#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:47:43 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/00/7230033.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_7230033
loop_
_publ_author_name
'Zeng, Cheng-Hui'
'Wu, Haiming'
'Luo, Zhixun'
'Yao, Jiannian'
_publ_section_title
;
 Weak interactions cause selective cocrystal formation of lanthanide
 nitrates and tetra-2-pyridinylpyrazine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1123
_journal_paper_doi               10.1039/C7CE02098H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C24 H18 Er N11 O15'
_chemical_formula_weight         867.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                101.61(3)
_cell_formula_units_Z            2
_cell_length_a                   10.564(2)
_cell_length_b                   12.125(2)
_cell_length_c                   12.807(3)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4824
_cell_measurement_theta_min      1.7129
_cell_volume                     1491.7(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18768
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.8223
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0303
_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)+(0.0419P)²+1.3077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                6484
_reflns_number_total             6781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce02098h2.cif
_cod_data_source_block           2-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230030--7230033.cif.
;
_cod_original_cell_volume        1491.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7230033
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_calc_flag
_atom_site_refinement_flags
C15 C 0.6277(3) 1.6631(3) 0.4117(3) 0.0295(8) Uani 1 1 d .
H15A H 0.5838 1.7190 0.4569 0.035 Uiso 1 1 calc R
N10 N 0.7556(3) 1.4969(3) 0.2789(2) 0.0234(6) Uani 1 1 d .
N9 N 0.9461(3) 1.5966(2) 0.5413(2) 0.0206(5) Uani 1 1 d .
C18 C 0.9000(3) 1.5143(3) 0.4401(3) 0.0206(6) Uani 1 1 d .
C17 C 0.7897(3) 1.5459(3) 0.3905(3) 0.0212(6) Uani 1 1 d .
C16 C 0.7260(3) 1.6309(3) 0.4594(3) 0.0260(7) Uani 1 1 d .
H16A H 0.7493 1.6656 0.5367 0.031 Uiso 1 1 calc R
C13 C 0.6602(3) 1.5289(3) 0.2320(3) 0.0289(8) Uani 1 1 d .
H13A H 0.6384 1.4938 0.1546 0.035 Uiso 1 1 calc R
C14 C 0.5948(3) 1.6122(4) 0.2966(3) 0.0320(8) Uani 1 1 d .
H14A H 0.5295 1.6340 0.2636 0.038 Uiso 1 1 calc R
C1 C 0.7708(5) 0.6845(4) -0.1103(4) 0.0451(11) Uani 1 1 d .
H1A H 0.8388 0.6700 -0.0737 0.054 Uiso 1 1 calc R
C2 C 0.7308(5) 0.6127(4) -0.2204(4) 0.0459(11) Uani 1 1 d .
H2A H 0.7721 0.5511 -0.2587 0.055 Uiso 1 1 calc R
C10 C 0.6327(4) 0.9717(4) 0.3658(3) 0.0343(8) Uani 1 1 d .
H10B H 0.6060 1.0021 0.4373 0.041 Uiso 1 1 calc R
C12 C 0.7643(4) 0.8610(4) 0.2422(4) 0.0349(9) Uani 1 1 d .
H12A H 0.8282 0.8162 0.2291 0.042 Uiso 1 1 calc R
N7 N 0.7145(3) 0.7756(3) -0.0537(3) 0.0349(7) Uani 1 1 d .
C5 C 0.6153(4) 0.7971(3) -0.1049(3) 0.0279(7) Uani 1 1 d .
C4 C 0.5691(4) 0.7265(3) -0.2159(3) 0.0331(8) Uani 1 1 d .
H4A H 0.4998 0.7412 -0.2509 0.040 Uiso 1 1 calc R
C3 C 0.6288(5) 0.6331(4) -0.2736(4) 0.0418(10) Uani 1 1 d .
H3A H 0.5997 0.5845 -0.3482 0.050 Uiso 1 1 calc R
C6 C 0.5583(3) 0.9034(3) -0.0417(3) 0.0235(7) Uani 1 1 d .
C7 C 0.5605(3) 0.9670(3) 0.0755(3) 0.0235(7) Uani 1 1 d .
C9 C 0.5766(3) 0.9924(3) 0.2779(3) 0.0291(8) Uani 1 1 d .
H9B H 0.5129 1.0373 0.2900 0.035 Uiso 1 1 calc R
C11 C 0.7281(4) 0.9063(3) 0.3475(4) 0.0365(9) Uani 1 1 d .
H11A H 0.7671 0.8933 0.4065 0.044 Uiso 1 1 calc R
N8 N 0.7091(3) 0.8798(3) 0.1563(3) 0.0296(7) Uani 1 1 d .
C8 C 0.6166(3) 0.9452(3) 0.1721(3) 0.0247(7) Uani 1 1 d .
Er1 Er 1.170819(13) 0.760546(12) 0.283486(12) 0.01952(6) Uani 1 1 d .
N4 N 1.3496(3) 0.6960(3) 0.1186(2) 0.0265(6) Uani 1 1 d .
N2 N 1.0040(3) 0.8382(3) 0.4537(2) 0.0231(6) Uani 1 1 d .
O6 O 0.9334(2) 0.8767(2) 0.5248(2) 0.0293(5) Uani 1 1 d .
O2 O 1.2961(2) 0.9705(2) 0.3526(2) 0.0311(6) Uani 1 1 d .
O7 O 1.0320(2) 0.5579(2) 0.1962(2) 0.0296(5) Uani 1 1 d .
O12 O 1.4273(3) 0.6699(3) 0.0495(2) 0.0428(7) Uani 1 1 d .
O8 O 1.0100(3) 0.6882(2) 0.1229(2) 0.0324(6) Uani 1 1 d .
O13 O 1.3574(2) 0.7815(2) 0.4130(2) 0.0264(5) Uani 1 1 d .
O5 O 1.1269(2) 0.8673(2) 0.4732(2) 0.0311(6) Uani 1 1 d .
O10 O 1.3041(3) 0.7899(2) 0.1392(2) 0.0310(6) Uani 1 1 d .
O9 O 0.8757(3) 0.5106(3) 0.0627(2) 0.0394(7) Uani 1 1 d .
O4 O 0.9608(2) 0.7652(2) 0.3539(2) 0.0263(5) Uani 1 1 d .
N3 N 0.9698(3) 0.5828(3) 0.1247(3) 0.0286(6) Uani 1 1 d .
O15 O 1.3489(3) 0.6785(3) 0.5226(3) 0.0444(7) Uani 1 1 d .
N5 N 1.3010(3) 0.6989(3) 0.4461(2) 0.0259(6) Uani 1 1 d .
O14 O 1.1896(2) 0.6381(2) 0.3936(2) 0.0258(5) Uani 1 1 d .
O11 O 1.3101(3) 0.6319(2) 0.1762(2) 0.0315(6) Uani 1 1 d .
O1 O 1.1191(2) 0.9274(2) 0.2456(2) 0.0318(6) Uani 1 1 d .
N1 N 1.2221(3) 1.0059(3) 0.2983(3) 0.0298(7) Uani 1 1 d .
O3 O 1.2461(3) 1.1077(2) 0.2965(3) 0.0450(8) Uani 1 1 d .
N6 N 0.4973(3) 0.9400(3) -0.1111(2) 0.0243(6) Uani 1 1 d .
C19 C 1.0426(3) 1.5878(3) 0.6042(3) 0.0202(6) Uani 1 1 d .
C20 C 1.0734(3) 1.6923(3) 0.7144(3) 0.0220(6) Uani 1 1 d .
C21 C 1.0283(3) 1.7971(3) 0.7306(3) 0.0272(7) Uani 1 1 d .
H21A H 0.9841 1.8051 0.6711 0.033 Uiso 1 1 calc R
N11 N 1.1389(3) 1.6826(3) 0.8004(2) 0.0268(6) Uani 1 1 d .
C24 C 1.1588(4) 1.7708(4) 0.9027(3) 0.0339(8) Uani 1 1 d .
H24A H 1.2036 1.7611 0.9609 0.041 Uiso 1 1 calc R
C22 C 1.0499(4) 1.8888(3) 0.8354(3) 0.0303(8) Uani 1 1 d .
H22A H 1.0211 1.9595 0.8468 0.036 Uiso 1 1 calc R
C23 C 1.1147(4) 1.8752(4) 0.9237(3) 0.0342(8) Uani 1 1 d .
H23A H 1.1279 1.9351 0.9954 0.041 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'
Er Er -0.2586 4.9576 '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'
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
C16 C15 C14 120.0(3) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 N10 C13 121.0(3) . .
C18 N9 C19 123.2(3) . .
N9 C18 C19 118.6(3) . 2_786
N9 C18 C17 111.5(3) . .
C19 C18 C17 129.9(3) 2_786 .
N10 C17 C16 119.8(3) . .
N10 C17 C18 120.3(3) . .
C16 C17 C18 119.9(3) . .
C15 C16 C17 119.2(3) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
N10 C13 C14 121.2(3) . .
N10 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C13 C14 C15 118.8(3) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
N7 C1 C2 121.8(4) . .
N7 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C1 C2 C3 118.9(4) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C11 C10 C9 120.2(4) . .
C11 C10 H10B 119.9 . .
C9 C10 H10B 119.9 . .
N8 C12 C11 121.0(4) . .
N8 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C5 N7 C1 119.9(4) . .
N7 C5 C4 121.1(3) . .
N7 C5 C6 118.9(3) . .
C4 C5 C6 119.9(3) . .
C5 C4 C3 118.3(4) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
C2 C3 C4 120.0(4) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
N6 C6 C7 117.8(3) . .
N6 C6 C5 111.8(3) . .
C7 C6 C5 130.4(3) . .
N6 C7 C6 119.0(3) 2_675 .
N6 C7 C8 111.0(3) 2_675 .
C6 C7 C8 130.0(3) . .
C8 C9 C10 119.0(4) . .
C8 C9 H9B 120.5 . .
C10 C9 H9B 120.5 . .
C12 C11 C10 119.1(4) . .
C12 C11 H11A 120.5 . .
C10 C11 H11A 120.5 . .
C12 N8 C8 121.3(3) . .
N8 C8 C9 119.6(3) . .
N8 C8 C7 119.7(3) . .
C9 C8 C7 120.8(3) . .
O1 Er1 O5 84.98(10) . .
O1 Er1 O4 78.65(9) . .
O5 Er1 O4 52.76(9) . .
O1 Er1 O14 156.09(9) . .
O5 Er1 O14 71.35(9) . .
O4 Er1 O14 84.16(8) . .
O1 Er1 O8 69.34(9) . .
O5 Er1 O8 123.21(9) . .
O4 Er1 O8 72.49(9) . .
O14 Er1 O8 120.92(9) . .
O1 Er1 O10 72.92(9) . .
O5 Er1 O10 141.00(9) . .
O4 Er1 O10 145.12(9) . .
O14 Er1 O10 128.41(8) . .
O8 Er1 O10 78.77(9) . .
O1 Er1 O7 120.17(9) . .
O5 Er1 O7 113.40(9) . .
O4 Er1 O7 71.98(9) . .
O14 Er1 O7 68.77(9) . .
O8 Er1 O7 52.63(9) . .
O10 Er1 O7 105.50(9) . .
O1 Er1 O11 124.73(9) . .
O5 Er1 O11 142.25(9) . .
O4 Er1 O11 145.57(9) . .
O14 Er1 O11 78.32(8) . .
O8 Er1 O11 91.47(9) . .
O10 Er1 O11 52.28(8) . .
O7 Er1 O11 74.10(9) . .
O1 Er1 O2 52.71(9) . .
O5 Er1 O2 69.86(9) . .
O4 Er1 O2 106.72(9) . .
O14 Er1 O2 118.60(9) . .
O8 Er1 O2 119.92(9) . .
O10 Er1 O2 71.17(9) . .
O7 Er1 O2 172.55(8) . .
O11 Er1 O2 107.68(9) . .
O1 Er1 O13 123.53(9) . .
O5 Er1 O13 71.58(9) . .
O4 Er1 O13 118.64(8) . .
O14 Er1 O13 52.49(8) . .
O8 Er1 O13 163.11(9) . .
O10 Er1 O13 94.12(9) . .
O7 Er1 O13 116.29(9) . .
O11 Er1 O13 72.26(9) . .
O2 Er1 O13 70.94(9) . .
O1 Er1 N2 79.74(9) . .
O5 Er1 N2 26.34(8) . .
O4 Er1 N2 26.47(8) . .
O14 Er1 N2 77.49(8) . .
O8 Er1 N2 97.68(9) . .
O10 Er1 N2 151.93(8) . .
O7 Er1 N2 93.55(9) . .
O11 Er1 N2 155.51(8) . .
O2 Er1 N2 87.34(9) . .
O13 Er1 N2 95.67(8) . .
O1 Er1 N1 26.48(9) . .
O5 Er1 N1 77.50(9) . .
O4 Er1 N1 94.24(9) . .
O14 Er1 N1 141.89(9) . .
O8 Er1 N1 94.33(10) . .
O10 Er1 N1 68.34(9) . .
O7 Er1 N1 146.42(9) . .
O11 Er1 N1 117.69(9) . .
O2 Er1 N1 26.32(9) . .
O13 Er1 N1 97.25(9) . .
N2 Er1 N1 84.34(9) . .
O12 N4 O10 122.3(3) . .
O12 N4 O11 122.3(3) . .
O10 N4 O11 115.4(3) . .
O12 N4 Er1 179.0(3) . .
O10 N4 Er1 57.42(16) . .
O11 N4 Er1 57.93(16) . .
O6 N2 O5 122.3(3) . .
O6 N2 O4 122.7(3) . .
O5 N2 O4 115.0(3) . .
O6 N2 Er1 176.5(2) . .
O5 N2 Er1 57.49(16) . .
O4 N2 Er1 57.62(15) . .
N1 O2 Er1 94.8(2) . .
N3 O7 Er1 95.2(2) . .
N3 O8 Er1 96.16(19) . .
N5 O13 Er1 94.83(18) . .
N2 O5 Er1 96.17(19) . .
N4 O10 Er1 96.50(19) . .
N2 O4 Er1 95.90(18) . .
O9 N3 O7 122.2(3) . .
O9 N3 O8 122.1(3) . .
O7 N3 O8 115.7(3) . .
O9 N3 Er1 174.3(2) . .
O7 N3 Er1 58.43(16) . .
O8 N3 Er1 57.50(16) . .
O15 N5 O13 122.6(3) . .
O15 N5 O14 122.0(3) . .
O13 N5 O14 115.5(3) . .
O15 N5 Er1 173.7(2) . .
O13 N5 Er1 58.94(15) . .
O14 N5 Er1 56.94(15) . .
N5 O14 Er1 96.67(18) . .
N4 O11 Er1 95.87(19) . .
N1 O1 Er1 96.70(19) . .
O3 N1 O2 122.7(3) . .
O3 N1 O1 121.8(3) . .
O2 N1 O1 115.4(3) . .
O3 N1 Er1 175.2(3) . .
O2 N1 Er1 58.89(16) . .
O1 N1 Er1 56.82(15) . .
C7 N6 C6 123.2(3) 2_675 .
N9 C19 C18 118.2(3) . 2_786
N9 C19 C20 111.6(3) . .
C18 C19 C20 130.1(3) 2_786 .
N11 C20 C21 119.7(3) . .
N11 C20 C19 119.7(3) . .
C21 C20 C19 120.5(3) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C24 N11 C20 121.1(3) . .
N11 C24 C23 121.7(3) . .
N11 C24 H24A 119.2 . .
C23 C24 H24A 119.2 . .
C21 C22 C23 119.7(3) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C24 C23 C22 118.3(3) . .
C24 C23 H23A 120.8 . .
C22 C23 H23A 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 C16 1.383(5) .
C15 C14 1.382(6) .
C15 H15A 0.9300 .
N10 C17 1.345(4) .
N10 C13 1.351(4) .
N9 C18 1.327(4) .
N9 C19 1.331(4) .
C18 C19 1.426(5) 2_786
C18 C17 1.494(4) .
C17 C16 1.395(5) .
C16 H16A 0.9300 .
C13 C14 1.374(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C1 N7 1.344(5) .
C1 C2 1.368(7) .
C1 H1A 0.9300 .
C2 C3 1.373(7) .
C2 H2A 0.9300 .
C10 C11 1.378(6) .
C10 C9 1.384(5) .
C10 H10B 0.9300 .
C12 N8 1.345(5) .
C12 C11 1.356(6) .
C12 H12A 0.9300 .
N7 C5 1.342(5) .
C5 C4 1.386(5) .
C5 C6 1.504(5) .
C4 C3 1.390(6) .
C4 H4A 0.9300 .
C3 H3A 0.9300 .
C6 N6 1.334(4) .
C6 C7 1.416(5) .
C7 N6 1.330(4) 2_675
C7 C8 1.490(5) .
C9 C8 1.381(5) .
C9 H9B 0.9300 .
C11 H11A 0.9300 .
N8 C8 1.352(4) .
Er1 O1 2.401(2) .
Er1 O5 2.413(3) .
Er1 O4 2.415(2) .
Er1 O14 2.417(2) .
Er1 O8 2.417(3) .
Er1 O10 2.429(3) .
Er1 O7 2.438(3) .
Er1 O11 2.440(3) .
Er1 O2 2.448(3) .
Er1 O13 2.462(2) .
Er1 N2 2.844(3) .
Er1 N1 2.849(3) .
N4 O12 1.221(4) .
N4 O10 1.267(4) .
N4 O11 1.271(4) .
N2 O6 1.211(4) .
N2 O5 1.269(4) .
N2 O4 1.275(4) .
O2 N1 1.268(4) .
O7 N3 1.271(4) .
O8 N3 1.272(4) .
O13 N5 1.270(4) .
O9 N3 1.226(4) .
O15 N5 1.216(4) .
N5 O14 1.282(4) .
O1 N1 1.279(4) .
N1 O3 1.218(4) .
N6 C7 1.330(4) 2_675
C19 C18 1.426(5) 2_786
C19 C20 1.494(5) .
C20 N11 1.341(4) .
C20 C21 1.394(5) .
C21 C22 1.379(5) .
C21 H21A 0.9300 .
N11 C24 1.340(5) .
C24 C23 1.374(5) .
C24 H24A 0.9300 .
C22 C23 1.388(5) .
C22 H22A 0.9300 .
C23 H23A 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C19 N9 C18 C19 -0.7(5) . 2_786
C19 N9 C18 C17 178.4(3) . .
C13 N10 C17 C16 0.1(5) . .
C13 N10 C17 C18 -176.8(3) . .
N9 C18 C17 N10 160.0(3) . .
C19 C18 C17 N10 -21.0(5) 2_786 .
N9 C18 C17 C16 -16.9(4) . .
C19 C18 C17 C16 162.2(3) 2_786 .
C14 C15 C16 C17 -0.8(5) . .
N10 C17 C16 C15 0.4(5) . .
C18 C17 C16 C15 177.2(3) . .
C17 N10 C13 C14 -0.1(5) . .
N10 C13 C14 C15 -0.3(5) . .
C16 C15 C14 C13 0.7(5) . .
N7 C1 C2 C3 -1.2(6) . .
C2 C1 N7 C5 0.7(6) . .
C1 N7 C5 C4 0.2(6) . .
C1 N7 C5 C6 -176.9(3) . .
N7 C5 C4 C3 -0.6(5) . .
C6 C5 C4 C3 176.5(3) . .
C1 C2 C3 C4 0.8(6) . .
C5 C4 C3 C2 0.1(5) . .
N7 C5 C6 N6 157.2(3) . .
C4 C5 C6 N6 -20.0(4) . .
N7 C5 C6 C7 -22.6(5) . .
C4 C5 C6 C7 160.2(4) . .
N6 C6 C7 N6 -0.2(5) . 2_675
C5 C6 C7 N6 179.6(3) . 2_675
N6 C6 C7 C8 177.9(3) . .
C5 C6 C7 C8 -2.3(6) . .
C11 C10 C9 C8 0.8(6) . .
N8 C12 C11 C10 0.4(6) . .
C9 C10 C11 C12 -1.1(6) . .
C11 C12 N8 C8 0.5(6) . .
C12 N8 C8 C9 -0.8(5) . .
C12 N8 C8 C7 178.3(3) . .
C10 C9 C8 N8 0.2(5) . .
C10 C9 C8 C7 -178.9(3) . .
N6 C7 C8 N8 -161.3(3) 2_675 .
C6 C7 C8 N8 20.5(5) . .
N6 C7 C8 C9 17.8(5) 2_675 .
C6 C7 C8 C9 -160.4(3) . .
O1 Er1 N4 O12 82(15) . .
O5 Er1 N4 O12 -14(16) . .
O4 Er1 N4 O12 163(15) . .
O14 Er1 N4 O12 -90(15) . .
O8 Er1 N4 O12 150(15) . .
O10 Er1 N4 O12 74(15) . .
O7 Er1 N4 O12 -158(15) . .
O11 Er1 N4 O12 -106(16) . .
O2 Er1 N4 O12 30(15) . .
O13 Er1 N4 O12 -41(15) . .
N2 Er1 N4 O12 17(16) . .
N1 Er1 N4 O12 56(15) . .
O1 Er1 N4 O10 7.3(2) . .
O5 Er1 N4 O10 -88.2(3) . .
O4 Er1 N4 O10 89.0(3) . .
O14 Er1 N4 O10 -164.09(19) . .
O8 Er1 N4 O10 75.4(2) . .
O7 Er1 N4 O10 127.8(2) . .
O11 Er1 N4 O10 179.8(3) . .
O2 Er1 N4 O10 -44.8(2) . .
O13 Er1 N4 O10 -115.6(2) . .
N2 Er1 N4 O10 -57.1(13) . .
N1 Er1 N4 O10 -18.7(2) . .
O1 Er1 N4 O11 -172.54(19) . .
O5 Er1 N4 O11 92.0(3) . .
O4 Er1 N4 O11 -90.8(3) . .
O14 Er1 N4 O11 16.1(2) . .
O8 Er1 N4 O11 -104.5(2) . .
O10 Er1 N4 O11 -179.8(3) . .
O7 Er1 N4 O11 -52.0(2) . .
O2 Er1 N4 O11 135.4(2) . .
O13 Er1 N4 O11 64.5(2) . .
N2 Er1 N4 O11 123.1(13) . .
N1 Er1 N4 O11 161.5(2) . .
O1 Er1 N2 O6 -12(4) . .
O5 Er1 N2 O6 88(4) . .
O4 Er1 N2 O6 -97(4) . .
O14 Er1 N2 O6 161(4) . .
O8 Er1 N2 O6 -79(4) . .
O10 Er1 N2 O6 2(4) . .
O7 Er1 N2 O6 -132(4) . .
O11 Er1 N2 O6 170(4) . .
O2 Er1 N2 O6 41(4) . .
O13 Er1 N2 O6 111(4) . .
N1 Er1 N2 O6 15(4) . .
O1 Er1 N2 O5 -99.5(2) . .
O4 Er1 N2 O5 175.4(3) . .
O14 Er1 N2 O5 73.15(19) . .
O8 Er1 N2 O5 -166.77(19) . .
O10 Er1 N2 O5 -86.3(3) . .
O7 Er1 N2 O5 140.48(19) . .
O11 Er1 N2 O5 82.2(3) . .
O2 Er1 N2 O5 -46.93(19) . .
O13 Er1 N2 O5 23.60(19) . .
N1 Er1 N2 O5 -73.2(2) . .
O1 Er1 N2 O4 85.12(18) . .
O5 Er1 N2 O4 -175.4(3) . .
O14 Er1 N2 O4 -102.24(18) . .
O8 Er1 N2 O4 17.84(19) . .
O10 Er1 N2 O4 98.4(2) . .
O7 Er1 N2 O4 -34.91(18) . .
O11 Er1 N2 O4 -93.2(3) . .
O2 Er1 N2 O4 137.68(19) . .
O13 Er1 N2 O4 -151.79(18) . .
N1 Er1 N2 O4 111.46(19) . .
O1 Er1 O2 N1 -3.47(18) . .
O5 Er1 O2 N1 -102.8(2) . .
O4 Er1 O2 N1 -64.3(2) . .
O14 Er1 O2 N1 -156.79(18) . .
O8 Er1 O2 N1 14.7(2) . .
O10 Er1 O2 N1 79.04(19) . .
O7 Er1 O2 N1 14.5(7) . .
O11 Er1 O2 N1 117.12(19) . .
O13 Er1 O2 N1 -179.5(2) . .
N2 Er1 O2 N1 -82.60(19) . .
O1 Er1 O7 N3 13.5(2) . .
O5 Er1 O7 N3 111.63(19) . .
O4 Er1 O7 N3 78.16(19) . .
O14 Er1 O7 N3 168.8(2) . .
O8 Er1 O7 N3 -3.23(17) . .
O10 Er1 O7 N3 -65.5(2) . .
O11 Er1 O7 N3 -107.8(2) . .
O2 Er1 O7 N3 -2.9(7) . .
O13 Er1 O7 N3 -168.17(17) . .
N2 Er1 O7 N3 93.72(19) . .
N1 Er1 O7 N3 8.6(3) . .
O1 Er1 O8 N3 -161.3(2) . .
O5 Er1 O8 N3 -92.3(2) . .
O4 Er1 O8 N3 -77.1(2) . .
O14 Er1 O8 N3 -5.4(2) . .
O10 Er1 O8 N3 122.9(2) . .
O7 Er1 O8 N3 3.24(17) . .
O11 Er1 O8 N3 71.9(2) . .
O2 Er1 O8 N3 -176.72(18) . .
O13 Er1 O8 N3 56.5(4) . .
N2 Er1 O8 N3 -85.4(2) . .
N1 Er1 O8 N3 -170.23(19) . .
O1 Er1 O13 N5 146.62(18) . .
O5 Er1 O13 N5 75.98(19) . .
O4 Er1 O13 N5 51.3(2) . .
O14 Er1 O13 N5 -4.28(17) . .
O8 Er1 O13 N5 -76.9(3) . .
O10 Er1 O13 N5 -141.16(19) . .
O7 Er1 O13 N5 -31.6(2) . .
O11 Er1 O13 N5 -93.01(19) . .
O2 Er1 O13 N5 150.4(2) . .
N2 Er1 O13 N5 65.19(19) . .
N1 Er1 O13 N5 150.17(19) . .
O6 N2 O5 Er1 -175.9(3) . .
O4 N2 O5 Er1 4.3(3) . .
O1 Er1 O5 N2 76.98(19) . .
O4 Er1 O5 N2 -2.58(17) . .
O14 Er1 O5 N2 -99.57(19) . .
O8 Er1 O5 N2 15.7(2) . .
O10 Er1 O5 N2 131.74(18) . .
O7 Er1 O5 N2 -43.8(2) . .
O11 Er1 O5 N2 -137.87(18) . .
O2 Er1 O5 N2 129.0(2) . .
O13 Er1 O5 N2 -155.2(2) . .
N1 Er1 O5 N2 102.7(2) . .
O12 N4 O10 Er1 -178.8(3) . .
O11 N4 O10 Er1 0.2(3) . .
O1 Er1 O10 N4 -172.5(2) . .
O5 Er1 O10 N4 129.19(19) . .
O4 Er1 O10 N4 -135.66(19) . .
O14 Er1 O10 N4 19.9(2) . .
O8 Er1 O10 N4 -100.9(2) . .
O7 Er1 O10 N4 -55.1(2) . .
O11 Er1 O10 N4 -0.10(18) . .
O2 Er1 O10 N4 131.9(2) . .
O13 Er1 O10 N4 63.7(2) . .
N2 Er1 O10 N4 173.89(17) . .
N1 Er1 O10 N4 159.8(2) . .
O6 N2 O4 Er1 175.9(3) . .
O5 N2 O4 Er1 -4.3(3) . .
O1 Er1 O4 N2 -89.74(18) . .
O5 Er1 O4 N2 2.57(16) . .
O14 Er1 O4 N2 73.54(18) . .
O8 Er1 O4 N2 -161.44(19) . .
O10 Er1 O4 N2 -125.49(19) . .
O7 Er1 O4 N2 143.08(19) . .
O11 Er1 O4 N2 132.94(19) . .
O2 Er1 O4 N2 -44.61(19) . .
O13 Er1 O4 N2 32.4(2) . .
N1 Er1 O4 N2 -68.23(19) . .
Er1 O7 N3 O9 -173.3(3) . .
Er1 O7 N3 O8 5.4(3) . .
Er1 O8 N3 O9 173.3(3) . .
Er1 O8 N3 O7 -5.5(3) . .
O1 Er1 N3 O9 -71(3) . .
O5 Er1 N3 O9 16(3) . .
O4 Er1 N3 O9 5(3) . .
O14 Er1 N3 O9 87(3) . .
O8 Er1 N3 O9 -88(3) . .
O10 Er1 N3 O9 -144(3) . .
O7 Er1 N3 O9 98(3) . .
O11 Er1 N3 O9 165(3) . .
O2 Er1 N3 O9 -83(3) . .
O13 Er1 N3 O9 115(3) . .
N2 Er1 N3 O9 10(3) . .
N1 Er1 N3 O9 -77(3) . .
O1 Er1 N3 O7 -168.30(19) . .
O5 Er1 N3 O7 -81.5(2) . .
O4 Er1 N3 O7 -92.3(2) . .
O14 Er1 N3 O7 -10.44(19) . .
O8 Er1 N3 O7 174.2(3) . .
O10 Er1 N3 O7 118.58(19) . .
O11 Er1 N3 O7 67.21(19) . .
O2 Er1 N3 O7 179.32(17) . .
O13 Er1 N3 O7 17.3(3) . .
N2 Er1 N3 O7 -88.25(19) . .
N1 Er1 N3 O7 -174.50(18) . .
O1 Er1 N3 O8 17.5(2) . .
O5 Er1 N3 O8 104.3(2) . .
O4 Er1 N3 O8 93.5(2) . .
O14 Er1 N3 O8 175.35(19) . .
O10 Er1 N3 O8 -55.6(2) . .
O7 Er1 N3 O8 -174.2(3) . .
O11 Er1 N3 O8 -107.0(2) . .
O2 Er1 N3 O8 5.1(3) . .
O13 Er1 N3 O8 -156.89(18) . .
N2 Er1 N3 O8 97.6(2) . .
N1 Er1 N3 O8 11.3(2) . .
Er1 O13 N5 O15 -172.8(3) . .
Er1 O13 N5 O14 7.1(3) . .
O1 Er1 N5 O15 55(2) . .
O5 Er1 N5 O15 12(2) . .
O4 Er1 N5 O15 -30(2) . .
O14 Er1 N5 O15 -82(2) . .
O8 Er1 N5 O15 -105(2) . .
O10 Er1 N5 O15 149(2) . .
O7 Er1 N5 O15 -102(2) . .
O11 Er1 N5 O15 -175(2) . .
O2 Er1 N5 O15 78(2) . .
O13 Er1 N5 O15 106(2) . .
N2 Er1 N5 O15 -9(2) . .
N1 Er1 N5 O15 71(2) . .
O1 Er1 N5 O13 -50.3(2) . .
O5 Er1 N5 O13 -94.1(2) . .
O4 Er1 N5 O13 -135.80(19) . .
O14 Er1 N5 O13 172.3(3) . .
O8 Er1 N5 O13 149.58(19) . .
O10 Er1 N5 O13 43.2(2) . .
O7 Er1 N5 O13 151.91(19) . .
O11 Er1 N5 O13 79.31(19) . .
O2 Er1 N5 O13 -27.92(19) . .
N2 Er1 N5 O13 -114.85(19) . .
N1 Er1 N5 O13 -34.6(2) . .
O1 Er1 N5 O14 137.33(19) . .
O5 Er1 N5 O14 93.53(19) . .
O4 Er1 N5 O14 51.87(19) . .
O8 Er1 N5 O14 -22.8(3) . .
O10 Er1 N5 O14 -129.10(18) . .
O7 Er1 N5 O14 -20.43(19) . .
O11 Er1 N5 O14 -93.02(19) . .
O2 Er1 N5 O14 159.74(18) . .
O13 Er1 N5 O14 -172.3(3) . .
N2 Er1 N5 O14 72.81(19) . .
N1 Er1 N5 O14 153.10(17) . .
O15 N5 O14 Er1 172.7(3) . .
O13 N5 O14 Er1 -7.3(3) . .
O1 Er1 O14 N5 -85.0(3) . .
O5 Er1 O14 N5 -76.45(19) . .
O4 Er1 O14 N5 -129.04(19) . .
O8 Er1 O14 N5 165.40(17) . .
O10 Er1 O14 N5 64.7(2) . .
O7 Er1 O14 N5 158.0(2) . .
O11 Er1 O14 N5 80.75(19) . .
O2 Er1 O14 N5 -23.2(2) . .
O13 Er1 O14 N5 4.26(17) . .
N2 Er1 O14 N5 -103.08(19) . .
N1 Er1 O14 N5 -39.6(2) . .
O12 N4 O11 Er1 178.8(3) . .
O10 N4 O11 Er1 -0.2(3) . .
O1 Er1 O11 N4 9.0(2) . .
O5 Er1 O11 N4 -127.18(19) . .
O4 Er1 O11 N4 135.00(19) . .
O14 Er1 O11 N4 -164.0(2) . .
O8 Er1 O11 N4 74.7(2) . .
O10 Er1 O11 N4 0.10(17) . .
O7 Er1 O11 N4 125.0(2) . .
O2 Er1 O11 N4 -47.5(2) . .
O13 Er1 O11 N4 -110.0(2) . .
N2 Er1 O11 N4 -173.07(18) . .
N1 Er1 O11 N4 -21.0(2) . .
O5 Er1 O1 N1 71.9(2) . .
O4 Er1 O1 N1 124.9(2) . .
O14 Er1 O1 N1 80.0(3) . .
O8 Er1 O1 N1 -159.7(2) . .
O10 Er1 O1 N1 -75.6(2) . .
O7 Er1 O1 N1 -173.90(18) . .
O11 Er1 O1 N1 -82.9(2) . .
O2 Er1 O1 N1 3.45(18) . .
O13 Er1 O1 N1 7.9(2) . .
N2 Er1 O1 N1 98.0(2) . .
Er1 O2 N1 O3 -174.7(3) . .
Er1 O2 N1 O1 5.7(3) . .
Er1 O1 N1 O3 174.5(3) . .
Er1 O1 N1 O2 -5.9(3) . .
O1 Er1 N1 O3 -75(3) . .
O5 Er1 N1 O3 -179(100) . .
O4 Er1 N1 O3 -129(3) . .
O14 Er1 N1 O3 145(3) . .
O8 Er1 N1 O3 -56(3) . .
O10 Er1 N1 O3 20(3) . .
O7 Er1 N1 O3 -66(3) . .
O11 Er1 N1 O3 38(3) . .
O2 Er1 N1 O3 111(3) . .
O13 Er1 N1 O3 112(3) . .
N2 Er1 N1 O3 -153(3) . .
O1 Er1 N1 O2 173.8(3) . .
O5 Er1 N1 O2 69.68(19) . .
O4 Er1 N1 O2 120.05(19) . .
O14 Er1 N1 O2 34.1(2) . .
O8 Er1 N1 O2 -167.2(2) . .
O10 Er1 N1 O2 -91.1(2) . .
O7 Er1 N1 O2 -176.64(17) . .
O11 Er1 N1 O2 -73.3(2) . .
O13 Er1 N1 O2 0.4(2) . .
N2 Er1 N1 O2 95.5(2) . .
O5 Er1 N1 O1 -104.1(2) . .
O4 Er1 N1 O1 -53.7(2) . .
O14 Er1 N1 O1 -139.7(2) . .
O8 Er1 N1 O1 19.0(2) . .
O10 Er1 N1 O1 95.1(2) . .
O7 Er1 N1 O1 9.6(3) . .
O11 Er1 N1 O1 112.9(2) . .
O2 Er1 N1 O1 -173.8(3) . .
O13 Er1 N1 O1 -173.35(19) . .
N2 Er1 N1 O1 -78.3(2) . .
C7 C6 N6 C7 0.2(5) . 2_675
C5 C6 N6 C7 -179.6(3) . 2_675
C18 N9 C19 C18 0.7(5) . 2_786
C18 N9 C19 C20 -179.4(3) . .
N9 C19 C20 N11 160.5(3) . .
C18 C19 C20 N11 -19.6(5) 2_786 .
N9 C19 C20 C21 -15.8(4) . .
C18 C19 C20 C21 164.1(3) 2_786 .
N11 C20 C21 C22 -1.0(5) . .
C19 C20 C21 C22 175.3(3) . .
C21 C20 N11 C24 1.8(5) . .
C19 C20 N11 C24 -174.5(3) . .
C20 N11 C24 C23 -0.7(6) . .
C20 C21 C22 C23 -0.8(6) . .
N11 C24 C23 C22 -1.0(6) . .
C21 C22 C23 C24 1.8(6) . .
