# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
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data_invt
_database_code_depnum_ccdc_archive 'CCDC 1819816'
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_audit_creation_date 2018-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C12 H15 N3 S2'
_chemical_formula_sum 'C12 H15 N3 S2'
_chemical_formula_weight 265.39
_chemical_absolute_configuration ?
_chemical_melting_point ?
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'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_H-M_alt 'C 1 c 1'
_space_group_name_Hall 'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a 11.438(2)
_cell_length_b 11.940(2)
_cell_length_c 9.8740(19)
_cell_angle_alpha 90
_cell_angle_beta 107.370(2)
_cell_angle_gamma 90
_cell_volume 1287.0(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 4687
_cell_measurement_temperature 220(2)
_cell_measurement_theta_max 26.92
_cell_measurement_theta_min 3.41
_shelx_estimated_absorpt_T_max 0.966
_shelx_estimated_absorpt_T_min 0.947
_exptl_absorpt_coefficient_mu 0.395
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.370
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 560
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.137
_exptl_crystal_size_min 0.087
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0183
_diffrn_reflns_av_unetI/netI 0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 6623
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.948
_diffrn_reflns_theta_min 3.413
_diffrn_ambient_temperature 220.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.976
_reflns_Friedel_fraction_full 0.993
_reflns_Friedel_fraction_max 0.979
_reflns_number_gt 2716
_reflns_number_total 2763
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement ?
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 0.141
_refine_diff_density_min -0.128
_refine_diff_density_rms 0.029
_refine_ls_abs_structure_details
;
Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.04(2)
_refine_ls_extinction_coef 0.0202(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 156
_refine_ls_number_reflns 2763
_refine_ls_number_restraints 2
_refine_ls_R_factor_all 0.0208
_refine_ls_R_factor_gt 0.0203
_refine_ls_restrained_S_all 1.051
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.2095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0505
_refine_ls_wR_factor_ref 0.0509
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
C1(H1), C4(H4)
2.c Idealised Me refined as rotating group:
C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
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
S1 S 0.78559(5) 0.87248(4) 0.19861(5) 0.03380(14) Uani 1 1 d . . . . .
N1 N 0.87977(16) 0.73276(14) 0.4051(2) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.8859(2) 0.76711(18) 0.2826(2) 0.0371(5) Uani 1 1 d . . . . .
H1 H 0.942496 0.736133 0.240930 0.045 Uiso 1 1 calc R . . . .
S2 S 0.52876(4) 1.02050(4) 0.37842(5) 0.03299(14) Uani 1 1 d . . . . .
N2 N 0.74666(16) 0.78770(14) 0.55270(17) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.79020(17) 0.79325(16) 0.4371(2) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.65533(17) 0.86683(16) 0.5274(2) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.58073(17) 0.89703(16) 0.60616(17) 0.0339(4) Uani 1 1 d . . . . .
C4 C 0.5100(2) 0.97720(19) 0.5376(2) 0.0354(5) Uani 1 1 d . . . . .
H4 H 0.450823 1.010270 0.573541 0.042 Uiso 1 1 calc R . . . .
C5 C 0.64118(17) 0.92125(15) 0.3991(2) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.72834(17) 0.87339(15) 0.34069(19) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.7962(2) 0.72245(17) 0.6823(2) 0.0355(5) Uani 1 1 d . . . . .
H7A H 0.855261 0.667999 0.667358 0.043 Uiso 1 1 calc R . . . .
H7B H 0.729475 0.680654 0.702303 0.043 Uiso 1 1 calc R . . . .
C8 C 0.85906(19) 0.79502(19) 0.8101(2) 0.0353(5) Uani 1 1 d . . . . .
H8A H 0.799013 0.847855 0.826270 0.042 Uiso 1 1 calc R . . . .
H8B H 0.886511 0.746932 0.894118 0.042 Uiso 1 1 calc R . . . .
C9 C 0.9679(2) 0.86046(18) 0.7950(2) 0.0352(5) Uani 1 1 d . . . . .
H9A H 0.941700 0.905937 0.708565 0.042 Uiso 1 1 calc R . . . .
H9B H 1.030223 0.807743 0.784299 0.042 Uiso 1 1 calc R . . . .
C10 C 1.0246(2) 0.9365(2) 0.9205(2) 0.0383(5) Uani 1 1 d . . . . .
H10A H 1.053502 0.890585 1.006319 0.046 Uiso 1 1 calc R . . . .
H10B H 0.961414 0.987176 0.933369 0.046 Uiso 1 1 calc R . . . .
C11 C 1.1307(2) 1.0055(2) 0.9039(3) 0.0457(6) Uani 1 1 d . . . . .
H11A H 1.196423 0.954780 0.898088 0.055 Uiso 1 1 calc R . . . .
H11B H 1.103392 1.047037 0.814311 0.055 Uiso 1 1 calc R . . . .
C12 C 1.1817(3) 1.0875(2) 1.0236(3) 0.0559(7) Uani 1 1 d . . . . .
H12A H 1.246832 1.130810 1.004673 0.084 Uiso 1 1 calc GR . . . .
H12B H 1.213834 1.046837 1.111975 0.084 Uiso 1 1 calc GR . . . .
H12C H 1.117032 1.137532 1.031026 0.084 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0406(3) 0.0338(3) 0.0322(3) 0.0014(2) 0.0188(2) 0.0059(2)
N1 0.0336(9) 0.0320(9) 0.0399(9) -0.0007(7) 0.0125(7) 0.0068(7)
C1 0.0362(11) 0.0350(11) 0.0445(12) -0.0037(9) 0.0188(9) 0.0063(9)
S2 0.0367(3) 0.0381(3) 0.0255(2) 0.0032(2) 0.01129(18) 0.0143(2)
N2 0.0322(8) 0.0294(8) 0.0261(8) 0.0035(6) 0.0078(7) 0.0056(7)
C2 0.0287(9) 0.0266(9) 0.0293(10) -0.0017(7) 0.0083(8) 0.0013(7)
C3 0.0293(9) 0.0280(9) 0.0244(9) -0.0008(7) 0.0076(8) 0.0022(7)
N3 0.0367(9) 0.0415(10) 0.0257(8) 0.0006(7) 0.0125(7) 0.0055(8)
C4 0.0344(11) 0.0469(12) 0.0272(10) -0.0010(9) 0.0127(8) 0.0089(9)
C5 0.0291(9) 0.0262(9) 0.0243(9) -0.0001(7) 0.0074(8) 0.0039(7)
C6 0.0293(9) 0.0269(9) 0.0250(9) -0.0002(7) 0.0099(8) 0.0007(7)
C7 0.0401(11) 0.0304(9) 0.0328(11) 0.0076(9) 0.0061(8) 0.0027(9)
C8 0.0374(11) 0.0385(11) 0.0274(10) 0.0062(8) 0.0057(9) 0.0028(9)
C9 0.0347(10) 0.0351(10) 0.0349(11) 0.0018(9) 0.0090(8) 0.0040(9)
C10 0.0357(10) 0.0420(12) 0.0332(11) 0.0027(9) 0.0042(9) 0.0016(9)
C11 0.0398(13) 0.0476(13) 0.0496(14) -0.0044(11) 0.0131(11) -0.0029(10)
C12 0.0480(15) 0.0542(15) 0.0640(18) -0.0116(14) 0.0145(12) -0.0098(12)
_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
S1 C1 1.738(2) . ?
S1 C6 1.7163(19) . ?
N1 C1 1.299(3) . ?
N1 C2 1.365(2) . ?
C1 H1 0.9400 . ?
S2 C4 1.728(2) . ?
S2 C5 1.7155(18) . ?
N2 C2 1.377(3) . ?
N2 C3 1.375(2) . ?
N2 C7 1.461(3) . ?
C2 C6 1.386(3) . ?
C3 N3 1.364(3) . ?
C3 C5 1.389(3) . ?
N3 C4 1.305(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.413(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.523(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.515(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.516(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
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
C6 S1 C1 88.47(10) . . ?
C1 N1 C2 107.53(17) . . ?
S1 C1 H1 121.3 . . ?
N1 C1 S1 117.47(16) . . ?
N1 C1 H1 121.3 . . ?
C5 S2 C4 88.70(10) . . ?
C2 N2 C7 127.63(17) . . ?
C3 N2 C2 105.03(15) . . ?
C3 N2 C7 126.94(16) . . ?
N1 C2 N2 130.42(18) . . ?
N1 C2 C6 118.12(17) . . ?
N2 C2 C6 111.46(16) . . ?
N2 C3 C5 111.26(16) . . ?
N3 C3 N2 130.44(17) . . ?
N3 C3 C5 118.30(17) . . ?
C4 N3 C3 107.13(17) . . ?
S2 C4 H4 121.1 . . ?
N3 C4 S2 117.74(16) . . ?
N3 C4 H4 121.1 . . ?
C3 C5 S2 108.10(14) . . ?
C3 C5 C6 106.18(16) . . ?
C6 C5 S2 145.69(16) . . ?
C2 C6 S1 108.41(14) . . ?
C2 C6 C5 106.07(16) . . ?
C5 C6 S1 145.50(15) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.73(16) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.23(18) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 113.07(19) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.5(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.7(2) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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
N1 C2 C6 S1 0.5(2) . . . . ?
N1 C2 C6 C5 179.25(16) . . . . ?
C1 S1 C6 C2 -0.46(15) . . . . ?
C1 S1 C6 C5 -178.4(3) . . . . ?
C1 N1 C2 N2 178.7(2) . . . . ?
C1 N1 C2 C6 -0.2(2) . . . . ?
S2 C5 C6 S1 -4.7(5) . . . . ?
S2 C5 C6 C2 177.4(2) . . . . ?
N2 C2 C6 S1 -178.60(14) . . . . ?
N2 C2 C6 C5 0.2(2) . . . . ?
N2 C3 N3 C4 179.3(2) . . . . ?
N2 C3 C5 S2 -178.44(13) . . . . ?
N2 C3 C5 C6 0.1(2) . . . . ?
N2 C7 C8 C9 -61.2(2) . . . . ?
C2 N1 C1 S1 -0.2(2) . . . . ?
C2 N2 C3 N3 179.7(2) . . . . ?
C2 N2 C3 C5 0.0(2) . . . . ?
C2 N2 C7 C8 108.0(2) . . . . ?
C3 N2 C2 N1 -179.04(19) . . . . ?
C3 N2 C2 C6 -0.1(2) . . . . ?
C3 N2 C7 C8 -63.6(3) . . . . ?
C3 N3 C4 S2 -0.2(2) . . . . ?
C3 C5 C6 S1 177.8(2) . . . . ?
C3 C5 C6 C2 -0.2(2) . . . . ?
N3 C3 C5 S2 1.8(2) . . . . ?
N3 C3 C5 C6 -179.61(17) . . . . ?
C4 S2 C5 C3 -1.50(15) . . . . ?
C4 S2 C5 C6 -179.0(3) . . . . ?
C5 S2 C4 N3 1.09(19) . . . . ?
C5 C3 N3 C4 -1.1(3) . . . . ?
C6 S1 C1 N1 0.41(19) . . . . ?
C7 N2 C2 N1 7.9(3) . . . . ?
C7 N2 C2 C6 -173.21(18) . . . . ?
C7 N2 C3 N3 -7.2(3) . . . . ?
C7 N2 C3 C5 173.15(18) . . . . ?
C7 C8 C9 C10 177.03(17) . . . . ?
C8 C9 C10 C11 -177.87(19) . . . . ?
C9 C10 C11 C12 175.8(2) . . . . ?
_shelx_res_file
;
TITL cc in Cc
invt.res
created by SHELXL-2018/3 at 11:26:01 on 28-Aug-2018
CELL 0.71073 11.4381 11.94 9.874 90 107.37 90
ZERR 4 0.0023 0.0023 0.0019 0 0.002 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H N S
UNIT 48 60 12 8
L.S. 9
PLAN 20
SIZE 0.087 0.137 0.14
TEMP -53
BOND $h
HTAB
conf
fmap 2
acta
REM
REM
REM
WGHT 0.026100 0.209500
EXTI 0.020218
FVAR 0.21261
S1 4 0.785589 0.872480 0.198609 11.00000 0.04059 0.03377 =
0.03225 0.00142 0.01883 0.00593
N1 3 0.879765 0.732765 0.405140 11.00000 0.03364 0.03203 =
0.03985 -0.00072 0.01249 0.00678
C1 1 0.885919 0.767112 0.282578 11.00000 0.03617 0.03501 =
0.04451 -0.00366 0.01881 0.00627
AFIX 43
H1 2 0.942496 0.736133 0.240930 11.00000 -1.20000
AFIX 0
S2 4 0.528762 1.020505 0.378421 11.00000 0.03666 0.03809 =
0.02552 0.00318 0.01129 0.01431
N2 3 0.746663 0.787702 0.552699 11.00000 0.03221 0.02936 =
0.02612 0.00345 0.00777 0.00558
C2 1 0.790204 0.793249 0.437072 11.00000 0.02868 0.02655 =
0.02927 -0.00166 0.00831 0.00126
C3 1 0.655331 0.866835 0.527362 11.00000 0.02931 0.02805 =
0.02435 -0.00078 0.00760 0.00219
N3 3 0.580733 0.897028 0.606156 11.00000 0.03666 0.04149 =
0.02567 0.00057 0.01255 0.00548
C4 1 0.509992 0.977199 0.537572 11.00000 0.03437 0.04694 =
0.02719 -0.00098 0.01273 0.00891
AFIX 43
H4 2 0.450823 1.010270 0.573541 11.00000 -1.20000
AFIX 0
C5 1 0.641183 0.921245 0.399085 11.00000 0.02909 0.02622 =
0.02431 -0.00007 0.00741 0.00386
C6 1 0.728338 0.873395 0.340689 11.00000 0.02931 0.02686 =
0.02503 -0.00022 0.00990 0.00073
C7 1 0.796204 0.722448 0.682323 11.00000 0.04011 0.03040 =
0.03276 0.00762 0.00607 0.00271
AFIX 23
H7A 2 0.855261 0.667999 0.667358 11.00000 -1.20000
H7B 2 0.729475 0.680654 0.702303 11.00000 -1.20000
AFIX 0
C8 1 0.859062 0.795021 0.810140 11.00000 0.03744 0.03849 =
0.02742 0.00618 0.00572 0.00276
AFIX 23
H8A 2 0.799013 0.847855 0.826270 11.00000 -1.20000
H8B 2 0.886511 0.746932 0.894118 11.00000 -1.20000
AFIX 0
C9 1 0.967909 0.860462 0.795005 11.00000 0.03470 0.03505 =
0.03486 0.00179 0.00897 0.00404
AFIX 23
H9A 2 0.941700 0.905937 0.708565 11.00000 -1.20000
H9B 2 1.030223 0.807743 0.784299 11.00000 -1.20000
AFIX 0
C10 1 1.024624 0.936468 0.920484 11.00000 0.03574 0.04195 =
0.03323 0.00269 0.00424 0.00163
AFIX 23
H10A 2 1.053502 0.890585 1.006319 11.00000 -1.20000
H10B 2 0.961414 0.987176 0.933369 11.00000 -1.20000
AFIX 0
C11 1 1.130728 1.005512 0.903864 11.00000 0.03981 0.04760 =
0.04959 -0.00437 0.01305 -0.00290
AFIX 23
H11A 2 1.196423 0.954780 0.898088 11.00000 -1.20000
H11B 2 1.103392 1.047037 0.814311 11.00000 -1.20000
AFIX 0
C12 1 1.181670 1.087518 1.023611 11.00000 0.04796 0.05419 =
0.06402 -0.01165 0.01451 -0.00984
AFIX 137
H12A 2 1.246832 1.130810 1.004673 11.00000 -1.50000
H12B 2 1.213834 1.046837 1.111975 11.00000 -1.50000
H12C 2 1.117032 1.137532 1.031026 11.00000 -1.50000
AFIX 0
HKLF 4
REM cc in Cc
REM wR2 = 0.0509, GooF = S = 1.052, Restrained GooF = 1.051 for all data
REM R1 = 0.0203 for 2716 Fo > 4sig(Fo) and 0.0208 for all 2763 data
REM 156 parameters refined using 2 restraints
END
WGHT 0.0260 0.2099
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.141, deepest hole -0.128, 1-sigma level 0.029
Q1 1 0.7041 0.9229 0.3785 11.00000 0.05 0.14
Q2 1 0.6307 0.8778 0.4454 11.00000 0.05 0.14
Q3 1 0.7544 0.8273 0.3803 11.00000 0.05 0.14
Q4 1 0.7711 0.8513 0.4055 11.00000 0.05 0.13
Q5 1 0.8428 0.8263 0.2575 11.00000 0.05 0.13
Q6 1 0.7538 0.8934 0.2895 11.00000 0.05 0.12
Q7 1 0.7350 0.8777 0.2655 11.00000 0.05 0.12
Q8 1 0.6892 0.8146 0.5354 11.00000 0.05 0.12
Q9 1 0.6013 0.9684 0.3800 11.00000 0.05 0.11
Q10 1 0.8396 0.7825 0.4357 11.00000 0.05 0.10
Q11 1 0.4831 1.0756 0.3142 11.00000 0.05 0.10
Q12 1 0.9202 0.6598 0.4178 11.00000 0.05 0.10
Q13 1 0.9448 0.6902 0.4925 11.00000 0.05 0.10
Q14 1 0.5911 0.9053 0.7067 11.00000 0.05 0.10
Q15 1 0.6139 0.8740 0.5615 11.00000 0.05 0.10
Q16 1 0.5622 1.0869 0.4317 11.00000 0.05 0.09
Q17 1 1.0791 0.9716 0.9170 11.00000 0.05 0.09
Q18 1 1.1189 1.1019 0.8979 11.00000 0.05 0.09
Q19 1 0.5577 1.0267 0.4810 11.00000 0.05 0.09
Q20 1 0.8587 0.6636 0.3882 11.00000 0.05 0.09
;
_shelx_res_checksum 2581
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# 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_str0086lt100k
_database_code_depnum_ccdc_archive 'CCDC 1819817'
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_audit_creation_date 2018-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C12 H13 I2 N3 S2'
_chemical_formula_sum 'C12 H13 I2 N3 S2'
_chemical_formula_weight 517.17
_chemical_absolute_configuration ?
_chemical_melting_point ?
_chemical_oxdiff_formula C10H10N3S2I2
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'
I I -0.4742 1.8119 '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'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 8
_space_group_name_H-M_alt 'C 1 m 1'
_space_group_name_Hall 'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
_cell_length_a 16.8767(2)
_cell_length_b 33.8581(5)
_cell_length_c 4.41650(10)
_cell_angle_alpha 90
_cell_angle_beta 91.6500(10)
_cell_angle_gamma 90
_cell_volume 2522.60(7)
_cell_formula_units_Z 6
_cell_measurement_reflns_used 41565
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 31.1450
_cell_measurement_theta_min 2.1560
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 3.979
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.66919
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.12b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear light yellow'
_exptl_crystal_density_diffrn 2.043
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1464
_exptl_crystal_size_max 0.09
_exptl_crystal_size_mid 0.035
_exptl_crystal_size_min 0.015
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0237
_diffrn_reflns_av_unetI/netI 0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 43
_diffrn_reflns_limit_k_min -43
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -5
_diffrn_reflns_number 36525
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.100
_diffrn_reflns_theta_min 2.171
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -20.00 63.00 0.50 30.00 -- -5.49 39.00 10.61 166
2 \w 21.00 61.00 0.50 30.00 -- -5.49 33.00 45.33 80
3 \w 43.00 69.00 0.50 30.00 -- -5.49 33.00 142.30 52
4 \w -18.00 39.00 0.50 30.00 -- 4.56 -99.00 30.00 114
5 \w 18.00 43.00 0.50 30.00 -- 4.56-106.00 -58.00 50
6 \w -19.00 62.00 0.50 30.00 -- -5.49 19.00 -90.00 162
7 \w 39.00 65.00 0.50 30.00 -- -5.49 40.00-143.04 52
8 \w -20.00 21.00 0.50 30.00 -- -5.49 40.00-143.04 82
9 \w -19.00 54.00 0.50 30.00 -- -5.49 35.00 -47.98 146
10 \w -20.00 6.00 0.50 30.00 -- -5.49 33.00 45.33 52
11 \w -20.00 36.00 0.50 30.00 -- -5.49 33.00 142.30 112
12 \w -18.00 27.00 0.50 30.00 -- -5.49 -99.00 90.00 90
13 \w -18.00 29.00 0.50 30.00 -- -5.49 -99.00 -60.00 94
14 \w -18.00 23.00 0.50 30.00 -- -5.49 -99.00 -90.00 82
15 \w -13.00 29.00 0.50 30.00 -- -5.49 -99.00-180.00 84
16 \w -64.00 20.00 0.50 30.00 -- 4.56 -57.00-180.00 168
17 \w -70.00 19.00 0.50 30.00 -- 4.56 -33.00 81.66 178
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0006487000
_diffrn_orient_matrix_UB_12 0.0200686000
_diffrn_orient_matrix_UB_13 0.0459134000
_diffrn_orient_matrix_UB_21 -0.0368473000
_diffrn_orient_matrix_UB_22 -0.0031585000
_diffrn_orient_matrix_UB_23 0.0693936000
_diffrn_orient_matrix_UB_31 0.0202232000
_diffrn_orient_matrix_UB_32 -0.0051203000
_diffrn_orient_matrix_UB_33 0.1374312000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage 0.979
_reflns_Friedel_fraction_full 0.991
_reflns_Friedel_fraction_max 0.985
_reflns_number_gt 5610
_reflns_number_total 5624
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.888
_refine_diff_density_min -0.681
_refine_diff_density_rms 0.091
_refine_ls_abs_structure_details
;
Flack x determined using 2759 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack -0.027(10)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.055
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 260
_refine_ls_number_reflns 5624
_refine_ls_number_restraints 5
_refine_ls_R_factor_all 0.0187
_refine_ls_R_factor_gt 0.0187
_refine_ls_restrained_S_all 1.055
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+7.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0478
_refine_ls_wR_factor_ref 0.0479
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All C(H,H,H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
C9A-C10A \\sim C11A-C12A
with sigma of 0.005
C9A-C10A \\sim C11B-C12B
with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C11A)
Uanis(C7A) = Uanis(C11B)
Uanis(C8A) = Uanis(C12A)
Uanis(C8A) = Uanis(C12B)
Uanis(C9A) = Uanis(C10A)
4. Others
Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=
Sof(H12E)=Sof(H12F)=1-FVAR(1)
Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=
Sof(H12B)=Sof(H12C)=FVAR(1)
Fixed Sof: H4A(0.5) H4B(0.5) H5A(0.5) H5B(0.5) H6A(0.5) H6B(0.5) H7A(0.5)
H7B(0.5) H8A(0.5) H8B(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
5.a Secondary CH2 refined with riding coordinates:
C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C7A(H7AA,
H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C10A(H10C,H10D),
C11A(H11A,H11B), C11B(H11C,H11D)
5.b Idealised Me refined as rotating group:
C9(H9A,H9B,H9C), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
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
I1 I 0.29180(2) 0.34768(2) 0.40115(6) 0.01853(8) Uani 1 1 d . . . . .
S1 S 0.36439(8) 0.43676(4) 0.2586(3) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.2401(3) 0.42844(13) 0.5925(10) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.2178(4) 0.500000 0.6786(14) 0.0184(12) Uani 1 2 d S T P . .
C1 C 0.2931(3) 0.40877(15) 0.4422(12) 0.0191(10) Uani 1 1 d . . . . .
C2 C 0.2566(3) 0.46764(15) 0.5662(12) 0.0195(10) Uani 1 1 d . . . . .
C3 C 0.3201(3) 0.47909(15) 0.3922(12) 0.0199(10) Uani 1 1 d . . . . .
C4 C 0.1470(4) 0.500000 0.8571(17) 0.0195(14) Uani 1 2 d S T P . .
H4A H 0.147407 0.523162 0.986357 0.023 Uiso 0.5 1 calc R . . . .
H4B H 0.147407 0.476838 0.986357 0.023 Uiso 0.5 1 calc R . . . .
C5 C 0.0709(4) 0.500000 0.6573(16) 0.0199(14) Uani 1 2 d S T P . .
H5A H 0.070714 0.523151 0.527886 0.024 Uiso 0.5 1 calc R . . . .
H5B H 0.070714 0.476849 0.527885 0.024 Uiso 0.5 1 calc R . . . .
C6 C -0.0043(4) 0.500000 0.8428(16) 0.0206(14) Uani 1 2 d S T P . .
H6A H -0.004132 0.476850 0.972245 0.025 Uiso 0.5 1 calc R . . . .
H6B H -0.004132 0.523150 0.972245 0.025 Uiso 0.5 1 calc R . . . .
C7 C -0.0793(5) 0.500000 0.6466(18) 0.0287(17) Uani 1 2 d S T P . .
H7A H -0.079270 0.476868 0.517047 0.034 Uiso 0.5 1 calc R . . . .
H7B H -0.079270 0.523132 0.517048 0.034 Uiso 0.5 1 calc R . . . .
C8 C -0.1550(5) 0.500000 0.826(2) 0.0355(19) Uani 1 2 d S T P . .
H8A H -0.155346 0.523148 0.955722 0.043 Uiso 0.5 1 calc R . . . .
H8B H -0.155346 0.476852 0.955722 0.043 Uiso 0.5 1 calc R . . . .
C9 C -0.2301(6) 0.500000 0.624(3) 0.050(3) Uani 1 2 d S T P . .
H9A H -0.275647 0.496307 0.745972 0.075 Uiso 0.5 1 calc GR . . A -1
H9B H -0.227322 0.478918 0.478982 0.075 Uiso 0.5 1 calc GR . . A -1
H9C H -0.234526 0.524775 0.518780 0.075 Uiso 0.5 1 calc GR . . A -1
I1A I 0.13575(2) 0.27160(2) 0.74171(6) 0.01717(8) Uani 1 1 d . . . . .
I2A I 0.59934(2) 0.11200(2) -0.12567(6) 0.01917(8) Uani 1 1 d . . . . .
S1A S 0.24441(7) 0.19120(4) 0.6307(3) 0.0185(2) Uani 1 1 d . . . . .
S2A S 0.43355(8) 0.12430(4) 0.2587(3) 0.0201(2) Uani 1 1 d . . . . .
N1A N 0.2845(3) 0.25894(12) 0.3944(10) 0.0158(8) Uani 1 1 d . . . . .
N2A N 0.4028(2) 0.23445(12) 0.1344(9) 0.0138(8) Uani 1 1 d . . . . .
N3A N 0.4999(2) 0.18350(13) -0.0176(10) 0.0164(8) Uani 1 1 d . . . . .
C1A C 0.2318(3) 0.24171(15) 0.5640(11) 0.0183(9) Uani 1 1 d . . . . .
C2A C 0.3374(3) 0.23109(14) 0.3120(11) 0.0152(9) Uani 1 1 d . . . . .
C3A C 0.4345(3) 0.19702(15) 0.1252(11) 0.0158(9) Uani 1 1 d . . . . .
C4A C 0.5069(3) 0.14567(14) 0.0378(12) 0.0179(10) Uani 1 1 d . . . . .
C5A C 0.3902(3) 0.17059(14) 0.2910(12) 0.0167(9) Uani 1 1 d . . . . .
C6A C 0.3278(3) 0.19244(14) 0.4137(11) 0.0164(9) Uani 1 1 d . . . . .
C7A C 0.4291(3) 0.26955(14) -0.0295(11) 0.0171(8) Uani 1 1 d . . . . .
H7AA H 0.382822 0.284603 -0.095748 0.020 Uiso 1 1 calc R . . . .
H7AB H 0.456332 0.261168 -0.208875 0.020 Uiso 1 1 calc R . . . .
C8A C 0.4838(4) 0.29622(17) 0.1578(13) 0.0251(9) Uani 1 1 d . . . . .
H8AA H 0.530255 0.281399 0.224889 0.030 Uiso 1 1 calc R . . . .
H8AB H 0.456645 0.305112 0.336046 0.030 Uiso 1 1 calc R . . . .
C9A C 0.5095(4) 0.33199(17) -0.0257(12) 0.0275(9) Uani 1 1 d D . . . .
H9AA H 0.541808 0.323068 -0.190505 0.033 Uiso 1 1 calc R . . . .
H9AB H 0.462833 0.344751 -0.113656 0.033 Uiso 1 1 calc R . . . .
C10A C 0.5564(4) 0.36200(16) 0.1634(12) 0.0275(9) Uani 1 1 d D . . . .
H10A H 0.606402 0.350361 0.230178 0.033 Uiso 0.558(10) 1 calc R . . B 1
H10B H 0.526947 0.368572 0.342041 0.033 Uiso 0.558(10) 1 calc R . . B 1
H10C H 0.593894 0.348121 0.295490 0.033 Uiso 0.442(10) 1 calc R . . B 2
H10D H 0.520260 0.376358 0.290231 0.033 Uiso 0.442(10) 1 calc R . . B 2
C11A C 0.5729(6) 0.4005(3) -0.018(2) 0.0171(8) Uani 0.558(10) 1 d D . . B 1
H11A H 0.605761 0.394157 -0.187786 0.020 Uiso 0.558(10) 1 calc R . . B 1
H11B H 0.523031 0.410900 -0.098732 0.020 Uiso 0.558(10) 1 calc R . . B 1
C11B C 0.6012(8) 0.3914(3) -0.030(2) 0.0171(8) Uani 0.442(10) 1 d D . . B 2
H11C H 0.635540 0.376961 -0.163123 0.020 Uiso 0.442(10) 1 calc R . . B 2
H11D H 0.563480 0.406107 -0.155078 0.020 Uiso 0.442(10) 1 calc R . . B 2
C12A C 0.6139(7) 0.4322(3) 0.174(2) 0.0251(9) Uani 0.558(10) 1 d D . . B 1
H12A H 0.631575 0.453090 0.045615 0.038 Uiso 0.558(10) 1 calc GR . . B 1
H12B H 0.658717 0.420869 0.281472 0.038 Uiso 0.558(10) 1 calc GR . . B 1
H12C H 0.577457 0.442578 0.316734 0.038 Uiso 0.558(10) 1 calc GR . . B 1
C12B C 0.6511(8) 0.4203(4) 0.158(3) 0.0251(9) Uani 0.442(10) 1 d D . . B 2
H12D H 0.657923 0.444243 0.045807 0.038 Uiso 0.442(10) 1 calc GR . . B 2
H12E H 0.702000 0.408789 0.204851 0.038 Uiso 0.442(10) 1 calc GR . . B 2
H12F H 0.624820 0.426065 0.343142 0.038 Uiso 0.442(10) 1 calc GR . . B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01812(15) 0.01535(15) 0.02232(15) -0.00051(11) 0.00396(11) 0.00212(12)
S1 0.0194(6) 0.0183(6) 0.0310(7) -0.0009(5) 0.0113(5) 0.0012(5)
N1 0.017(2) 0.0170(19) 0.019(2) 0.0029(15) 0.0047(16) -0.0003(15)
N2 0.016(3) 0.017(3) 0.023(3) 0.000 0.007(2) 0.000
C1 0.018(2) 0.017(2) 0.022(2) -0.0018(19) 0.0034(19) 0.0000(19)
C2 0.016(2) 0.017(3) 0.026(3) 0.0001(19) 0.005(2) 0.0020(19)
C3 0.015(2) 0.018(3) 0.027(3) 0.001(2) 0.0078(19) 0.0022(18)
C4 0.021(3) 0.019(3) 0.019(3) 0.000 0.006(3) 0.000
C5 0.018(3) 0.026(4) 0.016(3) 0.000 0.009(3) 0.000
C6 0.013(3) 0.030(4) 0.020(3) 0.000 0.006(3) 0.000
C7 0.017(4) 0.045(5) 0.023(4) 0.000 0.004(3) 0.000
C8 0.020(4) 0.057(6) 0.030(4) 0.000 0.007(3) 0.000
C9 0.022(5) 0.088(9) 0.039(5) 0.000 -0.002(4) 0.000
I1A 0.01311(14) 0.01918(15) 0.01953(14) -0.00205(11) 0.00610(10) 0.00015(11)
I2A 0.01624(14) 0.01615(15) 0.02535(15) -0.00241(12) 0.00432(11) 0.00261(12)
S1A 0.0156(5) 0.0168(5) 0.0234(6) 0.0026(4) 0.0085(4) -0.0014(4)
S2A 0.0190(6) 0.0139(5) 0.0279(6) 0.0023(4) 0.0069(5) 0.0000(4)
N1A 0.0141(19) 0.0162(18) 0.0172(18) -0.0024(16) 0.0031(14) 0.0002(16)
N2A 0.0106(18) 0.0146(19) 0.0163(19) -0.0012(15) 0.0051(15) 0.0004(14)
N3A 0.0095(18) 0.021(2) 0.018(2) -0.0038(16) 0.0040(15) -0.0017(16)
C1A 0.017(2) 0.018(2) 0.020(2) -0.0013(18) 0.0038(18) 0.0014(19)
C2A 0.014(2) 0.016(2) 0.016(2) 0.0004(17) 0.0066(18) -0.0012(17)
C3A 0.015(2) 0.015(2) 0.017(2) -0.0014(17) 0.0027(18) -0.0021(18)
C4A 0.016(2) 0.013(2) 0.024(2) 0.0000(18) 0.0046(19) -0.0007(18)
C5A 0.016(2) 0.013(2) 0.022(2) -0.0028(18) 0.0059(18) 0.0002(17)
C6A 0.015(2) 0.017(2) 0.017(2) 0.0006(17) 0.0037(18) -0.0029(18)
C7A 0.016(2) 0.018(2) 0.0174(17) 0.0011(14) 0.0043(16) -0.0009(15)
C8A 0.028(2) 0.025(2) 0.023(2) 0.0000(17) 0.0028(18) -0.0051(18)
C9A 0.038(2) 0.025(2) 0.0197(17) 0.0026(15) 0.0006(16) -0.0175(17)
C10A 0.038(2) 0.025(2) 0.0197(17) 0.0026(15) 0.0006(16) -0.0175(17)
C11A 0.016(2) 0.018(2) 0.0174(17) 0.0011(14) 0.0043(16) -0.0009(15)
C11B 0.016(2) 0.018(2) 0.0174(17) 0.0011(14) 0.0043(16) -0.0009(15)
C12A 0.028(2) 0.025(2) 0.023(2) 0.0000(17) 0.0028(18) -0.0051(18)
C12B 0.028(2) 0.025(2) 0.023(2) 0.0000(17) 0.0028(18) -0.0051(18)
_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
I1 C1 2.076(5) . ?
S1 C1 1.750(5) . ?
S1 C3 1.728(5) . ?
N1 C1 1.310(7) . ?
N1 C2 1.361(7) . ?
N2 C2 1.376(6) . ?
N2 C2 1.376(6) 2_565 ?
N2 C4 1.449(9) . ?
C2 C3 1.392(7) . ?
C3 C3 1.416(10) 2_565 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.538(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.531(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.513(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
I1A C1A 2.084(5) . ?
I2A C4A 2.078(5) . ?
S1A C1A 1.747(5) . ?
S1A C6A 1.725(5) . ?
S2A C4A 1.754(5) . ?
S2A C5A 1.737(5) . ?
N1A C1A 1.315(7) . ?
N1A C2A 1.356(6) . ?
N2A C2A 1.377(6) . ?
N2A C3A 1.376(6) . ?
N2A C7A 1.467(6) . ?
N3A C3A 1.365(7) . ?
N3A C4A 1.309(7) . ?
C2A C6A 1.394(7) . ?
C3A C5A 1.388(7) . ?
C5A C6A 1.409(7) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.520(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.527(7) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.522(6) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.560(10) . ?
C10A C11B 1.526(12) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.522(7) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.521(8) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
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
C3 S1 C1 88.9(2) . . ?
C1 N1 C2 108.0(4) . . ?
C2 N2 C2 105.5(6) . 2_565 ?
C2 N2 C4 127.1(3) . . ?
C2 N2 C4 127.1(3) 2_565 . ?
S1 C1 I1 120.3(3) . . ?
N1 C1 I1 123.0(4) . . ?
N1 C1 S1 116.6(4) . . ?
N1 C2 N2 130.2(5) . . ?
N1 C2 C3 118.7(5) . . ?
N2 C2 C3 111.1(5) . . ?
C2 C3 S1 107.8(4) . . ?
C2 C3 C3 106.2(3) . 2_565 ?
C3 C3 S1 146.03(17) 2_565 . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.1(6) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.7(6) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.7(6) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.7(7) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C7 C8 C9 112.8(7) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6A S1A C1A 88.8(2) . . ?
C5A S2A C4A 88.8(2) . . ?
C1A N1A C2A 107.8(4) . . ?
C2A N2A C7A 127.3(4) . . ?
C3A N2A C2A 105.0(4) . . ?
C3A N2A C7A 127.5(4) . . ?
C4A N3A C3A 108.2(4) . . ?
S1A C1A I1A 120.3(3) . . ?
N1A C1A I1A 123.0(4) . . ?
N1A C1A S1A 116.7(4) . . ?
N1A C2A N2A 129.8(4) . . ?
N1A C2A C6A 118.8(4) . . ?
N2A C2A C6A 111.3(4) . . ?
N2A C3A C5A 111.3(4) . . ?
N3A C3A N2A 129.9(4) . . ?
N3A C3A C5A 118.8(4) . . ?
S2A C4A I2A 121.1(3) . . ?
N3A C4A I2A 122.4(4) . . ?
N3A C4A S2A 116.5(4) . . ?
C3A C5A S2A 107.7(3) . . ?
C3A C5A C6A 106.5(4) . . ?
C6A C5A S2A 145.8(4) . . ?
C2A C6A S1A 107.8(4) . . ?
C2A C6A C5A 105.9(4) . . ?
C5A C6A S1A 146.3(4) . . ?
N2A C7A H7AA 108.9 . . ?
N2A C7A H7AB 108.9 . . ?
N2A C7A C8A 113.6(4) . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
C7A C8A H8AA 109.4 . . ?
C7A C8A H8AB 109.4 . . ?
C7A C8A C9A 111.1(4) . . ?
H8AA C8A H8AB 108.0 . . ?
C9A C8A H8AA 109.4 . . ?
C9A C8A H8AB 109.4 . . ?
C8A C9A H9AA 109.0 . . ?
C8A C9A H9AB 109.0 . . ?
H9AA C9A H9AB 107.8 . . ?
C10A C9A C8A 112.9(4) . . ?
C10A C9A H9AA 109.0 . . ?
C10A C9A H9AB 109.0 . . ?
C9A C10A H10A 109.2 . . ?
C9A C10A H10B 109.2 . . ?
C9A C10A H10C 109.0 . . ?
C9A C10A H10D 109.0 . . ?
C9A C10A C11A 112.0(5) . . ?
C9A C10A C11B 112.8(5) . . ?
H10A C10A H10B 107.9 . . ?
H10C C10A H10D 107.8 . . ?
C11A C10A H10A 109.2 . . ?
C11A C10A H10B 109.2 . . ?
C11B C10A H10C 109.0 . . ?
C11B C10A H10D 109.0 . . ?
C10A C11A H11A 109.0 . . ?
C10A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C12A C11A C10A 112.8(7) . . ?
C12A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C10A C11B H11C 109.0 . . ?
C10A C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C12B C11B C10A 112.9(9) . . ?
C12B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.007 0.000 -0.508 43.6 6.0 '1 water'
2 0.297 0.095 0.727 19.1 0.0 ?
3 0.297 0.905 0.727 19.1 0.0 ?
4 0.507 0.500 -0.424 43.6 6.0 '1 water'
5 0.797 0.405 0.727 19.1 0.0 ?
6 0.797 0.595 0.727 19.1 0.0 ?
_shelx_res_file
;
TITL str0086lt100k_a.res in Cm
str0086lt100k.res
created by SHELXL-2018/3 at 08:32:13 on 11-Sep-2018
REM Old TITL str0086lt100k in Cm
REM SHELXT solution in Cm: R1 0.061, Rweak 0.035, Alpha 0.004
REM 0.000 for 0 systematic absences, Orientation as input
REM Flack x = -0.008 ( 0.009 ) from 2586 Parsons' quotients
REM Formula found by SHELXT: C31 N9 S6 I6
CELL 0.71073 16.8767 33.8581 4.4165 90 91.65 90
ZERR 6 0.0002 0.0005 0.0001 0 0.001 0
LATT -7
SYMM +X,-Y,+Z
SFAC C H I N S
UNIT 72 78 12 18 12
SADI 0.005 C9A C10A C11A C12A
SADI 0.005 C9A C10A C11B C12B
EADP C7A C11A
EADP C7A C11B
EADP C8A C12A
EADP C8A C12B
EADP C9A C10A
L.S. 9
PLAN 20
BOND $H
list 4
fmap 2
acta
ABIN
SHEL 100 0.78
REM
REM
REM
WGHT 0.029500 7.382200
FVAR 0.10402 0.55820
I1 3 0.291801 0.347682 0.401149 11.00000 0.01812 0.01535 =
0.02232 -0.00051 0.00396 0.00212
S1 5 0.364387 0.436758 0.258554 11.00000 0.01941 0.01833 =
0.03103 -0.00090 0.01133 0.00115
N1 4 0.240141 0.428444 0.592518 11.00000 0.01743 0.01696 =
0.01919 0.00290 0.00468 -0.00027
N2 4 0.217780 0.500000 0.678630 10.50000 0.01569 0.01693 =
0.02286 0.00000 0.00723 0.00000
C1 1 0.293066 0.408773 0.442231 11.00000 0.01817 0.01747 =
0.02193 -0.00177 0.00344 -0.00005
C2 1 0.256559 0.467641 0.566232 11.00000 0.01580 0.01668 =
0.02614 0.00013 0.00485 0.00196
C3 1 0.320103 0.479095 0.392231 11.00000 0.01470 0.01780 =
0.02746 0.00121 0.00779 0.00218
C4 1 0.147045 0.500000 0.857068 10.50000 0.02071 0.01898 =
0.01915 0.00000 0.00607 0.00000
AFIX 23
H4A 2 0.147407 0.523162 0.986357 10.50000 -1.20000
H4B 2 0.147407 0.476838 0.986357 10.50000 -1.20000
AFIX 0
C5 1 0.070905 0.500000 0.657278 10.50000 0.01751 0.02644 =
0.01620 0.00000 0.00902 0.00000
AFIX 23
H5A 2 0.070714 0.523151 0.527886 10.50000 -1.20000
H5B 2 0.070714 0.476849 0.527885 10.50000 -1.20000
AFIX 0
C6 1 -0.004345 0.500000 0.842835 10.50000 0.01259 0.02995 =
0.01952 0.00000 0.00553 0.00000
AFIX 23
H6A 2 -0.004132 0.476850 0.972245 10.50000 -1.20000
H6B 2 -0.004132 0.523150 0.972245 10.50000 -1.20000
AFIX 0
C7 1 -0.079338 0.500000 0.646617 10.50000 0.01733 0.04547 =
0.02348 0.00000 0.00421 0.00000
AFIX 23
H7A 2 -0.079270 0.476868 0.517047 10.50000 -1.20000
H7B 2 -0.079270 0.523132 0.517048 10.50000 -1.20000
AFIX 0
C8 1 -0.155025 0.500000 0.826356 10.50000 0.01987 0.05724 =
0.02962 0.00000 0.00719 0.00000
AFIX 23
H8A 2 -0.155346 0.523148 0.955722 10.50000 -1.20000
H8B 2 -0.155346 0.476852 0.955722 10.50000 -1.20000
AFIX 0
C9 1 -0.230130 0.500000 0.623627 10.50000 0.02240 0.08834 =
0.03879 0.00000 -0.00223 0.00000
PART -1
AFIX 137
H9A 2 -0.275647 0.496307 0.745972 10.50000 -1.50000
H9B 2 -0.227322 0.478918 0.478982 10.50000 -1.50000
H9C 2 -0.234526 0.524775 0.518780 10.50000 -1.50000
AFIX 0
PART 0
I1A 3 0.135749 0.271602 0.741710 11.00000 0.01311 0.01918 =
0.01953 -0.00205 0.00610 0.00015
I2A 3 0.599341 0.112003 -0.125669 11.00000 0.01624 0.01615 =
0.02535 -0.00241 0.00432 0.00261
S1A 5 0.244408 0.191196 0.630726 11.00000 0.01562 0.01681 =
0.02338 0.00260 0.00847 -0.00143
S2A 5 0.433548 0.124299 0.258666 11.00000 0.01901 0.01387 =
0.02791 0.00229 0.00695 -0.00001
N1A 4 0.284478 0.258936 0.394419 11.00000 0.01408 0.01625 =
0.01720 -0.00240 0.00314 0.00023
N2A 4 0.402835 0.234450 0.134440 11.00000 0.01061 0.01464 =
0.01629 -0.00122 0.00513 0.00040
N3A 4 0.499865 0.183501 -0.017643 11.00000 0.00952 0.02149 =
0.01848 -0.00383 0.00401 -0.00170
C1A 1 0.231797 0.241705 0.564046 11.00000 0.01710 0.01796 =
0.02014 -0.00133 0.00375 0.00135
C2A 1 0.337400 0.231087 0.312008 11.00000 0.01436 0.01584 =
0.01568 0.00042 0.00657 -0.00121
C3A 1 0.434498 0.197024 0.125168 11.00000 0.01513 0.01538 =
0.01696 -0.00144 0.00267 -0.00208
C4A 1 0.506878 0.145666 0.037753 11.00000 0.01614 0.01342 =
0.02425 0.00004 0.00457 -0.00068
C5A 1 0.390222 0.170587 0.291027 11.00000 0.01576 0.01277 =
0.02184 -0.00278 0.00591 0.00023
C6A 1 0.327751 0.192443 0.413680 11.00000 0.01511 0.01705 =
0.01738 0.00061 0.00372 -0.00286
C7A 1 0.429054 0.269551 -0.029528 11.00000 0.01633 0.01762 =
0.01743 0.00110 0.00429 -0.00092
AFIX 23
H7AA 2 0.382822 0.284603 -0.095748 11.00000 -1.20000
H7AB 2 0.456332 0.261168 -0.208875 11.00000 -1.20000
AFIX 0
C8A 1 0.483791 0.296215 0.157830 11.00000 0.02839 0.02462 =
0.02255 -0.00005 0.00283 -0.00511
AFIX 23
H8AA 2 0.530255 0.281399 0.224889 11.00000 -1.20000
H8AB 2 0.456645 0.305112 0.336046 11.00000 -1.20000
AFIX 0
C9A 1 0.509525 0.331992 -0.025678 11.00000 0.03842 0.02453 =
0.01968 0.00256 0.00059 -0.01746
AFIX 23
H9AA 2 0.541808 0.323068 -0.190505 11.00000 -1.20000
H9AB 2 0.462833 0.344751 -0.113656 11.00000 -1.20000
AFIX 0
C10A 1 0.556372 0.362005 0.163427 11.00000 0.03842 0.02453 =
0.01968 0.00256 0.00059 -0.01746
PART 1
AFIX 23
H10A 2 0.606402 0.350361 0.230178 21.00000 -1.20000
H10B 2 0.526947 0.368572 0.342041 21.00000 -1.20000
AFIX 23
PART 0
PART 2
H10C 2 0.593894 0.348121 0.295490 -21.00000 -1.20000
H10D 2 0.520260 0.376358 0.290231 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C11A 1 0.572871 0.400521 -0.017986 21.00000 0.01633 0.01762 =
0.01743 0.00110 0.00429 -0.00092
AFIX 23
H11A 2 0.605761 0.394157 -0.187786 21.00000 -1.20000
H11B 2 0.523031 0.410900 -0.098732 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C11B 1 0.601248 0.391395 -0.029652 -21.00000 0.01633 0.01762 =
0.01743 0.00110 0.00429 -0.00092
AFIX 23
H11C 2 0.635540 0.376961 -0.163123 -21.00000 -1.20000
H11D 2 0.563480 0.406107 -0.155078 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C12A 1 0.613947 0.432188 0.174202 21.00000 0.02839 0.02462 =
0.02255 -0.00005 0.00283 -0.00511
AFIX 137
H12A 2 0.631575 0.453090 0.045615 21.00000 -1.50000
H12B 2 0.658717 0.420869 0.281472 21.00000 -1.50000
H12C 2 0.577457 0.442578 0.316734 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C12B 1 0.651095 0.420288 0.158380 -21.00000 0.02839 0.02462 =
0.02255 -0.00005 0.00283 -0.00511
AFIX 137
H12D 2 0.657923 0.444243 0.045807 -21.00000 -1.50000
H12E 2 0.702000 0.408789 0.204851 -21.00000 -1.50000
H12F 2 0.624820 0.426065 0.343142 -21.00000 -1.50000
AFIX 0
HKLF 4
REM str0086lt100k_a.res in Cm
REM wR2 = 0.0479, GooF = S = 1.055, Restrained GooF = 1.055 for all data
REM R1 = 0.0187 for 5610 Fo > 4sig(Fo) and 0.0187 for all 5624 data
REM 260 parameters refined using 5 restraints
END
WGHT 0.0295 7.3825
REM Highest difference peak 0.888, deepest hole -0.681, 1-sigma level 0.091
Q1 1 0.5616 0.1105 -0.2767 11.00000 0.05 0.89
Q2 1 0.5864 0.0909 -0.0322 11.00000 0.05 0.86
Q3 1 0.3289 0.3502 0.5712 11.00000 0.05 0.81
Q4 1 0.6370 0.1118 0.0434 11.00000 0.05 0.80
Q5 1 0.1308 0.2928 0.7018 11.00000 0.05 0.77
Q6 1 0.0985 0.2729 0.5820 11.00000 0.05 0.77
Q7 1 0.1723 0.2722 0.8809 11.00000 0.05 0.73
Q8 1 0.2000 0.2736 1.0604 11.00000 0.05 0.67
Q9 1 0.2576 0.3498 0.2305 11.00000 0.05 0.65
Q10 1 0.6836 0.4069 0.1175 11.00000 0.05 0.65
Q11 1 0.0772 0.2759 0.4260 11.00000 0.05 0.61
Q12 1 0.5367 0.1121 -0.4114 11.00000 0.05 0.59
Q13 1 0.2287 0.3503 0.0838 11.00000 0.05 0.57
Q14 1 0.3542 0.3494 0.7156 11.00000 0.05 0.56
Q15 1 0.3955 0.4398 0.4336 11.00000 0.05 0.51
Q16 1 0.3059 0.3716 0.4714 11.00000 0.05 0.48
Q17 1 0.5792 0.4407 0.1624 11.00000 0.05 0.48
Q18 1 0.5904 0.3497 0.1547 11.00000 0.05 0.48
Q19 1 0.2794 0.3714 0.2954 11.00000 0.05 0.46
Q20 1 0.1412 0.2530 0.6772 11.00000 0.05 0.46
;
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14 2 0 -0.9807 0.6197
14 2 1 0.9696 0.1255
14 2 2 0.1105 -0.1322
14 2 3 -0.7892 0.7908
14 4 0 -1.0418 0.6876
14 4 1 1.0770 0.2427
14 4 2 0.1346 -0.1407
14 4 3 -0.7096 0.8574
14 4 4 -0.2998 -0.3173
14 6 0 -1.1265 0.7495
14 6 1 1.1910 0.4077
14 6 2 0.1690 -0.1377
14 6 3 -0.6007 0.9447
14 6 4 -0.1835 -0.4587
14 8 0 -1.2123 0.7507
14 8 1 1.2420 0.5810
14 8 2 0.2039 -0.1095
14 8 3 -0.4929 1.0252
14 8 4 -0.0622 -0.5990
14 10 0 -1.2747 0.6515
14 10 1 1.1762 0.7209
14 10 2 0.2286 -0.0520
14 10 3 -0.4178 1.0719
14 10 4 0.0378 -0.6988
14 12 0 -1.2928 0.4451
14 12 1 0.9768 0.7935
14 12 2 0.2329 0.0244
14 12 3 -0.4001 1.0662
14 14 0 -1.2551 0.1639
14 14 1 0.6709 0.7811
14 14 2 0.2100 0.0975
14 14 3 -0.4488 1.0029
14 16 0 -1.1629 -0.1304
14 16 1 0.3195 0.6869
14 16 2 0.1580 0.1422
14 16 3 -0.5530 0.8913
14 18 0 -1.0307 -0.3666
14 18 1 -0.0040 0.5340
14 18 2 0.0800 0.1422
14 18 3 -0.6828 0.7525
14 20 0 -0.8821 -0.4875
14 20 1 -0.2396 0.3590
14 20 2 -0.0162 0.0978
14 20 3 -0.7967 0.6132
14 22 0 -0.7437 -0.4677
14 22 1 -0.3578 0.2016
14 22 2 -0.1200 0.0267
14 22 3 -0.8544 0.4977
14 24 0 -0.6363 -0.3202
14 24 1 -0.3652 0.0938
14 24 2 -0.2197 -0.0427
14 26 0 -0.5696 -0.0892
14 26 1 -0.2962 0.0514
14 26 2 -0.3043 -0.0836
14 28 0 -0.5391 0.1654
14 28 1 -0.1960 0.0705
14 28 2 -0.3653 -0.0823
14 30 0 -0.5283 0.3873
14 30 1 -0.1034 0.1305
14 32 0 -0.5155 0.5381
15 -29 -1 0.3649 -0.2062
15 -27 -2 0.0808 0.5558
15 -27 -1 0.5026 -0.3159
15 -25 -2 0.0956 0.7777
15 -25 -1 0.6313 -0.4144
15 -23 -2 0.0986 0.9968
15 -23 -1 0.7207 -0.4936
15 -21 -3 -0.5108 -0.2212
15 -21 -2 0.1006 1.1993
15 -21 -1 0.7414 -0.5449
15 -19 -3 -0.5235 -0.1349
15 -19 -2 0.1092 1.3721
15 -19 -1 0.6722 -0.5586
15 -17 -3 -0.5236 0.0271
15 -17 -2 0.1239 1.5043
15 -17 -1 0.5061 -0.5251
15 -15 -3 -0.5132 0.2372
15 -15 -2 0.1346 1.5877
15 -15 -1 0.2522 -0.4380
15 -13 -3 -0.4942 0.4548
15 -13 -2 0.1264 1.6189
15 -13 -1 -0.0654 -0.2966
15 -11 -3 -0.4682 0.6389
15 -11 -2 0.0856 1.6004
15 -11 -1 -0.4134 -0.1084
15 -9 -4 -0.4763 0.2070
15 -9 -3 -0.4374 0.7616
15 -9 -2 0.0075 1.5415
15 -9 -1 -0.7560 0.1097
15 -7 -4 -0.1967 0.4533
15 -7 -3 -0.4048 0.8160
15 -7 -2 -0.1001 1.4578
15 -7 -1 -1.0614 0.3337
15 -5 -4 0.0917 0.6657
15 -5 -3 -0.3745 0.8165
15 -5 -2 -0.2173 1.3690
15 -5 -1 -1.3057 0.5359
15 -3 -4 0.3283 0.8214
15 -3 -3 -0.3512 0.7912
15 -3 -2 -0.3174 1.2956
15 -3 -1 -1.4740 0.6890
15 -1 -4 0.4609 0.9033
15 -1 -3 -0.3392 0.7696
15 -1 -2 -0.3755 1.2544
15 -1 -1 -1.5592 0.7718
15 1 0 -0.5642 0.5015
15 1 1 0.6724 0.6223
15 1 2 0.1612 -0.1473
15 1 3 -1.0206 0.5525
15 3 0 -0.6190 0.5202
15 3 1 0.7333 0.6760
15 3 2 0.1546 -0.1536
15 3 3 -0.9686 0.6189
15 5 0 -0.7158 0.5337
15 5 1 0.8204 0.7673
15 5 2 0.1431 -0.1564
15 5 3 -0.8778 0.7327
15 7 0 -0.8306 0.5037
15 7 1 0.8786 0.8655
15 7 2 0.1257 -0.1428
15 7 3 -0.7710 0.8620
15 9 0 -0.9338 0.3967
15 9 1 0.8547 0.9337
15 9 2 0.1001 -0.1048
15 9 3 -0.6755 0.9708
15 11 0 -0.9972 0.1999
15 11 1 0.7188 0.9386
15 11 2 0.0634 -0.0447
15 11 3 -0.6158 1.0286
15 13 0 -1.0011 -0.0683
15 13 1 0.4774 0.8599
15 13 2 0.0133 0.0228
15 13 3 -0.6071 1.0181
15 15 0 -0.9405 -0.3609
15 15 1 0.1717 0.6976
15 15 2 -0.0503 0.0764
15 15 3 -0.6488 0.9393
15 17 0 -0.8269 -0.6155
15 17 1 -0.1363 0.4732
15 17 2 -0.1239 0.0967
15 17 3 -0.7240 0.8076
15 19 0 -0.6858 -0.7733
15 19 1 -0.3850 0.2259
15 19 2 -0.2002 0.0749
15 19 3 -0.8028 0.6492
15 21 0 -0.5499 -0.7978
15 21 1 -0.5324 0.0029
15 21 2 -0.2692 0.0176
15 23 0 -0.4487 -0.6854
15 23 1 -0.5673 -0.1539
15 23 2 -0.3206 -0.0559
15 25 0 -0.3999 -0.4658
15 25 1 -0.5087 -0.2191
15 25 2 -0.3463 -0.1215
15 27 0 -0.4031 -0.1912
15 27 1 -0.3947 -0.1910
15 29 0 -0.4407 0.0792
15 29 1 -0.2675 -0.0917
15 31 0 -0.4840 0.2956
16 -28 -1 0.5837 -0.1970
16 -26 -1 0.7172 -0.2127
16 -24 -2 -0.3040 0.6621
16 -24 -1 0.8155 -0.2200
16 -22 -2 -0.3717 0.8319
16 -22 -1 0.8521 -0.2202
16 -20 -2 -0.4083 0.9897
16 -20 -1 0.8077 -0.2105
16 -18 -3 -0.4398 -0.2147
16 -18 -2 -0.4038 1.1306
16 -18 -1 0.6747 -0.1833
16 -16 -3 -0.4580 -0.0207
16 -16 -2 -0.3612 1.2506
16 -16 -1 0.4590 -0.1285
16 -14 -3 -0.4733 0.2187
16 -14 -2 -0.2946 1.3465
16 -14 -1 0.1789 -0.0373
16 -12 -3 -0.4874 0.4629
16 -12 -2 -0.2246 1.4157
16 -12 -1 -0.1384 0.0936
16 -10 -3 -0.5003 0.6746
16 -10 -2 -0.1701 1.4578
16 -10 -1 -0.4625 0.2587
16 -8 -3 -0.5117 0.8304
16 -8 -2 -0.1423 1.4755
16 -8 -1 -0.7641 0.4433
16 -6 -3 -0.5207 0.9256
16 -6 -2 -0.1411 1.4749
16 -6 -1 -1.0194 0.6256
16 -4 -3 -0.5273 0.9714
16 -4 -2 -0.1569 1.4646
16 -4 -1 -1.2114 0.7803
16 -2 -3 -0.5315 0.9874
16 -2 -2 -0.1753 1.4539
16 -2 -1 -1.3298 0.8844
16 0 -3 -0.5335 0.9909
16 0 -2 -0.1838 1.4495
16 0 -1 -1.3696 0.9215
16 0 0 -0.0824 0.3941
16 0 1 0.4331 0.9513
16 0 2 0.1464 -0.1305
16 0 3 -1.0707 0.2362
16 2 0 -0.1139 0.3975
16 2 1 0.4587 0.9669
16 2 2 0.1328 -0.1341
16 2 3 -1.0473 0.2792
16 4 0 -0.2017 0.3989
16 4 1 0.5216 1.0085
16 4 2 0.0969 -0.1407
16 4 3 -0.9846 0.3969
16 6 0 -0.3245 0.3737
16 6 1 0.5837 1.0541
16 6 2 0.0432 -0.1411
16 6 3 -0.8977 0.5586
16 8 0 -0.4515 0.2938
16 8 1 0.5982 1.0731
16 8 2 -0.0228 -0.1260
16 8 3 -0.8075 0.7231
16 10 0 -0.5504 0.1424
16 10 1 0.5295 1.0344
16 10 2 -0.0965 -0.0924
16 10 3 -0.7358 0.8498
16 12 0 -0.5951 -0.0757
16 12 1 0.3672 0.9161
16 12 2 -0.1738 -0.0469
16 12 3 -0.6985 0.9090
16 14 0 -0.5738 -0.3308
16 14 1 0.1318 0.7142
16 14 2 -0.2513 -0.0039
16 14 3 -0.7007 0.8886
16 16 0 -0.4930 -0.5743
16 16 1 -0.1320 0.4460
16 16 2 -0.3243 0.0200
16 16 3 -0.7345 0.7952
16 18 0 -0.3765 -0.7532
16 18 1 -0.3702 0.1492
16 18 2 -0.3861 0.0133
16 20 0 -0.2593 -0.8255
16 20 1 -0.5367 -0.1265
16 20 2 -0.4279 -0.0250
16 22 0 -0.1768 -0.7736
16 22 1 -0.6074 -0.3321
16 22 2 -0.4412 -0.0845
16 24 0 -0.1537 -0.6095
16 24 1 -0.5850 -0.4330
16 24 2 -0.4203 -0.1469
16 26 0 -0.1951 -0.3710
16 26 1 -0.4950 -0.4194
16 28 0 -0.2851 -0.1103
17 -25 -1 0.6937 -0.0155
17 -23 -1 0.7156 0.0433
17 -21 -2 -0.7111 0.4762
17 -21 -1 0.6694 0.0921
17 -19 -2 -0.7500 0.5797
17 -19 -1 0.5511 0.1308
17 -17 -2 -0.7217 0.6906
17 -17 -1 0.3684 0.1667
17 -15 -3 -0.3994 -0.0118
17 -15 -2 -0.6322 0.8112
17 -15 -1 0.1384 0.2112
17 -13 -3 -0.4542 0.2339
17 -13 -2 -0.5000 0.9397
17 -13 -1 -0.1163 0.2755
17 -11 -3 -0.5178 0.4816
17 -11 -2 -0.3499 1.0704
17 -11 -1 -0.3721 0.3653
17 -9 -3 -0.5862 0.6998
17 -9 -2 -0.2059 1.1950
17 -9 -1 -0.6081 0.4781
17 -7 -3 -0.6532 0.8691
17 -7 -2 -0.0856 1.3045
17 -7 -1 -0.8089 0.6027
17 -5 -3 -0.7116 0.9848
17 -5 -2 0.0024 1.3918
17 -5 -1 -0.9643 0.7217
17 -3 -3 -0.7550 1.0529
17 -3 -2 0.0575 1.4519
17 -3 -1 -1.0694 0.8156
17 -1 -3 -0.7784 1.0838
17 -1 -2 0.0829 1.4823
17 -1 -1 -1.1220 0.8677
17 1 0 0.2949 0.2767
17 1 1 0.2372 1.1196
17 1 2 0.0574 -0.1134
17 1 3 -0.9467 -0.0331
17 3 0 0.2296 0.2858
17 3 1 0.2791 1.1382
17 3 2 0.0245 -0.1199
17 3 3 -0.9123 0.0588
17 5 0 0.1143 0.2893
17 5 1 0.3413 1.1623
17 5 2 -0.0349 -0.1280
17 5 3 -0.8531 0.2196
17 7 0 -0.0221 0.2641
17 7 1 0.3876 1.1665
17 7 2 -0.1122 -0.1303
17 7 3 -0.7839 0.4096
17 9 0 -0.1457 0.1890
17 9 1 0.3819 1.1213
17 9 2 -0.1982 -0.1217
17 9 3 -0.7216 0.5835
17 11 0 -0.2254 0.0561
17 11 1 0.3031 1.0026
17 11 2 -0.2848 -0.1027
17 11 3 -0.6804 0.7027
17 13 0 -0.2425 -0.1233
17 13 1 0.1529 0.8002
17 13 2 -0.3655 -0.0803
17 15 0 -0.1966 -0.3187
17 15 1 -0.0432 0.5245
17 15 2 -0.4348 -0.0654
17 17 0 -0.1068 -0.4888
17 17 1 -0.2450 0.2074
17 17 2 -0.4865 -0.0675
17 19 0 -0.0068 -0.5929
17 19 1 -0.4103 -0.1033
17 19 2 -0.5135 -0.0905
17 21 0 0.0648 -0.6041
17 21 1 -0.5086 -0.3554
17 21 2 -0.5084 -0.1298
17 23 0 0.0772 -0.5176
17 23 1 -0.5293 -0.5062
17 25 0 0.0176 -0.3527
17 25 1 -0.4828 -0.5355
18 -22 -1 0.4226 0.2322
18 -20 -1 0.2941 0.2837
18 -18 -2 -0.8453 0.1288
18 -18 -1 0.1196 0.3105
18 -16 -2 -0.7828 0.2209
18 -16 -1 -0.0804 0.3211
18 -14 -2 -0.6504 0.3538
18 -14 -1 -0.2827 0.3289
18 -12 -2 -0.4690 0.5235
18 -12 -1 -0.4669 0.3463
18 -10 -2 -0.2655 0.7173
18 -10 -1 -0.6193 0.3809
18 -8 -3 -0.7058 0.6471
18 -8 -2 -0.0668 0.9161
18 -8 -1 -0.7344 0.4324
18 -6 -3 -0.8180 0.8020
18 -6 -2 0.1052 1.0986
18 -6 -1 -0.8133 0.4933
18 -4 -3 -0.9101 0.9106
18 -4 -2 0.2355 1.2447
18 -4 -1 -0.8620 0.5514
18 -2 -3 -0.9707 0.9741
18 -2 -2 0.3157 1.3388
18 -2 -1 -0.8875 0.5933
18 0 -3 -0.9920 0.9956
18 0 -2 0.3422 1.3711
18 0 -1 -0.8954 0.6089
18 0 0 0.4892 0.1273
18 0 1 0.0255 1.1580
18 0 2 -0.0464 -0.1041
18 0 3 -0.7407 -0.2273
18 2 0 0.4550 0.1405
18 2 1 0.0464 1.1679
18 2 2 -0.0612 -0.1069
18 4 0 0.3597 0.1737
18 4 1 0.1017 1.1919
18 4 2 -0.1017 -0.1142
18 6 0 0.2273 0.2076
18 6 1 0.1665 1.2093
18 6 2 -0.1607 -0.1219
18 8 0 0.0912 0.2186
18 8 1 0.2094 1.1914
18 8 2 -0.2290 -0.1262
18 10 0 -0.0143 0.1877
18 10 1 0.2043 1.1102
18 10 2 -0.2986 -0.1253
18 12 0 -0.0640 0.1089
18 12 1 0.1398 0.9479
18 12 2 -0.3628 -0.1213
18 14 0 -0.0491 -0.0072
18 14 1 0.0234 0.7048
18 14 2 -0.4172 -0.1192
18 16 0 0.0188 -0.1351
18 16 1 -0.1209 0.4028
18 16 2 -0.4571 -0.1246
18 18 0 0.1105 -0.2420
18 18 1 -0.2606 0.0830
18 20 0 0.1875 -0.2978
18 20 1 -0.3653 -0.2032
18 22 0 0.2140 -0.2849
18 22 1 -0.4161 -0.4079
18 24 0 0.1691 -0.2043
19 -19 -1 -0.1028 0.2905
19 -17 -1 -0.2993 0.2780
19 -15 -2 -0.6495 -0.1390
19 -15 -1 -0.4798 0.2463
19 -13 -2 -0.4991 0.0069
19 -13 -1 -0.6215 0.2090
19 -11 -2 -0.3034 0.2064
19 -11 -1 -0.7124 0.1786
19 -9 -2 -0.0885 0.4386
19 -9 -1 -0.7524 0.1625
19 -7 -2 0.1190 0.6751
19 -7 -1 -0.7520 0.1620
19 -5 -2 0.2953 0.8857
19 -5 -1 -0.7284 0.1726
19 -3 -2 0.4225 1.0429
19 -3 -1 -0.6998 0.1865
19 -1 -2 0.4888 1.1266
19 -1 -1 -0.6815 0.1962
19 1 0 0.4540 -0.0453
19 1 1 -0.2043 1.0990
19 1 2 -0.1335 -0.0933
19 3 0 0.3884 -0.0012
19 3 1 -0.1644 1.1263
19 3 2 -0.1487 -0.0946
19 5 0 0.2737 0.0733
19 5 1 -0.0979 1.1662
19 5 2 -0.1751 -0.0965
19 7 0 0.1397 0.1544
19 7 1 -0.0285 1.1913
19 7 2 -0.2074 -0.0983
19 9 0 0.0212 0.2163
19 9 1 0.0184 1.1703
19 9 2 -0.2405 -0.0999
19 11 0 -0.0513 0.2393
19 11 1 0.0245 1.0769
19 11 2 -0.2711 -0.1024
19 13 0 -0.0609 0.2158
19 13 1 -0.0158 0.8998
19 15 0 -0.0099 0.1536
19 15 1 -0.0937 0.6479
19 17 0 0.0801 0.0734
19 17 1 -0.1886 0.3516
19 19 0 0.1741 0.0020
20 -14 -1 -0.7039 0.0305
20 -12 -1 -0.7725 -0.0415
20 -10 -1 -0.7748 -0.1057
20 -8 -2 0.0510 0.2431
20 -8 -1 -0.7244 -0.1556
20 -6 -2 0.2291 0.4682
20 -6 -1 -0.6446 -0.1896
20 -4 -2 0.3747 0.6568
20 -4 -1 -0.5623 -0.2094
20 -2 -2 0.4697 0.7817
20 -2 -1 -0.5020 -0.2188
20 0 -2 0.5027 0.8252
20 0 -1 -0.4803 -0.2211
20 0 0 0.2918 -0.2275
20 0 1 -0.4501 0.9292
20 0 2 -0.1700 -0.0628
20 2 0 0.2609 -0.1969
20 2 1 -0.4305 0.9492
20 4 0 0.1755 -0.1126
20 4 1 -0.3767 1.0020
20 6 0 0.0590 0.0053
20 6 1 -0.3037 1.0639
20 8 0 -0.0565 0.1292
20 8 1 -0.2318 1.1027
20 10 0 -0.1386 0.2313
20 10 1 -0.1805 1.0860
20 12 0 -0.1644 0.2909
20 12 1 -0.1622 0.9915
20 14 0 -0.1268 0.2998
20 14 1 -0.1792 0.8148
20 16 0 -0.0383 0.2647
21 -7 -1 -0.5704 -0.4199
21 -5 -1 -0.4585 -0.4685
21 -3 -1 -0.3646 -0.5004
21 -1 -1 -0.3116 -0.5158
21 1 0 0.0688 -0.3394
21 1 1 -0.6241 0.6719
21 3 0 0.0181 -0.2733
21 3 1 -0.5902 0.7189
21 5 0 -0.0686 -0.1553
21 5 1 -0.5302 0.7966
21 7 0 -0.1655 -0.0093
21 9 0 -0.2426 0.1352
0 0 0 0.0 0.0
;
_shelx_fab_checksum 74570
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.583
#######################################################################
#
# 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_str0040lt100k
_database_code_depnum_ccdc_archive 'CCDC 1868490'
_audit_update_record
;
2018-09-18 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_audit_creation_date 2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C18 H13 N7 S2'
_chemical_formula_sum 'C18 H13 N7 S2'
_chemical_formula_weight 391.47
_chemical_melting_point ?
_chemical_oxdiff_formula C20H20N8S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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.
;
_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 15.8211(3)
_cell_length_b 15.8245(3)
_cell_length_c 16.6689(2)
_cell_angle_alpha 79.7400(10)
_cell_angle_beta 66.715(2)
_cell_angle_gamma 73.107(2)
_cell_volume 3658.41(12)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 21426
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 76.0860
_cell_measurement_theta_min 2.8850
_shelx_estimated_absorpt_T_max 0.959
_shelx_estimated_absorpt_T_min 0.767
_exptl_absorpt_coefficient_mu 2.794
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.61010
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.12b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'metallic dark black'
_exptl_crystal_density_diffrn 1.422
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1616
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.065
_exptl_crystal_size_min 0.015
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0754
_diffrn_reflns_av_unetI/netI 0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 48939
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.129
_diffrn_reflns_theta_min 2.894
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -43.00 23.00 0.50 2.00 -- -46.12 34.00 105.00 132
2 \w -45.00 -19.00 0.50 3.99 -- -88.50 125.00 150.00 52
3 \w -74.00 -12.00 0.50 3.99 -- -88.50 34.00 105.00 124
4 \w -85.00 -58.00 0.50 3.99 -- -88.50 125.00 150.00 54
5 \w -85.00 -60.00 0.50 3.99 -- -88.50 45.00 -60.00 50
6 \w -121.00 -55.00 0.50 2.00 -- -46.12 -34.00 -52.00 132
7 \w -28.00 44.00 0.50 2.00 -- 46.12 -34.00 -52.00 144
8 \w 30.00 59.00 0.50 3.99 -- 105.44 -34.00 -52.00 58
9 \w 31.00 59.00 0.50 3.99 -- 105.44 -30.00 0.00 56
10 \w 39.00 65.00 0.50 3.99 -- 105.44 -45.00 60.00 52
11 \w 37.00 65.00 0.50 3.99 -- 105.44 -45.00 120.00 56
12 \w 36.00 61.00 0.50 3.99 -- 105.44 -45.00 150.00 50
13 \w 31.00 58.00 0.50 3.99 -- 105.44 -30.00 120.00 54
14 \w 32.00 58.00 0.50 3.99 -- 105.44 -30.00 150.00 52
15 \w 32.00 57.00 0.50 3.99 -- 105.44 -45.00 90.00 50
16 \w 30.00 55.00 0.50 3.99 -- 105.44 -30.00 30.00 50
17 \w 89.00 178.00 0.50 3.99 -- 105.44 34.00 105.00 178
18 \w 109.00 177.00 0.50 3.99 -- 105.44 30.00 -30.00 136
19 \w 149.00 178.00 0.50 3.99 -- 105.44 125.00 0.00 58
20 \w 100.00 126.00 0.50 3.99 -- 105.44 125.00-150.00 52
21 \w 139.00 170.00 0.50 3.99 -- 105.44 125.00-150.00 62
22 \w 101.00 133.00 0.50 3.99 -- 105.44 125.00 0.00 64
23 \w 88.00 172.00 0.50 3.99 -- 105.44 61.00 0.00 168
24 \w 85.00 110.00 0.50 2.00 -- 46.12 77.00-150.00 50
25 \w 30.00 57.00 0.50 3.99 -- 105.44 -30.00-150.00 54
26 \w 33.00 59.00 0.50 3.99 -- 105.44 -30.00 -90.00 52
27 \w 32.00 126.00 0.50 3.99 -- 105.44 -77.00 -90.00 188
28 \w 92.00 118.00 0.50 3.99 -- 105.44-125.00 -30.00 52
29 \w 71.00 107.00 0.50 3.99 -- 105.44-125.00 30.00 72
30 \w 74.00 118.00 0.50 3.99 -- 105.44-125.00 60.00 88
31 \w 38.00 65.00 0.50 2.00 -- 46.12 -77.00 90.00 54
32 \w 30.00 95.00 0.50 2.00 -- 46.12-125.00 -30.00 130
33 \w 41.00 85.00 0.50 3.99 -- 105.44 -94.00 30.00 88
34 \w 38.00 63.00 0.50 3.99 -- 105.44-125.00 30.00 50
35 \w 32.00 108.00 0.50 3.99 -- 105.44 -94.00 60.00 152
36 \w 33.00 107.00 0.50 3.99 -- 105.44 -94.00 -90.00 148
37 \w 67.00 115.00 0.50 3.99 -- 105.44-125.00-120.00 96
38 \w 33.00 62.00 0.50 3.99 -- 105.44-125.00 -30.00 58
39 \w -6.00 24.00 0.50 2.00 -- 46.12 -77.00 90.00 60
40 \w 36.00 82.00 0.50 3.99 -- 105.44 -94.00 150.00 92
41 \w 30.00 120.00 0.50 2.00 -- 46.12 34.00 105.00 180
42 \w 31.00 57.00 0.50 3.99 -- 105.44 -30.00-180.00 52
43 \w 38.00 63.00 0.50 3.99 -- 105.44 -45.00-180.00 50
44 \w 38.00 116.00 0.50 3.99 -- 105.44-125.00-180.00 156
45 \w -118.00 -92.00 0.50 2.00 -- -46.12-125.00 120.00 52
46 \w -156.00 -95.00 0.50 3.99 -- -88.50 -34.00 -52.00 122
47 \w -119.00 -94.00 0.50 2.00 -- -46.12 -77.00-150.00 50
48 \w -113.00 -87.00 0.50 2.00 -- -46.12 -77.00-180.00 52
49 \w -103.00 -78.00 0.50 2.00 -- -46.12-125.00 -60.00 50
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0261447000
_diffrn_orient_matrix_UB_12 -0.0951531000
_diffrn_orient_matrix_UB_13 0.0395691000
_diffrn_orient_matrix_UB_21 -0.1005092000
_diffrn_orient_matrix_UB_22 -0.0097466000
_diffrn_orient_matrix_UB_23 0.0195687000
_diffrn_orient_matrix_UB_31 0.0340756000
_diffrn_orient_matrix_UB_32 -0.0354475000
_diffrn_orient_matrix_UB_33 -0.0907069000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 12073
_reflns_number_total 14247
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 0.583
_refine_diff_density_min -0.385
_refine_diff_density_rms 0.080
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.023
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 977
_refine_ls_number_reflns 14247
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0641
_refine_ls_R_factor_gt 0.0468
_refine_ls_restrained_S_all 1.023
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.0624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1139
_refine_ls_wR_factor_ref 0.1199
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C13C(H13G,H13H), C14C(H14G,H14H), C15C(H15G,H15H), C16C(H16G,H16H), C17C(H17G,
H17H), C13(H13A,H13B), C13A(H13C,H13D), C13B(H13E,H13F), C14(H14A,H14B),
C14A(H14C,H14D), C14B(H14E,H14F), C15(H15A,H15B), C15A(H15C,H15D), C15B(H15E,
H15F), C16(H16A,H16B), C16A(H16C,H16D), C16B(H16E,H16F), C17(H17A,H17B),
C17A(H17C,H17D), C17B(H17E,H17F)
2.b Idealised Me refined as rotating group:
C18C(H18J,H18K,H18L), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C18B(H18G,
H18H,H18I)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
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
S1 S 0.98230(3) 0.58688(3) 0.29603(3) 0.01586(10) Uani 1 1 d . . . . .
S1A S 0.88671(3) 0.44272(3) 0.01437(3) 0.01623(10) Uani 1 1 d . . . . .
S1B S 0.45885(3) 0.43507(3) 0.71397(3) 0.01502(10) Uani 1 1 d . . . . .
S1C S 0.40857(3) 0.61972(3) 1.05014(3) 0.01581(10) Uani 1 1 d . . . . .
S2C S 0.55332(3) 0.56705(3) 0.78721(3) 0.01513(10) Uani 1 1 d . . . . .
N1C N 0.50228(11) 0.73895(10) 1.04611(10) 0.0162(3) Uani 1 1 d . . . . .
N2C N 0.59904(10) 0.73763(10) 0.89161(9) 0.0154(3) Uani 1 1 d . . . . .
N3C N 0.65712(10) 0.68745(10) 0.74570(9) 0.0146(3) Uani 1 1 d . . . . .
N4C N 0.26449(12) 0.62778(12) 1.29367(11) 0.0291(4) Uani 1 1 d . . . . .
N5C N 0.44210(12) 0.81226(12) 1.25345(11) 0.0266(4) Uani 1 1 d . . . . .
N6C N 0.61891(11) 0.49997(11) 0.57244(10) 0.0199(3) Uani 1 1 d . . . . .
N7C N 0.79354(11) 0.69230(11) 0.50696(10) 0.0219(3) Uani 1 1 d . . . . .
C1C C 0.43417(13) 0.69517(12) 1.10014(12) 0.0164(3) Uani 1 1 d . . . . .
C2C C 0.53235(12) 0.71263(12) 0.96808(11) 0.0154(3) Uani 1 1 d . . . . .
C3C C 0.60542(12) 0.68808(11) 0.82903(11) 0.0140(3) Uani 1 1 d . . . . .
C4C C 0.63681(12) 0.62632(11) 0.71145(11) 0.0150(3) Uani 1 1 d . . . . .
C5C C 0.54059(12) 0.62942(11) 0.86761(11) 0.0152(3) Uani 1 1 d . . . . .
C6C C 0.49401(12) 0.64590(12) 0.95279(11) 0.0150(3) Uani 1 1 d . . . . .
C7C C 0.39013(13) 0.70922(12) 1.18773(11) 0.0168(4) Uani 1 1 d . . . . .
C8C C 0.32013(13) 0.66405(12) 1.24625(11) 0.0191(4) Uani 1 1 d . . . . .
C9C C 0.41833(13) 0.76774(12) 1.22330(11) 0.0194(4) Uani 1 1 d . . . . .
C10C C 0.67436(12) 0.61121(12) 0.62456(11) 0.0152(3) Uani 1 1 d . . . . .
C11C C 0.64544(12) 0.54888(12) 0.59471(11) 0.0163(4) Uani 1 1 d . . . . .
C12C C 0.74019(13) 0.65724(11) 0.56072(11) 0.0156(3) Uani 1 1 d . . . . .
C13C C 0.64712(13) 0.80849(12) 0.87974(11) 0.0166(4) Uani 1 1 d . . . . .
H13G H 0.690921 0.812182 0.819651 0.020 Uiso 1 1 calc R . . . .
H13H H 0.683538 0.794002 0.917560 0.020 Uiso 1 1 calc R . . . .
C14C C 0.57663(13) 0.89783(12) 0.90084(12) 0.0203(4) Uani 1 1 d . . . . .
H14G H 0.535110 0.894919 0.961861 0.024 Uiso 1 1 calc R . . . .
H14H H 0.537731 0.910545 0.865420 0.024 Uiso 1 1 calc R . . . .
C15C C 0.62559(14) 0.97291(13) 0.88391(13) 0.0239(4) Uani 1 1 d . . . . .
H15G H 0.677342 0.966867 0.827529 0.029 Uiso 1 1 calc R . . . .
H15H H 0.580582 1.028798 0.880440 0.029 Uiso 1 1 calc R . . . .
C16C C 0.66477(14) 0.97609(12) 0.95320(13) 0.0231(4) Uani 1 1 d . . . . .
H16G H 0.614306 0.977574 1.010340 0.028 Uiso 1 1 calc R . . . .
H16H H 0.713838 0.922469 0.953386 0.028 Uiso 1 1 calc R . . . .
C17C C 0.70590(17) 1.05589(14) 0.93813(15) 0.0318(5) Uani 1 1 d . . . . .
H17G H 0.764367 1.047864 0.887253 0.038 Uiso 1 1 calc R . . . .
H17H H 0.661720 1.108283 0.925221 0.038 Uiso 1 1 calc R . . . .
C18C C 0.72628(18) 1.07134(16) 1.01531(17) 0.0388(5) Uani 1 1 d . . . . .
H18J H 0.755750 1.120055 0.999990 0.058 Uiso 1 1 calc GR . . . .
H18K H 0.768053 1.018999 1.030106 0.058 Uiso 1 1 calc GR . . . .
H18L H 0.667920 1.084728 1.064635 0.058 Uiso 1 1 calc GR . . . .
S2 S 1.10930(3) 0.54501(3) 0.48034(3) 0.01469(10) Uani 1 1 d . . . . .
S2A S 1.02945(3) 0.40429(3) 0.18593(3) 0.01623(10) Uani 1 1 d . . . . .
S2B S 0.59875(3) 0.38838(3) 0.44950(3) 0.01534(10) Uani 1 1 d . . . . .
N1 N 0.92121(11) 0.76421(10) 0.30242(10) 0.0168(3) Uani 1 1 d . . . . .
N1A N 0.92875(11) 0.27018(10) -0.01398(10) 0.0175(3) Uani 1 1 d . . . . .
N1B N 0.34775(10) 0.32180(9) 0.75210(9) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.97926(11) 0.77489(10) 0.41348(10) 0.0164(3) Uani 1 1 d . . . . .
N2A N 1.01674(11) 0.21335(10) 0.08244(10) 0.0170(3) Uani 1 1 d . . . . .
N2B N 0.40425(10) 0.27420(10) 0.60563(9) 0.0144(3) Uani 1 1 d . . . . .
N3 N 1.05888(11) 0.71600(10) 0.51666(10) 0.0165(3) Uani 1 1 d . . . . .
N3A N 1.08472(10) 0.22641(10) 0.18515(9) 0.0158(3) Uani 1 1 d . . . . .
N3B N 0.50214(11) 0.27257(10) 0.45098(10) 0.0161(3) Uani 1 1 d . . . . .
N4 N 0.89354(12) 0.56151(11) 0.13752(10) 0.0218(3) Uani 1 1 d . . . . .
N4A N 0.75632(12) 0.52717(12) -0.13621(11) 0.0257(4) Uani 1 1 d . . . . .
N4B N 0.38463(11) 0.50597(11) 0.92888(10) 0.0214(3) Uani 1 1 d . . . . .
N5 N 0.82207(13) 0.85383(12) 0.13025(11) 0.0271(4) Uani 1 1 d . . . . .
N5A N 0.84412(14) 0.23798(13) -0.17112(12) 0.0318(4) Uani 1 1 d . . . . .
N5B N 0.21684(12) 0.30676(11) 0.98943(10) 0.0235(3) Uani 1 1 d . . . . .
N6 N 1.24013(12) 0.45897(11) 0.63057(11) 0.0238(4) Uani 1 1 d . . . . .
N6A N 1.10763(11) 0.42909(11) 0.35318(10) 0.0206(3) Uani 1 1 d . . . . .
N6B N 0.74125(13) 0.39070(12) 0.21316(11) 0.0296(4) Uani 1 1 d . . . . .
N7 N 1.13056(12) 0.74224(11) 0.68647(11) 0.0240(4) Uani 1 1 d . . . . .
N7A N 1.18095(12) 0.13583(12) 0.35570(11) 0.0268(4) Uani 1 1 d . . . . .
N7B N 0.57214(13) 0.20858(11) 0.22945(11) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.92367(12) 0.69376(12) 0.26279(11) 0.0163(3) Uani 1 1 d . . . . .
C1A C 0.88373(12) 0.35431(12) -0.03616(11) 0.0179(4) Uani 1 1 d . . . . .
C1B C 0.37063(12) 0.37963(11) 0.78781(11) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.96444(12) 0.73236(12) 0.35734(11) 0.0152(3) Uani 1 1 d . . . . .
C2A C 0.96504(12) 0.27739(12) 0.04115(11) 0.0162(4) Uani 1 1 d . . . . .
C2B C 0.40002(12) 0.32120(11) 0.66919(11) 0.0130(3) Uani 1 1 d . . . . .
C3 C 1.02878(12) 0.71011(12) 0.45661(11) 0.0157(3) Uani 1 1 d . . . . .
C3A C 1.03826(12) 0.25722(12) 0.13275(11) 0.0155(3) Uani 1 1 d . . . . .
C3B C 0.47220(12) 0.29778(11) 0.52979(11) 0.0139(3) Uani 1 1 d . . . . .
C4 C 1.10567(12) 0.63169(12) 0.53713(11) 0.0159(3) Uani 1 1 d . . . . .
C4A C 1.08492(12) 0.29743(12) 0.22221(11) 0.0162(3) Uani 1 1 d . . . . .
C4B C 0.57089(12) 0.31577(11) 0.39795(11) 0.0160(3) Uani 1 1 d . . . . .
C5 C 1.04672(12) 0.62333(11) 0.42527(11) 0.0148(3) Uani 1 1 d . . . . .
C5A C 0.99891(12) 0.35253(12) 0.12275(11) 0.0160(3) Uani 1 1 d . . . . .
C5B C 0.51328(12) 0.36174(11) 0.54641(11) 0.0142(3) Uani 1 1 d . . . . .
C6 C 1.00594(12) 0.63715(11) 0.36497(11) 0.0151(3) Uani 1 1 d . . . . .
C6A C 0.95285(12) 0.36531(12) 0.06735(11) 0.0162(3) Uani 1 1 d . . . . .
C6B C 0.46835(12) 0.37671(11) 0.63194(11) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.88592(13) 0.70235(12) 0.19970(11) 0.0181(4) Uani 1 1 d . . . . .
C7A C 0.83992(13) 0.36876(13) -0.09573(12) 0.0188(4) Uani 1 1 d . . . . .
C7B C 0.33219(12) 0.39400(12) 0.87517(11) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.88858(13) 0.62505(12) 0.16509(11) 0.0179(4) Uani 1 1 d . . . . .
C8A C 0.79347(13) 0.45618(13) -0.11900(11) 0.0190(4) Uani 1 1 d . . . . .
C8B C 0.35983(12) 0.45619(12) 0.90622(11) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.84936(13) 0.78705(13) 0.16310(11) 0.0191(4) Uani 1 1 d . . . . .
C9A C 0.84195(13) 0.29564(14) -0.13694(12) 0.0220(4) Uani 1 1 d . . . . .
C9B C 0.26800(13) 0.34521(12) 0.93740(11) 0.0174(4) Uani 1 1 d . . . . .
C10 C 1.14705(12) 0.61580(12) 0.59852(11) 0.0163(3) Uani 1 1 d . . . . .
C10A C 1.11986(12) 0.28906(12) 0.28688(11) 0.0166(3) Uani 1 1 d . . . . .
C10B C 0.61508(13) 0.30540(12) 0.31005(11) 0.0174(4) Uani 1 1 d . . . . .
C11 C 1.19842(13) 0.52893(12) 0.61720(11) 0.0168(4) Uani 1 1 d . . . . .
C11A C 1.11490(12) 0.36572(12) 0.32384(11) 0.0167(4) Uani 1 1 d . . . . .
C11B C 0.68548(13) 0.35219(13) 0.25591(11) 0.0198(4) Uani 1 1 d . . . . .
C12 C 1.13815(13) 0.68670(12) 0.64641(11) 0.0182(4) Uani 1 1 d . . . . .
C12A C 1.15464(13) 0.20353(12) 0.32422(11) 0.0179(4) Uani 1 1 d . . . . .
C12B C 0.59074(13) 0.25002(12) 0.26752(12) 0.0196(4) Uani 1 1 d . . . . .
C13 C 0.95054(13) 0.87109(12) 0.42231(12) 0.0196(4) Uani 1 1 d . . . . .
H13A H 0.949196 0.882453 0.478143 0.024 Uiso 1 1 calc R . . . .
H13B H 0.887100 0.894577 0.421224 0.024 Uiso 1 1 calc R . . . .
C13A C 1.04181(14) 0.11652(12) 0.07768(12) 0.0198(4) Uani 1 1 d . . . . .
H13C H 1.106097 0.092334 0.076409 0.024 Uiso 1 1 calc R . . . .
H13D H 1.039942 0.103602 0.023744 0.024 Uiso 1 1 calc R . . . .
C13B C 0.34680(12) 0.21138(12) 0.61801(11) 0.0161(3) Uani 1 1 d . . . . .
H13E H 0.358930 0.191860 0.561662 0.019 Uiso 1 1 calc R . . . .
H13F H 0.280045 0.240857 0.642757 0.019 Uiso 1 1 calc R . . . .
C14 C 1.01901(15) 0.91772(13) 0.34845(13) 0.0247(4) Uani 1 1 d . . . . .
H14A H 0.993589 0.981184 0.351833 0.030 Uiso 1 1 calc R . . . .
H14B H 1.022600 0.903004 0.292952 0.030 Uiso 1 1 calc R . . . .
C14A C 0.97460(14) 0.07182(13) 0.15514(13) 0.0228(4) Uani 1 1 d . . . . .
H14C H 0.970569 0.090863 0.208994 0.027 Uiso 1 1 calc R . . . .
H14D H 1.000680 0.008247 0.155285 0.027 Uiso 1 1 calc R . . . .
C14B C 0.36946(13) 0.13178(12) 0.67811(12) 0.0188(4) Uani 1 1 d . . . . .
H14E H 0.324112 0.096370 0.691524 0.023 Uiso 1 1 calc R . . . .
H14F H 0.361935 0.152153 0.732642 0.023 Uiso 1 1 calc R . . . .
C15 C 1.11900(15) 0.89410(13) 0.34973(12) 0.0239(4) Uani 1 1 d . . . . .
H15A H 1.142054 0.830165 0.352534 0.029 Uiso 1 1 calc R . . . .
H15B H 1.160346 0.917649 0.295352 0.029 Uiso 1 1 calc R . . . .
C15A C 0.87484(15) 0.09248(15) 0.15334(14) 0.0297(5) Uani 1 1 d . . . . .
H15C H 0.879202 0.074244 0.098990 0.036 Uiso 1 1 calc R . . . .
H15D H 0.848711 0.156032 0.153786 0.036 Uiso 1 1 calc R . . . .
C15B C 0.46936(13) 0.07356(12) 0.63956(12) 0.0189(4) Uani 1 1 d . . . . .
H15E H 0.476555 0.050938 0.586232 0.023 Uiso 1 1 calc R . . . .
H15F H 0.515067 0.108923 0.624537 0.023 Uiso 1 1 calc R . . . .
C16 C 1.12521(14) 0.92918(13) 0.42591(13) 0.0259(4) Uani 1 1 d . . . . .
H16A H 1.087723 0.902106 0.480267 0.031 Uiso 1 1 calc R . . . .
H16B H 1.097738 0.992542 0.425722 0.031 Uiso 1 1 calc R . . . .
C16A C 0.80645(15) 0.04726(14) 0.22999(13) 0.0287(4) Uani 1 1 d . . . . .
H16C H 0.749446 0.054082 0.218122 0.034 Uiso 1 1 calc R . . . .
H16D H 0.835801 -0.015582 0.233711 0.034 Uiso 1 1 calc R . . . .
C16B C 0.48978(14) -0.00375(13) 0.70363(12) 0.0229(4) Uani 1 1 d . . . . .
H16E H 0.481124 0.019423 0.757187 0.028 Uiso 1 1 calc R . . . .
H16F H 0.443917 -0.038839 0.718135 0.028 Uiso 1 1 calc R . . . .
C17 C 1.22635(15) 0.91136(14) 0.42317(14) 0.0286(4) Uani 1 1 d . . . . .
H17A H 1.267119 0.925087 0.363877 0.034 Uiso 1 1 calc R . . . .
H17B H 1.227611 0.950935 0.460706 0.034 Uiso 1 1 calc R . . . .
C17A C 0.77857(14) 0.08358(13) 0.31800(13) 0.0262(4) Uani 1 1 d . . . . .
H17C H 0.833756 0.068347 0.334542 0.031 Uiso 1 1 calc R . . . .
H17D H 0.758283 0.147649 0.312045 0.031 Uiso 1 1 calc R . . . .
C17B C 0.58910(15) -0.06371(13) 0.66910(13) 0.0256(4) Uani 1 1 d . . . . .
H17E H 0.634885 -0.028680 0.655244 0.031 Uiso 1 1 calc R . . . .
H17F H 0.597772 -0.108406 0.715112 0.031 Uiso 1 1 calc R . . . .
C18 C 1.26630(16) 0.81689(15) 0.45177(14) 0.0315(5) Uani 1 1 d . . . . .
H18A H 1.263987 0.777000 0.415929 0.047 Uiso 1 1 calc GR . . . .
H18B H 1.229319 0.804039 0.511916 0.047 Uiso 1 1 calc GR . . . .
H18C H 1.330891 0.809778 0.445574 0.047 Uiso 1 1 calc GR . . . .
C18A C 0.69953(16) 0.04812(16) 0.39020(14) 0.0336(5) Uani 1 1 d . . . . .
H18D H 0.645176 0.061660 0.373616 0.050 Uiso 1 1 calc GR . . . .
H18E H 0.682698 0.075153 0.443367 0.050 Uiso 1 1 calc GR . . . .
H18F H 0.720734 -0.014892 0.399281 0.050 Uiso 1 1 calc GR . . . .
C18B C 0.60991(15) -0.10961(13) 0.58849(13) 0.0272(4) Uani 1 1 d . . . . .
H18G H 0.603735 -0.065996 0.541782 0.041 Uiso 1 1 calc GR . . . .
H18H H 0.565797 -0.145474 0.601739 0.041 Uiso 1 1 calc GR . . . .
H18I H 0.673375 -0.146421 0.570924 0.041 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0185(2) 0.0152(2) 0.0124(2) -0.00174(15) -0.00570(16) -0.00144(16)
S1A 0.0171(2) 0.0177(2) 0.0104(2) -0.00091(15) -0.00408(16) -0.00049(16)
S1B 0.0183(2) 0.0162(2) 0.0081(2) -0.00257(15) -0.00121(16) -0.00479(16)
S1C 0.0172(2) 0.0190(2) 0.0084(2) -0.00256(15) -0.00046(16) -0.00524(17)
S2C 0.0182(2) 0.0161(2) 0.0084(2) -0.00295(15) -0.00076(16) -0.00470(16)
N1C 0.0180(7) 0.0172(7) 0.0107(7) -0.0022(6) -0.0031(6) -0.0027(6)
N2C 0.0179(7) 0.0159(7) 0.0097(7) -0.0028(5) -0.0012(6) -0.0044(6)
N3C 0.0159(7) 0.0150(7) 0.0093(7) -0.0032(5) -0.0022(6) -0.0007(6)
N4C 0.0255(9) 0.0368(10) 0.0186(9) 0.0037(7) -0.0028(7) -0.0089(8)
N5C 0.0287(9) 0.0287(9) 0.0193(8) -0.0085(7) -0.0048(7) -0.0042(7)
N6C 0.0222(8) 0.0226(8) 0.0120(7) -0.0042(6) -0.0021(6) -0.0053(7)
N7C 0.0205(8) 0.0223(8) 0.0160(8) -0.0009(6) -0.0016(6) -0.0027(7)
C1C 0.0166(8) 0.0168(9) 0.0124(8) -0.0013(6) -0.0034(7) -0.0013(7)
C2C 0.0157(8) 0.0160(8) 0.0103(8) -0.0025(6) -0.0022(7) -0.0005(7)
C3C 0.0158(8) 0.0139(8) 0.0092(8) -0.0011(6) -0.0040(6) 0.0004(6)
C4C 0.0157(8) 0.0138(8) 0.0117(8) -0.0009(6) -0.0031(7) -0.0008(6)
C5C 0.0149(8) 0.0148(8) 0.0122(8) -0.0029(6) -0.0026(7) -0.0002(7)
C6C 0.0149(8) 0.0153(8) 0.0122(8) -0.0013(6) -0.0037(7) -0.0015(7)
C7C 0.0170(8) 0.0192(9) 0.0103(8) -0.0029(7) -0.0026(7) -0.0010(7)
C8C 0.0192(9) 0.0226(9) 0.0109(8) -0.0035(7) -0.0036(7) 0.0004(7)
C9C 0.0187(9) 0.0218(9) 0.0106(8) -0.0042(7) -0.0010(7) 0.0010(7)
C10C 0.0150(8) 0.0150(8) 0.0117(8) -0.0022(6) -0.0024(7) -0.0007(7)
C11C 0.0159(8) 0.0183(9) 0.0086(8) -0.0014(6) -0.0005(6) -0.0006(7)
C12C 0.0180(8) 0.0148(8) 0.0097(8) -0.0041(6) -0.0034(7) 0.0018(7)
C13C 0.0195(9) 0.0166(9) 0.0113(8) -0.0026(6) -0.0022(7) -0.0045(7)
C14C 0.0217(9) 0.0175(9) 0.0176(9) -0.0040(7) -0.0041(7) -0.0014(7)
C15C 0.0288(10) 0.0180(9) 0.0214(10) -0.0018(7) -0.0074(8) -0.0031(8)
C16C 0.0255(10) 0.0187(9) 0.0226(10) -0.0036(7) -0.0074(8) -0.0023(8)
C17C 0.0407(12) 0.0217(10) 0.0359(12) -0.0014(9) -0.0169(10) -0.0079(9)
C18C 0.0446(14) 0.0297(12) 0.0485(14) -0.0110(10) -0.0207(11) -0.0082(10)
S2 0.0167(2) 0.0138(2) 0.0105(2) -0.00156(15) -0.00361(16) -0.00078(16)
S2A 0.0198(2) 0.0149(2) 0.0128(2) -0.00060(15) -0.00650(16) -0.00193(16)
S2B 0.0172(2) 0.0174(2) 0.0084(2) -0.00165(15) -0.00090(16) -0.00452(16)
N1 0.0175(7) 0.0175(7) 0.0126(7) -0.0010(6) -0.0039(6) -0.0024(6)
N1A 0.0185(7) 0.0197(8) 0.0107(7) -0.0015(6) -0.0031(6) -0.0023(6)
N1B 0.0166(7) 0.0134(7) 0.0098(7) -0.0024(5) -0.0029(6) -0.0010(6)
N2 0.0201(7) 0.0129(7) 0.0152(7) -0.0009(6) -0.0070(6) -0.0019(6)
N2A 0.0189(7) 0.0154(8) 0.0132(7) -0.0015(6) -0.0048(6) -0.0007(6)
N2B 0.0169(7) 0.0145(7) 0.0086(7) -0.0020(5) -0.0015(6) -0.0030(6)
N3 0.0180(7) 0.0160(7) 0.0128(7) -0.0006(6) -0.0044(6) -0.0023(6)
N3A 0.0163(7) 0.0165(7) 0.0109(7) -0.0009(5) -0.0028(6) -0.0016(6)
N3B 0.0177(7) 0.0155(7) 0.0111(7) -0.0024(6) -0.0025(6) -0.0011(6)
N4 0.0239(8) 0.0226(8) 0.0167(8) -0.0035(6) -0.0084(6) 0.0004(7)
N4A 0.0220(8) 0.0301(10) 0.0186(8) 0.0029(7) -0.0045(7) -0.0039(7)
N4B 0.0228(8) 0.0269(9) 0.0119(8) -0.0057(6) -0.0018(6) -0.0061(7)
N5 0.0277(9) 0.0258(9) 0.0194(8) 0.0002(7) -0.0060(7) 0.0013(7)
N5A 0.0362(10) 0.0341(10) 0.0265(9) -0.0100(8) -0.0150(8) -0.0009(8)
N5B 0.0219(8) 0.0280(9) 0.0152(8) 0.0020(7) -0.0032(7) -0.0056(7)
N6 0.0243(8) 0.0246(9) 0.0166(8) 0.0008(6) -0.0054(7) -0.0018(7)
N6A 0.0215(8) 0.0221(8) 0.0158(8) -0.0028(6) -0.0068(6) -0.0010(6)
N6B 0.0259(9) 0.0328(10) 0.0207(9) 0.0032(7) -0.0023(7) -0.0053(8)
N7 0.0261(9) 0.0244(9) 0.0199(8) -0.0035(7) -0.0054(7) -0.0069(7)
N7A 0.0252(9) 0.0260(9) 0.0230(9) 0.0031(7) -0.0078(7) -0.0017(7)
N7B 0.0313(9) 0.0222(8) 0.0187(8) -0.0046(7) -0.0070(7) -0.0025(7)
C1 0.0132(8) 0.0180(9) 0.0120(8) 0.0002(7) -0.0010(6) -0.0013(7)
C1A 0.0150(8) 0.0230(9) 0.0101(8) -0.0017(7) 0.0002(7) -0.0028(7)
C1B 0.0145(8) 0.0145(8) 0.0114(8) 0.0001(6) -0.0023(6) -0.0003(6)
C2 0.0142(8) 0.0161(9) 0.0112(8) -0.0002(6) -0.0012(6) -0.0029(7)
C2A 0.0156(8) 0.0201(9) 0.0080(8) -0.0017(6) 0.0005(6) -0.0035(7)
C2B 0.0150(8) 0.0114(8) 0.0102(8) -0.0011(6) -0.0040(6) -0.0003(6)
C3 0.0161(8) 0.0149(8) 0.0127(8) -0.0014(6) -0.0017(7) -0.0038(7)
C3A 0.0153(8) 0.0184(9) 0.0088(8) -0.0011(6) -0.0009(6) -0.0033(7)
C3B 0.0152(8) 0.0132(8) 0.0094(8) -0.0018(6) -0.0024(6) -0.0001(6)
C4 0.0148(8) 0.0166(9) 0.0112(8) -0.0020(6) 0.0001(6) -0.0029(7)
C4A 0.0149(8) 0.0160(8) 0.0121(8) 0.0001(6) -0.0010(7) -0.0018(7)
C4B 0.0164(8) 0.0142(8) 0.0136(9) -0.0009(6) -0.0045(7) 0.0003(7)
C5 0.0145(8) 0.0140(8) 0.0113(8) -0.0004(6) -0.0011(6) -0.0020(6)
C5A 0.0160(8) 0.0172(9) 0.0107(8) -0.0005(6) -0.0013(7) -0.0031(7)
C5B 0.0155(8) 0.0132(8) 0.0108(8) -0.0010(6) -0.0027(6) -0.0016(6)
C6 0.0149(8) 0.0139(8) 0.0124(8) -0.0011(6) -0.0015(7) -0.0024(7)
C6A 0.0159(8) 0.0165(9) 0.0107(8) -0.0003(6) -0.0011(6) -0.0018(7)
C6B 0.0150(8) 0.0135(8) 0.0122(8) -0.0011(6) -0.0030(7) -0.0020(6)
C7 0.0172(9) 0.0202(9) 0.0127(8) -0.0021(7) -0.0029(7) -0.0016(7)
C7A 0.0159(8) 0.0242(10) 0.0123(8) -0.0022(7) -0.0029(7) -0.0018(7)
C7B 0.0162(8) 0.0155(8) 0.0107(8) -0.0028(6) -0.0034(7) -0.0003(7)
C8 0.0160(8) 0.0235(10) 0.0097(8) 0.0013(7) -0.0044(7) -0.0002(7)
C8A 0.0154(8) 0.0285(11) 0.0098(8) -0.0006(7) -0.0018(7) -0.0049(8)
C8B 0.0156(8) 0.0227(9) 0.0083(8) -0.0010(7) -0.0005(7) -0.0014(7)
C9 0.0186(9) 0.0243(10) 0.0105(8) -0.0029(7) -0.0027(7) -0.0023(7)
C9A 0.0203(9) 0.0293(11) 0.0138(9) -0.0015(8) -0.0069(7) -0.0013(8)
C9B 0.0174(9) 0.0211(9) 0.0108(8) -0.0038(7) -0.0044(7) 0.0001(7)
C10 0.0157(8) 0.0186(9) 0.0107(8) -0.0017(7) -0.0012(7) -0.0031(7)
C10A 0.0153(8) 0.0183(9) 0.0129(8) -0.0022(7) -0.0035(7) -0.0011(7)
C10B 0.0176(9) 0.0184(9) 0.0109(8) -0.0034(7) -0.0019(7) 0.0001(7)
C11 0.0173(8) 0.0219(10) 0.0094(8) -0.0011(7) -0.0028(7) -0.0052(7)
C11A 0.0153(8) 0.0199(9) 0.0104(8) 0.0004(7) -0.0038(6) 0.0000(7)
C11B 0.0202(9) 0.0228(9) 0.0093(8) -0.0034(7) -0.0023(7) 0.0020(8)
C12 0.0168(8) 0.0226(10) 0.0126(9) 0.0011(7) -0.0039(7) -0.0043(7)
C12A 0.0170(8) 0.0217(10) 0.0124(8) -0.0014(7) -0.0034(7) -0.0034(7)
C12B 0.0215(9) 0.0193(9) 0.0113(8) -0.0019(7) -0.0025(7) 0.0002(7)
C13 0.0231(9) 0.0125(8) 0.0209(9) -0.0039(7) -0.0090(8) 0.0021(7)
C13A 0.0233(9) 0.0168(9) 0.0165(9) -0.0033(7) -0.0069(7) 0.0001(7)
C13B 0.0159(8) 0.0182(9) 0.0134(8) -0.0049(7) -0.0026(7) -0.0046(7)
C14 0.0373(11) 0.0186(9) 0.0196(10) 0.0018(7) -0.0129(8) -0.0072(8)
C14A 0.0298(10) 0.0190(9) 0.0194(10) 0.0016(7) -0.0100(8) -0.0059(8)
C14B 0.0214(9) 0.0172(9) 0.0142(9) -0.0025(7) -0.0017(7) -0.0054(7)
C15 0.0300(10) 0.0203(10) 0.0164(9) -0.0023(7) -0.0014(8) -0.0080(8)
C15A 0.0322(11) 0.0370(12) 0.0242(11) 0.0046(9) -0.0129(9) -0.0153(9)
C15B 0.0214(9) 0.0172(9) 0.0148(9) -0.0032(7) -0.0037(7) -0.0029(7)
C16 0.0260(10) 0.0216(10) 0.0265(10) -0.0071(8) -0.0046(8) -0.0045(8)
C16A 0.0317(11) 0.0307(11) 0.0261(11) -0.0002(8) -0.0102(9) -0.0129(9)
C16B 0.0293(10) 0.0208(9) 0.0160(9) -0.0039(7) -0.0069(8) -0.0025(8)
C17 0.0276(11) 0.0264(11) 0.0294(11) -0.0042(8) -0.0065(9) -0.0074(8)
C17A 0.0256(10) 0.0236(10) 0.0296(11) -0.0028(8) -0.0104(8) -0.0051(8)
C17B 0.0304(11) 0.0208(10) 0.0264(11) -0.0041(8) -0.0142(9) -0.0008(8)
C18 0.0289(11) 0.0330(12) 0.0252(11) 0.0019(9) -0.0044(9) -0.0065(9)
C18A 0.0340(12) 0.0435(13) 0.0245(11) -0.0067(9) -0.0065(9) -0.0144(10)
C18B 0.0285(10) 0.0225(10) 0.0251(10) -0.0049(8) -0.0071(8) -0.0002(8)
_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
S1 C1 1.7858(18) . ?
S1 C6 1.7124(18) . ?
S1A C1A 1.7772(19) . ?
S1A C6A 1.7250(18) . ?
S1B C1B 1.7893(18) . ?
S1B C6B 1.7180(18) . ?
S1C C1C 1.7853(18) . ?
S1C C6C 1.7274(18) . ?
S2C C4C 1.7885(18) . ?
S2C C5C 1.7183(18) . ?
N1C C1C 1.377(2) . ?
N1C C2C 1.296(2) . ?
N2C C2C 1.376(2) . ?
N2C C3C 1.369(2) . ?
N2C C13C 1.474(2) . ?
N3C C3C 1.304(2) . ?
N3C C4C 1.374(2) . ?
N4C C8C 1.145(3) . ?
N5C C9C 1.149(3) . ?
N6C C11C 1.152(2) . ?
N7C C12C 1.149(2) . ?
C1C C7C 1.374(3) . ?
C2C C6C 1.462(2) . ?
C3C C5C 1.465(2) . ?
C4C C10C 1.367(2) . ?
C5C C6C 1.349(3) . ?
C7C C8C 1.431(3) . ?
C7C C9C 1.433(3) . ?
C10C C11C 1.431(2) . ?
C10C C12C 1.427(2) . ?
C13C H13G 0.9700 . ?
C13C H13H 0.9700 . ?
C13C C14C 1.522(2) . ?
C14C H14G 0.9700 . ?
C14C H14H 0.9700 . ?
C14C C15C 1.528(3) . ?
C15C H15G 0.9700 . ?
C15C H15H 0.9700 . ?
C15C C16C 1.525(3) . ?
C16C H16G 0.9700 . ?
C16C H16H 0.9700 . ?
C16C C17C 1.522(3) . ?
C17C H17G 0.9700 . ?
C17C H17H 0.9700 . ?
C17C C18C 1.518(3) . ?
C18C H18J 0.9600 . ?
C18C H18K 0.9600 . ?
C18C H18L 0.9600 . ?
S2 C4 1.7762(18) . ?
S2 C5 1.7202(18) . ?
S2A C4A 1.7855(18) . ?
S2A C5A 1.7184(18) . ?
S2B C4B 1.7882(18) . ?
S2B C5B 1.7255(17) . ?
N1 C1 1.378(2) . ?
N1 C2 1.300(2) . ?
N1A C1A 1.378(2) . ?
N1A C2A 1.296(2) . ?
N1B C1B 1.371(2) . ?
N1B C2B 1.300(2) . ?
N2 C2 1.369(2) . ?
N2 C3 1.377(2) . ?
N2 C13 1.473(2) . ?
N2A C2A 1.373(2) . ?
N2A C3A 1.368(2) . ?
N2A C13A 1.475(2) . ?
N2B C2B 1.370(2) . ?
N2B C3B 1.372(2) . ?
N2B C13B 1.470(2) . ?
N3 C3 1.294(2) . ?
N3 C4 1.381(2) . ?
N3A C3A 1.299(2) . ?
N3A C4A 1.377(2) . ?
N3B C3B 1.302(2) . ?
N3B C4B 1.374(2) . ?
N4 C8 1.148(2) . ?
N4A C8A 1.151(3) . ?
N4B C8B 1.149(2) . ?
N5 C9 1.148(3) . ?
N5A C9A 1.144(3) . ?
N5B C9B 1.149(2) . ?
N6 C11 1.146(2) . ?
N6A C11A 1.149(2) . ?
N6B C11B 1.148(3) . ?
N7 C12 1.148(3) . ?
N7A C12A 1.144(3) . ?
N7B C12B 1.152(3) . ?
C1 C7 1.371(3) . ?
C1A C7A 1.375(3) . ?
C1B C7B 1.371(2) . ?
C2 C6 1.463(2) . ?
C2A C6A 1.469(2) . ?
C2B C6B 1.467(2) . ?
C3 C5 1.467(2) . ?
C3A C5A 1.462(2) . ?
C3B C5B 1.466(2) . ?
C4 C10 1.372(3) . ?
C4A C10A 1.365(3) . ?
C4B C10B 1.368(3) . ?
C5 C6 1.352(3) . ?
C5A C6A 1.343(3) . ?
C5B C6B 1.347(2) . ?
C7 C8 1.426(3) . ?
C7 C9 1.428(3) . ?
C7A C8A 1.431(3) . ?
C7A C9A 1.434(3) . ?
C7B C8B 1.428(3) . ?
C7B C9B 1.429(3) . ?
C10 C11 1.430(3) . ?
C10 C12 1.433(3) . ?
C10A C11A 1.425(3) . ?
C10A C12A 1.435(3) . ?
C10B C11B 1.432(3) . ?
C10B C12B 1.432(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(3) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.525(3) . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C13B C14B 1.514(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.527(3) . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C14B C15B 1.524(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.520(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.532(3) . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C15B C16B 1.523(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(3) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.523(3) . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C16B C17B 1.521(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(3) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.518(3) . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C17B C18B 1.517(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
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
C6 S1 C1 88.20(8) . . ?
C6A S1A C1A 87.93(9) . . ?
C6B S1B C1B 88.28(8) . . ?
C6C S1C C1C 87.97(8) . . ?
C5C S2C C4C 88.26(8) . . ?
C2C N1C C1C 107.74(15) . . ?
C2C N2C C13C 126.10(14) . . ?
C3C N2C C2C 105.88(14) . . ?
C3C N2C C13C 127.86(14) . . ?
C3C N3C C4C 107.65(15) . . ?
N1C C1C S1C 116.33(13) . . ?
C7C C1C S1C 122.90(14) . . ?
C7C C1C N1C 120.77(16) . . ?
N1C C2C N2C 129.84(17) . . ?
N1C C2C C6C 119.66(16) . . ?
N2C C2C C6C 110.51(15) . . ?
N2C C3C C5C 110.15(15) . . ?
N3C C3C N2C 130.34(16) . . ?
N3C C3C C5C 119.50(15) . . ?
N3C C4C S2C 116.21(12) . . ?
C10C C4C S2C 119.91(14) . . ?
C10C C4C N3C 123.86(16) . . ?
C3C C5C S2C 108.31(12) . . ?
C6C C5C S2C 144.63(15) . . ?
C6C C5C C3C 107.06(15) . . ?
C2C C6C S1C 108.28(12) . . ?
C5C C6C S1C 145.37(15) . . ?
C5C C6C C2C 106.35(15) . . ?
C1C C7C C8C 122.47(17) . . ?
C1C C7C C9C 119.20(16) . . ?
C8C C7C C9C 118.26(16) . . ?
N4C C8C C7C 179.4(2) . . ?
N5C C9C C7C 177.7(2) . . ?
C4C C10C C11C 119.63(16) . . ?
C4C C10C C12C 122.59(16) . . ?
C12C C10C C11C 117.76(15) . . ?
N6C C11C C10C 177.61(19) . . ?
N7C C12C C10C 177.39(19) . . ?
N2C C13C H13G 109.3 . . ?
N2C C13C H13H 109.3 . . ?
N2C C13C C14C 111.72(15) . . ?
H13G C13C H13H 107.9 . . ?
C14C C13C H13G 109.3 . . ?
C14C C13C H13H 109.3 . . ?
C13C C14C H14G 109.1 . . ?
C13C C14C H14H 109.1 . . ?
C13C C14C C15C 112.38(15) . . ?
H14G C14C H14H 107.9 . . ?
C15C C14C H14G 109.1 . . ?
C15C C14C H14H 109.1 . . ?
C14C C15C H15G 108.6 . . ?
C14C C15C H15H 108.6 . . ?
H15G C15C H15H 107.6 . . ?
C16C C15C C14C 114.49(16) . . ?
C16C C15C H15G 108.6 . . ?
C16C C15C H15H 108.6 . . ?
C15C C16C H16G 109.0 . . ?
C15C C16C H16H 109.0 . . ?
H16G C16C H16H 107.8 . . ?
C17C C16C C15C 113.00(16) . . ?
C17C C16C H16G 109.0 . . ?
C17C C16C H16H 109.0 . . ?
C16C C17C H17G 108.8 . . ?
C16C C17C H17H 108.8 . . ?
H17G C17C H17H 107.7 . . ?
C18C C17C C16C 113.93(18) . . ?
C18C C17C H17G 108.8 . . ?
C18C C17C H17H 108.8 . . ?
C17C C18C H18J 109.5 . . ?
C17C C18C H18K 109.5 . . ?
C17C C18C H18L 109.5 . . ?
H18J C18C H18K 109.5 . . ?
H18J C18C H18L 109.5 . . ?
H18K C18C H18L 109.5 . . ?
C5 S2 C4 87.98(8) . . ?
C5A S2A C4A 88.12(8) . . ?
C5B S2B C4B 87.97(8) . . ?
C2 N1 C1 107.23(15) . . ?
C2A N1A C1A 107.29(15) . . ?
C2B N1B C1B 107.72(14) . . ?
C2 N2 C3 106.07(14) . . ?
C2 N2 C13 126.08(15) . . ?
C3 N2 C13 127.81(15) . . ?
C2A N2A C13A 128.13(15) . . ?
C3A N2A C2A 105.89(14) . . ?
C3A N2A C13A 125.94(15) . . ?
C2B N2B C3B 106.12(14) . . ?
C2B N2B C13B 126.00(14) . . ?
C3B N2B C13B 127.88(14) . . ?
C3 N3 C4 107.26(15) . . ?
C3A N3A C4A 107.41(15) . . ?
C3B N3B C4B 107.71(15) . . ?
N1 C1 S1 116.34(13) . . ?
C7 C1 S1 119.96(14) . . ?
C7 C1 N1 123.69(16) . . ?
N1A C1A S1A 116.95(13) . . ?
C7A C1A S1A 121.88(15) . . ?
C7A C1A N1A 121.16(17) . . ?
N1B C1B S1B 116.21(12) . . ?
C7B C1B S1B 120.03(14) . . ?
C7B C1B N1B 123.73(16) . . ?
N1 C2 N2 129.87(17) . . ?
N1 C2 C6 119.77(16) . . ?
N2 C2 C6 110.36(15) . . ?
N1A C2A N2A 130.09(17) . . ?
N1A C2A C6A 119.61(16) . . ?
N2A C2A C6A 110.29(15) . . ?
N1B C2B N2B 130.21(16) . . ?
N1B C2B C6B 119.62(15) . . ?
N2B C2B C6B 110.16(14) . . ?
N2 C3 C5 110.14(15) . . ?
N3 C3 N2 130.25(16) . . ?
N3 C3 C5 119.61(16) . . ?
N2A C3A C5A 110.33(15) . . ?
N3A C3A N2A 129.92(17) . . ?
N3A C3A C5A 119.75(16) . . ?
N2B C3B C5B 110.25(14) . . ?
N3B C3B N2B 130.29(16) . . ?
N3B C3B C5B 119.45(15) . . ?
N3 C4 S2 116.76(13) . . ?
C10 C4 S2 121.71(14) . . ?
C10 C4 N3 121.53(16) . . ?
N3A C4A S2A 116.30(13) . . ?
C10A C4A S2A 120.12(14) . . ?
C10A C4A N3A 123.48(16) . . ?
N3B C4B S2B 116.47(13) . . ?
C10B C4B S2B 121.27(14) . . ?
C10B C4B N3B 122.25(16) . . ?
C3 C5 S2 108.38(13) . . ?
C6 C5 S2 145.11(15) . . ?
C6 C5 C3 106.50(15) . . ?
C3A C5A S2A 108.33(13) . . ?
C6A C5A S2A 144.56(15) . . ?
C6A C5A C3A 107.12(16) . . ?
C3B C5B S2B 108.39(12) . . ?
C6B C5B S2B 144.97(14) . . ?
C6B C5B C3B 106.64(15) . . ?
C2 C6 S1 108.43(13) . . ?
C5 C6 S1 144.63(15) . . ?
C5 C6 C2 106.92(15) . . ?
C2A C6A S1A 108.21(13) . . ?
C5A C6A S1A 145.43(15) . . ?
C5A C6A C2A 106.36(16) . . ?
C2B C6B S1B 108.14(12) . . ?
C5B C6B S1B 145.04(14) . . ?
C5B C6B C2B 106.82(15) . . ?
C1 C7 C8 119.52(17) . . ?
C1 C7 C9 121.82(17) . . ?
C8 C7 C9 118.53(16) . . ?
C1A C7A C8A 121.15(17) . . ?
C1A C7A C9A 119.91(17) . . ?
C8A C7A C9A 118.93(16) . . ?
C1B C7B C8B 119.70(16) . . ?
C1B C7B C9B 121.72(16) . . ?
C8B C7B C9B 118.51(15) . . ?
N4 C8 C7 177.74(19) . . ?
N4A C8A C7A 178.5(2) . . ?
N4B C8B C7B 177.85(19) . . ?
N5 C9 C7 177.1(2) . . ?
N5A C9A C7A 178.9(2) . . ?
N5B C9B C7B 177.95(19) . . ?
C4 C10 C11 121.34(16) . . ?
C4 C10 C12 120.06(16) . . ?
C11 C10 C12 118.60(16) . . ?
C4A C10A C11A 120.18(16) . . ?
C4A C10A C12A 121.11(17) . . ?
C11A C10A C12A 118.50(16) . . ?
C4B C10B C11B 121.22(17) . . ?
C4B C10B C12B 121.72(16) . . ?
C11B C10B C12B 117.03(16) . . ?
N6 C11 C10 178.73(18) . . ?
N6A C11A C10A 177.34(19) . . ?
N6B C11B C10B 179.1(2) . . ?
N7 C12 C10 178.45(19) . . ?
N7A C12A C10A 178.5(2) . . ?
N7B C12B C10B 176.37(19) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 C14 110.92(15) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N2A C13A H13C 109.2 . . ?
N2A C13A H13D 109.2 . . ?
N2A C13A C14A 112.06(15) . . ?
H13C C13A H13D 107.9 . . ?
C14A C13A H13C 109.2 . . ?
C14A C13A H13D 109.2 . . ?
N2B C13B H13E 109.4 . . ?
N2B C13B H13F 109.4 . . ?
N2B C13B C14B 111.29(14) . . ?
H13E C13B H13F 108.0 . . ?
C14B C13B H13E 109.4 . . ?
C14B C13B H13F 109.4 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 C15 114.35(16) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13A C14A H14C 108.9 . . ?
C13A C14A H14D 108.9 . . ?
C13A C14A C15A 113.21(16) . . ?
H14C C14A H14D 107.7 . . ?
C15A C14A H14C 108.9 . . ?
C15A C14A H14D 108.9 . . ?
C13B C14B H14E 108.8 . . ?
C13B C14B H14F 108.8 . . ?
C13B C14B C15B 113.61(15) . . ?
H14E C14B H14F 107.7 . . ?
C15B C14B H14E 108.8 . . ?
C15B C14B H14F 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.71(17) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14A C15A H15C 108.7 . . ?
C14A C15A H15D 108.7 . . ?
C14A C15A C16A 114.08(17) . . ?
H15C C15A H15D 107.6 . . ?
C16A C15A H15C 108.7 . . ?
C16A C15A H15D 108.7 . . ?
C14B C15B H15E 109.3 . . ?
C14B C15B H15F 109.3 . . ?
H15E C15B H15F 108.0 . . ?
C16B C15B C14B 111.57(15) . . ?
C16B C15B H15E 109.3 . . ?
C16B C15B H15F 109.3 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.53(17) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15A C16A H16C 108.8 . . ?
C15A C16A H16D 108.8 . . ?
H16C C16A H16D 107.7 . . ?
C17A C16A C15A 113.90(17) . . ?
C17A C16A H16C 108.8 . . ?
C17A C16A H16D 108.8 . . ?
C15B C16B H16E 108.8 . . ?
C15B C16B H16F 108.8 . . ?
H16E C16B H16F 107.7 . . ?
C17B C16B C15B 113.96(16) . . ?
C17B C16B H16E 108.8 . . ?
C17B C16B H16F 108.8 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.06(17) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16A C17A H17C 109.0 . . ?
C16A C17A H17D 109.0 . . ?
H17C C17A H17D 107.8 . . ?
C18A C17A C16A 112.89(17) . . ?
C18A C17A H17C 109.0 . . ?
C18A C17A H17D 109.0 . . ?
C16B C17B H17E 108.7 . . ?
C16B C17B H17F 108.7 . . ?
H17E C17B H17F 107.6 . . ?
C18B C17B C16B 114.31(17) . . ?
C18B C17B H17E 108.7 . . ?
C18B C17B H17F 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
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
S1 C1 C7 C8 4.0(2) . . . . ?
S1 C1 C7 C9 -171.82(13) . . . . ?
S1A C1A C7A C8A -0.8(2) . . . . ?
S1A C1A C7A C9A 177.99(14) . . . . ?
S1B C1B C7B C8B 2.7(2) . . . . ?
S1B C1B C7B C9B -174.30(13) . . . . ?
S1C C1C C7C C8C 0.2(3) . . . . ?
S1C C1C C7C C9C 176.95(14) . . . . ?
S2C C4C C10C C11C 0.9(2) . . . . ?
S2C C4C C10C C12C 179.07(13) . . . . ?
S2C C5C C6C S1C -1.4(4) . . . . ?
S2C C5C C6C C2C 178.2(2) . . . . ?
N1C C1C C7C C8C -179.02(17) . . . . ?
N1C C1C C7C C9C -2.3(3) . . . . ?
N1C C2C C6C S1C 2.1(2) . . . . ?
N1C C2C C6C C5C -177.66(16) . . . . ?
N2C C2C C6C S1C -178.29(12) . . . . ?
N2C C2C C6C C5C 2.0(2) . . . . ?
N2C C3C C5C S2C -178.61(12) . . . . ?
N2C C3C C5C C6C 1.5(2) . . . . ?
N2C C13C C14C C15C -176.76(14) . . . . ?
N3C C3C C5C S2C 2.2(2) . . . . ?
N3C C3C C5C C6C -177.74(16) . . . . ?
N3C C4C C10C C11C -177.17(16) . . . . ?
N3C C4C C10C C12C 1.0(3) . . . . ?
C1C S1C C6C C2C -1.53(13) . . . . ?
C1C S1C C6C C5C 178.0(3) . . . . ?
C1C N1C C2C N2C 179.14(18) . . . . ?
C1C N1C C2C C6C -1.3(2) . . . . ?
C2C N1C C1C S1C -0.08(19) . . . . ?
C2C N1C C1C C7C 179.22(17) . . . . ?
C2C N2C C3C N3C 178.89(18) . . . . ?
C2C N2C C3C C5C -0.24(19) . . . . ?
C2C N2C C13C C14C -59.2(2) . . . . ?
C3C N2C C2C N1C 178.58(18) . . . . ?
C3C N2C C2C C6C -1.04(19) . . . . ?
C3C N2C C13C C14C 115.45(19) . . . . ?
C3C N3C C4C S2C -1.71(18) . . . . ?
C3C N3C C4C C10C 176.44(17) . . . . ?
C3C C5C C6C S1C 178.5(2) . . . . ?
C3C C5C C6C C2C -2.02(19) . . . . ?
C4C S2C C5C C3C -2.36(13) . . . . ?
C4C S2C C5C C6C 177.5(3) . . . . ?
C4C N3C C3C N2C -179.37(17) . . . . ?
C4C N3C C3C C5C -0.3(2) . . . . ?
C5C S2C C4C N3C 2.53(14) . . . . ?
C5C S2C C4C C10C -175.70(16) . . . . ?
C6C S1C C1C N1C 1.04(14) . . . . ?
C6C S1C C1C C7C -178.24(17) . . . . ?
C13C N2C C2C N1C -5.8(3) . . . . ?
C13C N2C C2C C6C 174.60(16) . . . . ?
C13C N2C C3C N3C 3.4(3) . . . . ?
C13C N2C C3C C5C -175.77(16) . . . . ?
C13C C14C C15C C16C -76.1(2) . . . . ?
C14C C15C C16C C17C -175.38(17) . . . . ?
C15C C16C C17C C18C 167.84(19) . . . . ?
S2 C4 C10 C11 2.5(2) . . . . ?
S2 C4 C10 C12 -176.58(13) . . . . ?
S2 C5 C6 S1 1.6(4) . . . . ?
S2 C5 C6 C2 179.86(19) . . . . ?
S2A C4A C10A C11A -2.0(2) . . . . ?
S2A C4A C10A C12A 172.64(13) . . . . ?
S2A C5A C6A S1A -0.3(4) . . . . ?
S2A C5A C6A C2A 178.86(19) . . . . ?
S2B C4B C10B C11B 0.1(2) . . . . ?
S2B C4B C10B C12B -177.58(14) . . . . ?
S2B C5B C6B S1B 0.8(4) . . . . ?
S2B C5B C6B C2B -179.8(2) . . . . ?
N1 C1 C7 C8 -177.46(16) . . . . ?
N1 C1 C7 C9 6.8(3) . . . . ?
N1 C2 C6 S1 -1.8(2) . . . . ?
N1 C2 C6 C5 179.23(16) . . . . ?
N1A C1A C7A C8A -179.76(16) . . . . ?
N1A C1A C7A C9A -1.0(3) . . . . ?
N1A C2A C6A S1A 0.7(2) . . . . ?
N1A C2A C6A C5A -178.80(16) . . . . ?
N1B C1B C7B C8B -179.46(16) . . . . ?
N1B C1B C7B C9B 3.5(3) . . . . ?
N1B C2B C6B S1B -1.5(2) . . . . ?
N1B C2B C6B C5B 178.84(16) . . . . ?
N2 C2 C6 S1 178.18(12) . . . . ?
N2 C2 C6 C5 -0.79(19) . . . . ?
N2 C3 C5 S2 179.57(12) . . . . ?
N2 C3 C5 C6 -1.22(19) . . . . ?
N2 C13 C14 C15 -65.8(2) . . . . ?
N2A C2A C6A S1A -179.47(12) . . . . ?
N2A C2A C6A C5A 1.1(2) . . . . ?
N2A C3A C5A S2A -179.15(12) . . . . ?
N2A C3A C5A C6A 0.8(2) . . . . ?
N2A C13A C14A C15A 69.6(2) . . . . ?
N2B C2B C6B S1B 179.20(12) . . . . ?
N2B C2B C6B C5B -0.4(2) . . . . ?
N2B C3B C5B S2B 179.48(12) . . . . ?
N2B C3B C5B C6B -0.9(2) . . . . ?
N2B C13B C14B C15B -66.82(19) . . . . ?
N3 C3 C5 S2 -0.5(2) . . . . ?
N3 C3 C5 C6 178.70(16) . . . . ?
N3 C4 C10 C11 -177.66(15) . . . . ?
N3 C4 C10 C12 3.3(3) . . . . ?
N3A C3A C5A S2A 1.8(2) . . . . ?
N3A C3A C5A C6A -178.28(16) . . . . ?
N3A C4A C10A C11A -178.07(16) . . . . ?
N3A C4A C10A C12A -3.5(3) . . . . ?
N3B C3B C5B S2B -0.7(2) . . . . ?
N3B C3B C5B C6B 178.90(16) . . . . ?
N3B C4B C10B C11B 179.03(16) . . . . ?
N3B C4B C10B C12B 1.3(3) . . . . ?
C1 S1 C6 C2 1.15(12) . . . . ?
C1 S1 C6 C5 179.4(2) . . . . ?
C1 N1 C2 N2 -178.61(17) . . . . ?
C1 N1 C2 C6 1.4(2) . . . . ?
C1A S1A C6A C2A -0.77(12) . . . . ?
C1A S1A C6A C5A 178.3(3) . . . . ?
C1A N1A C2A N2A -179.87(17) . . . . ?
C1A N1A C2A C6A 0.0(2) . . . . ?
C1B S1B C6B C2B 1.52(12) . . . . ?
C1B S1B C6B C5B -179.1(3) . . . . ?
C1B N1B C2B N2B 179.52(17) . . . . ?
C1B N1B C2B C6B 0.4(2) . . . . ?
C2 N1 C1 S1 -0.36(18) . . . . ?
C2 N1 C1 C7 -178.98(17) . . . . ?
C2 N2 C3 N3 -179.20(18) . . . . ?
C2 N2 C3 C5 0.71(19) . . . . ?
C2 N2 C13 C14 -78.4(2) . . . . ?
C2A N1A C1A S1A -0.63(18) . . . . ?
C2A N1A C1A C7A 178.40(16) . . . . ?
C2A N2A C3A N3A 178.84(18) . . . . ?
C2A N2A C3A C5A -0.13(18) . . . . ?
C2A N2A C13A C14A -97.7(2) . . . . ?
C2B N1B C1B S1B 0.90(18) . . . . ?
C2B N1B C1B C7B -177.00(17) . . . . ?
C2B N2B C3B N3B -179.16(18) . . . . ?
C2B N2B C3B C5B 0.59(19) . . . . ?
C2B N2B C13B C14B -64.9(2) . . . . ?
C3 N2 C2 N1 180.00(18) . . . . ?
C3 N2 C2 C6 0.02(19) . . . . ?
C3 N2 C13 C14 99.0(2) . . . . ?
C3 N3 C4 S2 -0.89(18) . . . . ?
C3 N3 C4 C10 179.27(16) . . . . ?
C3 C5 C6 S1 -177.14(19) . . . . ?
C3 C5 C6 C2 1.16(18) . . . . ?
C3A N2A C2A N1A 179.30(18) . . . . ?
C3A N2A C2A C6A -0.54(19) . . . . ?
C3A N2A C13A C14A 79.7(2) . . . . ?
C3A N3A C4A S2A -2.53(18) . . . . ?
C3A N3A C4A C10A 173.71(17) . . . . ?
C3A C5A C6A S1A 179.8(2) . . . . ?
C3A C5A C6A C2A -1.08(19) . . . . ?
C3B N2B C2B N1B -179.30(18) . . . . ?
C3B N2B C2B C6B -0.11(19) . . . . ?
C3B N2B C13B C14B 115.00(19) . . . . ?
C3B N3B C4B S2B 0.77(19) . . . . ?
C3B N3B C4B C10B -178.22(17) . . . . ?
C3B C5B C6B S1B -178.6(2) . . . . ?
C3B C5B C6B C2B 0.76(19) . . . . ?
C4 S2 C5 C3 -0.04(12) . . . . ?
C4 S2 C5 C6 -178.7(2) . . . . ?
C4 N3 C3 N2 -179.21(17) . . . . ?
C4 N3 C3 C5 0.9(2) . . . . ?
C4A S2A C5A C3A -2.45(12) . . . . ?
C4A S2A C5A C6A 177.6(2) . . . . ?
C4A N3A C3A N2A -178.43(17) . . . . ?
C4A N3A C3A C5A 0.5(2) . . . . ?
C4B S2B C5B C3B 0.89(13) . . . . ?
C4B S2B C5B C6B -178.5(3) . . . . ?
C4B N3B C3B N2B 179.72(18) . . . . ?
C4B N3B C3B C5B 0.0(2) . . . . ?
C5 S2 C4 N3 0.54(14) . . . . ?
C5 S2 C4 C10 -179.62(16) . . . . ?
C5A S2A C4A N3A 3.06(14) . . . . ?
C5A S2A C4A C10A -173.31(15) . . . . ?
C5B S2B C4B N3B -1.02(14) . . . . ?
C5B S2B C4B C10B 177.97(16) . . . . ?
C6 S1 C1 N1 -0.54(14) . . . . ?
C6 S1 C1 C7 178.14(15) . . . . ?
C6A S1A C1A N1A 0.87(14) . . . . ?
C6A S1A C1A C7A -178.15(16) . . . . ?
C6B S1B C1B N1B -1.52(14) . . . . ?
C6B S1B C1B C7B 176.46(15) . . . . ?
C13 N2 C2 N1 -2.1(3) . . . . ?
C13 N2 C2 C6 177.91(16) . . . . ?
C13 N2 C3 N3 3.0(3) . . . . ?
C13 N2 C3 C5 -177.13(16) . . . . ?
C13 C14 C15 C16 -68.9(2) . . . . ?
C13A N2A C2A N1A -2.9(3) . . . . ?
C13A N2A C2A C6A 177.24(16) . . . . ?
C13A N2A C3A N3A 1.0(3) . . . . ?
C13A N2A C3A C5A -177.98(16) . . . . ?
C13A C14A C15A C16A 179.26(17) . . . . ?
C13B N2B C2B N1B 0.6(3) . . . . ?
C13B N2B C2B C6B 179.78(15) . . . . ?
C13B N2B C3B N3B 0.9(3) . . . . ?
C13B N2B C3B C5B -179.30(16) . . . . ?
C13B C14B C15B C16B 178.08(15) . . . . ?
C14 C15 C16 C17 -175.69(17) . . . . ?
C14A C15A C16A C17A 69.6(2) . . . . ?
C14B C15B C16B C17B -179.31(16) . . . . ?
C15 C16 C17 C18 -77.0(2) . . . . ?
C15A C16A C17A C18A 171.07(19) . . . . ?
C15B C16B C17B C18B -62.5(2) . . . . ?
_shelx_res_file
;
TITL str0040lt100k_a.res in P-1
str0040lt100k.res
created by SHELXL-2018/3 at 16:14:57 on 12-Sep-2018
REM Old TITL str0040lt100k in P-1
REM SHELXT solution in P-1: R1 0.109, Rweak 0.034, Alpha 0.077
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C2A C5C N1C
CELL 1.54184 15.8211 15.8245 16.6689 79.74 66.715 73.107
ZERR 8 0.0003 0.0003 0.0002 0.001 0.002 0.002
LATT 1
SFAC C H N S
UNIT 144 104 56 16
L.S. 9
PLAN 20
SIZE 0.015 0.065 0.1
BOND $h
LIST 4
conf
fmap 2
acta
SHEL 100 0.81
OMIT 5 8 19
OMIT 3 2 19
OMIT 2 1 19
OMIT 7 8 20
OMIT 2 -1 18
OMIT 2 3 18
OMIT 7 7 20
OMIT 2 2 19
OMIT 8 8 20
OMIT 3 9 17
OMIT 2 3 19
OMIT 9 8 20
OMIT 2 4 19
OMIT 6 9 19
OMIT 2 4 18
OMIT 2 0 18
OMIT 6 5 20
OMIT 1 5 19
OMIT 6 4 20
OMIT -3 3 17
OMIT 6 0 20
OMIT 8 7 20
OMIT 5 6 20
OMIT 3 4 20
OMIT 9 7 20
OMIT 12 7 19
OMIT 2 1 18
OMIT 13 8 19
OMIT 1 4 19
OMIT 5 -3 10
OMIT 0 3 19
OMIT 7 5 20
OMIT 2 2 18
OMIT 6 3 20
OMIT 9 10 18
OMIT -2 4 17
OMIT 9 6 19
OMIT 13 9 19
OMIT -2 2 18
OMIT 4 7 18
OMIT 6 1 20
OMIT 3 9 18
OMIT 10 8 20
OMIT -3 2 17
OMIT 9 9 18
OMIT 5 7 19
OMIT 5 6 19
OMIT 7 10 19
OMIT 9 -11 9
OMIT -2 3 17
REM
REM
REM
WGHT 0.069800 1.062400
FVAR 1.34356
S1 4 0.982299 0.586875 0.296028 11.00000 0.01855 0.01520 =
0.01237 -0.00174 -0.00570 -0.00144
S1A 4 0.886713 0.442722 0.014367 11.00000 0.01712 0.01765 =
0.01040 -0.00091 -0.00408 -0.00049
S1B 4 0.458851 0.435074 0.713969 11.00000 0.01834 0.01619 =
0.00811 -0.00257 -0.00121 -0.00479
S1C 4 0.408571 0.619717 1.050135 11.00000 0.01721 0.01900 =
0.00837 -0.00256 -0.00046 -0.00524
S2C 4 0.553317 0.567052 0.787214 11.00000 0.01820 0.01609 =
0.00835 -0.00295 -0.00076 -0.00470
N1C 3 0.502279 0.738954 1.046107 11.00000 0.01797 0.01722 =
0.01071 -0.00223 -0.00305 -0.00272
N2C 3 0.599043 0.737628 0.891609 11.00000 0.01788 0.01591 =
0.00966 -0.00284 -0.00117 -0.00442
N3C 3 0.657124 0.687446 0.745697 11.00000 0.01592 0.01498 =
0.00930 -0.00325 -0.00223 -0.00065
N4C 3 0.264485 0.627776 1.293668 11.00000 0.02547 0.03679 =
0.01864 0.00368 -0.00282 -0.00892
N5C 3 0.442097 0.812263 1.253453 11.00000 0.02868 0.02875 =
0.01932 -0.00850 -0.00479 -0.00417
N6C 3 0.618906 0.499972 0.572441 11.00000 0.02217 0.02262 =
0.01200 -0.00417 -0.00214 -0.00526
N7C 3 0.793544 0.692302 0.506956 11.00000 0.02046 0.02229 =
0.01604 -0.00091 -0.00156 -0.00270
C1C 1 0.434171 0.695174 1.100144 11.00000 0.01658 0.01678 =
0.01237 -0.00126 -0.00344 -0.00130
C2C 1 0.532350 0.712628 0.968084 11.00000 0.01570 0.01599 =
0.01025 -0.00247 -0.00219 -0.00049
C3C 1 0.605421 0.688083 0.829029 11.00000 0.01578 0.01386 =
0.00918 -0.00113 -0.00404 0.00037
C4C 1 0.636805 0.626321 0.711445 11.00000 0.01570 0.01381 =
0.01167 -0.00086 -0.00307 -0.00079
C5C 1 0.540590 0.629416 0.867609 11.00000 0.01493 0.01477 =
0.01219 -0.00294 -0.00259 -0.00018
C6C 1 0.494011 0.645899 0.952787 11.00000 0.01492 0.01534 =
0.01220 -0.00128 -0.00367 -0.00154
C7C 1 0.390130 0.709218 1.187728 11.00000 0.01705 0.01918 =
0.01033 -0.00293 -0.00260 -0.00098
C8C 1 0.320127 0.664053 1.246248 11.00000 0.01919 0.02265 =
0.01086 -0.00345 -0.00356 0.00041
C9C 1 0.418326 0.767741 1.223296 11.00000 0.01869 0.02179 =
0.01063 -0.00415 -0.00104 0.00096
C10C 1 0.674363 0.611206 0.624562 11.00000 0.01496 0.01499 =
0.01175 -0.00218 -0.00240 -0.00073
C11C 1 0.645437 0.548885 0.594710 11.00000 0.01588 0.01826 =
0.00861 -0.00138 -0.00047 -0.00060
C12C 1 0.740189 0.657238 0.560718 11.00000 0.01798 0.01481 =
0.00971 -0.00415 -0.00336 0.00175
C13C 1 0.647116 0.808491 0.879742 11.00000 0.01946 0.01656 =
0.01126 -0.00265 -0.00216 -0.00448
AFIX 23
H13G 2 0.690921 0.812182 0.819651 11.00000 -1.20000
H13H 2 0.683538 0.794002 0.917560 11.00000 -1.20000
AFIX 0
C14C 1 0.576633 0.897831 0.900840 11.00000 0.02170 0.01745 =
0.01761 -0.00399 -0.00406 -0.00137
AFIX 23
H14G 2 0.535110 0.894919 0.961861 11.00000 -1.20000
H14H 2 0.537731 0.910545 0.865420 11.00000 -1.20000
AFIX 0
C15C 1 0.625594 0.972914 0.883912 11.00000 0.02880 0.01797 =
0.02142 -0.00176 -0.00736 -0.00313
AFIX 23
H15G 2 0.677342 0.966867 0.827529 11.00000 -1.20000
H15H 2 0.580582 1.028798 0.880440 11.00000 -1.20000
AFIX 0
C16C 1 0.664766 0.976093 0.953204 11.00000 0.02555 0.01866 =
0.02262 -0.00358 -0.00736 -0.00232
AFIX 23
H16G 2 0.614306 0.977574 1.010340 11.00000 -1.20000
H16H 2 0.713838 0.922469 0.953386 11.00000 -1.20000
AFIX 0
C17C 1 0.705901 1.055888 0.938132 11.00000 0.04070 0.02167 =
0.03588 -0.00142 -0.01694 -0.00789
AFIX 23
H17G 2 0.764367 1.047864 0.887253 11.00000 -1.20000
H17H 2 0.661720 1.108283 0.925221 11.00000 -1.20000
AFIX 0
C18C 1 0.726279 1.071337 1.015308 11.00000 0.04464 0.02974 =
0.04848 -0.01102 -0.02072 -0.00823
AFIX 137
H18J 2 0.755750 1.120055 0.999990 11.00000 -1.50000
H18K 2 0.768053 1.018999 1.030106 11.00000 -1.50000
H18L 2 0.667920 1.084728 1.064635 11.00000 -1.50000
AFIX 0
S2 4 1.109297 0.545007 0.480342 11.00000 0.01668 0.01380 =
0.01054 -0.00156 -0.00361 -0.00078
S2A 4 1.029446 0.404286 0.185932 11.00000 0.01981 0.01488 =
0.01279 -0.00060 -0.00650 -0.00193
S2B 4 0.598747 0.388378 0.449495 11.00000 0.01716 0.01737 =
0.00837 -0.00165 -0.00090 -0.00452
N1 3 0.921206 0.764213 0.302422 11.00000 0.01748 0.01750 =
0.01257 -0.00097 -0.00394 -0.00237
N1A 3 0.928752 0.270182 -0.013978 11.00000 0.01847 0.01965 =
0.01072 -0.00153 -0.00306 -0.00226
N1B 3 0.347753 0.321798 0.752100 11.00000 0.01661 0.01338 =
0.00982 -0.00240 -0.00287 -0.00098
N2 3 0.979261 0.774886 0.413475 11.00000 0.02011 0.01288 =
0.01524 -0.00092 -0.00702 -0.00192
N2A 3 1.016737 0.213349 0.082440 11.00000 0.01891 0.01543 =
0.01323 -0.00145 -0.00476 -0.00069
N2B 3 0.404250 0.274204 0.605628 11.00000 0.01693 0.01449 =
0.00862 -0.00196 -0.00150 -0.00304
N3 3 1.058881 0.716001 0.516665 11.00000 0.01801 0.01601 =
0.01284 -0.00055 -0.00445 -0.00230
N3A 3 1.084722 0.226411 0.185151 11.00000 0.01626 0.01645 =
0.01089 -0.00091 -0.00280 -0.00160
N3B 3 0.502140 0.272570 0.450977 11.00000 0.01768 0.01550 =
0.01114 -0.00235 -0.00254 -0.00109
N4 3 0.893540 0.561514 0.137521 11.00000 0.02392 0.02255 =
0.01675 -0.00354 -0.00844 0.00043
N4A 3 0.756325 0.527166 -0.136214 11.00000 0.02201 0.03013 =
0.01863 0.00288 -0.00448 -0.00387
N4B 3 0.384625 0.505971 0.928883 11.00000 0.02281 0.02689 =
0.01190 -0.00570 -0.00180 -0.00611
N5 3 0.822074 0.853833 0.130248 11.00000 0.02769 0.02577 =
0.01940 0.00018 -0.00604 0.00126
N5A 3 0.844120 0.237980 -0.171121 11.00000 0.03619 0.03405 =
0.02655 -0.00998 -0.01497 -0.00090
N5B 3 0.216839 0.306764 0.989434 11.00000 0.02193 0.02801 =
0.01515 0.00204 -0.00315 -0.00563
N6 3 1.240133 0.458974 0.630574 11.00000 0.02429 0.02462 =
0.01659 0.00082 -0.00538 -0.00182
N6A 3 1.107629 0.429088 0.353179 11.00000 0.02149 0.02212 =
0.01580 -0.00284 -0.00681 -0.00097
N6B 3 0.741246 0.390703 0.213161 11.00000 0.02587 0.03277 =
0.02068 0.00320 -0.00235 -0.00527
N7 3 1.130556 0.742239 0.686470 11.00000 0.02609 0.02439 =
0.01993 -0.00349 -0.00539 -0.00692
N7A 3 1.180952 0.135829 0.355699 11.00000 0.02523 0.02605 =
0.02299 0.00306 -0.00781 -0.00174
N7B 3 0.572140 0.208584 0.229450 11.00000 0.03133 0.02216 =
0.01871 -0.00461 -0.00695 -0.00254
C1 1 0.923666 0.693763 0.262793 11.00000 0.01316 0.01795 =
0.01196 0.00022 -0.00097 -0.00133
C1A 1 0.883728 0.354313 -0.036156 11.00000 0.01498 0.02298 =
0.01009 -0.00167 0.00024 -0.00282
C1B 1 0.370631 0.379635 0.787811 11.00000 0.01448 0.01449 =
0.01139 0.00007 -0.00229 -0.00030
C2 1 0.964444 0.732356 0.357339 11.00000 0.01416 0.01609 =
0.01121 -0.00019 -0.00120 -0.00293
C2A 1 0.965043 0.277392 0.041149 11.00000 0.01556 0.02009 =
0.00805 -0.00169 0.00049 -0.00346
C2B 1 0.400022 0.321199 0.669189 11.00000 0.01502 0.01139 =
0.01022 -0.00115 -0.00405 -0.00029
C3 1 1.028780 0.710115 0.456610 11.00000 0.01612 0.01489 =
0.01274 -0.00138 -0.00170 -0.00383
C3A 1 1.038263 0.257222 0.132751 11.00000 0.01530 0.01841 =
0.00877 -0.00105 -0.00090 -0.00331
C3B 1 0.472203 0.297783 0.529790 11.00000 0.01516 0.01323 =
0.00944 -0.00180 -0.00240 -0.00008
C4 1 1.105666 0.631690 0.537134 11.00000 0.01484 0.01663 =
0.01118 -0.00202 0.00010 -0.00293
C4A 1 1.084920 0.297432 0.222207 11.00000 0.01494 0.01596 =
0.01213 0.00014 -0.00104 -0.00178
C4B 1 0.570888 0.315772 0.397954 11.00000 0.01644 0.01423 =
0.01357 -0.00089 -0.00448 0.00027
C5 1 1.046723 0.623331 0.425268 11.00000 0.01452 0.01404 =
0.01129 -0.00035 -0.00114 -0.00201
C5A 1 0.998914 0.352535 0.122746 11.00000 0.01598 0.01716 =
0.01072 -0.00048 -0.00131 -0.00311
C5B 1 0.513285 0.361743 0.546408 11.00000 0.01546 0.01325 =
0.01076 -0.00104 -0.00269 -0.00163
C6 1 1.005940 0.637152 0.364974 11.00000 0.01488 0.01393 =
0.01240 -0.00112 -0.00153 -0.00236
C6A 1 0.952848 0.365314 0.067353 11.00000 0.01590 0.01654 =
0.01067 -0.00026 -0.00108 -0.00181
C6B 1 0.468348 0.376715 0.631944 11.00000 0.01496 0.01354 =
0.01223 -0.00106 -0.00299 -0.00203
C7 1 0.885923 0.702353 0.199701 11.00000 0.01718 0.02019 =
0.01269 -0.00206 -0.00287 -0.00158
C7A 1 0.839918 0.368755 -0.095731 11.00000 0.01590 0.02418 =
0.01231 -0.00219 -0.00287 -0.00179
C7B 1 0.332193 0.393997 0.875171 11.00000 0.01623 0.01551 =
0.01071 -0.00280 -0.00341 -0.00029
C8 1 0.888576 0.625054 0.165087 11.00000 0.01600 0.02352 =
0.00969 0.00127 -0.00437 -0.00021
C8A 1 0.793472 0.456177 -0.119002 11.00000 0.01537 0.02847 =
0.00985 -0.00056 -0.00182 -0.00490
C8B 1 0.359833 0.456192 0.906216 11.00000 0.01557 0.02265 =
0.00829 -0.00104 -0.00054 -0.00138
C9 1 0.849361 0.787055 0.163103 11.00000 0.01860 0.02432 =
0.01046 -0.00285 -0.00274 -0.00227
C9A 1 0.841952 0.295638 -0.136938 11.00000 0.02028 0.02933 =
0.01383 -0.00145 -0.00688 -0.00132
C9B 1 0.267998 0.345205 0.937405 11.00000 0.01737 0.02108 =
0.01080 -0.00385 -0.00440 0.00012
C10 1 1.147051 0.615796 0.598521 11.00000 0.01571 0.01864 =
0.01068 -0.00168 -0.00124 -0.00308
C10A 1 1.119857 0.289056 0.286875 11.00000 0.01530 0.01832 =
0.01292 -0.00222 -0.00350 -0.00114
C10B 1 0.615077 0.305396 0.310048 11.00000 0.01759 0.01841 =
0.01094 -0.00340 -0.00194 0.00009
C11 1 1.198420 0.528925 0.617196 11.00000 0.01729 0.02191 =
0.00941 -0.00113 -0.00280 -0.00520
C11A 1 1.114900 0.365723 0.323839 11.00000 0.01535 0.01986 =
0.01041 0.00044 -0.00379 0.00004
C11B 1 0.685478 0.352188 0.255913 11.00000 0.02020 0.02284 =
0.00933 -0.00344 -0.00226 0.00202
C12 1 1.138154 0.686699 0.646411 11.00000 0.01676 0.02256 =
0.01264 0.00107 -0.00391 -0.00427
C12A 1 1.154642 0.203532 0.324220 11.00000 0.01696 0.02171 =
0.01239 -0.00144 -0.00338 -0.00337
C12B 1 0.590737 0.250022 0.267519 11.00000 0.02147 0.01932 =
0.01131 -0.00186 -0.00253 0.00023
C13 1 0.950536 0.871086 0.422306 11.00000 0.02314 0.01249 =
0.02093 -0.00390 -0.00903 0.00207
AFIX 23
H13A 2 0.949196 0.882453 0.478143 11.00000 -1.20000
H13B 2 0.887100 0.894577 0.421224 11.00000 -1.20000
AFIX 0
C13A 1 1.041815 0.116518 0.077678 11.00000 0.02326 0.01680 =
0.01651 -0.00333 -0.00693 0.00014
AFIX 23
H13C 2 1.106097 0.092334 0.076409 11.00000 -1.20000
H13D 2 1.039942 0.103602 0.023744 11.00000 -1.20000
AFIX 0
C13B 1 0.346797 0.211380 0.618013 11.00000 0.01591 0.01819 =
0.01341 -0.00491 -0.00258 -0.00457
AFIX 23
H13E 2 0.358930 0.191860 0.561662 11.00000 -1.20000
H13F 2 0.280045 0.240857 0.642757 11.00000 -1.20000
AFIX 0
C14 1 1.019010 0.917724 0.348453 11.00000 0.03727 0.01863 =
0.01963 0.00182 -0.01287 -0.00715
AFIX 23
H14A 2 0.993589 0.981184 0.351833 11.00000 -1.20000
H14B 2 1.022600 0.903004 0.292952 11.00000 -1.20000
AFIX 0
C14A 1 0.974595 0.071816 0.155136 11.00000 0.02982 0.01899 =
0.01939 0.00157 -0.00999 -0.00586
AFIX 23
H14C 2 0.970569 0.090863 0.208994 11.00000 -1.20000
H14D 2 1.000680 0.008247 0.155285 11.00000 -1.20000
AFIX 0
C14B 1 0.369461 0.131778 0.678111 11.00000 0.02135 0.01719 =
0.01424 -0.00247 -0.00173 -0.00540
AFIX 23
H14E 2 0.324112 0.096370 0.691524 11.00000 -1.20000
H14F 2 0.361935 0.152153 0.732642 11.00000 -1.20000
AFIX 0
C15 1 1.119001 0.894097 0.349727 11.00000 0.02996 0.02030 =
0.01642 -0.00226 -0.00141 -0.00803
AFIX 23
H15A 2 1.142054 0.830165 0.352534 11.00000 -1.20000
H15B 2 1.160346 0.917649 0.295352 11.00000 -1.20000
AFIX 0
C15A 1 0.874835 0.092481 0.153341 11.00000 0.03223 0.03703 =
0.02421 0.00464 -0.01286 -0.01526
AFIX 23
H15C 2 0.879202 0.074244 0.098990 11.00000 -1.20000
H15D 2 0.848711 0.156032 0.153786 11.00000 -1.20000
AFIX 0
C15B 1 0.469357 0.073563 0.639557 11.00000 0.02138 0.01716 =
0.01485 -0.00318 -0.00365 -0.00286
AFIX 23
H15E 2 0.476555 0.050938 0.586232 11.00000 -1.20000
H15F 2 0.515067 0.108923 0.624537 11.00000 -1.20000
AFIX 0
C16 1 1.125209 0.929182 0.425906 11.00000 0.02604 0.02160 =
0.02653 -0.00711 -0.00464 -0.00452
AFIX 23
H16A 2 1.087723 0.902106 0.480267 11.00000 -1.20000
H16B 2 1.097738 0.992542 0.425722 11.00000 -1.20000
AFIX 0
C16A 1 0.806445 0.047261 0.229990 11.00000 0.03171 0.03074 =
0.02608 -0.00021 -0.01022 -0.01286
AFIX 23
H16C 2 0.749446 0.054082 0.218122 11.00000 -1.20000
H16D 2 0.835801 -0.015582 0.233711 11.00000 -1.20000
AFIX 0
C16B 1 0.489778 -0.003749 0.703633 11.00000 0.02926 0.02077 =
0.01603 -0.00393 -0.00690 -0.00247
AFIX 23
H16E 2 0.481124 0.019423 0.757187 11.00000 -1.20000
H16F 2 0.443917 -0.038839 0.718135 11.00000 -1.20000
AFIX 0
C17 1 1.226347 0.911361 0.423165 11.00000 0.02762 0.02639 =
0.02937 -0.00424 -0.00647 -0.00744
AFIX 23
H17A 2 1.267119 0.925087 0.363877 11.00000 -1.20000
H17B 2 1.227611 0.950935 0.460706 11.00000 -1.20000
AFIX 0
C17A 1 0.778566 0.083583 0.318000 11.00000 0.02557 0.02359 =
0.02962 -0.00283 -0.01044 -0.00505
AFIX 23
H17C 2 0.833756 0.068347 0.334542 11.00000 -1.20000
H17D 2 0.758283 0.147649 0.312045 11.00000 -1.20000
AFIX 0
C17B 1 0.589096 -0.063709 0.669101 11.00000 0.03043 0.02078 =
0.02643 -0.00406 -0.01415 -0.00079
AFIX 23
H17E 2 0.634885 -0.028680 0.655244 11.00000 -1.20000
H17F 2 0.597772 -0.108406 0.715112 11.00000 -1.20000
AFIX 0
C18 1 1.266297 0.816886 0.451767 11.00000 0.02889 0.03300 =
0.02517 0.00188 -0.00444 -0.00655
AFIX 137
H18A 2 1.263987 0.777000 0.415929 11.00000 -1.50000
H18B 2 1.229319 0.804039 0.511916 11.00000 -1.50000
H18C 2 1.330891 0.809778 0.445574 11.00000 -1.50000
AFIX 0
C18A 1 0.699530 0.048116 0.390201 11.00000 0.03400 0.04347 =
0.02445 -0.00667 -0.00648 -0.01440
AFIX 137
H18D 2 0.645176 0.061660 0.373616 11.00000 -1.50000
H18E 2 0.682698 0.075153 0.443367 11.00000 -1.50000
H18F 2 0.720734 -0.014892 0.399281 11.00000 -1.50000
AFIX 0
C18B 1 0.609911 -0.109612 0.588489 11.00000 0.02847 0.02247 =
0.02514 -0.00493 -0.00713 -0.00017
AFIX 137
H18G 2 0.603735 -0.065996 0.541782 11.00000 -1.50000
H18H 2 0.565797 -0.145474 0.601739 11.00000 -1.50000
H18I 2 0.673375 -0.146421 0.570924 11.00000 -1.50000
AFIX 0
HKLF 4
REM str0040lt100k_a.res in P-1
REM wR2 = 0.1199, GooF = S = 1.023, Restrained GooF = 1.023 for all data
REM R1 = 0.0468 for 12073 Fo > 4sig(Fo) and 0.0641 for all 14247 data
REM 977 parameters refined using 0 restraints
END
WGHT 0.0698 1.0625
REM Highest difference peak 0.583, deepest hole -0.385, 1-sigma level 0.080
Q1 1 0.9016 0.4935 -0.0048 11.00000 0.05 0.58
Q2 1 0.9621 0.5340 0.3172 11.00000 0.05 0.56
Q3 1 1.0335 0.4591 0.1653 11.00000 0.05 0.56
Q4 1 0.5447 0.5085 0.8077 11.00000 0.05 0.54
Q5 1 0.4653 0.4982 0.7029 11.00000 0.05 0.51
Q6 1 1.0932 0.4895 0.4971 11.00000 0.05 0.51
Q7 1 0.4417 0.3482 0.6505 11.00000 0.05 0.50
Q8 1 0.4183 0.3969 0.7406 11.00000 0.05 0.49
Q9 1 0.5983 0.3254 0.4679 11.00000 0.05 0.48
Q10 1 0.5732 0.6110 0.7591 11.00000 0.05 0.46
Q11 1 0.6199 0.7690 0.8890 11.00000 0.05 0.46
Q12 1 0.6163 0.4401 0.4309 11.00000 0.05 0.44
Q13 1 0.4013 0.5624 1.0678 11.00000 0.05 0.44
Q14 1 0.4142 0.6823 1.0302 11.00000 0.05 0.40
Q15 1 0.9586 0.3293 0.0567 11.00000 0.05 0.39
Q16 1 0.8615 0.5990 0.1782 11.00000 0.05 0.38
Q17 1 0.5773 0.6475 0.8495 11.00000 0.05 0.38
Q18 1 0.9978 0.6046 0.3374 11.00000 0.05 0.37
Q19 1 1.0387 0.6614 0.4394 11.00000 0.05 0.37
Q20 1 0.7568 0.6558 0.5225 11.00000 0.05 0.37
;
_shelx_res_checksum 94221
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.395