# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_110_P1
_database_code_depnum_ccdc_archive 'CCDC 2017369'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Dy N9 S3'
_chemical_formula_sum            'C21 H18 Dy N9 S3'
_chemical_formula_weight         655.12

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -1 0.1000
-2 1 1 0.1090
0 -2 1 0.0520
1 2 -2 0.0430
0 -1 1 0.0380
0 1 -1 0.0860
0 -1 2 0.0350
0 1 -2 0.0750
0 0 -1 0.0450
0 1 2 0.0250
1 1 2 0.0540
0 1 1 0.0250

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9518(10)
_cell_length_b                   12.8353(15)
_cell_length_c                   12.8660(15)
_cell_angle_alpha                100.5220(10)
_cell_angle_beta                 98.2140(10)
_cell_angle_gamma                104.0710(10)
_cell_volume                     1228.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.327
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9626
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4817
_reflns_number_gt                4572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+0.9458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.18306(2) 0.25034(2) 0.22214(2) 0.02570(6) Uani 1 1 d . . . . .
N1 N 0.1624(3) 0.20825(18) 0.41147(18) 0.0330(5) Uani 1 1 d . . . . .
N2 N -0.1223(3) 0.14441(19) 0.2542(2) 0.0387(5) Uani 1 1 d . . . . .
N3 N -0.0636(3) 0.15976(19) 0.0575(2) 0.0404(6) Uani 1 1 d . . . . .
N4 N 0.1476(3) 0.35718(18) 0.06802(17) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.4166(3) 0.43978(18) 0.23563(18) 0.0337(5) Uani 1 1 d . . . . .
N6 N 0.4671(3) 0.3032(2) 0.36399(19) 0.0368(5) Uani 1 1 d . . . . .
C1 C 0.3079(4) 0.2303(2) 0.4870(2) 0.0397(7) Uani 1 1 d . . . . .
C2 C 0.3040(5) 0.2071(3) 0.5883(3) 0.0526(8) Uani 1 1 d . . . . .
H2 H 0.4080 0.2232 0.6390 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1443(6) 0.1599(3) 0.6120(3) 0.0607(10) Uani 1 1 d . . . . .
H3 H 0.1375 0.1456 0.6798 0.073 Uiso 1 1 calc R U . . .
C4 C -0.0051(5) 0.1342(3) 0.5341(3) 0.0550(9) Uani 1 1 d . . . . .
H4 H -0.1147 0.1009 0.5480 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0082(4) 0.1582(2) 0.4339(3) 0.0407(7) Uani 1 1 d . . . . .
C6 C -0.1428(4) 0.1248(2) 0.3445(3) 0.0460(8) Uani 1 1 d . . . . .
H6 H -0.2541 0.0891 0.3543 0.055 Uiso 1 1 calc R U . . .
C7 C -0.2718(4) 0.0991(3) 0.1631(3) 0.0537(9) Uani 1 1 d . . . . .
H7A H -0.3316 0.1548 0.1518 0.064 Uiso 1 1 calc R U . . .
H7B H -0.3560 0.0370 0.1768 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1986(4) 0.0628(3) 0.0656(3) 0.0526(9) Uani 1 1 d . . . . .
H8A H -0.1468 0.0031 0.0742 0.063 Uiso 1 1 calc R U . . .
H8B H -0.2911 0.0378 0.0014 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0906(4) 0.2031(3) -0.0217(2) 0.0441(7) Uani 1 1 d . . . . .
H9 H -0.1850 0.1677 -0.0789 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0279(4) 0.3092(2) -0.0225(2) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.0144(5) 0.3564(3) -0.1102(3) 0.0510(8) Uani 1 1 d . . . . .
H11 H -0.0703 0.3203 -0.1722 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1286(5) 0.4579(3) -0.1046(3) 0.0551(9) Uani 1 1 d . . . . .
H12 H 0.1203 0.4923 -0.1620 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2546(5) 0.5072(3) -0.0128(3) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.3341 0.5753 -0.0073 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2618(4) 0.4542(2) 0.0714(2) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.4041(4) 0.4966(2) 0.1664(2) 0.0388(6) Uani 1 1 d . . . . .
H15 H 0.4849 0.5650 0.1756 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5696(4) 0.4766(3) 0.3240(2) 0.0463(8) Uani 1 1 d . . . . .
H16A H 0.5393 0.5134 0.3886 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6657 0.5280 0.3054 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6245(4) 0.3761(3) 0.3430(3) 0.0470(8) Uani 1 1 d . . . . .
H17A H 0.6609 0.3409 0.2801 0.056 Uiso 1 1 calc R U . . .
H17B H 0.7215 0.3957 0.4044 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4709(4) 0.2854(3) 0.4574(2) 0.0426(7) Uani 1 1 d . . . . .
H18 H 0.5772 0.3073 0.5070 0.051 Uiso 1 1 calc R U . . .
S1 S 0.37088(15) -0.05782(11) 0.32898(10) 0.0800(4) Uani 1 1 d . . . . .
S2 S 0.44456(15) 0.20645(8) -0.10881(7) 0.0654(3) Uani 1 1 d . . . . .
S3 S 0.06109(12) 0.60586(6) 0.39182(7) 0.0505(2) Uani 1 1 d . . . . .
C19 C 0.2736(4) 0.0143(2) 0.2646(2) 0.0376(6) Uani 1 1 d . . . . .
C20 C 0.4032(4) 0.2148(2) 0.0116(2) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.0721(3) 0.4823(2) 0.3441(2) 0.0312(6) Uani 1 1 d . . . . .
N7 N 0.2045(4) 0.0666(2) 0.2195(2) 0.0463(6) Uani 1 1 d . . . . .
N8 N 0.3751(3) 0.2200(2) 0.0976(2) 0.0427(6) Uani 1 1 d . . . . .
N9 N 0.0772(4) 0.3946(2) 0.3079(2) 0.0443(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 N9 2.373(2) . y
Dy1 N7 2.400(3) . y
Dy1 N8 2.411(3) . y
Dy1 N3 2.548(2) . y
Dy1 N6 2.553(2) . y
Dy1 N2 2.608(2) . y
Dy1 N1 2.609(2) . y
Dy1 N4 2.629(2) . y
Dy1 N5 2.636(2) . y
N1 C1 1.335(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.257(4) . ?
N2 C7 1.464(4) . ?
N3 C9 1.263(4) . ?
N3 C8 1.463(4) . ?
N4 C10 1.334(3) . ?
N4 C14 1.340(3) . ?
N5 C15 1.258(4) . ?
N5 C16 1.458(4) . ?
N6 C18 1.262(4) . ?
N6 C17 1.460(4) . ?
C1 C2 1.392(4) . ?
C1 C18 1.456(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.458(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.461(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.508(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
S1 C19 1.608(3) . ?
S2 C20 1.619(3) . ?
S3 C21 1.621(3) . ?
C19 N7 1.149(4) . ?
C20 N8 1.152(4) . ?
C21 N9 1.149(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 Dy1 N7 144.77(9) . . y
N9 Dy1 N8 139.57(9) . . y
N7 Dy1 N8 75.18(9) . . y
N9 Dy1 N3 101.33(9) . . y
N7 Dy1 N3 85.07(9) . . y
N8 Dy1 N3 84.21(9) . . y
N9 Dy1 N6 93.78(9) . . y
N7 Dy1 N6 83.02(9) . . y
N8 Dy1 N6 83.75(8) . . y
N3 Dy1 N6 164.87(8) . . y
N9 Dy1 N2 77.28(8) . . y
N7 Dy1 N2 75.27(9) . . y
N8 Dy1 N2 136.75(8) . . y
N3 Dy1 N2 62.42(8) . . y
N6 Dy1 N2 122.78(8) . . y
N9 Dy1 N1 77.02(8) . . y
N7 Dy1 N1 70.62(8) . . y
N8 Dy1 N1 133.28(8) . . y
N3 Dy1 N1 122.53(8) . . y
N6 Dy1 N1 61.60(7) . . y
N2 Dy1 N1 61.31(8) . . y
N9 Dy1 N4 78.92(8) . . y
N7 Dy1 N4 132.12(8) . . y
N8 Dy1 N4 68.69(8) . . y
N3 Dy1 N4 61.44(7) . . y
N6 Dy1 N4 121.72(7) . . y
N2 Dy1 N4 111.82(7) . . y
N1 Dy1 N4 155.90(7) . . y
N9 Dy1 N5 71.62(8) . . y
N7 Dy1 N5 133.64(9) . . y
N8 Dy1 N5 71.72(8) . . y
N3 Dy1 N5 122.05(8) . . y
N6 Dy1 N5 62.11(7) . . y
N2 Dy1 N5 148.85(7) . . y
N1 Dy1 N5 111.87(7) . . y
N4 Dy1 N5 60.77(7) . . y
C1 N1 C5 117.9(3) . . ?
C1 N1 Dy1 120.73(18) . . ?
C5 N1 Dy1 121.3(2) . . ?
C6 N2 C7 118.5(3) . . ?
C6 N2 Dy1 122.0(2) . . ?
C7 N2 Dy1 119.4(2) . . ?
C9 N3 C8 118.6(3) . . ?
C9 N3 Dy1 123.69(19) . . ?
C8 N3 Dy1 116.76(19) . . ?
C10 N4 C14 117.7(2) . . ?
C10 N4 Dy1 120.13(18) . . ?
C14 N4 Dy1 121.61(17) . . ?
C15 N5 C16 119.3(2) . . ?
C15 N5 Dy1 122.36(19) . . ?
C16 N5 Dy1 118.30(17) . . ?
C18 N6 C17 118.1(2) . . ?
C18 N6 Dy1 123.1(2) . . ?
C17 N6 Dy1 117.68(17) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 C18 114.9(2) . . ?
C2 C1 C18 122.2(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C5 119.9(3) . . ?
N2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 C8 107.1(3) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N3 C8 C7 105.8(3) . . ?
N3 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N3 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N3 C9 C10 119.3(3) . . ?
N3 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N4 C10 C11 122.9(3) . . ?
N4 C10 C9 115.1(2) . . ?
C11 C10 C9 122.1(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N4 C14 C13 122.6(3) . . ?
N4 C14 C15 115.7(2) . . ?
C13 C14 C15 121.6(3) . . ?
N5 C15 C14 119.5(2) . . ?
N5 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N5 C16 C17 107.6(2) . . ?
N5 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N5 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N6 C17 C16 104.9(2) . . ?
N6 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
N6 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N6 C18 C1 119.5(3) . . ?
N6 C18 H18 120.2 . . ?
C1 C18 H18 120.2 . . ?
N7 C19 S1 179.3(3) . . ?
N8 C20 S2 179.2(3) . . ?
N9 C21 S3 178.2(3) . . ?
C19 N7 Dy1 144.1(2) . . ?
C20 N8 Dy1 148.9(2) . . ?
C21 N9 Dy1 159.7(2) . . ?

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
C5 N1 C1 C2 -2.4(4) . . . . ?
Dy1 N1 C1 C2 -178.5(2) . . . . ?
C5 N1 C1 C18 -179.7(3) . . . . ?
Dy1 N1 C1 C18 4.2(3) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
C18 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C1 N1 C5 C4 3.3(4) . . . . ?
Dy1 N1 C5 C4 179.4(2) . . . . ?
C1 N1 C5 C6 -173.3(2) . . . . ?
Dy1 N1 C5 C6 2.9(3) . . . . ?
C3 C4 C5 N1 -1.6(5) . . . . ?
C3 C4 C5 C6 174.7(3) . . . . ?
C7 N2 C6 C5 173.3(3) . . . . ?
Dy1 N2 C6 C5 -2.2(4) . . . . ?
N1 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 N2 -177.0(3) . . . . ?
C6 N2 C7 C8 -141.2(3) . . . . ?
Dy1 N2 C7 C8 34.4(3) . . . . ?
C9 N3 C8 C7 -113.2(3) . . . . ?
Dy1 N3 C8 C7 55.9(3) . . . . ?
N2 C7 C8 N3 -55.4(3) . . . . ?
C8 N3 C9 C10 170.4(3) . . . . ?
Dy1 N3 C9 C10 2.2(4) . . . . ?
C14 N4 C10 C11 -1.8(4) . . . . ?
Dy1 N4 C10 C11 -173.5(2) . . . . ?
C14 N4 C10 C9 179.1(3) . . . . ?
Dy1 N4 C10 C9 7.4(3) . . . . ?
N3 C9 C10 N4 -6.3(4) . . . . ?
N3 C9 C10 C11 174.6(3) . . . . ?
N4 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C10 N4 C14 C13 2.8(4) . . . . ?
Dy1 N4 C14 C13 174.3(2) . . . . ?
C10 N4 C14 C15 -172.4(3) . . . . ?
Dy1 N4 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 N4 -1.5(5) . . . . ?
C12 C13 C14 C15 173.4(3) . . . . ?
C16 N5 C15 C14 173.2(3) . . . . ?
Dy1 N5 C15 C14 -3.7(4) . . . . ?
N4 C14 C15 N5 3.0(4) . . . . ?
C13 C14 C15 N5 -172.3(3) . . . . ?
C15 N5 C16 C17 -140.3(3) . . . . ?
Dy1 N5 C16 C17 36.8(3) . . . . ?
C18 N6 C17 C16 -112.6(3) . . . . ?
Dy1 N6 C17 C16 55.7(3) . . . . ?
N5 C16 C17 N6 -56.7(3) . . . . ?
C17 N6 C18 C1 168.8(3) . . . . ?
Dy1 N6 C18 C1 1.2(4) . . . . ?
N1 C1 C18 N6 -3.6(4) . . . . ?
C2 C1 C18 N6 179.1(3) . . . . ?

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
C4 H4 S1 0.93 2.77 3.638(3) 156.3 2_556
C7 H7B S2 0.97 2.96 3.723(4) 136.1 2
C13 H13 S2 0.93 2.92 3.773(4) 153.9 2_665
C16 H16B S3 0.97 3.03 3.759(3) 132.9 1_655
C17 H17B S3 0.97 2.93 3.865(3) 161.3 2_666
C18 H18 S3 0.93 2.84 3.739(3) 163.6 2_666

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_140_P-1
_database_code_depnum_ccdc_archive 'CCDC 2017374'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 Er N9 S3'
_chemical_formula_sum            'C23 H22 Er N9 S3'
_chemical_formula_weight         687.94

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4534(6)
_cell_length_b                   12.5863(9)
_cell_length_c                   13.1690(9)
_cell_angle_alpha                97.0860(10)
_cell_angle_beta                 105.5830(10)
_cell_angle_gamma                97.5290(10)
_cell_volume                     1319.43(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.39

_exptl_crystal_description       stick
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    3.449
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'sadabs, bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10369
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.628
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5186
_reflns_number_gt                4839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+0.9796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5186
_refine_ls_number_parameters     325
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0428
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.17005(2) 0.23394(2) 0.25248(2) 0.02565(4) Uani 1 1 d . . . . .
S3 S 0.09520(10) 0.40070(7) 0.59966(6) 0.04580(19) Uani 1 1 d . . . . .
S2 S 0.51701(15) -0.06905(9) 0.23664(8) 0.0747(3) Uani 1 1 d . . . . .
S1 S 0.37369(15) 0.32869(13) -0.05187(12) 0.0985(5) Uani 1 1 d . . . . .
N9 N 0.0645(3) 0.3160(2) 0.38841(19) 0.0388(6) Uani 1 1 d . . . . .
C52 C 0.0753(3) 0.3534(2) 0.4756(2) 0.0306(6) Uani 1 1 d . . . . .
N7 N 0.2000(3) 0.2440(2) 0.0777(2) 0.0442(6) Uani 1 1 d . . . . .
N8 N 0.3485(3) 0.1063(2) 0.2279(2) 0.0424(6) Uani 1 1 d . . . . .
C51 C 0.4168(4) 0.0330(2) 0.2318(2) 0.0366(6) Uani 1 1 d . . . . .
C50 C 0.2709(4) 0.2786(2) 0.0232(2) 0.0394(7) Uani 1 1 d . U . . .
N5 N 0.4532(3) 0.35894(18) 0.29988(19) 0.0359(5) Uani 1 1 d . . . . .
N6 N 0.3574(3) 0.23570(18) 0.44608(18) 0.0333(5) Uani 1 1 d . . . . .
N4 N 0.1707(3) 0.42930(17) 0.21211(18) 0.0331(5) Uani 1 1 d . . . . .
N1 N 0.1162(3) 0.06717(17) 0.34087(19) 0.0347(5) Uani 1 1 d . . . . .
N2 N -0.0491(3) 0.07481(19) 0.13922(19) 0.0380(5) Uani 1 1 d . . . . .
N3 N -0.1156(3) 0.2890(2) 0.16530(18) 0.0359(5) Uani 1 1 d . . . . .
C15 C 0.3148(4) 0.4942(2) 0.2229(2) 0.0384(7) Uani 1 1 d . . . . .
C5 C 0.0115(4) -0.0228(2) 0.2833(3) 0.0411(7) Uani 1 1 d . . . . .
C16 C 0.4647(4) 0.4517(2) 0.2711(2) 0.0424(7) Uani 1 1 d . . . . .
H16 H 0.5692 0.4926 0.2809 0.051 Uiso 1 1 calc R U . . .
C6 C -0.0800(4) -0.0122(2) 0.1750(3) 0.0439(7) Uani 1 1 d . . . . .
H6 H -0.1610 -0.0692 0.1323 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6069(3) 0.3251(2) 0.3581(3) 0.0462(8) Uani 1 1 d . . . . .
H17A H 0.7011 0.3633 0.3407 0.055 Uiso 1 1 calc R U . . .
H17B H 0.6006 0.2478 0.3364 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2117(4) 0.0608(2) 0.4384(2) 0.0414(7) Uani 1 1 d . . . . .
C10 C -0.1235(4) 0.3863(3) 0.1509(2) 0.0432(7) Uani 1 1 d . . . . .
H10 H -0.2266 0.4081 0.1293 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3304(4) 0.1586(2) 0.4949(2) 0.0417(7) Uani 1 1 d . . . . .
H20 H 0.3862 0.1640 0.5671 0.050 Uiso 1 1 calc R U . . .
C9 C -0.2720(4) 0.2143(3) 0.1478(3) 0.0471(8) Uani 1 1 d . . . . .
H9A H -0.3625 0.2554 0.1416 0.056 Uiso 1 1 calc R U . . .
H9B H -0.2651 0.1776 0.2090 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4725(4) 0.3338(2) 0.5087(2) 0.0427(7) Uani 1 1 d . . . . .
H19A H 0.4981 0.3285 0.5841 0.051 Uiso 1 1 calc R U . . .
H19B H 0.4188 0.3966 0.4978 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0291(4) 0.4635(2) 0.1683(2) 0.0400(7) Uani 1 1 d . . . . .
C7 C -0.1568(4) 0.0844(3) 0.0337(2) 0.0502(8) Uani 1 1 d . . . . .
H7A H -0.1917 0.0135 -0.0113 0.060 Uiso 1 1 calc R U . . .
H7B H -0.0958 0.1320 -0.0005 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3218(5) 0.5963(3) 0.1924(3) 0.0538(9) Uani 1 1 d . . . . .
H14 H 0.4238 0.6394 0.2000 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6329(4) 0.3497(3) 0.4780(3) 0.0494(8) Uani 1 1 d . . . . .
H18A H 0.7053 0.3029 0.5127 0.059 Uiso 1 1 calc R U . . .
H18B H 0.6890 0.4243 0.5043 0.059 Uiso 1 1 calc R U . . .
C8 C -0.3094(4) 0.1304(3) 0.0477(3) 0.0565(9) Uani 1 1 d . . . . .
H8A H -0.3554 0.1633 -0.0141 0.068 Uiso 1 1 calc R U . . .
H8B H -0.3934 0.0711 0.0501 0.068 Uiso 1 1 calc R U . . .
C4 C -0.0061(4) -0.1192(3) 0.3232(3) 0.0575(9) Uani 1 1 d . . . . .
H4 H -0.0801 -0.1802 0.2818 0.069 Uiso 1 1 calc R U . . .
C2 C 0.1992(5) -0.0327(3) 0.4837(3) 0.0608(10) Uani 1 1 d . . . . .
H2 H 0.2647 -0.0342 0.5525 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0271(5) 0.5658(3) 0.1380(3) 0.0597(9) Uani 1 1 d . . . . .
H12 H -0.0734 0.5887 0.1096 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1759(6) 0.6321(3) 0.1509(3) 0.0671(11) Uani 1 1 d . . . . .
H13 H 0.1774 0.7007 0.1316 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0882(5) -0.1227(3) 0.4250(4) 0.0686(11) Uani 1 1 d . . . . .
H3 H 0.0767 -0.1859 0.4541 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.390(2) . y
Er1 N8 2.393(2) . y
Er1 N7 2.399(3) . y
Er1 N2 2.545(2) . y
Er1 N5 2.562(2) . y
Er1 N1 2.570(2) . y
Er1 N4 2.579(2) . y
Er1 N3 2.602(2) . y
Er1 N6 2.611(2) . y
S3 C52 1.624(3) . ?
S2 C51 1.627(3) . ?
S1 C50 1.613(3) . ?
N9 C52 1.161(3) . ?
N7 C50 1.142(4) . ?
N8 C51 1.150(4) . ?
N5 C16 1.270(4) . ?
N5 C17 1.465(4) . ?
N6 C20 1.258(4) . ?
N6 C19 1.468(3) . ?
N4 C11 1.334(4) . ?
N4 C15 1.337(4) . ?
N1 C1 1.339(4) . ?
N1 C5 1.343(4) . ?
N2 C6 1.268(4) . ?
N2 C7 1.471(4) . ?
N3 C10 1.270(4) . ?
N3 C9 1.464(4) . ?
C15 C14 1.392(4) . ?
C15 C16 1.458(4) . ?
C5 C4 1.387(4) . ?
C5 C6 1.460(4) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C17 C18 1.521(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C1 C2 1.389(4) . ?
C1 C20 1.458(4) . ?
C10 C11 1.456(4) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C9 C8 1.516(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 C18 1.512(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C11 C12 1.394(4) . ?
C7 C8 1.526(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 C13 1.366(5) . ?
C14 H14 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C3 1.373(5) . ?
C4 H4 0.9300 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?

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 140.01(8) . . ?
N9 Er1 N7 144.10(8) . . ?
N8 Er1 N7 75.32(9) . . ?
N9 Er1 N2 108.23(8) . . ?
N8 Er1 N2 80.76(8) . . ?
N7 Er1 N2 78.48(8) . . ?
N9 Er1 N5 99.04(8) . . ?
N8 Er1 N5 78.56(8) . . ?
N7 Er1 N5 79.21(8) . . ?
N2 Er1 N5 152.72(7) . . ?
N9 Er1 N1 81.08(8) . . ?
N8 Er1 N1 68.41(8) . . ?
N7 Er1 N1 129.93(8) . . ?
N2 Er1 N1 62.89(7) . . ?
N5 Er1 N1 123.67(7) . . ?
N9 Er1 N4 78.17(8) . . ?
N8 Er1 N4 130.94(8) . . ?
N7 Er1 N4 69.16(8) . . ?
N2 Er1 N4 122.08(8) . . ?
N5 Er1 N4 62.67(7) . . ?
N1 Er1 N4 159.12(7) . . ?
N9 Er1 N3 70.25(8) . . ?
N8 Er1 N3 142.98(8) . . ?
N7 Er1 N3 81.37(8) . . ?
N2 Er1 N3 66.52(8) . . ?
N5 Er1 N3 124.89(7) . . ?
N1 Er1 N3 108.26(7) . . ?
N4 Er1 N3 62.23(7) . . ?
N9 Er1 N6 66.56(7) . . ?
N8 Er1 N6 76.41(8) . . ?
N7 Er1 N6 138.90(8) . . ?
N2 Er1 N6 125.13(7) . . ?
N5 Er1 N6 66.36(7) . . ?
N1 Er1 N6 62.38(7) . . ?
N4 Er1 N6 110.45(7) . . ?
N3 Er1 N6 136.70(7) . . ?
C52 N9 Er1 153.6(2) . . ?
N9 C52 S3 177.1(2) . . ?
C50 N7 Er1 150.7(2) . . ?
C51 N8 Er1 163.8(2) . . ?
N8 C51 S2 178.7(3) . . ?
N7 C50 S1 179.0(3) . . ?
C16 N5 C17 117.9(2) . . ?
C16 N5 Er1 120.61(19) . . ?
C17 N5 Er1 121.45(18) . . ?
C20 N6 C19 117.3(2) . . ?
C20 N6 Er1 120.07(19) . . ?
C19 N6 Er1 121.55(17) . . ?
C11 N4 C15 118.2(2) . . ?
C11 N4 Er1 121.14(18) . . ?
C15 N4 Er1 120.16(18) . . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Er1 120.77(18) . . ?
C5 N1 Er1 120.20(19) . . ?
C6 N2 C7 117.2(3) . . ?
C6 N2 Er1 121.5(2) . . ?
C7 N2 Er1 121.06(19) . . ?
C10 N3 C9 118.0(3) . . ?
C10 N3 Er1 120.29(19) . . ?
C9 N3 Er1 120.94(19) . . ?
N4 C15 C14 122.5(3) . . ?
N4 C15 C16 115.3(2) . . ?
C14 C15 C16 122.1(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 115.1(2) . . ?
C4 C5 C6 122.4(3) . . ?
N5 C16 C15 120.3(3) . . ?
N5 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C6 C5 120.0(3) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N5 C17 C18 110.5(2) . . ?
N5 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 C20 116.0(2) . . ?
C2 C1 C20 121.6(3) . . ?
N3 C10 C11 119.9(3) . . ?
N3 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N6 C20 C1 119.9(3) . . ?
N6 C20 H20 120.0 . . ?
C1 C20 H20 120.0 . . ?
N3 C9 C8 111.7(3) . . ?
N3 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N6 C19 C18 112.1(2) . . ?
N6 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N4 C11 C12 122.2(3) . . ?
N4 C11 C10 115.8(2) . . ?
C12 C11 C10 122.0(3) . . ?
N2 C7 C8 109.2(3) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C19 C18 C17 113.4(2) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C9 C8 C7 113.6(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?

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
C11 N4 C15 C14 1.5(4) . . . . ?
Er1 N4 C15 C14 173.6(2) . . . . ?
C11 N4 C15 C16 -179.9(3) . . . . ?
Er1 N4 C15 C16 -7.7(3) . . . . ?
C1 N1 C5 C4 3.1(4) . . . . ?
Er1 N1 C5 C4 171.7(2) . . . . ?
C1 N1 C5 C6 -175.8(3) . . . . ?
Er1 N1 C5 C6 -7.1(3) . . . . ?
C17 N5 C16 C15 -173.7(3) . . . . ?
Er1 N5 C16 C15 7.9(4) . . . . ?
N4 C15 C16 N5 -0.1(4) . . . . ?
C14 C15 C16 N5 178.6(3) . . . . ?
C7 N2 C6 C5 -174.1(3) . . . . ?
Er1 N2 C6 C5 -0.2(4) . . . . ?
N1 C5 C6 N2 4.9(4) . . . . ?
C4 C5 C6 N2 -174.0(3) . . . . ?
C16 N5 C17 C18 96.0(3) . . . . ?
Er1 N5 C17 C18 -85.6(3) . . . . ?
C5 N1 C1 C2 -3.8(5) . . . . ?
Er1 N1 C1 C2 -172.4(3) . . . . ?
C5 N1 C1 C20 176.3(3) . . . . ?
Er1 N1 C1 C20 7.7(4) . . . . ?
C9 N3 C10 C11 179.5(3) . . . . ?
Er1 N3 C10 C11 9.2(4) . . . . ?
C19 N6 C20 C1 177.3(3) . . . . ?
Er1 N6 C20 C1 9.3(4) . . . . ?
N1 C1 C20 N6 -11.3(4) . . . . ?
C2 C1 C20 N6 168.8(3) . . . . ?
C10 N3 C9 C8 108.9(3) . . . . ?
Er1 N3 C9 C8 -80.8(3) . . . . ?
C20 N6 C19 C18 111.8(3) . . . . ?
Er1 N6 C19 C18 -80.4(3) . . . . ?
C15 N4 C11 C12 -2.8(4) . . . . ?
Er1 N4 C11 C12 -174.9(2) . . . . ?
C15 N4 C11 C10 175.4(3) . . . . ?
Er1 N4 C11 C10 3.4(3) . . . . ?
N3 C10 C11 N4 -8.3(4) . . . . ?
N3 C10 C11 C12 169.9(3) . . . . ?
C6 N2 C7 C8 87.1(3) . . . . ?
Er1 N2 C7 C8 -86.8(3) . . . . ?
N4 C15 C14 C13 0.7(5) . . . . ?
C16 C15 C14 C13 -177.8(3) . . . . ?
N6 C19 C18 C17 41.4(4) . . . . ?
N5 C17 C18 C19 36.1(4) . . . . ?
N3 C9 C8 C7 42.0(4) . . . . ?
N2 C7 C8 C9 36.0(4) . . . . ?
N1 C5 C4 C3 -0.5(5) . . . . ?
C6 C5 C4 C3 178.3(3) . . . . ?
N1 C1 C2 C3 1.9(5) . . . . ?
C20 C1 C2 C3 -178.2(3) . . . . ?
N4 C11 C12 C13 2.0(5) . . . . ?
C10 C11 C12 C13 -176.1(3) . . . . ?
C15 C14 C13 C12 -1.6(5) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C5 C4 C3 C2 -1.5(6) . . . . ?

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
C12 H12 S1 0.93 2.82 3.744(4) 172.3 2_565
C2 H2 S2 0.93 2.92 3.774(4) 153.0 2_656
C8 H8A S2 0.97 2.90 3.619(3) 131.4 2
C14 H14 S1 0.93 2.95 3.646(4) 132.7 2_665
C7 H7B N7 0.97 2.58 3.264(4) 128.1 .
C20 H20 S2 0.93 2.94 3.787(3) 151.7 2_656
C17 H17B N8 0.97 2.55 3.247(4) 128.9 .
C16 H16 S3 0.93 2.90 3.768(3) 155.8 2_666

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_123_P1
_database_code_depnum_ccdc_archive 'CCDC 2017373'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 N6 Dy (N C S)3'
_chemical_formula_sum            'C23 H22 Dy N9 S3'
_chemical_formula_weight         683.17

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4497(15)
_cell_length_b                   12.612(2)
_cell_length_c                   13.166(2)
_cell_angle_alpha                97.249(2)
_cell_angle_beta                 105.438(2)
_cell_angle_gamma                97.531(2)
_cell_volume                     1321.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2450
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      18.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.095
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.727
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_T_max  0.2497
_exptl_absorpt_process_details   'SADABS, Bruker'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10386
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5196
_reflns_number_gt                4180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fourier
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5196
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.16923(3) 0.23386(2) 0.25200(2) 0.03073(9) Uani 1 1 d . . . . .
N1 N 0.1689(6) 0.4295(4) 0.2112(4) 0.0382(11) Uani 1 1 d . . . . .
N2 N 0.4535(5) 0.3611(4) 0.3008(4) 0.0396(11) Uani 1 1 d . . . . .
N3 N 0.3570(6) 0.2351(4) 0.4453(4) 0.0394(11) Uani 1 1 d . . . . .
N4 N 0.1155(6) 0.0665(4) 0.3399(4) 0.0393(12) Uani 1 1 d . . . . .
N5 N -0.0513(6) 0.0744(4) 0.1401(4) 0.0427(12) Uani 1 1 d . . . . .
N6 N -0.1169(5) 0.2894(4) 0.1645(4) 0.0414(12) Uani 1 1 d . . . . .
C1 C 0.0268(7) 0.4643(5) 0.1671(5) 0.0424(14) Uani 1 1 d . . . . .
C2 C 0.0267(9) 0.5659(6) 0.1376(5) 0.0608(19) Uani 1 1 d . . . . .
H2 H -0.0735 0.5889 0.1092 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1748(11) 0.6321(6) 0.1504(6) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.1764 0.7003 0.1305 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3189(9) 0.5972(5) 0.1926(5) 0.0574(18) Uani 1 1 d . . . . .
H4 H 0.4205 0.6413 0.2016 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3153(8) 0.4950(5) 0.2225(4) 0.0415(14) Uani 1 1 d . . . . .
C6 C 0.4631(7) 0.4525(5) 0.2715(5) 0.0455(15) Uani 1 1 d . . . . .
H6 H 0.5675 0.4936 0.2816 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6062(7) 0.3271(5) 0.3582(5) 0.0535(17) Uani 1 1 d . . . . .
H7A H 0.7002 0.3655 0.3408 0.064 Uiso 1 1 calc R U . . .
H7B H 0.5995 0.2501 0.3353 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6337(7) 0.3495(5) 0.4766(5) 0.0546(18) Uani 1 1 d . . . . .
H8A H 0.6897 0.4239 0.5040 0.066 Uiso 1 1 calc R U . . .
H8B H 0.7062 0.3023 0.5099 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4709(7) 0.3321(5) 0.5076(5) 0.0481(16) Uani 1 1 d . . . . .
H9A H 0.4964 0.3264 0.5828 0.058 Uiso 1 1 calc R U . . .
H9B H 0.4166 0.3947 0.4972 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3302(8) 0.1564(5) 0.4942(5) 0.0463(15) Uani 1 1 d . . . . .
H10 H 0.3869 0.1610 0.5660 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2105(8) 0.0596(5) 0.4372(5) 0.0468(15) Uani 1 1 d . . . . .
C12 C 0.2004(9) -0.0330(6) 0.4824(6) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.2670 -0.0342 0.5509 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0895(9) -0.1237(6) 0.4239(7) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.0798 -0.1872 0.4523 0.092 Uiso 1 1 calc R U . . .
C14 C -0.0070(9) -0.1192(5) 0.3228(6) 0.064(2) Uani 1 1 d . . . . .
H14 H -0.0832 -0.1795 0.2823 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0109(7) -0.0241(5) 0.2824(5) 0.0436(15) Uani 1 1 d . . . . .
C16 C -0.0817(8) -0.0129(5) 0.1743(5) 0.0503(17) Uani 1 1 d . . . . .
H16 H -0.1624 -0.0697 0.1312 0.060 Uiso 1 1 calc R U . . .
C17 C -0.1589(8) 0.0837(6) 0.0340(5) 0.0575(18) Uani 1 1 d . . . . .
H17A H -0.1946 0.0128 -0.0108 0.069 Uiso 1 1 calc R U . . .
H17B H -0.0971 0.1305 -0.0005 0.069 Uiso 1 1 calc R U . . .
C18 C -0.3101(8) 0.1307(6) 0.0475(5) 0.061(2) Uani 1 1 d . . . . .
H18A H -0.3948 0.0722 0.0504 0.073 Uiso 1 1 calc R U . . .
H18B H -0.3555 0.1630 -0.0146 0.073 Uiso 1 1 calc R U . . .
C19 C -0.2723(7) 0.2160(5) 0.1475(5) 0.0520(17) Uani 1 1 d . . . . .
H19A H -0.3625 0.2574 0.1408 0.062 Uiso 1 1 calc R U . . .
H19B H -0.2659 0.1802 0.2091 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1243(8) 0.3861(5) 0.1489(5) 0.0466(15) Uani 1 1 d . . . . .
H20 H -0.2276 0.4070 0.1255 0.056 Uiso 1 1 calc R U . . .
N7 N 0.3501(6) 0.1059(4) 0.2277(4) 0.0478(13) Uani 1 1 d . . . . .
N8 N 0.1993(6) 0.2432(4) 0.0757(4) 0.0506(14) Uani 1 1 d . . . . .
N9 N 0.0615(6) 0.3160(4) 0.3888(4) 0.0437(12) Uani 1 1 d . . . . .
C21 C 0.4182(7) 0.0323(5) 0.2324(4) 0.0421(14) Uani 1 1 d . . . . .
C22 C 0.2722(7) 0.2790(5) 0.0228(5) 0.0433(15) Uani 1 1 d . . . . .
C23 C 0.0747(6) 0.3540(4) 0.4770(5) 0.0358(13) Uani 1 1 d . . . . .
S1 S 0.5166(3) -0.07015(18) 0.23768(16) 0.0836(7) Uani 1 1 d . . . . .
S2 S 0.3759(3) 0.3313(2) -0.0509(2) 0.1048(9) Uani 1 1 d . . . . .
S3 S 0.0950(2) 0.40089(14) 0.60092(13) 0.0517(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 N9 2.408(5) . y
Dy1 N7 2.412(5) . y
Dy1 N8 2.417(5) . y
Dy1 N5 2.549(4) . y
Dy1 N4 2.578(4) . y
Dy1 N2 2.582(4) . y
Dy1 N1 2.591(4) . y
Dy1 N6 2.613(5) . y
Dy1 N3 2.613(5) . y
N1 C1 1.342(7) . ?
N1 C5 1.355(7) . ?
N2 C6 1.260(7) . ?
N2 C7 1.458(7) . ?
N3 C10 1.277(7) . ?
N3 C9 1.453(7) . ?
N4 C11 1.338(7) . ?
N4 C15 1.349(7) . ?
N5 C16 1.261(7) . ?
N5 C17 1.479(7) . ?
N6 C20 1.269(7) . ?
N6 C19 1.450(7) . ?
C1 C2 1.385(8) . ?
C1 C20 1.452(8) . ?
C2 C3 1.367(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.448(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.533(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.455(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(8) . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.465(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.519(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.524(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
N7 C21 1.155(7) . ?
N8 C22 1.142(7) . ?
N9 C23 1.169(7) . ?
C21 S1 1.624(7) . ?
C22 S2 1.614(6) . ?
C23 S3 1.619(6) . ?

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 Dy1 N7 139.89(17) . . y
N9 Dy1 N8 144.20(17) . . y
N7 Dy1 N8 75.39(18) . . y
N9 Dy1 N5 107.46(16) . . y
N7 Dy1 N5 81.23(16) . . y
N8 Dy1 N5 78.90(16) . . y
N9 Dy1 N4 81.20(15) . . y
N7 Dy1 N4 68.21(16) . . y
N8 Dy1 N4 129.55(16) . . y
N5 Dy1 N4 62.35(15) . . y
N9 Dy1 N2 98.75(16) . . y
N7 Dy1 N2 78.88(16) . . y
N8 Dy1 N2 79.68(16) . . y
N5 Dy1 N2 153.78(15) . . y
N4 Dy1 N2 123.77(15) . . y
N9 Dy1 N1 78.31(15) . . y
N7 Dy1 N1 130.98(15) . . y
N8 Dy1 N1 69.23(16) . . y
N5 Dy1 N1 122.11(15) . . y
N4 Dy1 N1 159.36(14) . . y
N2 Dy1 N1 62.54(15) . . y
N9 Dy1 N6 70.16(15) . . y
N7 Dy1 N6 143.27(16) . . y
N8 Dy1 N6 81.25(16) . . y
N5 Dy1 N6 66.60(16) . . y
N4 Dy1 N6 108.56(15) . . y
N2 Dy1 N6 124.38(16) . . y
N1 Dy1 N6 61.84(15) . . y
N9 Dy1 N3 66.96(15) . . y
N7 Dy1 N3 75.90(16) . . y
N8 Dy1 N3 138.79(16) . . y
N5 Dy1 N3 124.60(15) . . y
N4 Dy1 N3 62.36(14) . . y
N2 Dy1 N3 66.23(15) . . y
N1 Dy1 N3 110.84(14) . . y
N6 Dy1 N3 137.02(14) . . y
C1 N1 C5 118.2(5) . . ?
C1 N1 Dy1 121.6(4) . . ?
C5 N1 Dy1 119.7(4) . . ?
C6 N2 C7 118.8(5) . . ?
C6 N2 Dy1 120.1(4) . . ?
C7 N2 Dy1 121.0(4) . . ?
C10 N3 C9 117.4(5) . . ?
C10 N3 Dy1 120.0(4) . . ?
C9 N3 Dy1 121.5(4) . . ?
C11 N4 C15 117.4(5) . . ?
C11 N4 Dy1 121.0(4) . . ?
C15 N4 Dy1 120.6(4) . . ?
C16 N5 C17 116.8(5) . . ?
C16 N5 Dy1 122.4(4) . . ?
C17 N5 Dy1 120.7(4) . . ?
C20 N6 C19 118.0(5) . . ?
C20 N6 Dy1 120.4(4) . . ?
C19 N6 Dy1 121.0(4) . . ?
N1 C1 C2 121.8(6) . . ?
N1 C1 C20 115.0(5) . . ?
C2 C1 C20 123.1(6) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C6 115.1(5) . . ?
C4 C5 C6 123.8(6) . . ?
N2 C6 C5 121.5(5) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N2 C7 C8 111.4(5) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 112.7(5) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C8 112.5(5) . . ?
N3 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 119.8(5) . . ?
N3 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N4 C11 C12 123.3(6) . . ?
N4 C11 C10 116.1(5) . . ?
C12 C11 C10 120.6(6) . . ?
C13 C12 C11 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 122.4(6) . . ?
N4 C15 C16 114.5(5) . . ?
C14 C15 C16 123.0(6) . . ?
N5 C16 C15 119.7(5) . . ?
N5 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N5 C17 C18 109.3(5) . . ?
N5 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C19 113.7(5) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N6 C19 C18 111.9(5) . . ?
N6 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 C1 120.7(5) . . ?
N6 C20 H20 119.6 . . ?
C1 C20 H20 119.6 . . ?
C21 N7 Dy1 163.1(5) . . ?
C22 N8 Dy1 149.3(5) . . ?
C23 N9 Dy1 152.5(4) . . ?
N7 C21 S1 178.8(6) . . ?
N8 C22 S2 179.2(6) . . ?
N9 C23 S3 177.1(5) . . ?

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
C5 N1 C1 C2 -2.8(8) . . . . ?
Dy1 N1 C1 C2 -175.0(4) . . . . ?
C5 N1 C1 C20 174.8(5) . . . . ?
Dy1 N1 C1 C20 2.6(7) . . . . ?
N1 C1 C2 C3 2.0(10) . . . . ?
C20 C1 C2 C3 -175.4(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C1 N1 C5 C4 2.1(8) . . . . ?
Dy1 N1 C5 C4 174.5(4) . . . . ?
C1 N1 C5 C6 179.5(5) . . . . ?
Dy1 N1 C5 C6 -8.1(6) . . . . ?
C3 C4 C5 N1 -0.7(10) . . . . ?
C3 C4 C5 C6 -177.8(6) . . . . ?
C7 N2 C6 C5 -174.6(5) . . . . ?
Dy1 N2 C6 C5 8.1(7) . . . . ?
N1 C5 C6 N2 0.0(8) . . . . ?
C4 C5 C6 N2 177.4(6) . . . . ?
C6 N2 C7 C8 97.0(6) . . . . ?
Dy1 N2 C7 C8 -85.8(5) . . . . ?
N2 C7 C8 C9 36.2(7) . . . . ?
C10 N3 C9 C8 111.6(6) . . . . ?
Dy1 N3 C9 C8 -80.3(6) . . . . ?
C7 C8 C9 N3 42.1(7) . . . . ?
C9 N3 C10 C11 176.7(5) . . . . ?
Dy1 N3 C10 C11 8.4(8) . . . . ?
C15 N4 C11 C12 -3.3(9) . . . . ?
Dy1 N4 C11 C12 -171.9(5) . . . . ?
C15 N4 C11 C10 175.9(5) . . . . ?
Dy1 N4 C11 C10 7.2(7) . . . . ?
N3 C10 C11 N4 -10.4(9) . . . . ?
N3 C10 C11 C12 168.8(6) . . . . ?
N4 C11 C12 C13 1.4(11) . . . . ?
C10 C11 C12 C13 -177.7(6) . . . . ?
C11 C12 C13 C14 0.1(12) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C11 N4 C15 C14 3.9(9) . . . . ?
Dy1 N4 C15 C14 172.5(5) . . . . ?
C11 N4 C15 C16 -176.4(5) . . . . ?
Dy1 N4 C15 C16 -7.7(7) . . . . ?
C13 C14 C15 N4 -2.5(10) . . . . ?
C13 C14 C15 C16 177.7(7) . . . . ?
C17 N5 C16 C15 -175.0(5) . . . . ?
Dy1 N5 C16 C15 0.5(8) . . . . ?
N4 C15 C16 N5 4.8(8) . . . . ?
C14 C15 C16 N5 -175.5(6) . . . . ?
C16 N5 C17 C18 88.8(7) . . . . ?
Dy1 N5 C17 C18 -86.8(5) . . . . ?
N5 C17 C18 C19 36.2(8) . . . . ?
C20 N6 C19 C18 108.6(6) . . . . ?
Dy1 N6 C19 C18 -80.4(6) . . . . ?
C17 C18 C19 N6 42.1(8) . . . . ?
C19 N6 C20 C1 178.5(5) . . . . ?
Dy1 N6 C20 C1 7.5(7) . . . . ?
N1 C1 C20 N6 -6.6(8) . . . . ?
C2 C1 C20 N6 170.9(6) . . . . ?

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
C18 H18B S1 0.97 2.90 3.629(7) 132.3 2
C17 H17B N8 0.97 2.58 3.279(8) 128.8 .
C12 H12 S1 0.93 2.93 3.778(8) 153.1 2_656
C10 H10 S1 0.93 2.92 3.772(6) 152.9 2_656
C7 H7B N7 0.97 2.55 3.263(8) 130.2 .
C6 H6 S3 0.93 2.90 3.775(6) 156.4 2_666
C4 H4 S2 0.93 2.98 3.650(7) 130.7 2_665
C2 H2 S2 0.93 2.82 3.745(8) 172.5 2_565

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.122

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_114_P21c
_database_code_depnum_ccdc_archive 'CCDC 2017375'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H18 Dy N9 S3), C2 H3 N'
_chemical_formula_sum            'C60 H39 Dy2 N19 S6'
_chemical_formula_weight         1543.46

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   22.428(4)
_cell_length_b                   8.3139(14)
_cell_length_c                   18.411(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.319(2)
_cell_angle_gamma                90
_cell_volume                     3259.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8327
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      20.47

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    2.521
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Bruker,2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24630
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6403
_reflns_number_gt                5131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+7.9102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00113(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6403
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.26719(2) 0.42184(3) 0.51904(2) 0.03750(12) Uani 1 1 d . . . . .
N1 N 0.2051(2) 0.3220(7) 0.6102(3) 0.0465(13) Uani 1 1 d . . . . .
N2 N 0.1441(2) 0.4567(6) 0.4759(3) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.2108(2) 0.6196(6) 0.4098(3) 0.0426(12) Uani 1 1 d . . . . .
N4 N 0.3296(2) 0.6696(6) 0.4929(3) 0.0416(12) Uani 1 1 d . . . . .
N5 N 0.3906(2) 0.4264(6) 0.5801(3) 0.0426(12) Uani 1 1 d . . . . .
N6 N 0.3235(2) 0.2315(6) 0.6335(3) 0.0436(12) Uani 1 1 d . . . . .
C1 C 0.2352(3) 0.2526(9) 0.6765(4) 0.0529(17) Uani 1 1 d . . . . .
C2 C 0.2066(4) 0.2266(11) 0.7343(4) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.2292 0.1787 0.7804 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1464(4) 0.2722(11) 0.7215(4) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.1274 0.2602 0.7594 0.087 Uiso 1 1 calc R U . . .
C4 C 0.1137(4) 0.3371(11) 0.6510(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.0715 0.3645 0.6396 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1450(3) 0.3606(9) 0.5978(4) 0.0504(16) Uani 1 1 d . . . . .
C6 C 0.1123(3) 0.4231(9) 0.5208(4) 0.0525(17) Uani 1 1 d . . . . .
H6 H 0.0690 0.4381 0.5050 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1128(3) 0.5010(8) 0.4005(4) 0.0479(16) Uani 1 1 d . . . . .
C8 C 0.0516(3) 0.4579(10) 0.3588(4) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.0280 0.3962 0.3818 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0260(3) 0.5057(11) 0.2844(5) 0.072(2) Uani 1 1 d . . . . .
H9 H -0.0151 0.4780 0.2572 0.087 Uiso 1 1 calc R U . . .
C10 C 0.0610(3) 0.5942(10) 0.2500(4) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.0430 0.6267 0.1995 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1231(3) 0.6371(9) 0.2890(4) 0.0601(19) Uani 1 1 d . . . . .
H11 H 0.1468 0.6963 0.2651 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1480(3) 0.5889(8) 0.3637(4) 0.0447(14) Uani 1 1 d . . . . .
C13 C 0.2355(3) 0.7531(9) 0.4011(4) 0.0519(16) Uani 1 1 d . . . . .
H13 H 0.2121 0.8293 0.3669 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3008(3) 0.7854(8) 0.4453(4) 0.0447(15) Uani 1 1 d . . . . .
C15 C 0.3303(3) 0.9257(8) 0.4357(4) 0.0566(18) Uani 1 1 d . . . . .
H15 H 0.3084 1.0057 0.4027 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3933(4) 0.9445(9) 0.4764(5) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.4144 1.0387 0.4722 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4237(3) 0.8232(9) 0.5224(4) 0.0609(19) Uani 1 1 d . . . . .
H17 H 0.4664 0.8312 0.5489 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3905(3) 0.6882(8) 0.5292(4) 0.0471(15) Uani 1 1 d . . . . .
C19 C 0.4215(3) 0.5510(8) 0.5761(4) 0.0536(17) Uani 1 1 d . . . . .
H19 H 0.4642 0.5560 0.6031 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4221(3) 0.2905(8) 0.6180(3) 0.0462(15) Uani 1 1 d . . . . .
C21 C 0.4856(3) 0.2551(9) 0.6279(4) 0.0579(18) Uani 1 1 d . . . . .
H21 H 0.5099 0.3247 0.6094 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5108(4) 0.1165(10) 0.6652(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.5528 0.0927 0.6721 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4758(3) 0.0122(10) 0.6927(4) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.4939 -0.0816 0.7175 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4138(4) 0.0458(9) 0.6836(4) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.3902 -0.0241 0.7030 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3865(3) 0.1843(8) 0.6453(3) 0.0450(15) Uani 1 1 d . . . . .
C26 C 0.2995(3) 0.2030(10) 0.6855(4) 0.0592(19) Uani 1 1 d . . . . .
H26 H 0.3228 0.1502 0.7298 0.071 Uiso 1 1 calc R U . . .
N8 N 0.2166(3) 0.1781(8) 0.4642(4) 0.0633(16) Uani 1 1 d . . . . .
C27 C 0.1717(3) 0.1109(8) 0.4326(4) 0.0557(18) Uani 1 1 d . . . . .
S1 S 0.10780(12) 0.0180(3) 0.38746(17) 0.0991(9) Uani 1 1 d . . . . .
N7 N 0.3145(3) 0.3511(7) 0.4232(3) 0.0527(14) Uani 1 1 d . . . . .
C28 C 0.3564(3) 0.3414(8) 0.4010(3) 0.0431(14) Uani 1 1 d . . . . .
S2 S 0.41579(10) 0.3217(4) 0.37051(15) 0.1018(10) Uani 1 1 d . . . . .
N9 N 0.2730(3) 0.6169(8) 0.6140(4) 0.0633(17) Uani 1 1 d . . . . .
C29 C 0.2802(3) 0.6875(9) 0.6696(4) 0.0578(18) Uani 1 1 d . . . . .
S3 S 0.29157(17) 0.7860(4) 0.74844(15) 0.1149(11) Uani 1 1 d . . . . .
N10 N 0.0342(8) 0.7441(19) 0.5311(11) 0.097(6) Uani 0.5 1 d . . P . .
C30 C 0.0763(9) 0.8107(19) 0.5513(9) 0.064(4) Uani 0.5 1 d . . P . .
C31 C 0.1330(9) 0.895(2) 0.5796(9) 0.084(5) Uani 0.5 1 d . . P . .
H31A H 0.1483 0.8862 0.6344 0.126 Uiso 0.5 1 calc R U P . .
H31B H 0.1261 1.0067 0.5656 0.126 Uiso 0.5 1 calc R U P . .
H31C H 0.1634 0.8514 0.5583 0.126 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 N9 2.358(6) . ?
Dy1 N8 2.386(6) . ?
Dy1 N7 2.400(5) . ?
Dy1 N3 2.598(5) . ?
Dy1 N4 2.618(5) . ?
Dy1 N6 2.621(5) . ?
Dy1 N1 2.630(5) . ?
Dy1 N2 2.638(5) . ?
Dy1 N5 2.639(5) . ?
N1 C1 1.327(8) . ?
N1 C5 1.333(8) . ?
N2 C6 1.281(8) . ?
N2 C7 1.394(8) . ?
N3 C13 1.272(8) . ?
N3 C12 1.421(8) . ?
N4 C14 1.325(8) . ?
N4 C18 1.328(8) . ?
N5 C19 1.262(8) . ?
N5 C20 1.398(8) . ?
N6 C26 1.260(8) . ?
N6 C25 1.417(8) . ?
C1 C2 1.420(9) . ?
C1 C26 1.458(9) . ?
C2 C3 1.350(10) . ?
C3 C4 1.385(10) . ?
C4 C5 1.387(9) . ?
C5 C6 1.472(9) . ?
C7 C8 1.392(9) . ?
C7 C12 1.397(9) . ?
C8 C9 1.367(10) . ?
C9 C10 1.368(11) . ?
C10 C11 1.398(10) . ?
C11 C12 1.372(9) . ?
C13 C14 1.459(9) . ?
C14 C15 1.379(9) . ?
C15 C16 1.385(10) . ?
C16 C17 1.355(10) . ?
C17 C18 1.374(9) . ?
C18 C19 1.468(9) . ?
C20 C25 1.385(9) . ?
C20 C21 1.408(9) . ?
C21 C22 1.370(10) . ?
C22 C23 1.368(11) . ?
C23 C24 1.376(10) . ?
C24 C25 1.387(9) . ?
N8 C27 1.138(8) . ?
C27 S1 1.611(8) . ?
N7 C28 1.141(8) . ?
C28 S2 1.607(7) . ?
N9 C29 1.146(8) . ?
C29 S3 1.616(8) . ?
N10 C30 1.06(2) . ?
C30 C31 1.40(2) . ?

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 Dy1 N8 143.7(2) . . ?
N9 Dy1 N7 141.2(2) . . ?
N8 Dy1 N7 75.0(2) . . ?
N9 Dy1 N3 92.2(2) . . ?
N8 Dy1 N3 99.1(2) . . ?
N7 Dy1 N3 78.82(18) . . ?
N9 Dy1 N4 71.77(19) . . ?
N8 Dy1 N4 143.20(19) . . ?
N7 Dy1 N4 70.89(18) . . ?
N3 Dy1 N4 61.19(16) . . ?
N9 Dy1 N6 85.3(2) . . ?
N8 Dy1 N6 82.7(2) . . ?
N7 Dy1 N6 103.36(18) . . ?
N3 Dy1 N6 177.50(16) . . ?
N4 Dy1 N6 118.20(16) . . ?
N9 Dy1 N1 70.2(2) . . ?
N8 Dy1 N1 74.07(19) . . ?
N7 Dy1 N1 146.82(19) . . ?
N3 Dy1 N1 117.82(16) . . ?
N4 Dy1 N1 141.85(16) . . ?
N6 Dy1 N1 60.94(15) . . ?
N9 Dy1 N2 87.5(2) . . ?
N8 Dy1 N2 69.68(19) . . ?
N7 Dy1 N2 117.90(19) . . ?
N3 Dy1 N2 59.22(16) . . ?
N4 Dy1 N2 115.29(16) . . ?
N6 Dy1 N2 120.18(16) . . ?
N1 Dy1 N2 60.82(16) . . ?
N9 Dy1 N5 82.44(19) . . ?
N8 Dy1 N5 119.20(19) . . ?
N7 Dy1 N5 70.77(18) . . ?
N3 Dy1 N5 120.74(16) . . ?
N4 Dy1 N5 61.18(16) . . ?
N6 Dy1 N5 59.36(16) . . ?
N1 Dy1 N5 115.30(16) . . ?
N2 Dy1 N5 169.90(16) . . ?
C1 N1 C5 117.2(6) . . ?
C1 N1 Dy1 120.4(4) . . ?
C5 N1 Dy1 121.7(4) . . ?
C6 N2 C7 119.5(6) . . ?
C6 N2 Dy1 121.6(4) . . ?
C7 N2 Dy1 118.7(4) . . ?
C13 N3 C12 118.1(5) . . ?
C13 N3 Dy1 121.6(4) . . ?
C12 N3 Dy1 119.9(4) . . ?
C14 N4 C18 117.3(5) . . ?
C14 N4 Dy1 121.0(4) . . ?
C18 N4 Dy1 121.6(4) . . ?
C19 N5 C20 119.4(5) . . ?
C19 N5 Dy1 120.6(4) . . ?
C20 N5 Dy1 120.0(4) . . ?
C26 N6 C25 118.5(5) . . ?
C26 N6 Dy1 120.8(4) . . ?
C25 N6 Dy1 119.7(4) . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 C26 115.3(6) . . ?
C2 C1 C26 122.3(6) . . ?
C3 C2 C1 119.3(7) . . ?
C2 C3 C4 118.6(7) . . ?
C3 C4 C5 118.7(7) . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 C6 114.9(6) . . ?
C4 C5 C6 121.3(6) . . ?
N2 C6 C5 119.3(6) . . ?
C8 C7 N2 125.5(7) . . ?
C8 C7 C12 118.5(6) . . ?
N2 C7 C12 115.9(6) . . ?
C9 C8 C7 120.6(8) . . ?
C8 C9 C10 119.9(7) . . ?
C9 C10 C11 121.6(7) . . ?
C12 C11 C10 117.7(7) . . ?
C11 C12 C7 121.7(6) . . ?
C11 C12 N3 124.1(6) . . ?
C7 C12 N3 114.1(6) . . ?
N3 C13 C14 119.4(6) . . ?
N4 C14 C15 123.0(6) . . ?
N4 C14 C13 115.4(6) . . ?
C15 C14 C13 121.5(6) . . ?
C14 C15 C16 118.4(7) . . ?
C17 C16 C15 118.8(7) . . ?
C16 C17 C18 118.9(7) . . ?
N4 C18 C17 123.4(6) . . ?
N4 C18 C19 115.3(6) . . ?
C17 C18 C19 121.2(6) . . ?
N5 C19 C18 120.3(6) . . ?
C25 C20 N5 115.9(5) . . ?
C25 C20 C21 119.6(6) . . ?
N5 C20 C21 124.5(6) . . ?
C22 C21 C20 118.8(7) . . ?
C23 C22 C21 121.6(7) . . ?
C22 C23 C24 120.1(7) . . ?
C23 C24 C25 119.8(7) . . ?
C20 C25 C24 120.1(6) . . ?
C20 C25 N6 115.4(6) . . ?
C24 C25 N6 124.5(6) . . ?
N6 C26 C1 120.3(6) . . ?
C27 N8 Dy1 149.3(6) . . ?
N8 C27 S1 179.2(8) . . ?
C28 N7 Dy1 152.3(5) . . ?
N7 C28 S2 178.2(7) . . ?
C29 N9 Dy1 166.8(6) . . ?
N9 C29 S3 179.1(8) . . ?
N10 C30 C31 178(2) . . ?

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
C5 N1 C1 C2 -3.1(11) . . . . ?
Dy1 N1 C1 C2 166.8(6) . . . . ?
C5 N1 C1 C26 176.2(7) . . . . ?
Dy1 N1 C1 C26 -13.9(9) . . . . ?
N1 C1 C2 C3 0.7(13) . . . . ?
C26 C1 C2 C3 -178.5(8) . . . . ?
C1 C2 C3 C4 2.6(14) . . . . ?
C2 C3 C4 C5 -3.4(14) . . . . ?
C1 N1 C5 C4 2.3(11) . . . . ?
Dy1 N1 C5 C4 -167.5(6) . . . . ?
C1 N1 C5 C6 -174.6(6) . . . . ?
Dy1 N1 C5 C6 15.7(8) . . . . ?
C3 C4 C5 N1 0.9(13) . . . . ?
C3 C4 C5 C6 177.6(8) . . . . ?
C7 N2 C6 C5 173.7(6) . . . . ?
Dy1 N2 C6 C5 -1.2(9) . . . . ?
N1 C5 C6 N2 -9.4(10) . . . . ?
C4 C5 C6 N2 173.7(7) . . . . ?
C6 N2 C7 C8 -25.5(10) . . . . ?
Dy1 N2 C7 C8 149.6(6) . . . . ?
C6 N2 C7 C12 158.0(6) . . . . ?
Dy1 N2 C7 C12 -26.9(7) . . . . ?
N2 C7 C8 C9 -178.7(7) . . . . ?
C12 C7 C8 C9 -2.2(11) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . . ?
C10 C11 C12 C7 -0.5(11) . . . . ?
C10 C11 C12 N3 178.2(6) . . . . ?
C8 C7 C12 C11 1.9(10) . . . . ?
N2 C7 C12 C11 178.7(6) . . . . ?
C8 C7 C12 N3 -176.9(6) . . . . ?
N2 C7 C12 N3 -0.1(8) . . . . ?
C13 N3 C12 C11 36.2(9) . . . . ?
Dy1 N3 C12 C11 -150.9(6) . . . . ?
C13 N3 C12 C7 -145.0(6) . . . . ?
Dy1 N3 C12 C7 27.9(7) . . . . ?
C12 N3 C13 C14 -177.4(6) . . . . ?
Dy1 N3 C13 C14 9.8(8) . . . . ?
C18 N4 C14 C15 -3.9(9) . . . . ?
Dy1 N4 C14 C15 173.2(5) . . . . ?
C18 N4 C14 C13 174.2(6) . . . . ?
Dy1 N4 C14 C13 -8.7(7) . . . . ?
N3 C13 C14 N4 -0.7(9) . . . . ?
N3 C13 C14 C15 177.5(6) . . . . ?
N4 C14 C15 C16 1.6(11) . . . . ?
C13 C14 C15 C16 -176.4(7) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C16 C17 C18 -2.3(12) . . . . ?
C14 N4 C18 C17 3.2(10) . . . . ?
Dy1 N4 C18 C17 -173.9(5) . . . . ?
C14 N4 C18 C19 -175.0(6) . . . . ?
Dy1 N4 C18 C19 8.0(8) . . . . ?
C16 C17 C18 N4 -0.1(11) . . . . ?
C16 C17 C18 C19 177.9(7) . . . . ?
C20 N5 C19 C18 172.8(6) . . . . ?
Dy1 N5 C19 C18 -7.8(9) . . . . ?
N4 C18 C19 N5 0.0(10) . . . . ?
C17 C18 C19 N5 -178.2(7) . . . . ?
C19 N5 C20 C25 156.6(6) . . . . ?
Dy1 N5 C20 C25 -22.7(7) . . . . ?
C19 N5 C20 C21 -24.9(10) . . . . ?
Dy1 N5 C20 C21 155.8(5) . . . . ?
C25 C20 C21 C22 -0.7(10) . . . . ?
N5 C20 C21 C22 -179.1(6) . . . . ?
C20 C21 C22 C23 0.2(11) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C22 C23 C24 C25 1.2(12) . . . . ?
N5 C20 C25 C24 179.9(6) . . . . ?
C21 C20 C25 C24 1.4(10) . . . . ?
N5 C20 C25 N6 -2.3(8) . . . . ?
C21 C20 C25 N6 179.1(6) . . . . ?
C23 C24 C25 C20 -1.6(11) . . . . ?
C23 C24 C25 N6 -179.2(6) . . . . ?
C26 N6 C25 C20 -141.7(7) . . . . ?
Dy1 N6 C25 C20 26.5(7) . . . . ?
C26 N6 C25 C24 35.9(10) . . . . ?
Dy1 N6 C25 C24 -155.8(5) . . . . ?
C25 N6 C26 C1 178.7(6) . . . . ?
Dy1 N6 C26 C1 10.6(10) . . . . ?
N1 C1 C26 N6 2.3(11) . . . . ?
C2 C1 C26 N6 -178.5(8) . . . . ?

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
C19 H19 S2 0.93 2.77 3.625(7) 152.7 3_666
C6 H6 N10 0.93 2.67 3.414(17) 137.7 3_566
C13 H13 S1 0.93 2.94 3.558(7) 125.3 1_565
C8 H8 N10 0.93 2.70 3.617(17) 169.7 3_566
C17 H17 S2 0.93 2.89 3.719(8) 149.6 3_666
C26 H26 S2 0.93 2.78 3.587(7) 146.0 4_566

_refine_diff_density_max         1.060
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_124_P1
_database_code_depnum_ccdc_archive 'CCDC 2017372'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Er N9 S3'
_chemical_formula_sum            'C21 H18 Er N9 S3'
_chemical_formula_weight         659.88

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0032(11)
_cell_length_b                   12.8417(17)
_cell_length_c                   12.8568(17)
_cell_angle_alpha                99.8710(10)
_cell_angle_beta                 104.2720(10)
_cell_angle_gamma                98.3760(10)
_cell_volume                     1236.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.59

_exptl_crystal_description       stick
_exptl_crystal_colour            ambar
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    3.675
_shelx_estimated_absorpt_T_min   0.394
_shelx_estimated_absorpt_T_max   0.468
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1459
_exptl_absorpt_correction_T_max  0.2652
_exptl_absorpt_process_details   'Sadabs Bruker'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9677
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4845
_reflns_number_gt                4519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.9696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4845
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18413(2) 0.22331(2) 0.25141(2) 0.03227(6) Uani 1 1 d . . . . .
N1 N 0.1509(4) 0.0699(2) 0.3595(2) 0.0379(6) Uani 1 1 d . . . . .
N2 N -0.0568(4) 0.0586(3) 0.1611(2) 0.0479(7) Uani 1 1 d . . . . .
N3 N -0.1201(4) 0.2542(3) 0.1465(2) 0.0474(7) Uani 1 1 d . . . . .
N4 N 0.1618(4) 0.4119(2) 0.2087(2) 0.0401(7) Uani 1 1 d . . . . .
N5 N 0.4668(4) 0.3630(2) 0.2995(3) 0.0480(7) Uani 1 1 d . . . . .
N6 N 0.4170(4) 0.2373(2) 0.4389(2) 0.0416(7) Uani 1 1 d . . . . .
C1 C 0.2645(5) 0.0737(3) 0.4564(3) 0.0428(8) Uani 1 1 d . . . . .
C2 C 0.2568(6) -0.0111(3) 0.5100(4) 0.0565(10) Uani 1 1 d . . . . .
H2 H 0.3350 -0.0055 0.5785 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1326(7) -0.1030(4) 0.4611(4) 0.0646(12) Uani 1 1 d . . . . .
H3 H 0.1251 -0.1603 0.4962 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0198(6) -0.1098(3) 0.3603(4) 0.0597(11) Uani 1 1 d . . . . .
H4 H -0.0633 -0.1724 0.3248 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0320(5) -0.0212(3) 0.3120(3) 0.0455(8) Uani 1 1 d . . . . .
C6 C -0.0847(5) -0.0210(3) 0.2053(3) 0.0518(9) Uani 1 1 d . . . . .
H6 H -0.1782 -0.0783 0.1701 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1924(6) 0.0660(4) 0.0641(3) 0.0602(11) Uani 1 1 d . . . . .
H7A H -0.2828 0.0010 0.0391 0.072 Uiso 1 1 calc R U . . .
H7B H -0.1416 0.0764 0.0046 0.072 Uiso 1 1 calc R U . . .
C8 C -0.2680(5) 0.1627(4) 0.1016(4) 0.0630(11) Uani 1 1 d . . . . .
H8A H -0.3531 0.1768 0.0401 0.076 Uiso 1 1 calc R U . . .
H8B H -0.3260 0.1497 0.1574 0.076 Uiso 1 1 calc R U . . .
C9 C -0.1421(5) 0.3452(4) 0.1273(3) 0.0550(10) Uani 1 1 d . . . . .
H9 H -0.2533 0.3549 0.0922 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0070(5) 0.4345(3) 0.1603(3) 0.0469(9) Uani 1 1 d . . . . .
C11 C -0.0074(7) 0.5350(4) 0.1358(4) 0.0645(13) Uani 1 1 d . . . . .
H11 H -0.1168 0.5491 0.1035 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1411(8) 0.6127(4) 0.1597(4) 0.0707(14) Uani 1 1 d . . . . .
H12 H 0.1334 0.6804 0.1446 0.085 Uiso 1 1 calc R U . . .
C13 C 0.3002(7) 0.5900(3) 0.2057(4) 0.0628(12) Uani 1 1 d . . . . .
H13 H 0.4029 0.6411 0.2211 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3058(5) 0.4881(3) 0.2295(3) 0.0464(9) Uani 1 1 d . . . . .
C15 C 0.4708(5) 0.4589(3) 0.2828(3) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.5761 0.5088 0.3041 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6234(5) 0.3412(3) 0.3719(4) 0.0557(10) Uani 1 1 d . . . . .
H16A H 0.7211 0.4016 0.3895 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6569 0.2772 0.3376 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5712(5) 0.3245(3) 0.4743(4) 0.0554(10) Uani 1 1 d . . . . .
H17A H 0.6666 0.3052 0.5256 0.067 Uiso 1 1 calc R U . . .
H17B H 0.5435 0.3899 0.5103 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4063(5) 0.1685(3) 0.4978(3) 0.0463(9) Uani 1 1 d . . . . .
H18 H 0.4873 0.1781 0.5661 0.056 Uiso 1 1 calc R U . . .
N7 N 0.2021(5) 0.2212(3) 0.0689(3) 0.0549(8) Uani 1 1 d . . . . .
N8 N 0.3721(4) 0.0994(3) 0.2213(3) 0.0486(8) Uani 1 1 d . . . . .
N9 N 0.0799(4) 0.3069(3) 0.3932(3) 0.0478(7) Uani 1 1 d . . . . .
C50 C 0.2704(5) 0.2641(3) 0.0149(3) 0.0463(9) Uani 1 1 d . . . . .
C51 C 0.4027(5) 0.0144(3) 0.2141(3) 0.0409(8) Uani 1 1 d . . . . .
C52 C 0.0738(4) 0.3435(3) 0.4803(3) 0.0378(7) Uani 1 1 d . . . . .
S1 S 0.3682(2) 0.32468(13) -0.05991(14) 0.0904(5) Uani 1 1 d . . . . .
S2 S 0.4467(2) -0.10604(10) 0.20289(11) 0.0763(4) Uani 1 1 d . . . . .
S3 S 0.05966(15) 0.39089(9) 0.60289(8) 0.0590(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.348(3) . y
Er1 N7 2.381(3) . y
Er1 N8 2.391(3) . y
Er1 N2 2.531(3) . y
Er1 N5 2.543(3) . y
Er1 N4 2.595(3) . y
Er1 N3 2.598(3) . y
Er1 N1 2.618(3) . y
Er1 N6 2.619(3) . y
N1 C1 1.338(5) . ?
N1 C5 1.338(4) . ?
N2 C6 1.269(5) . ?
N2 C7 1.465(5) . ?
N3 C9 1.262(5) . ?
N3 C8 1.463(5) . ?
N4 C14 1.336(5) . ?
N4 C10 1.339(5) . ?
N5 C15 1.284(5) . ?
N5 C16 1.460(5) . ?
N6 C18 1.264(4) . ?
N6 C17 1.459(5) . ?
C1 C2 1.387(5) . ?
C1 C18 1.460(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.458(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.516(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.451(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(5) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.463(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.515(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
N7 C50 1.147(5) . ?
N8 C51 1.147(4) . ?
N9 C52 1.154(4) . ?
C50 S1 1.610(4) . ?
C51 S2 1.626(4) . ?
C52 S3 1.626(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 N7 144.62(11) . . ?
N9 Er1 N8 139.78(11) . . ?
N7 Er1 N8 75.24(11) . . ?
N9 Er1 N2 101.96(11) . . ?
N7 Er1 N2 84.19(11) . . ?
N8 Er1 N2 83.17(11) . . ?
N9 Er1 N5 95.13(11) . . ?
N7 Er1 N5 82.33(12) . . ?
N8 Er1 N5 83.23(11) . . ?
N2 Er1 N5 162.89(10) . . ?
N9 Er1 N4 76.85(10) . . ?
N7 Er1 N4 70.82(10) . . ?
N8 Er1 N4 133.67(10) . . ?
N2 Er1 N4 122.67(10) . . ?
N5 Er1 N4 62.04(10) . . ?
N9 Er1 N3 77.03(10) . . ?
N7 Er1 N3 75.22(11) . . ?
N8 Er1 N3 136.36(11) . . ?
N2 Er1 N3 62.53(11) . . ?
N5 Er1 N3 123.31(10) . . ?
N4 Er1 N3 61.51(10) . . ?
N9 Er1 N1 78.68(10) . . ?
N7 Er1 N1 132.28(10) . . ?
N8 Er1 N1 68.72(9) . . ?
N2 Er1 N1 61.82(10) . . ?
N5 Er1 N1 121.84(10) . . ?
N4 Er1 N1 155.50(8) . . ?
N3 Er1 N1 111.54(9) . . ?
N9 Er1 N6 71.79(10) . . ?
N7 Er1 N6 133.76(11) . . ?
N8 Er1 N6 72.06(10) . . ?
N2 Er1 N6 122.48(10) . . ?
N5 Er1 N6 62.30(10) . . ?
N4 Er1 N6 111.58(9) . . ?
N3 Er1 N6 148.78(9) . . ?
N1 Er1 N6 60.91(9) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Er1 121.6(2) . . ?
C5 N1 Er1 120.0(2) . . ?
C6 N2 C7 117.8(3) . . ?
C6 N2 Er1 123.7(3) . . ?
C7 N2 Er1 117.2(2) . . ?
C9 N3 C8 118.5(4) . . ?
C9 N3 Er1 121.8(3) . . ?
C8 N3 Er1 119.5(3) . . ?
C14 N4 C10 117.7(3) . . ?
C14 N4 Er1 120.9(2) . . ?
C10 N4 Er1 121.2(2) . . ?
C15 N5 C16 117.9(3) . . ?
C15 N5 Er1 123.1(3) . . ?
C16 N5 Er1 117.4(2) . . ?
C18 N6 C17 118.3(3) . . ?
C18 N6 Er1 122.8(2) . . ?
C17 N6 Er1 118.8(2) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C18 115.9(3) . . ?
C2 C1 C18 121.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 119.1(3) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N2 C7 C8 105.1(3) . . ?
N2 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
N2 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N3 C8 C7 106.7(3) . . ?
N3 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
N3 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N3 C9 C10 119.7(4) . . ?
N3 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C11 122.1(4) . . ?
N4 C10 C9 115.6(3) . . ?
C11 C10 C9 122.2(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N4 C14 C13 122.9(4) . . ?
N4 C14 C15 115.3(3) . . ?
C13 C14 C15 121.8(4) . . ?
N5 C15 C14 118.5(3) . . ?
N5 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N5 C16 C17 105.0(3) . . ?
N5 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
N5 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
N6 C17 C16 106.8(3) . . ?
N6 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
N6 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N6 C18 C1 118.7(3) . . ?
N6 C18 H18 120.6 . . ?
C1 C18 H18 120.6 . . ?
C50 N7 Er1 145.2(3) . . ?
C51 N8 Er1 150.9(3) . . ?
C52 N9 Er1 160.4(3) . . ?
N7 C50 S1 179.4(4) . . ?
N8 C51 S2 179.4(3) . . ?
N9 C52 S3 177.8(3) . . ?

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
C5 N1 C1 C2 -3.0(5) . . . . ?
Er1 N1 C1 C2 -174.6(3) . . . . ?
C5 N1 C1 C18 171.9(3) . . . . ?
Er1 N1 C1 C18 0.3(4) . . . . ?
N1 C1 C2 C3 2.0(6) . . . . ?
C18 C1 C2 C3 -172.6(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C1 N1 C5 C4 1.6(5) . . . . ?
Er1 N1 C5 C4 173.3(3) . . . . ?
C1 N1 C5 C6 -178.5(3) . . . . ?
Er1 N1 C5 C6 -6.8(4) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C7 N2 C6 C5 -169.6(3) . . . . ?
Er1 N2 C6 C5 -2.8(5) . . . . ?
N1 C5 C6 N2 6.3(5) . . . . ?
C4 C5 C6 N2 -173.7(4) . . . . ?
C6 N2 C7 C8 111.5(4) . . . . ?
Er1 N2 C7 C8 -56.1(4) . . . . ?
C9 N3 C8 C7 141.0(4) . . . . ?
Er1 N3 C8 C7 -35.0(4) . . . . ?
N2 C7 C8 N3 55.5(4) . . . . ?
C8 N3 C9 C10 -173.2(3) . . . . ?
Er1 N3 C9 C10 2.6(5) . . . . ?
C14 N4 C10 C11 -2.6(5) . . . . ?
Er1 N4 C10 C11 -179.3(3) . . . . ?
C14 N4 C10 C9 172.7(3) . . . . ?
Er1 N4 C10 C9 -4.1(4) . . . . ?
N3 C9 C10 N4 1.0(5) . . . . ?
N3 C9 C10 C11 176.2(4) . . . . ?
N4 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C11 C12 -173.7(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C10 N4 C14 C13 1.9(5) . . . . ?
Er1 N4 C14 C13 178.6(3) . . . . ?
C10 N4 C14 C15 179.8(3) . . . . ?
Er1 N4 C14 C15 -3.5(4) . . . . ?
C12 C13 C14 N4 0.1(6) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C16 N5 C15 C14 -167.7(4) . . . . ?
Er1 N5 C15 C14 -2.6(5) . . . . ?
N4 C14 C15 N5 3.9(5) . . . . ?
C13 C14 C15 N5 -178.2(4) . . . . ?
C15 N5 C16 C17 110.0(4) . . . . ?
Er1 N5 C16 C17 -56.0(4) . . . . ?
C18 N6 C17 C16 139.9(3) . . . . ?
Er1 N6 C17 C16 -36.6(4) . . . . ?
N5 C16 C17 N6 56.7(4) . . . . ?
C17 N6 C18 C1 -172.3(3) . . . . ?
Er1 N6 C18 C1 4.0(4) . . . . ?
N1 C1 C18 N6 -2.8(5) . . . . ?
C2 C1 C18 N6 172.1(3) . . . . ?

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
C2 H2 S2 0.93 2.91 3.775(5) 155.2 2_656
C8 H8A S2 0.97 2.97 3.723(5) 135.3 2
C11 H11 S1 0.93 2.77 3.642(4) 155.8 2_565
C15 H15 S3 0.93 2.87 3.768(4) 162.3 2_666
C16 H16A S3 0.97 2.94 3.879(4) 162.9 2_666
C17 H17A S3 0.97 3.03 3.755(4) 132.8 1_655

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SCD18_141_P21c
_database_code_depnum_ccdc_archive 'CCDC 2017376'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   22.426(8)
_cell_length_b                   8.327(3)
_cell_length_c                   18.470(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.591(5)
_cell_angle_gamma                90
_cell_volume                     3269(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      18.35

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.797
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3743
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'sadabs, bruker'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24695
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6414
_reflns_number_gt                4233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.213
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.146

