#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:19:44 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705809.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_7705809
loop_
_publ_author_name
'Gil, Yolimar'
'Fuentealba, Pablo'
'Vega, Andrés'
'Spodine, Evgenia'
'Aravena, Daniel'
_publ_section_title
;
 Control of magnetic anisotropy by macrocyclic ligand distortion in a
 family of DyIII and ErIII single molecule magnets.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17709
_journal_page_last               17718
_journal_paper_doi               10.1039/d0dt03370g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H18 Er N9 S3, C H3 C N'
_chemical_formula_sum            'C31 H21 Er N11 S3'
_chemical_formula_weight         796.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.591(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.426(8)
_cell_length_b                   8.327(3)
_cell_length_c                   18.470(7)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      2.33
_cell_volume                     3269(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24695
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs, bruker'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4233
_reflns_number_total             6414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03370g2.cif
_cod_data_source_block           SCD18_141_P21c
_cod_depositor_comments
'Adding full bibliography for 7705804--7705809.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705809
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.859
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.23211(2) 0.07700(4) 0.48042(2) 0.04588(17) Uani 1 1 d . . . . .
S1 S 0.08534(13) 0.1804(4) 0.62979(19) 0.1077(11) Uani 1 1 d . . . . .
S3 S 0.20901(18) -0.2865(4) 0.25360(19) 0.1200(12) Uani 1 1 d . . . . .
N4 N 0.1701(3) -0.1703(7) 0.5063(4) 0.0494(16) Uani 1 1 d . . . . .
N3 N 0.1090(3) 0.0715(7) 0.4192(4) 0.0517(16) Uani 1 1 d . . . . .
C16 C 0.3505(4) -0.0854(9) 0.6350(5) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.2946(3) 0.1757(7) 0.3902(4) 0.0528(16) Uani 1 1 d . . . . .
N6 N 0.3545(3) 0.0443(7) 0.5233(4) 0.0544(17) Uani 1 1 d . . . . .
C18 C 0.3870(4) 0.0741(9) 0.4790(5) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.4302 0.0565 0.4950 0.071 Uiso 1 1 calc R U . . .
N5 N 0.2884(3) -0.1176(8) 0.5903(4) 0.0515(16) Uani 1 1 d . . . . .
N2 N 0.1761(3) 0.2676(7) 0.3673(4) 0.0523(16) Uani 1 1 d . . . . .
C9 C 0.0780(4) -0.0531(9) 0.4230(5) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.0352 -0.0573 0.3962 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0860(4) 0.4560(10) 0.3174(5) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.1101 0.5276 0.2998 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1082(4) -0.1887(9) 0.4684(5) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.1120(4) 0.3167(9) 0.3547(4) 0.0491(19) Uani 1 1 d . . . . .
C13 C 0.1690(5) -0.4238(9) 0.5652(6) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.1910 -0.5024 0.5990 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0770(4) 0.2085(10) 0.3820(5) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.3544(4) 0.1365(10) 0.4026(5) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.2269(4) -0.1157(8) 0.3875(5) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.4479(4) 0.0450(11) 0.6405(6) 0.070(3) Uani 1 1 d . . . . .
H26 H 0.4711 0.1066 0.6171 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2643(4) -0.2508(10) 0.5995(5) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.2876 -0.3264 0.6342 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0143(4) 0.2442(10) 0.3718(5) 0.067(2) Uani 1 1 d . . . . .
H22 H -0.0096 0.1752 0.3909 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4734(5) -0.0027(12) 0.7140(6) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.5147 0.0253 0.7405 0.095 Uiso 1 1 calc R U . . .
C14 C 0.1991(4) -0.2819(9) 0.5543(5) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.2634(4) 0.2449(10) 0.3228(5) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.1998(4) 0.2979(10) 0.3138(5) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.1765 0.3528 0.2701 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3870(4) 0.0006(10) 0.6011(5) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.2198(4) -0.1871(10) 0.3318(6) 0.064(2) Uani 1 1 d . . . . .
C11 C 0.0751(4) -0.3240(10) 0.4764(5) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.0324 -0.3339 0.4495 0.081 Uiso 1 1 calc R U . . .
N7 N 0.1850(3) 0.1477(8) 0.5742(4) 0.0586(17) Uani 1 1 d . . . . .
C12 C 0.1065(5) -0.4436(10) 0.5249(6) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.0856 -0.5370 0.5304 0.086 Uiso 1 1 calc R U . . .
C24 C 0.4401(4) -0.0903(11) 0.7500(5) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.4588 -0.1223 0.8005 0.086 Uiso 1 1 calc R U . . .
C23 C 0.3776(4) -0.1324(10) 0.7111(5) 0.067(2) Uani 1 1 d . . . . .
H23 H 0.3543 -0.1910 0.7356 0.080 Uiso 1 1 calc R U . . .
C21 C -0.0128(4) 0.3831(11) 0.3330(5) 0.072(3) Uani 1 1 d . . . . .
H21 H -0.0551 0.4055 0.3249 0.086 Uiso 1 1 calc R U . . .
C20 C 0.0234(5) 0.4864(12) 0.3069(6) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.0053 0.5794 0.2815 0.089 Uiso 1 1 calc R U . . .
N8 N 0.2820(4) 0.3160(8) 0.5344(5) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.3528(5) 0.2254(12) 0.2796(6) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.3719 0.2382 0.2420 0.100 Uiso 1 1 calc R U . . .
S2 S 0.38987(14) 0.4838(4) 0.61384(18) 0.0943(9) Uani 1 1 d . . . . .
C50 C 0.1435(4) 0.1593(9) 0.5975(4) 0.0484(19) Uani 1 1 d . . . . .
C2 C 0.3857(4) 0.1610(11) 0.3485(5) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.4278 0.1338 0.3595 0.088 Uiso 1 1 calc R U . . .
C51 C 0.3267(4) 0.3873(10) 0.5674(5) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.2916(4) 0.2713(12) 0.2660(5) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.2690 0.3192 0.2199 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3663(10) 0.593(2) 0.4208(10) 0.180(8) Uani 1 1 d . . . . .
H31A H 0.3755 0.4810 0.4190 0.269 Uiso 1 1 calc R U . . .
H31B H 0.3428 0.6298 0.3705 0.269 Uiso 0.5 1 calc R U P . .
H31C H 0.3420 0.6097 0.4545 0.269 Uiso 0.5 1 calc R U P . .
C32 C 0.4232(9) 0.6806(17) 0.4477(10) 0.139(6) Uani 1 1 d . . . . .
N10 N 0.4663(8) 0.7563(17) 0.4702(11) 0.201(8) 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'
S S 0.1246 0.1234 '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
N9 Er1 N8 143.6(2) . . ?
N9 Er1 N7 141.3(2) . . ?
N8 Er1 N7 75.0(2) . . ?
N9 Er1 N5 92.5(2) . . ?
N8 Er1 N5 98.7(2) . . ?
N7 Er1 N5 78.6(2) . . ?
N9 Er1 N2 86.0(2) . . ?
N8 Er1 N2 82.3(2) . . ?
N7 Er1 N2 102.8(2) . . ?
N5 Er1 N2 178.48(19) . . ?
N9 Er1 N4 71.7(2) . . ?
N8 Er1 N4 143.2(2) . . ?
N7 Er1 N4 71.1(2) . . ?
N5 Er1 N4 61.2(2) . . ?
N2 Er1 N4 118.6(2) . . ?
N9 Er1 N6 87.3(2) . . ?
N8 Er1 N6 69.4(2) . . ?
N7 Er1 N6 118.2(2) . . ?
N5 Er1 N6 59.7(2) . . ?
N2 Er1 N6 119.79(19) . . ?
N4 Er1 N6 115.49(19) . . ?
N9 Er1 N1 70.1(2) . . ?
N8 Er1 N1 74.1(2) . . ?
N7 Er1 N1 146.8(2) . . ?
N5 Er1 N1 117.9(2) . . ?
N2 Er1 N1 61.22(19) . . ?
N4 Er1 N1 141.71(19) . . ?
N6 Er1 N1 60.3(2) . . ?
N9 Er1 N3 82.7(2) . . ?
N8 Er1 N3 119.4(2) . . ?
N7 Er1 N3 70.5(2) . . ?
N5 Er1 N3 120.6(2) . . ?
N2 Er1 N3 59.63(19) . . ?
N4 Er1 N3 61.2(2) . . ?
N6 Er1 N3 169.9(2) . . ?
N1 Er1 N3 115.6(2) . . ?
C14 N4 C10 118.6(7) . . ?
C14 N4 Er1 120.5(5) . . ?
C10 N4 Er1 120.9(5) . . ?
C9 N3 C8 119.3(7) . . ?
C9 N3 Er1 120.8(5) . . ?
C8 N3 Er1 119.9(5) . . ?
C17 C16 C23 118.1(8) . . ?
C17 C16 N5 117.1(8) . . ?
C23 C16 N5 124.8(8) . . ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Er1 121.8(5) . . ?
C5 N1 Er1 119.7(5) . . ?
C18 N6 C17 118.5(7) . . ?
C18 N6 Er1 122.8(6) . . ?
C17 N6 Er1 118.6(5) . . ?
N6 C18 C1 118.3(8) . . ?
N6 C18 H18 120.9 . . ?
C1 C18 H18 120.9 . . ?
C15 N5 C16 118.3(7) . . ?
C15 N5 Er1 122.0(6) . . ?
C16 N5 Er1 119.1(5) . . ?
C6 N2 C7 117.1(7) . . ?
C6 N2 Er1 121.6(5) . . ?
C7 N2 Er1 120.2(4) . . ?
N3 C9 C10 120.7(8) . . ?
N3 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C20 C19 C7 118.4(8) . . ?
C20 C19 H19 120.8 . . ?
C7 C19 H19 120.8 . . ?
N4 C10 C11 122.4(8) . . ?
N4 C10 C9 115.4(7) . . ?
C11 C10 C9 122.0(8) . . ?
C19 C7 C8 121.7(7) . . ?
C19 C7 N2 124.1(7) . . ?
C8 C7 N2 114.1(6) . . ?
C12 C13 C14 118.5(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C22 C8 C7 118.5(7) . . ?
C22 C8 N3 125.2(8) . . ?
C7 C8 N3 116.3(7) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 C18 115.0(7) . . ?
C2 C1 C18 121.8(8) . . ?
C52 N9 Er1 166.7(7) . . ?
C25 C26 C17 118.8(9) . . ?
C25 C26 H26 120.6 . . ?
C17 C26 H26 120.6 . . ?
N5 C15 C14 118.1(8) . . ?
N5 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C21 C22 C8 120.3(8) . . ?
C21 C22 H22 119.9 . . ?
C8 C22 H22 119.9 . . ?
C26 C25 C24 121.8(9) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N4 C14 C13 122.5(8) . . ?
N4 C14 C15 117.0(7) . . ?
C13 C14 C15 120.5(8) . . ?
N1 C5 C4 122.2(8) . . ?
N1 C5 C6 115.9(7) . . ?
C4 C5 C6 121.8(8) . . ?
N2 C6 C5 118.9(8) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C26 C17 C16 122.1(9) . . ?
C26 C17 N6 124.3(8) . . ?
C16 C17 N6 113.6(8) . . ?
N9 C52 S3 179.4(10) . . ?
C12 C11 C10 118.5(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C50 N7 Er1 154.0(7) . . ?
C13 C12 C11 119.3(8) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C25 C24 C23 119.8(9) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C16 C23 C24 119.3(8) . . ?
C16 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C20 C19 121.8(9) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C51 N8 Er1 151.0(7) . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N7 C50 S1 178.6(8) . . ?
C3 C2 C1 118.6(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
N8 C51 S2 179.0(9) . . ?
C3 C4 C5 118.9(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N10 C32 C31 176.0(18) . . ?
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
Er1 N9 2.326(8) . y
Er1 N8 2.345(7) . y
Er1 N7 2.373(7) . y
Er1 N5 2.589(6) . y
Er1 N2 2.606(6) . y
Er1 N4 2.612(6) . y
Er1 N6 2.618(7) . y
Er1 N1 2.628(6) . y
Er1 N3 2.630(7) . y
S1 C50 1.608(8) . ?
S3 C52 1.615(10) . ?
N4 C14 1.306(9) . ?
N4 C10 1.349(9) . ?
N3 C9 1.263(9) . ?
N3 C8 1.405(9) . ?
C16 C17 1.379(11) . ?
C16 C23 1.397(12) . ?
C16 N5 1.400(10) . ?
N1 C1 1.327(9) . ?
N1 C5 1.347(9) . ?
N6 C18 1.282(10) . ?
N6 C17 1.435(11) . ?
C18 C1 1.462(12) . ?
C18 H18 0.9300 . ?
N5 C15 1.269(9) . ?
N2 C6 1.286(9) . ?
N2 C7 1.440(9) . ?
C9 C10 1.441(11) . ?
C9 H9 0.9300 . ?
C19 C20 1.377(12) . ?
C19 C7 1.381(10) . ?
C19 H19 0.9300 . ?
C10 C11 1.384(10) . ?
C7 C8 1.392(10) . ?
C13 C12 1.370(13) . ?
C13 C14 1.406(10) . ?
C13 H13 0.9300 . ?
C8 C22 1.389(10) . ?
C1 C2 1.408(11) . ?
N9 C52 1.153(10) . ?
C26 C25 1.352(13) . ?
C26 C17 1.378(12) . ?
C26 H26 0.9300 . ?
C15 C14 1.458(11) . ?
C15 H15 0.9300 . ?
C22 C21 1.393(11) . ?
C22 H22 0.9300 . ?
C25 C24 1.360(12) . ?
C25 H25 0.9300 . ?
C5 C4 1.405(11) . ?
C5 C6 1.451(11) . ?
C6 H6 0.9300 . ?
C11 C12 1.375(12) . ?
C11 H11 0.9300 . ?
N7 C50 1.147(9) . ?
C12 H12 0.9300 . ?
C24 C23 1.402(12) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C21 C20 1.373(13) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
N8 C51 1.157(10) . ?
C3 C2 1.360(12) . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
S2 C51 1.617(10) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C31 C32 1.41(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N10 1.117(18) . ?
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
C31 H31C S2 0.96 2.98 3.553(17) 119.4 .
C11 H11 S1 0.93 2.88 3.703(10) 148.5 3_556
C6 H6 S1 0.93 2.76 3.551(9) 144.1 4_565
C15 H15 S2 0.93 2.91 3.523(9) 124.9 1_545
C9 H9 S1 0.93 2.78 3.634(9) 152.4 3_556
C18 H18 N10 0.93 2.70 3.425(17) 135.6 3_666
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
C17 N6 C18 C1 -173.0(7) . . . . ?
Er1 N6 C18 C1 3.1(10) . . . . ?
C17 C16 N5 C15 144.6(8) . . . . ?
C23 C16 N5 C15 -36.2(11) . . . . ?
C17 C16 N5 Er1 -27.4(9) . . . . ?
C23 C16 N5 Er1 151.9(6) . . . . ?
C8 N3 C9 C10 -172.5(7) . . . . ?
Er1 N3 C9 C10 7.3(11) . . . . ?
C14 N4 C10 C11 -2.6(11) . . . . ?
Er1 N4 C10 C11 175.0(6) . . . . ?
C14 N4 C10 C9 173.3(7) . . . . ?
Er1 N4 C10 C9 -9.1(9) . . . . ?
N3 C9 C10 N4 1.1(12) . . . . ?
N3 C9 C10 C11 177.1(8) . . . . ?
C20 C19 C7 C8 -0.4(13) . . . . ?
C20 C19 C7 N2 177.9(8) . . . . ?
C6 N2 C7 C19 -36.7(11) . . . . ?
Er1 N2 C7 C19 155.2(6) . . . . ?
C6 N2 C7 C8 141.7(8) . . . . ?
Er1 N2 C7 C8 -26.4(8) . . . . ?
C19 C7 C8 C22 -0.8(12) . . . . ?
N2 C7 C8 C22 -179.3(7) . . . . ?
C19 C7 C8 N3 -179.8(7) . . . . ?
N2 C7 C8 N3 1.8(10) . . . . ?
C9 N3 C8 C22 24.2(12) . . . . ?
Er1 N3 C8 C22 -155.7(7) . . . . ?
C9 N3 C8 C7 -157.0(8) . . . . ?
Er1 N3 C8 C7 23.2(9) . . . . ?
C5 N1 C1 C2 -1.3(13) . . . . ?
Er1 N1 C1 C2 167.6(7) . . . . ?
C5 N1 C1 C18 175.2(7) . . . . ?
Er1 N1 C1 C18 -15.8(10) . . . . ?
N6 C18 C1 N1 8.3(11) . . . . ?
N6 C18 C1 C2 -175.2(8) . . . . ?
C16 N5 C15 C14 178.4(7) . . . . ?
Er1 N5 C15 C14 -9.9(10) . . . . ?
C7 C8 C22 C21 1.9(12) . . . . ?
N3 C8 C22 C21 -179.2(8) . . . . ?
C17 C26 C25 C24 -1.2(15) . . . . ?
C10 N4 C14 C13 3.2(11) . . . . ?
Er1 N4 C14 C13 -174.4(6) . . . . ?
C10 N4 C14 C15 -174.2(7) . . . . ?
Er1 N4 C14 C15 8.1(9) . . . . ?
C12 C13 C14 N4 -1.4(13) . . . . ?
C12 C13 C14 C15 176.0(8) . . . . ?
N5 C15 C14 N4 1.0(11) . . . . ?
N5 C15 C14 C13 -176.5(8) . . . . ?
C1 N1 C5 C4 1.9(12) . . . . ?
Er1 N1 C5 C4 -167.3(7) . . . . ?
C1 N1 C5 C6 -175.2(8) . . . . ?
Er1 N1 C5 C6 15.7(9) . . . . ?
C7 N2 C6 C5 -177.6(7) . . . . ?
Er1 N2 C6 C5 -9.7(11) . . . . ?
N1 C5 C6 N2 -4.2(12) . . . . ?
C4 C5 C6 N2 178.7(8) . . . . ?
C25 C26 C17 C16 2.6(13) . . . . ?
C25 C26 C17 N6 179.5(8) . . . . ?
C23 C16 C17 C26 -2.1(12) . . . . ?
N5 C16 C17 C26 177.2(7) . . . . ?
C23 C16 C17 N6 -179.3(7) . . . . ?
N5 C16 C17 N6 0.0(10) . . . . ?
C18 N6 C17 C26 26.0(12) . . . . ?
Er1 N6 C17 C26 -150.2(7) . . . . ?
C18 N6 C17 C16 -156.8(7) . . . . ?
Er1 N6 C17 C16 26.9(8) . . . . ?
N4 C10 C11 C12 0.2(13) . . . . ?
C9 C10 C11 C12 -175.5(8) . . . . ?
C14 C13 C12 C11 -1.0(14) . . . . ?
C10 C11 C12 C13 1.6(14) . . . . ?
C26 C25 C24 C23 -0.5(15) . . . . ?
C17 C16 C23 C24 0.3(12) . . . . ?
N5 C16 C23 C24 -178.9(7) . . . . ?
C25 C24 C23 C16 1.0(13) . . . . ?
C8 C22 C21 C20 -1.9(14) . . . . ?
C22 C21 C20 C19 0.6(15) . . . . ?
C7 C19 C20 C21 0.5(14) . . . . ?
C4 C3 C2 C1 3.0(15) . . . . ?
N1 C1 C2 C3 -1.2(14) . . . . ?
C18 C1 C2 C3 -177.4(9) . . . . ?
C2 C3 C4 C5 -2.4(16) . . . . ?
N1 C5 C4 C3 -0.1(15) . . . . ?
C6 C5 C4 C3 176.8(9) . . . . ?
