#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002895.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_7002895
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety
;
2(C24 H20 Er N8 O6), 2(C12 H4 N4), C H4 O, C H5 O, 2(H2 O)
;
_chemical_formula_sum            'C37 H30.5 Er N12 O8'
_chemical_formula_weight         938.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.053(2)
_cell_length_b                   25.483(5)
_cell_length_c                   15.384(3)
_cell_measurement_reflns_used    30293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      5.98
_cell_volume                     4151.9(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40103
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.5207
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for
Absorption Correction Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9474
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0383
_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)+(0.0472P)²+8.2066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                7461
_reflns_number_total             9474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4151.9(14)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_original_formula_sum        'C37 H30.50 Er N12 O8'
_cod_database_code               7002895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C37 C 0.8684(18) 0.2556(7) 0.4207(12) 0.096(5) Uani 0.50 1 d PU . .
H13 H 0.8275 0.2777 0.3703 0.143 Uiso 0.50 1 calc PR . .
H14 H 0.8527 0.2195 0.4033 0.143 Uiso 0.50 1 calc PR . .
H15 H 0.9576 0.2621 0.4383 0.143 Uiso 0.50 1 calc PR . .
O8 O 0.5174(9) 0.3864(4) 0.5750(6) 0.070(2) Uani 0.50 1 d PU . .
H16 H 0.5749 0.3995 0.6152 0.104 Uiso 0.50 1 calc PR . .
O9 O 0.8235(10) 0.2658(4) 0.4893(7) 0.072(2) Uani 0.50 1 d PU . .
H20 H 0.8046 0.2382 0.5096 0.109 Uiso 1 1 calc R . .
O7 O 0.0545(3) 0.29016(14) 0.1940(2) 0.0494(8) Uani 1 1 d . . .
H33 H 0.0258 0.3201 0.2043 0.074 Uiso 1 1 d R . .
H34 H -0.0021 0.2670 0.1885 0.074 Uiso 1 1 d R . .
C1 C 0.6114(5) 0.18287(17) 0.2887(3) 0.0367(10) Uani 1 1 d . . .
C2 C 0.6936(5) 0.16070(17) 0.2438(3) 0.0360(10) Uani 1 1 d . . .
C3 C 0.7754(5) 0.19484(19) 0.2166(4) 0.0457(12) Uani 1 1 d . . .
C4 C 0.6956(4) 0.10520(17) 0.2314(3) 0.0330(9) Uani 1 1 d . . .
C5 C 0.6130(4) 0.07175(18) 0.2609(3) 0.0355(10) Uani 1 1 d . . .
H1 H 0.5571 0.0863 0.2893 0.043 Uiso 1 1 calc R . .
C6 C 0.6130(4) 0.01908(18) 0.2488(3) 0.0359(10) Uani 1 1 d . . .
H2 H 0.5565 -0.0015 0.2684 0.043 Uiso 1 1 calc R . .
C7 C 0.6975(4) -0.00534(18) 0.2071(3) 0.0346(9) Uani 1 1 d . . .
C8 C 0.7804(4) 0.02782(19) 0.1775(3) 0.0364(10) Uani 1 1 d . . .
H83 H 0.8370 0.0131 0.1499 0.044 Uiso 1 1 calc R . .
C9 C 0.7792(4) 0.08139(17) 0.1888(3) 0.0320(9) Uani 1 1 d . . .
H94 H 0.8342 0.1022 0.1681 0.038 Uiso 1 1 calc R . .
C10 C 0.6973(5) -0.06003(19) 0.1965(4) 0.0432(11) Uani 1 1 d . . .
C11 C 0.6129(6) -0.0931(2) 0.2259(4) 0.0516(13) Uani 1 1 d . . .
C12 C 0.7825(6) -0.0859(2) 0.1582(4) 0.0575(15) Uani 1 1 d . . .
C13 C 0.2339(4) 0.17095(15) 0.5432(3) 0.0276(8) Uani 1 1 d . . .
C14 C 0.0820(5) 0.18365(18) 0.6254(3) 0.0404(11) Uani 1 1 d . . .
C15 C 0.1515(4) 0.14826(16) 0.5878(3) 0.0297(9) Uani 1 1 d . . .
C16 C 0.1362(4) 0.09297(16) 0.5918(3) 0.0272(8) Uani 1 1 d . . .
C17 C 0.0463(4) 0.06972(16) 0.6312(3) 0.0279(8) Uani 1 1 d . . .
H5 H -0.0025 0.0912 0.6568 0.034 Uiso 1 1 calc R . .
C18 C 0.0311(4) 0.01673(16) 0.6318(3) 0.0279(8) Uani 1 1 d . . .
H6 H -0.0281 0.0027 0.6578 0.033 Uiso 1 1 calc R . .
C19 C 0.1036(4) -0.01797(16) 0.5937(3) 0.0260(8) Uani 1 1 d . . .
C20 C 0.1942(4) 0.00566(16) 0.5555(3) 0.0308(9) Uani 1 1 d . . .
H7 H 0.2438 -0.0157 0.5305 0.037 Uiso 1 1 calc R . .
C21 C 0.2095(4) 0.05857(17) 0.5550(3) 0.0301(9) Uani 1 1 d . . .
H8 H 0.2695 0.0726 0.5298 0.036 Uiso 1 1 calc R . .
C22 C 0.0883(4) -0.07281(17) 0.5923(3) 0.0305(9) Uani 1 1 d . . .
C23 C -0.0023(4) -0.09828(17) 0.6279(3) 0.0347(10) Uani 1 1 d . . .
C24 C 0.1614(4) -0.10629(17) 0.5525(3) 0.0339(9) Uani 1 1 d . . .
C25 C 0.9004(7) 0.3754(3) 0.5962(4) 0.0735(19) Uani 1 1 d . . .
C26 C 0.9767(6) 0.3944(3) 0.5442(4) 0.0673(18) Uani 1 1 d . . .
C27 C 1.0520(8) 0.3551(4) 0.5192(5) 0.098(3) Uani 1 1 d . . .
C28 C 0.9883(6) 0.4447(3) 0.5195(4) 0.071(2) Uani 1 1 d . . .
C29 C 1.0731(6) 0.4639(3) 0.4755(4) 0.0683(19) Uani 1 1 d . . .
H9 H 1.1253 0.4393 0.4598 0.082 Uiso 1 1 calc R . .
C30 C 1.0880(5) 0.5134(3) 0.4536(4) 0.0661(19) Uani 1 1 d . . .
H10 H 1.1454 0.5219 0.4218 0.079 Uiso 1 1 calc R . .
C31 C 0.2597(9) 1.0116(3) 0.2715(7) 0.090(3) Uani 1 1 d . . .
C32 C 0.3180(7) 0.9738(2) 0.3349(6) 0.074(2) Uani 1 1 d . . .
C33 C 0.2784(7) 0.9211(3) 0.3119(6) 0.079(2) Uani 1 1 d . . .
C34 C 0.4074(7) 0.9870(2) 0.4154(5) 0.066(2) Uani 1 1 d . . .
C35 C 0.4701(7) 0.9479(2) 0.4814(6) 0.075(2) Uani 1 1 d . . .
H11 H 0.4510 0.9127 0.4682 0.090 Uiso 1 1 calc R . .
C36 C 0.5554(7) 0.9603(2) 0.5616(6) 0.074(2) Uani 1 1 d . . .
H12 H 0.5901 0.9336 0.6024 0.088 Uiso 1 1 calc R . .
Er1 Er 0.407016(17) 0.237438(7) 0.407114(12) 0.02523(7) Uani 1 1 d . . .
N1 N 0.5433(4) 0.19877(14) 0.3263(3) 0.0379(9) Uani 1 1 d . . .
N2 N 0.8423(6) 0.2224(2) 0.1936(4) 0.0661(15) Uani 1 1 d . . .
N3 N 0.5456(6) -0.1194(2) 0.2491(4) 0.0779(17) Uani 1 1 d . . .
N4 N 0.8515(7) -0.1077(2) 0.1287(5) 0.094(2) Uani 1 1 d . . .
N5 N 0.2986(4) 0.18944(14) 0.5055(2) 0.0350(8) Uani 1 1 d . . .
N6 N 0.0236(5) 0.2118(2) 0.6554(4) 0.0696(16) Uani 1 1 d . . .
N7 N -0.0745(5) -0.11898(18) 0.6559(3) 0.0535(12) Uani 1 1 d . . .
N8 N 0.2204(5) -0.13308(17) 0.5217(3) 0.0513(11) Uani 1 1 d . . .
N9 N 0.8387(6) 0.3602(3) 0.6419(5) 0.095(2) Uani 1 1 d . . .
N10 N 1.1155(8) 0.3235(3) 0.4974(5) 0.113(2) Uani 1 1 d U . .
N11 N 0.2046(9) 1.0410(4) 0.2167(6) 0.125(3) Uani 1 1 d U . .
N12 N 0.2443(7) 0.8797(2) 0.2930(5) 0.095(2) Uani 1 1 d . . .
O1 O 0.2991(4) 0.16725(14) 0.3210(2) 0.0541(10) Uani 1 1 d . . .
H21 H 0.2328 0.1543 0.3303 0.081 Uiso 1 1 d R . .
H22 H 0.2943 0.1658 0.2656 0.081 Uiso 1 1 d R . .
O2 O 0.5652(3) 0.19316(13) 0.5163(2) 0.0439(8) Uani 1 1 d . . .
H23 H 0.5702 0.2011 0.5697 0.066 Uiso 1 1 d R . .
H24 H 0.6307 0.1800 0.5093 0.066 Uiso 1 1 d R . .
O3 O 0.2056(4) 0.27198(17) 0.3673(2) 0.0604(12) Uani 1 1 d . . .
H25 H 0.1468 0.2703 0.3178 0.091 Uiso 1 1 d R . .
H26 H 0.1802 0.2887 0.4064 0.091 Uiso 1 1 d R . .
O4 O 0.4053(4) 0.29339(14) 0.5244(2) 0.0559(10) Uani 1 1 d . . .
H27 H 0.4442 0.3219 0.5385 0.084 Uiso 1 1 d R . .
H28 H 0.3513 0.2884 0.5524 0.084 Uiso 1 1 d R . .
O5 O 0.3717(3) 0.28175(15) 0.2707(2) 0.0528(10) Uani 1 1 d . . .
H29 H 0.3420 0.3130 0.2626 0.079 Uiso 1 1 d R . .
H30 H 0.4190 0.2779 0.2357 0.079 Uiso 1 1 d R . .
O6 O 0.5800(3) 0.29499(13) 0.4329(3) 0.0513(9) Uani 1 1 d . . .
H31 H 0.6553 0.2835 0.4512 0.077 Uiso 1 1 d R . .
H32 H 0.5763 0.3234 0.4056 0.077 Uiso 1 1 d R . .
C38 C 0.458(2) 0.4283(8) 0.5044(14) 0.123(7) Uani 0.50 1 d PU . .
H17 H 0.4502 0.4606 0.5347 0.185 Uiso 0.50 1 calc PR . .
H18 H 0.3754 0.4169 0.4693 0.185 Uiso 0.50 1 calc PR . .
H19 H 0.5100 0.4338 0.4650 0.185 Uiso 0.50 1 calc PR . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 C37 H13 109.5 . . ?
O9 C37 H14 109.5 . . ?
H13 C37 H14 109.5 . . ?
O9 C37 H15 109.5 . . ?
H13 C37 H15 109.5 . . ?
H14 C37 H15 109.5 . . ?
C38 O8 H16 109.5 . . ?
C37 O9 H20 109.5 . . ?
H33 O7 H34 109.6 . . ?
N1 C1 C2 177.0(5) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C4 122.6(4) . . ?
C1 C2 C4 120.0(4) . . ?
N2 C3 C2 179.3(6) . . ?
C9 C4 C5 117.2(4) . . ?
C9 C4 C2 121.6(4) . . ?
C5 C4 C2 121.2(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H1 119.1 . . ?
C4 C5 H1 119.1 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H2 119.2 . . ?
C7 C6 H2 119.2 . . ?
C10 C7 C8 122.4(4) . . ?
C10 C7 C6 120.6(4) . . ?
C8 C7 C6 117.0(4) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H83 119.3 . . ?
C7 C8 H83 119.3 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H94 119.5 . . ?
C4 C9 H94 119.5 . . ?
C7 C10 C12 122.2(5) . . ?
C7 C10 C11 122.0(5) . . ?
C12 C10 C11 115.7(5) . . ?
N3 C11 C10 179.8(8) . . ?
N4 C12 C10 178.4(8) . . ?
N5 C13 C15 178.6(5) . . ?
N6 C14 C15 178.7(6) . . ?
C14 C15 C13 116.1(4) . . ?
C14 C15 C16 121.9(4) . . ?
C13 C15 C16 121.9(4) . . ?
C21 C16 C15 120.4(4) . . ?
C21 C16 C17 117.3(4) . . ?
C15 C16 C17 122.3(4) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H5 119.5 . . ?
C16 C17 H5 119.5 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H6 119.1 . . ?
C19 C18 H6 119.1 . . ?
C22 C19 C18 122.8(4) . . ?
C22 C19 C20 120.5(4) . . ?
C18 C19 C20 116.7(4) . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H7 119.3 . . ?
C19 C20 H7 119.3 . . ?
C20 C21 C16 121.7(4) . . ?
C20 C21 H8 119.2 . . ?
C16 C21 H8 119.2 . . ?
C19 C22 C23 122.7(4) . . ?
C19 C22 C24 121.3(4) . . ?
C23 C22 C24 116.0(4) . . ?
N7 C23 C22 179.4(5) . . ?
N8 C24 C22 179.3(5) . . ?
N9 C25 C26 178.0(9) . . ?
C28 C26 C25 127.4(7) . . ?
C28 C26 C27 118.8(7) . . ?
C25 C26 C27 113.8(7) . . ?
N10 C27 C26 178.3(11) . . ?
C26 C28 C29 126.9(7) . . ?
C26 C28 C30 119.6(6) . 3_766 ?
C29 C28 C30 113.4(7) . 3_766 ?
C30 C29 C28 127.4(7) . . ?
C30 C29 H9 116.3 . . ?
C28 C29 H9 116.3 . . ?
C29 C30 C28 119.2(6) . 3_766 ?
C29 C30 H10 120.4 . . ?
C28 C30 H10 120.4 3_766 . ?
N11 C31 C32 175.7(10) . . ?
C34 C32 C31 121.8(7) . . ?
C34 C32 C33 122.6(7) . . ?
C31 C32 C33 115.5(8) . . ?
N12 C33 C32 178.4(9) . . ?
C32 C34 C36 122.2(7) . 3_676 ?
C32 C34 C35 122.3(6) . . ?
C36 C34 C35 115.5(7) 3_676 . ?
C36 C35 C34 123.0(6) . . ?
C36 C35 H11 118.5 . . ?
C34 C35 H11 118.5 . . ?
C35 C36 C34 121.5(7) . 3_676 ?
C35 C36 H12 119.2 . . ?
C34 C36 H12 119.2 3_676 . ?
O4 Er1 O3 75.42(15) . . ?
O4 Er1 O5 111.78(14) . . ?
O3 Er1 O5 70.99(12) . . ?
O4 Er1 O2 84.71(14) . . ?
O3 Er1 O2 147.19(12) . . ?
O5 Er1 O2 141.58(12) . . ?
O4 Er1 O1 143.08(12) . . ?
O3 Er1 O1 81.06(15) . . ?
O5 Er1 O1 86.17(14) . . ?
O2 Er1 O1 101.14(13) . . ?
O4 Er1 O6 70.77(13) . . ?
O3 Er1 O6 118.88(15) . . ?
O5 Er1 O6 76.50(14) . . ?
O2 Er1 O6 77.01(13) . . ?
O1 Er1 O6 146.15(12) . . ?
O4 Er1 N1 143.13(14) . . ?
O3 Er1 N1 135.55(13) . . ?
O5 Er1 N1 72.59(12) . . ?
O2 Er1 N1 74.08(12) . . ?
O1 Er1 N1 71.90(13) . . ?
O6 Er1 N1 75.21(13) . . ?
O4 Er1 N5 73.52(12) . . ?
O3 Er1 N5 75.77(13) . . ?
O5 Er1 N5 143.21(13) . . ?
O2 Er1 N5 73.66(12) . . ?
O1 Er1 N5 73.37(12) . . ?
O6 Er1 N5 135.25(13) . . ?
N1 Er1 N5 126.02(12) . . ?
C1 N1 Er1 176.4(4) . . ?
C13 N5 Er1 170.3(4) . . ?
Er1 O1 H21 121.6 . . ?
Er1 O1 H22 118.8 . . ?
H21 O1 H22 110.3 . . ?
Er1 O2 H23 114.6 . . ?
Er1 O2 H24 126.8 . . ?
H23 O2 H24 114.3 . . ?
Er1 O3 H25 130.6 . . ?
Er1 O3 H26 119.6 . . ?
H25 O3 H26 109.7 . . ?
Er1 O4 H27 128.2 . . ?
Er1 O4 H28 118.4 . . ?
H27 O4 H28 112.6 . . ?
Er1 O5 H29 122.8 . . ?
Er1 O5 H30 122.6 . . ?
H29 O5 H30 107.1 . . ?
Er1 O6 H31 120.8 . . ?
Er1 O6 H32 122.5 . . ?
H31 O6 H32 111.7 . . ?
O8 C38 H17 109.5 . . ?
O8 C38 H18 109.5 . . ?
H17 C38 H18 109.5 . . ?
O8 C38 H19 109.5 . . ?
H17 C38 H19 109.5 . . ?
H18 C38 H19 109.5 . . ?
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
C37 O9 1.314(19) . ?
C37 H13 0.9600 . ?
C37 H14 0.9600 . ?
C37 H15 0.9600 . ?
O8 C38 1.53(2) . ?
O8 H16 0.8200 . ?
O9 H20 0.8200 . ?
O7 H33 0.8579 . ?
O7 H34 0.8463 . ?
C1 N1 1.146(5) . ?
C1 C2 1.407(6) . ?
C2 C3 1.403(7) . ?
C2 C4 1.428(6) . ?
C3 N2 1.146(7) . ?
C4 C9 1.414(6) . ?
C4 C5 1.416(6) . ?
C5 C6 1.355(6) . ?
C5 H1 0.9300 . ?
C6 C7 1.419(6) . ?
C6 H2 0.9300 . ?
C7 C10 1.403(6) . ?
C7 C8 1.414(7) . ?
C8 C9 1.377(6) . ?
C8 H83 0.9300 . ?
C9 H94 0.9300 . ?
C10 C12 1.410(7) . ?
C10 C11 1.423(8) . ?
C11 N3 1.132(8) . ?
C12 N4 1.137(8) . ?
C13 N5 1.143(5) . ?
C13 C15 1.412(5) . ?
C14 N6 1.146(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.423(6) . ?
C16 C21 1.417(6) . ?
C16 C17 1.432(5) . ?
C17 C18 1.361(6) . ?
C17 H5 0.9300 . ?
C18 C19 1.427(6) . ?
C18 H6 0.9300 . ?
C19 C22 1.407(6) . ?
C19 C20 1.431(5) . ?
C20 C21 1.359(6) . ?
C20 H7 0.9300 . ?
C21 H8 0.9300 . ?
C22 C23 1.427(6) . ?
C22 C24 1.428(6) . ?
C23 N7 1.139(6) . ?
C24 N8 1.138(6) . ?
C25 N9 1.176(8) . ?
C25 C26 1.405(9) . ?
C26 C28 1.354(10) . ?
C26 C27 1.424(10) . ?
C27 N10 1.178(10) . ?
C28 C29 1.393(9) . ?
C28 C30 1.490(9) 3_766 ?
C29 C30 1.328(10) . ?
C29 H9 0.9300 . ?
C30 C28 1.490(9) 3_766 ?
C30 H10 0.9300 . ?
C31 N11 1.162(11) . ?
C31 C32 1.389(12) . ?
C32 C34 1.387(10) . ?
C32 C33 1.427(9) . ?
C33 N12 1.128(8) . ?
C34 C36 1.419(8) 3_676 ?
C34 C35 1.450(11) . ?
C35 C36 1.358(11) . ?
C35 H11 0.9300 . ?
C36 C34 1.419(8) 3_676 ?
C36 H12 0.9300 . ?
Er1 O4 2.304(3) . ?
Er1 O3 2.307(3) . ?
Er1 O5 2.316(3) . ?
Er1 O2 2.339(3) . ?
Er1 O1 2.339(3) . ?
Er1 O6 2.352(3) . ?
Er1 N1 2.421(4) . ?
Er1 N5 2.502(3) . ?
O1 H21 0.8515 . ?
O1 H22 0.8392 . ?
O2 H23 0.8324 . ?
O2 H24 0.8323 . ?
O3 H25 0.8490 . ?
O3 H26 0.8475 . ?
O4 H27 0.8392 . ?
O4 H28 0.8406 . ?
O5 H29 0.8581 . ?
O5 H30 0.8562 . ?
O6 H31 0.8502 . ?
O6 H32 0.8318 . ?
C38 H17 0.9600 . ?
C38 H18 0.9600 . ?
C38 H19 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H32 N4 0.83 2.06 2.834(6) 154.7 2_655
O6 H31 O9 0.85 1.84 2.686(11) 174.0 .
O5 H30 N6 0.86 1.94 2.773(5) 165.5 4_665
O5 H29 N12 0.86 2.02 2.849(7) 163.8 2_545
O4 H28 N10 0.84 2.65 3.203(9) 124.3 1_455
O4 H28 N2 0.84 2.22 2.909(6) 139.3 4_566
O4 H27 O8 0.84 1.85 2.684(10) 174.2 .
O3 H26 N10 0.85 1.96 2.804(9) 176.4 1_455
O3 H25 O7 0.85 1.95 2.750(5) 156.0 .
O2 H24 N8 0.83 2.19 3.016(6) 169.0 3_656
O1 H22 N9 0.84 2.20 2.994(7) 158.0 4_565
O1 H21 N7 0.85 2.03 2.882(6) 175.1 3_556
O7 H34 N2 0.85 2.08 2.912(6) 166.4 1_455
O8 H16 N11 0.82 2.35 3.142(14) 163.4 4_676
