# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021
#######################################################################
#
# 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
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# 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.
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data_LNB304
_database_code_depnum_ccdc_archive 'CCDC 2099681'
loop_
_audit_author_name
_audit_author_address
'David Wragg'
;University of Oslo
Norway
;
_audit_update_record
;
2021-07-27 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_audit_creation_date 2021-01-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number 2018/3
loop_
_audit_author_email
l.n.berntsen@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_name_common ?
_chemical_name_systematic (E)-N-Styrylphthalimide
_chemical_formula_moiety '2(C16 H11 N O2)'
_chemical_formula_sum 'C32 H22 N2 O4'
_chemical_formula_weight 498.51
_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'
O O 0.0106 0.0060 '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 orthorhombic
_space_group_IT_number 29
_space_group_name_H-M_alt 'P c a 21'
_space_group_name_Hall 'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
_cell_length_a 28.5959(19)
_cell_length_b 7.4128(5)
_cell_length_c 11.4628(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2429.8(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9881
_cell_measurement_temperature 104.6
_cell_measurement_theta_max 29.36
_cell_measurement_theta_min 2.28
_shelx_estimated_absorpt_T_max 0.986
_shelx_estimated_absorpt_T_min 0.973
_exptl_absorpt_coefficient_mu 0.091
_exptl_absorpt_correction_T_max 0.7460
_exptl_absorpt_correction_T_min 0.6935
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.9296.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.363
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1040
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.16
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0222
_diffrn_reflns_av_unetI/netI 0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 35
_diffrn_reflns_limit_h_min -35
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 16187
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.369
_diffrn_reflns_theta_min 2.277
_diffrn_ambient_temperature 104.6
_diffrn_detector 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type 'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\w and \f shutterless scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_type 'Incoatec I\ms'
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.582
_reflns_Friedel_fraction_full 0.675
_reflns_Friedel_fraction_max 0.644
_reflns_number_gt 3926
_reflns_number_total 4117
_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 'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.239
_refine_diff_density_min -0.193
_refine_diff_density_rms 0.040
_refine_ls_abs_structure_details
;
Flack x determined using 1389 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.3(3)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.867
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 343
_refine_ls_number_reflns 4117
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0348
_refine_ls_R_factor_gt 0.0320
_refine_ls_restrained_S_all 0.866
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0937
_refine_ls_wR_factor_ref 0.0969
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25),
C26(H26), C27(H27), C30(H30), C31(H31), C32(H32)
;
_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
O1 O 0.56961(5) 0.73214(18) 0.52392(13) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.58674(5) 1.06256(18) 0.18836(13) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.58144(4) 0.56148(19) 0.81122(12) 0.0197(3) Uani 1 1 d . . . . .
O4 O 0.57424(5) 0.23845(19) 0.47039(13) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.59058(5) 0.88206(19) 0.35457(14) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.59082(5) 0.39261(19) 0.64226(14) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.42946(7) 0.9024(3) 0.3830(2) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.398910 0.880459 0.412301 0.024 Uiso 1 1 calc R U . . .
C2 C 0.46786(6) 0.8334(3) 0.44312(18) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.464296 0.764548 0.512434 0.021 Uiso 1 1 calc R U . . .
C3 C 0.51163(6) 0.8708(2) 0.39635(18) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.55884(6) 0.8162(2) 0.43733(17) 0.0139(4) Uani 1 1 d . . . . .
C5 C 0.63878(6) 0.8476(2) 0.36657(18) 0.0145(4) Uani 1 1 d . . . . .
H5 H 0.648423 0.788779 0.436149 0.017 Uiso 1 1 calc R U . . .
C6 C 0.67210(6) 0.8891(2) 0.29047(19) 0.0158(4) Uani 1 1 d . . . . .
H6 H 0.663172 0.948603 0.220540 0.019 Uiso 1 1 calc R U . . .
C7 C 0.72193(6) 0.8485(2) 0.30773(18) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.75384(7) 0.9041(2) 0.22256(18) 0.0177(4) Uani 1 1 d . . . . .
H8 H 0.742857 0.964728 0.154892 0.021 Uiso 1 1 calc R U . . .
C9 C 0.80120(7) 0.8717(3) 0.2356(2) 0.0208(5) Uani 1 1 d . . . . .
H9 H 0.822405 0.910314 0.176897 0.025 Uiso 1 1 calc R U . . .
C10 C 0.81798(7) 0.7833(2) 0.3339(2) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.850517 0.761462 0.342869 0.025 Uiso 1 1 calc R U . . .
C11 C 0.43473(6) 1.0026(3) 0.2809(2) 0.0185(4) Uani 1 1 d . . . . .
H11 H 0.407783 1.046430 0.241577 0.022 Uiso 1 1 calc R U . . .
C12 C 0.51711(6) 0.9717(2) 0.29545(19) 0.0142(4) Uani 1 1 d . . . . .
C13 C 0.47912(6) 1.0396(3) 0.23568(18) 0.0160(4) Uani 1 1 d . . . . .
H13 H 0.482963 1.108724 0.166548 0.019 Uiso 1 1 calc R U . . .
C14 C 0.56775(6) 0.9840(2) 0.26764(18) 0.0129(4) Uani 1 1 d . . . . .
C15 C 0.78650(7) 0.7270(2) 0.41910(19) 0.0200(4) Uani 1 1 d . . . . .
H15 H 0.797641 0.666435 0.486634 0.024 Uiso 1 1 calc R U . . .
C16 C 0.73904(7) 0.7589(2) 0.40609(19) 0.0181(4) Uani 1 1 d . . . . .
H16 H 0.717901 0.719312 0.464684 0.022 Uiso 1 1 calc R U . . .
C17 C 0.81772(6) 0.3005(3) 0.5760(2) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.850835 0.290786 0.578463 0.023 Uiso 1 1 calc R U . . .
C18 C 0.79341(7) 0.3811(2) 0.66790(19) 0.0190(4) Uani 1 1 d . . . . .
H18 H 0.810136 0.427878 0.732791 0.023 Uiso 1 1 calc R U . . .
C19 C 0.74511(7) 0.3932(2) 0.66517(18) 0.0183(4) Uani 1 1 d . . . . .
H19 H 0.729022 0.448658 0.728188 0.022 Uiso 1 1 calc R U . . .
C20 C 0.71975(7) 0.3248(2) 0.57089(18) 0.0156(4) Uani 1 1 d . . . . .
C21 C 0.66829(6) 0.3260(3) 0.56356(18) 0.0170(4) Uani 1 1 d . . . . .
H21 H 0.654255 0.276313 0.495668 0.020 Uiso 1 1 calc R U . . .
C22 C 0.64005(6) 0.3922(2) 0.64589(18) 0.0140(4) Uani 1 1 d . . . . .
H22 H 0.654443 0.443625 0.712791 0.017 Uiso 1 1 calc R U . . .
C23 C 0.56465(6) 0.4847(3) 0.72819(17) 0.0134(4) Uani 1 1 d . . . . .
C24 C 0.51482(6) 0.4641(2) 0.69442(18) 0.0140(4) Uani 1 1 d . . . . .
C25 C 0.47475(6) 0.5267(3) 0.74842(18) 0.0168(4) Uani 1 1 d . . . . .
H25 H 0.476241 0.595224 0.818358 0.020 Uiso 1 1 calc R U . . .
C26 C 0.43200(7) 0.4852(3) 0.69605(19) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.403785 0.526503 0.730690 0.022 Uiso 1 1 calc R U . . .
C27 C 0.43013(7) 0.3840(3) 0.59369(19) 0.0181(4) Uani 1 1 d . . . . .
H27 H 0.400618 0.357123 0.559838 0.022 Uiso 1 1 calc R U . . .
C28 C 0.51288(6) 0.3642(2) 0.59247(17) 0.0142(4) Uani 1 1 d . . . . .
C29 C 0.56140(6) 0.3198(2) 0.55612(18) 0.0142(4) Uani 1 1 d . . . . .
C30 C 0.79307(6) 0.2352(2) 0.4815(2) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.809340 0.181510 0.418079 0.024 Uiso 1 1 calc R U . . .
C31 C 0.74456(7) 0.2474(2) 0.47852(19) 0.0177(4) Uani 1 1 d . . . . .
H31 H 0.728043 0.202516 0.412740 0.021 Uiso 1 1 calc R U . . .
C32 C 0.47090(6) 0.3213(3) 0.53990(18) 0.0163(4) Uani 1 1 d . . . . .
H32 H 0.469756 0.252068 0.470198 0.020 Uiso 1 1 calc R U . . .
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
O1 0.0191(7) 0.0223(7) 0.0203(8) 0.0079(6) 0.0046(6) 0.0034(6)
O2 0.0157(7) 0.0230(7) 0.0170(7) 0.0047(6) 0.0009(6) -0.0009(6)
O3 0.0165(7) 0.0247(7) 0.0180(7) -0.0059(6) 0.0001(6) -0.0043(5)
O4 0.0183(7) 0.0235(7) 0.0191(7) -0.0069(6) -0.0003(6) 0.0026(6)
N1 0.0110(8) 0.0138(8) 0.0147(8) 0.0006(6) 0.0006(6) 0.0011(6)
N2 0.0113(8) 0.0129(8) 0.0143(8) -0.0002(6) -0.0018(7) -0.0004(6)
C1 0.0124(9) 0.0217(10) 0.0258(11) -0.0075(9) 0.0044(8) -0.0027(8)
C2 0.0168(10) 0.0154(9) 0.0209(11) -0.0031(8) 0.0041(9) -0.0029(7)
C3 0.0152(9) 0.0128(9) 0.0173(10) -0.0034(8) 0.0011(8) -0.0009(7)
C4 0.0139(9) 0.0122(9) 0.0157(10) -0.0008(8) 0.0023(7) -0.0005(7)
C5 0.0124(9) 0.0143(8) 0.0168(9) 0.0004(8) -0.0013(8) 0.0026(7)
C6 0.0133(9) 0.0165(9) 0.0177(10) 0.0019(8) 0.0005(8) 0.0012(7)
C7 0.0140(9) 0.0120(8) 0.0181(10) -0.0020(8) 0.0004(7) 0.0005(7)
C8 0.0170(10) 0.0175(10) 0.0185(10) 0.0005(8) 0.0008(8) -0.0007(8)
C9 0.0167(10) 0.0209(10) 0.0247(11) -0.0025(8) 0.0069(8) -0.0017(8)
C10 0.0118(9) 0.0192(10) 0.0315(11) -0.0048(9) -0.0007(8) 0.0013(8)
C11 0.0135(9) 0.0189(10) 0.0231(10) -0.0073(9) -0.0031(8) 0.0017(7)
C12 0.0134(9) 0.0116(9) 0.0177(10) -0.0053(8) -0.0006(8) -0.0019(7)
C13 0.0148(9) 0.0175(10) 0.0156(10) -0.0031(8) -0.0015(7) 0.0022(7)
C14 0.0117(9) 0.0118(9) 0.0151(9) -0.0022(8) -0.0003(7) -0.0004(7)
C15 0.0192(10) 0.0169(9) 0.0239(11) 0.0029(8) -0.0030(8) 0.0038(8)
C16 0.0147(9) 0.0189(9) 0.0208(10) 0.0005(9) 0.0027(8) 0.0007(7)
C17 0.0111(9) 0.0192(10) 0.0267(10) 0.0023(9) 0.0005(8) 0.0013(7)
C18 0.0158(10) 0.0217(10) 0.0194(10) -0.0011(8) -0.0041(8) -0.0004(8)
C19 0.0197(10) 0.0171(9) 0.0180(10) -0.0002(8) 0.0014(8) 0.0027(8)
C20 0.0159(9) 0.0130(8) 0.0178(9) 0.0029(8) 0.0005(8) 0.0011(7)
C21 0.0158(9) 0.0186(10) 0.0167(10) -0.0014(8) -0.0036(8) 0.0000(8)
C22 0.0123(9) 0.0136(9) 0.0162(9) 0.0008(8) -0.0028(8) -0.0013(7)
C23 0.0129(9) 0.0127(9) 0.0146(9) 0.0011(8) 0.0022(7) -0.0015(7)
C24 0.0140(10) 0.0123(9) 0.0157(10) 0.0037(8) -0.0011(8) -0.0028(7)
C25 0.0156(9) 0.0172(10) 0.0175(10) 0.0022(8) 0.0026(8) -0.0003(8)
C26 0.0131(9) 0.0191(10) 0.0223(11) 0.0064(9) 0.0029(8) 0.0000(7)
C27 0.0135(10) 0.0187(10) 0.0221(11) 0.0058(8) -0.0037(8) -0.0015(8)
C28 0.0150(10) 0.0118(8) 0.0157(10) 0.0046(8) -0.0008(8) -0.0003(7)
C29 0.0151(9) 0.0118(9) 0.0158(9) 0.0013(8) -0.0023(8) -0.0002(7)
C30 0.0175(10) 0.0181(9) 0.0234(11) -0.0006(9) 0.0047(9) 0.0033(8)
C31 0.0197(9) 0.0164(9) 0.0170(10) -0.0013(8) -0.0005(8) 0.0006(8)
C32 0.0162(9) 0.0156(9) 0.0172(10) 0.0017(8) -0.0032(8) -0.0029(7)
_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
O1 C4 1.212(2) . ?
O2 C14 1.208(2) . ?
O3 C23 1.208(2) . ?
O4 C29 1.210(2) . ?
N1 C4 1.401(2) . ?
N1 C5 1.408(2) . ?
N1 C14 1.411(2) . ?
N2 C22 1.409(2) . ?
N2 C23 1.413(2) . ?
N2 C29 1.405(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(3) . ?
C1 C11 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 C4 1.485(2) . ?
C3 C12 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.328(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.470(2) . ?
C7 C8 1.398(3) . ?
C7 C16 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C15 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C13 1.399(3) . ?
C12 C13 1.379(3) . ?
C12 C14 1.486(2) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C17 C30 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 C21 1.474(2) . ?
C20 C31 1.398(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.335(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.484(2) . ?
C24 C25 1.382(2) . ?
C24 C28 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C32 1.398(3) . ?
C28 C29 1.486(2) . ?
C28 C32 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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
C4 N1 C5 120.32(16) . . ?
C4 N1 C14 111.42(14) . . ?
C5 N1 C14 128.24(16) . . ?
C22 N2 C23 120.65(16) . . ?
C29 N2 C22 128.21(16) . . ?
C29 N2 C23 111.00(15) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C11 121.70(18) . . ?
C11 C1 H1 119.2 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 C4 129.96(19) . . ?
C12 C3 C2 122.09(18) . . ?
C12 C3 C4 107.95(16) . . ?
O1 C4 N1 124.69(17) . . ?
O1 C4 C3 129.07(18) . . ?
N1 C4 C3 106.24(16) . . ?
N1 C5 H5 116.7 . . ?
C6 C5 N1 126.59(18) . . ?
C6 C5 H5 116.7 . . ?
C5 C6 H6 118.0 . . ?
C5 C6 C7 124.06(18) . . ?
C7 C6 H6 118.0 . . ?
C8 C7 C6 118.59(18) . . ?
C16 C7 C6 123.05(17) . . ?
C16 C7 C8 118.36(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.82(19) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.50(19) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C15 119.15(18) . . ?
C15 C10 H10 120.4 . . ?
C1 C11 H11 119.5 . . ?
C1 C11 C13 120.91(18) . . ?
C13 C11 H11 119.5 . . ?
C3 C12 C14 108.81(17) . . ?
C13 C12 C3 121.48(17) . . ?
C13 C12 C14 129.69(19) . . ?
C11 C13 H13 121.3 . . ?
C12 C13 C11 117.33(19) . . ?
C12 C13 H13 121.3 . . ?
O2 C14 N1 125.55(16) . . ?
O2 C14 C12 128.99(18) . . ?
N1 C14 C12 105.46(16) . . ?
C10 C15 H15 119.8 . . ?
C16 C15 C10 120.45(19) . . ?
C16 C15 H15 119.8 . . ?
C7 C16 H16 119.6 . . ?
C15 C16 C7 120.72(18) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 H17 120.4 . . ?
C30 C17 H17 120.4 . . ?
C30 C17 C18 119.21(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.49(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.80(18) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 124.08(18) . . ?
C19 C20 C31 118.12(17) . . ?
C31 C20 C21 117.79(17) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 C20 124.44(18) . . ?
C22 C21 H21 117.8 . . ?
N2 C22 H22 117.1 . . ?
C21 C22 N2 125.75(18) . . ?
C21 C22 H22 117.1 . . ?
O3 C23 N2 124.48(17) . . ?
O3 C23 C24 129.44(18) . . ?
N2 C23 C24 106.07(15) . . ?
C25 C24 C23 130.11(18) . . ?
C25 C24 C28 121.61(18) . . ?
C28 C24 C23 108.27(16) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.33(19) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.95(19) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C32 121.21(18) . . ?
C32 C27 H27 119.4 . . ?
C24 C28 C29 108.53(16) . . ?
C32 C28 C24 121.78(18) . . ?
C32 C28 C29 129.69(18) . . ?
O4 C29 N2 125.48(17) . . ?
O4 C29 C28 128.43(18) . . ?
N2 C29 C28 106.08(16) . . ?
C17 C30 H30 119.8 . . ?
C17 C30 C31 120.37(18) . . ?
C31 C30 H30 119.8 . . ?
C20 C31 H31 119.5 . . ?
C30 C31 C20 120.99(18) . . ?
C30 C31 H31 119.5 . . ?
C27 C32 H32 121.4 . . ?
C28 C32 C27 117.12(18) . . ?
C28 C32 H32 121.4 . . ?
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
O3 C23 C24 C25 0.0(3) . . . . ?
O3 C23 C24 C28 -179.70(19) . . . . ?
N1 C5 C6 C7 -179.64(17) . . . . ?
N2 C23 C24 C25 179.51(18) . . . . ?
N2 C23 C24 C28 -0.22(19) . . . . ?
C1 C2 C3 C4 -179.05(18) . . . . ?
C1 C2 C3 C12 0.2(3) . . . . ?
C1 C11 C13 C12 0.6(3) . . . . ?
C2 C1 C11 C13 -0.7(3) . . . . ?
C2 C3 C4 O1 -3.2(3) . . . . ?
C2 C3 C4 N1 176.87(19) . . . . ?
C2 C3 C12 C13 -0.4(3) . . . . ?
C2 C3 C12 C14 -178.92(17) . . . . ?
C3 C12 C13 C11 0.0(3) . . . . ?
C3 C12 C14 O2 -178.53(19) . . . . ?
C3 C12 C14 N1 1.7(2) . . . . ?
C4 N1 C5 C6 174.23(18) . . . . ?
C4 N1 C14 O2 176.86(18) . . . . ?
C4 N1 C14 C12 -3.3(2) . . . . ?
C4 C3 C12 C13 179.02(16) . . . . ?
C4 C3 C12 C14 0.5(2) . . . . ?
C5 N1 C4 O1 2.0(3) . . . . ?
C5 N1 C4 C3 -178.08(15) . . . . ?
C5 N1 C14 O2 -1.3(3) . . . . ?
C5 N1 C14 C12 178.56(17) . . . . ?
C5 C6 C7 C8 -178.09(19) . . . . ?
C5 C6 C7 C16 1.1(3) . . . . ?
C6 C7 C8 C9 178.95(18) . . . . ?
C6 C7 C16 C15 -178.76(18) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C16 C15 0.4(3) . . . . ?
C8 C9 C10 C15 0.2(3) . . . . ?
C9 C10 C15 C16 0.0(3) . . . . ?
C10 C15 C16 C7 -0.3(3) . . . . ?
C11 C1 C2 C3 0.4(3) . . . . ?
C12 C3 C4 O1 177.44(19) . . . . ?
C12 C3 C4 N1 -2.5(2) . . . . ?
C13 C12 C14 O2 3.1(3) . . . . ?
C13 C12 C14 N1 -176.73(18) . . . . ?
C14 N1 C4 O1 -176.28(17) . . . . ?
C14 N1 C4 C3 3.6(2) . . . . ?
C14 N1 C5 C6 -7.8(3) . . . . ?
C14 C12 C13 C11 178.20(19) . . . . ?
C16 C7 C8 C9 -0.3(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C17 C30 C31 C20 -0.3(3) . . . . ?
C18 C17 C30 C31 -0.8(3) . . . . ?
C18 C19 C20 C21 177.48(17) . . . . ?
C18 C19 C20 C31 -1.3(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C20 C31 C30 1.4(3) . . . . ?
C20 C21 C22 N2 -178.89(17) . . . . ?
C21 C20 C31 C30 -177.48(16) . . . . ?
C22 N2 C23 O3 -3.1(3) . . . . ?
C22 N2 C23 C24 177.40(15) . . . . ?
C22 N2 C29 O4 2.2(3) . . . . ?
C22 N2 C29 C28 -177.58(16) . . . . ?
C23 N2 C22 C21 -172.74(18) . . . . ?
C23 N2 C29 O4 177.85(17) . . . . ?
C23 N2 C29 C28 -1.95(19) . . . . ?
C23 C24 C25 C26 -179.70(19) . . . . ?
C23 C24 C28 C29 -0.9(2) . . . . ?
C23 C24 C28 C32 179.44(17) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C28 C29 O4 -178.02(18) . . . . ?
C24 C28 C29 N2 1.78(19) . . . . ?
C24 C28 C32 C27 0.4(3) . . . . ?
C25 C24 C28 C29 179.29(16) . . . . ?
C25 C24 C28 C32 -0.3(3) . . . . ?
C25 C26 C27 C32 -0.2(3) . . . . ?
C26 C27 C32 C28 -0.1(3) . . . . ?
C28 C24 C25 C26 0.0(3) . . . . ?
C29 N2 C22 C21 2.5(3) . . . . ?
C29 N2 C23 O3 -179.10(17) . . . . ?
C29 N2 C23 C24 1.39(19) . . . . ?
C29 C28 C32 C27 -179.16(18) . . . . ?
C30 C17 C18 C19 0.9(3) . . . . ?
C31 C20 C21 C22 178.76(18) . . . . ?
C32 C28 C29 O4 1.5(3) . . . . ?
C32 C28 C29 N2 -178.65(19) . . . . ?
_shelx_res_file
;
TITL LNB304_100K_a.res in Pca2(1)
lnb304_100k.res
created by SHELXL-2018/3 at 12:14:47 on 21-Jan-2021
CELL 0.71073 28.5959 7.4128 11.4628 90 90 90
ZERR 4 0.0019 0.0005 0.0008 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,+Y,0.5+Z
SYMM 0.5+X,-Y,+Z
SFAC C H N O
UNIT 128 88 8 16
L.S. 20
PLAN 5 0 0
SIZE 0.16 0.2 0.3
TEMP -168.55
CONF
HTAB
BOND $H
fmap 2
acta
MORE -1
REM
REM
REM
WGHT 0.100000
FVAR 0.71278
O1 4 0.569613 0.732135 0.523924 11.00000 0.01906 0.02228 =
0.02029 0.00785 0.00463 0.00345
O2 4 0.586743 1.062555 0.188362 11.00000 0.01574 0.02296 =
0.01702 0.00474 0.00094 -0.00091
O3 4 0.581436 0.561477 0.811223 11.00000 0.01648 0.02475 =
0.01802 -0.00590 0.00009 -0.00428
O4 4 0.574236 0.238449 0.470393 11.00000 0.01828 0.02346 =
0.01909 -0.00688 -0.00033 0.00263
N1 3 0.590583 0.882064 0.354571 11.00000 0.01104 0.01380 =
0.01469 0.00062 0.00058 0.00112
N2 3 0.590818 0.392611 0.642263 11.00000 0.01134 0.01292 =
0.01429 -0.00024 -0.00183 -0.00041
C1 1 0.429462 0.902359 0.382995 11.00000 0.01237 0.02174 =
0.02578 -0.00746 0.00440 -0.00270
AFIX 43
H1 2 0.398910 0.880459 0.412301 11.00000 -1.20000
AFIX 0
C2 1 0.467857 0.833449 0.443121 11.00000 0.01676 0.01535 =
0.02091 -0.00307 0.00407 -0.00292
AFIX 43
H2 2 0.464296 0.764548 0.512434 11.00000 -1.20000
AFIX 0
C3 1 0.511633 0.870819 0.396352 11.00000 0.01523 0.01285 =
0.01732 -0.00345 0.00106 -0.00087
C4 1 0.558836 0.816193 0.437328 11.00000 0.01392 0.01224 =
0.01565 -0.00085 0.00230 -0.00049
C5 1 0.638776 0.847620 0.366568 11.00000 0.01241 0.01430 =
0.01685 0.00036 -0.00132 0.00260
AFIX 43
H5 2 0.648423 0.788779 0.436149 11.00000 -1.20000
AFIX 0
C6 1 0.672096 0.889063 0.290471 11.00000 0.01332 0.01653 =
0.01768 0.00191 0.00048 0.00117
AFIX 43
H6 2 0.663172 0.948603 0.220540 11.00000 -1.20000
AFIX 0
C7 1 0.721929 0.848525 0.307731 11.00000 0.01400 0.01201 =
0.01812 -0.00197 0.00041 0.00046
C8 1 0.753836 0.904054 0.222559 11.00000 0.01696 0.01749 =
0.01854 0.00048 0.00078 -0.00067
AFIX 43
H8 2 0.742857 0.964728 0.154892 11.00000 -1.20000
AFIX 0
C9 1 0.801197 0.871731 0.235608 11.00000 0.01673 0.02091 =
0.02474 -0.00245 0.00693 -0.00171
AFIX 43
H9 2 0.822405 0.910314 0.176897 11.00000 -1.20000
AFIX 0
C10 1 0.817979 0.783286 0.333907 11.00000 0.01185 0.01917 =
0.03152 -0.00476 -0.00068 0.00135
AFIX 43
H10 2 0.850517 0.761462 0.342869 11.00000 -1.20000
AFIX 0
C11 1 0.434726 1.002626 0.280929 11.00000 0.01353 0.01890 =
0.02310 -0.00728 -0.00312 0.00171
AFIX 43
H11 2 0.407783 1.046430 0.241577 11.00000 -1.20000
AFIX 0
C12 1 0.517113 0.971706 0.295445 11.00000 0.01335 0.01162 =
0.01766 -0.00526 -0.00064 -0.00187
C13 1 0.479122 1.039608 0.235678 11.00000 0.01481 0.01754 =
0.01559 -0.00310 -0.00147 0.00221
AFIX 43
H13 2 0.482963 1.108724 0.166548 11.00000 -1.20000
AFIX 0
C14 1 0.567754 0.984030 0.267636 11.00000 0.01167 0.01182 =
0.01509 -0.00221 -0.00026 -0.00036
C15 1 0.786505 0.727050 0.419104 11.00000 0.01920 0.01688 =
0.02386 0.00293 -0.00303 0.00376
AFIX 43
H15 2 0.797641 0.666435 0.486634 11.00000 -1.20000
AFIX 0
C16 1 0.739038 0.758878 0.406090 11.00000 0.01472 0.01891 =
0.02076 0.00050 0.00269 0.00070
AFIX 43
H16 2 0.717901 0.719312 0.464684 11.00000 -1.20000
AFIX 0
C17 1 0.817724 0.300497 0.575976 11.00000 0.01110 0.01921 =
0.02668 0.00228 0.00046 0.00132
AFIX 43
H17 2 0.850835 0.290786 0.578463 11.00000 -1.20000
AFIX 0
C18 1 0.793409 0.381054 0.667903 11.00000 0.01578 0.02168 =
0.01941 -0.00107 -0.00415 -0.00035
AFIX 43
H18 2 0.810136 0.427878 0.732791 11.00000 -1.20000
AFIX 0
C19 1 0.745108 0.393179 0.665172 11.00000 0.01965 0.01708 =
0.01803 -0.00022 0.00137 0.00267
AFIX 43
H19 2 0.729022 0.448658 0.728188 11.00000 -1.20000
AFIX 0
C20 1 0.719746 0.324830 0.570888 11.00000 0.01591 0.01304 =
0.01779 0.00294 0.00053 0.00108
C21 1 0.668289 0.326023 0.563561 11.00000 0.01575 0.01863 =
0.01674 -0.00142 -0.00360 -0.00001
AFIX 43
H21 2 0.654255 0.276313 0.495668 11.00000 -1.20000
AFIX 0
C22 1 0.640055 0.392242 0.645888 11.00000 0.01231 0.01359 =
0.01619 0.00084 -0.00282 -0.00131
AFIX 43
H22 2 0.654443 0.443625 0.712791 11.00000 -1.20000
AFIX 0
C23 1 0.564647 0.484744 0.728190 11.00000 0.01289 0.01267 =
0.01464 0.00106 0.00222 -0.00153
C24 1 0.514817 0.464136 0.694417 11.00000 0.01398 0.01233 =
0.01566 0.00368 -0.00108 -0.00282
C25 1 0.474748 0.526711 0.748418 11.00000 0.01559 0.01720 =
0.01754 0.00225 0.00261 -0.00028
AFIX 43
H25 2 0.476241 0.595224 0.818358 11.00000 -1.20000
AFIX 0
C26 1 0.432001 0.485183 0.696051 11.00000 0.01306 0.01912 =
0.02234 0.00639 0.00291 0.00003
AFIX 43
H26 2 0.403785 0.526503 0.730690 11.00000 -1.20000
AFIX 0
C27 1 0.430131 0.383985 0.593693 11.00000 0.01352 0.01867 =
0.02207 0.00578 -0.00369 -0.00147
AFIX 43
H27 2 0.400618 0.357123 0.559838 11.00000 -1.20000
AFIX 0
C28 1 0.512879 0.364208 0.592469 11.00000 0.01498 0.01178 =
0.01573 0.00461 -0.00084 -0.00027
C29 1 0.561396 0.319815 0.556117 11.00000 0.01512 0.01183 =
0.01578 0.00133 -0.00228 -0.00020
C30 1 0.793074 0.235160 0.481469 11.00000 0.01748 0.01809 =
0.02341 -0.00061 0.00469 0.00326
AFIX 43
H30 2 0.809340 0.181510 0.418079 11.00000 -1.20000
AFIX 0
C31 1 0.744565 0.247420 0.478517 11.00000 0.01969 0.01636 =
0.01700 -0.00131 -0.00046 0.00062
AFIX 43
H31 2 0.728043 0.202516 0.412740 11.00000 -1.20000
AFIX 0
C32 1 0.470901 0.321253 0.539902 11.00000 0.01621 0.01561 =
0.01718 0.00174 -0.00320 -0.00289
AFIX 43
H32 2 0.469756 0.252068 0.470198 11.00000 -1.20000
AFIX 0
HKLF 4
REM LNB304_100K_a.res in Pca2(1)
REM wR2 = 0.096935, GooF = S = 0.86651, Restrained GooF = 0.86640 for all data
REM R1 = 0.032009 for 3926 Fo > 4sig(Fo) and 0.034844 for all 4117 data
REM 343 parameters refined using 1 restraints
END
WGHT 0.0487 0.4405
REM Instructions for potential hydrogen bonds
HTAB C6 O2
HTAB C21 O4
REM Highest difference peak 0.239, deepest hole -0.193, 1-sigma level 0.040
Q1 1 0.5407 0.9895 0.2827 11.00000 0.05 0.24
Q2 1 0.5383 0.4736 0.7177 11.00000 0.05 0.23
Q3 1 0.5342 0.3277 0.5738 11.00000 0.05 0.21
Q4 1 0.5328 0.8356 0.4182 11.00000 0.05 0.20
Q5 1 0.6115 0.8785 0.3528 11.00000 0.05 0.20
;
_shelx_res_checksum 25048
_olex2_date_sample_data_collection 2021-01-20
_olex2_date_sample_submission 2021-01-20
_olex2_exptl_crystal_mounting_method 'Frozen on a cryoloop using Paretone oil.'
_olex2_submission_original_sample_id LNB304
_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_LNB387_bis_twin
_database_code_depnum_ccdc_archive 'CCDC 2099684'
loop_
_audit_author_name
_audit_author_address
'David Wragg'
;University of Oslo
Norway
;
_audit_update_record
;
2021-07-27 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_audit_creation_date 2021-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number 2018/3
loop_
_audit_author_email
l.n.berntsen@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_name_common ?
_chemical_name_systematic
(Z)-(5-(2-bromobenzylidene))-(E,E)-1,3-distyrylhydantoin
_chemical_formula_moiety 'C26 H19 Br N2 O2'
_chemical_formula_sum 'C26 H19 Br N2 O2'
_chemical_formula_weight 471.34
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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 9.2065(11)
_cell_length_b 10.3700(13)
_cell_length_c 12.0590(15)
_cell_angle_alpha 77.804(3)
_cell_angle_beta 72.890(3)
_cell_angle_gamma 73.581(3)
_cell_volume 1045.1(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 5140
_cell_measurement_temperature 100.0
_cell_measurement_theta_max 25.05
_cell_measurement_theta_min 2.38
_shelx_estimated_absorpt_T_max 0.857
_shelx_estimated_absorpt_T_min 0.218
_exptl_absorpt_coefficient_mu 1.993
_exptl_absorpt_correction_T_max 0.745
_exptl_absorpt_correction_T_min 0.464
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
Final HKLF 4 output contains 20573 reflections, Rint = 0.0739
(14415 with I > 3sig(I), Rint = 0.0630)
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.498
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 480
_exptl_crystal_size_max 1.1
_exptl_crystal_size_mid 0.43
_exptl_crystal_size_min 0.08
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_unetI/netI 0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3678
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full 25.134
_diffrn_reflns_theta_max 25.134
_diffrn_reflns_theta_min 2.068
_diffrn_ambient_temperature 100.0
_diffrn_detector 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type 'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\w and \f shutterless scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_type 'Incoatec I\ms'
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 3024
_reflns_number_total 3678
_reflns_special_details
;
_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. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max 0.811
_refine_diff_density_min -0.626
_refine_diff_density_rms 0.127
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.029
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 281
_refine_ls_number_reflns 3678
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0765
_refine_ls_R_factor_gt 0.0531
_refine_ls_restrained_S_all 1.029
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+1.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1253
_refine_ls_wR_factor_ref 0.1383
_refine_special_details
;
Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.700(3)
0.300(3)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
C20(H20), C23(H23), C19(H19), C7(H7), C12(H12), C11(H11), C14(H14), C4(H4),
C25(H25), C9(H9), C24(H24), C26(H26), C16(H16), C8(H8), C22(H22), C18(H18),
C10(H10), C15(H15), C17(H17)
;
_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
Br1 Br 0.72303(6) 0.97127(5) 0.71358(4) 0.02480(18) Uani 1 1 d . . . . .
O1 O 0.6670(4) 0.3412(3) 0.5486(3) 0.0255(8) Uani 1 1 d . . . . .
O2 O 0.3580(4) 0.6525(3) 0.7903(3) 0.0275(8) Uani 1 1 d . . . . .
N1 N 0.6667(4) 0.5654(3) 0.5483(3) 0.0161(8) Uani 1 1 d . . . . .
N2 N 0.4864(4) 0.4715(4) 0.6858(3) 0.0190(8) Uani 1 1 d . . . . .
C21 C 0.2344(5) 0.2626(5) 0.9158(4) 0.0199(10) Uani 1 1 d . . . . .
C3 C 0.5750(5) 0.6661(4) 0.6192(4) 0.0180(10) Uani 1 1 d . . . . .
C6 C 0.7370(5) 0.9684(4) 0.5530(4) 0.0162(9) Uani 1 1 d . . . . .
C13 C 1.0277(5) 0.5228(4) 0.2951(4) 0.0183(10) Uani 1 1 d . . . . .
C20 C 0.2943(5) 0.3765(5) 0.8426(4) 0.0220(10) Uani 1 1 d . . . . .
H20 H 0.238002 0.465446 0.858378 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4590(5) 0.6024(5) 0.7105(4) 0.0209(10) Uani 1 1 d . . . . .
C23 C 0.2687(6) 0.0252(5) 0.9979(4) 0.0236(10) Uani 1 1 d . . . . .
H23 H 0.334322 -0.063633 1.004822 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4225(5) 0.3639(5) 0.7553(4) 0.0206(10) Uani 1 1 d . . . . .
H19 H 0.475654 0.274704 0.738275 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8178(5) 1.0543(5) 0.4705(4) 0.0232(10) Uani 1 1 d . . . . .
H7 H 0.861514 1.113921 0.493728 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8833(5) 0.5009(4) 0.3803(4) 0.0196(10) Uani 1 1 d . . . . .
H12 H 0.839880 0.431229 0.372807 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8092(5) 0.5744(4) 0.4685(4) 0.0187(10) Uani 1 1 d . . . . .
H11 H 0.858773 0.639008 0.477479 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6702(5) 0.8795(4) 0.5245(4) 0.0193(10) Uani 1 1 d . . . . .
C14 C 1.0801(5) 0.6406(5) 0.2798(4) 0.0208(10) Uani 1 1 d . . . . .
H14 H 1.023575 0.708486 0.328761 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5786(5) 0.7944(4) 0.6146(4) 0.0188(10) Uani 1 1 d . . . . .
H4 H 0.511466 0.837446 0.679614 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0160(5) 0.1782(5) 1.0471(4) 0.0229(10) Uani 1 1 d . . . . .
H25 H -0.091500 0.194573 1.087439 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7690(5) 0.9649(5) 0.3208(4) 0.0236(10) Uani 1 1 d . . . . .
H9 H 0.780817 0.963229 0.240109 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1109(6) 0.0488(5) 1.0581(4) 0.0248(11) Uani 1 1 d . . . . .
H24 H 0.068871 -0.023781 1.106365 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0776(5) 0.2837(5) 0.9774(4) 0.0218(10) Uani 1 1 d . . . . .
H26 H 0.011839 0.372520 0.971277 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6140(5) 0.4462(5) 0.5887(4) 0.0201(10) Uani 1 1 d . . . . .
C16 C 1.2978(5) 0.5612(5) 0.1223(4) 0.0264(11) Uani 1 1 d . . . . .
H16 H 1.388340 0.575085 0.062861 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8338(5) 1.0516(5) 0.3533(4) 0.0237(10) Uani 1 1 d . . . . .
H8 H 0.889534 1.109537 0.294921 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3288(5) 0.1312(5) 0.9284(4) 0.0234(10) Uani 1 1 d . . . . .
H22 H 0.436483 0.114775 0.888379 0.028 Uiso 1 1 calc R U . . .
C18 C 1.1144(5) 0.4248(5) 0.2224(4) 0.0224(10) Uani 1 1 d . . . . .
H18 H 1.080687 0.343904 0.230735 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6869(5) 0.8804(5) 0.4048(4) 0.0221(10) Uani 1 1 d . . . . .
H10 H 0.641384 0.822385 0.381241 0.027 Uiso 1 1 calc R U . . .
C15 C 1.2131(5) 0.6598(5) 0.1946(4) 0.0256(11) Uani 1 1 d . . . . .
H15 H 1.246920 0.740823 0.185105 0.031 Uiso 1 1 calc R U . . .
C17 C 1.2489(6) 0.4438(5) 0.1381(4) 0.0264(11) Uani 1 1 d . . . . .
H17 H 1.307939 0.374921 0.090750 0.032 Uiso 1 1 calc R U . . .
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
Br1 0.0298(3) 0.0299(3) 0.0170(3) -0.00775(18) -0.00555(19) -0.00770(19)
O1 0.033(2) 0.0237(18) 0.0197(18) -0.0055(14) -0.0027(15) -0.0095(15)
O2 0.0237(19) 0.0277(18) 0.027(2) -0.0073(15) 0.0012(16) -0.0047(14)
N1 0.0149(19) 0.0202(19) 0.0145(19) -0.0053(15) -0.0037(16) -0.0043(15)
N2 0.018(2) 0.026(2) 0.0141(19) -0.0039(16) -0.0026(17) -0.0073(16)
C21 0.021(2) 0.030(3) 0.013(2) -0.0033(18) -0.008(2) -0.009(2)
C3 0.009(2) 0.026(2) 0.017(2) -0.0037(18) -0.0024(19) -0.0011(17)
C6 0.015(2) 0.022(2) 0.011(2) -0.0061(17) -0.0035(18) -0.0015(18)
C13 0.014(2) 0.028(2) 0.011(2) -0.0021(18) -0.0045(19) -0.0012(18)
C20 0.020(2) 0.031(3) 0.017(2) -0.0013(19) -0.008(2) -0.009(2)
C2 0.013(2) 0.026(2) 0.024(3) -0.005(2) -0.006(2) -0.0025(18)
C23 0.027(3) 0.029(3) 0.015(2) -0.0012(19) -0.007(2) -0.007(2)
C19 0.020(2) 0.029(2) 0.018(2) -0.0007(19) -0.009(2) -0.0092(19)
C7 0.018(2) 0.025(2) 0.029(3) -0.006(2) -0.006(2) -0.0048(19)
C12 0.022(2) 0.020(2) 0.018(2) -0.0030(18) -0.008(2) -0.0051(19)
C11 0.015(2) 0.023(2) 0.019(2) 0.0005(18) -0.008(2) -0.0048(18)
C5 0.013(2) 0.019(2) 0.023(2) -0.0024(19) -0.0058(19) 0.0016(18)
C14 0.020(2) 0.023(2) 0.018(2) -0.0057(18) -0.004(2) -0.0024(19)
C4 0.013(2) 0.024(2) 0.016(2) -0.0062(18) -0.0009(19) 0.0002(18)
C25 0.021(2) 0.037(3) 0.014(2) -0.003(2) -0.004(2) -0.013(2)
C9 0.024(2) 0.028(3) 0.017(2) -0.0026(19) -0.008(2) -0.002(2)
C24 0.029(3) 0.033(3) 0.019(2) -0.001(2) -0.009(2) -0.015(2)
C26 0.019(2) 0.028(2) 0.020(2) -0.0045(19) -0.007(2) -0.0051(19)
C1 0.020(2) 0.026(3) 0.017(2) 0.0004(19) -0.009(2) -0.008(2)
C16 0.014(2) 0.048(3) 0.014(2) -0.004(2) 0.000(2) -0.006(2)
C8 0.016(2) 0.029(3) 0.020(2) -0.002(2) 0.0010(19) -0.0026(19)
C22 0.015(2) 0.038(3) 0.018(2) -0.004(2) -0.005(2) -0.007(2)
C18 0.024(3) 0.027(3) 0.020(3) -0.0073(19) -0.010(2) -0.004(2)
C10 0.019(2) 0.025(2) 0.025(3) -0.007(2) -0.011(2) -0.0006(19)
C15 0.019(2) 0.033(3) 0.025(3) 0.001(2) -0.006(2) -0.008(2)
C17 0.019(3) 0.040(3) 0.019(3) -0.015(2) -0.004(2) 0.002(2)
_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
Br1 C6 1.909(4) . ?
O1 C1 1.200(6) . ?
O2 C2 1.213(6) . ?
N1 C3 1.410(6) . ?
N1 C11 1.395(6) . ?
N1 C1 1.395(6) . ?
N2 C2 1.389(6) . ?
N2 C19 1.407(6) . ?
N2 C1 1.403(6) . ?
C21 C20 1.456(6) . ?
C21 C26 1.393(7) . ?
C21 C22 1.398(6) . ?
C3 C2 1.479(6) . ?
C3 C4 1.329(6) . ?
C6 C7 1.378(6) . ?
C6 C5 1.387(6) . ?
C13 C12 1.464(6) . ?
C13 C14 1.394(7) . ?
C13 C18 1.395(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.325(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C23 C22 1.378(7) . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.340(6) . ?
C11 H11 0.9500 . ?
C5 C4 1.466(6) . ?
C5 C10 1.405(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(7) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(7) . ?
C25 C26 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(7) . ?
C9 C10 1.383(7) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.392(7) . ?
C16 C17 1.372(7) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.385(7) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
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
C11 N1 C3 123.8(4) . . ?
C11 N1 C1 124.6(4) . . ?
C1 N1 C3 110.0(4) . . ?
C2 N2 C19 128.2(4) . . ?
C2 N2 C1 110.8(4) . . ?
C1 N2 C19 120.0(4) . . ?
C26 C21 C20 119.6(4) . . ?
C26 C21 C22 117.9(4) . . ?
C22 C21 C20 122.5(4) . . ?
N1 C3 C2 106.1(4) . . ?
C4 C3 N1 132.1(4) . . ?
C4 C3 C2 121.8(4) . . ?
C7 C6 Br1 117.2(3) . . ?
C7 C6 C5 123.4(4) . . ?
C5 C6 Br1 119.4(3) . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 C18 118.0(4) . . ?
C18 C13 C12 119.2(4) . . ?
C21 C20 H20 117.9 . . ?
C19 C20 C21 124.2(5) . . ?
C19 C20 H20 117.9 . . ?
O2 C2 N2 125.9(4) . . ?
O2 C2 C3 128.2(4) . . ?
N2 C2 C3 105.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
N2 C19 H19 117.2 . . ?
C20 C19 N2 125.5(4) . . ?
C20 C19 H19 117.2 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(4) . . ?
C8 C7 H7 120.8 . . ?
C13 C12 H12 118.4 . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 H12 118.4 . . ?
N1 C11 H11 116.7 . . ?
C12 C11 N1 126.5(4) . . ?
C12 C11 H11 116.7 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 C10 116.8(4) . . ?
C10 C5 C4 121.2(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C3 C4 C5 129.8(4) . . ?
C3 C4 H4 115.1 . . ?
C5 C4 H4 115.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.3 . . ?
O1 C1 N1 126.9(5) . . ?
O1 C1 N2 125.9(4) . . ?
N1 C1 N2 107.1(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
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
Br1 C6 C7 C8 178.1(3) . . . . ?
Br1 C6 C5 C4 4.7(5) . . . . ?
Br1 C6 C5 C10 -178.8(3) . . . . ?
N1 C3 C2 O2 179.4(4) . . . . ?
N1 C3 C2 N2 -1.7(4) . . . . ?
N1 C3 C4 C5 7.7(8) . . . . ?
C21 C20 C19 N2 -177.6(4) . . . . ?
C3 N1 C11 C12 -163.1(4) . . . . ?
C3 N1 C1 O1 -179.4(4) . . . . ?
C3 N1 C1 N2 0.5(5) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C5 C4 C3 -140.1(5) . . . . ?
C6 C5 C10 C9 1.2(6) . . . . ?
C13 C12 C11 N1 175.7(4) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C13 C18 C17 C16 -1.6(7) . . . . ?
C20 C21 C26 C25 179.5(4) . . . . ?
C20 C21 C22 C23 -179.7(4) . . . . ?
C2 N2 C19 C20 18.9(7) . . . . ?
C2 N2 C1 O1 178.3(4) . . . . ?
C2 N2 C1 N1 -1.6(5) . . . . ?
C2 C3 C4 C5 -171.8(4) . . . . ?
C19 N2 C2 O2 -10.7(7) . . . . ?
C19 N2 C2 C3 170.3(4) . . . . ?
C19 N2 C1 O1 8.9(7) . . . . ?
C19 N2 C1 N1 -171.0(3) . . . . ?
C7 C6 C5 C4 -177.0(4) . . . . ?
C7 C6 C5 C10 -0.6(6) . . . . ?
C12 C13 C14 C15 -176.9(4) . . . . ?
C12 C13 C18 C17 177.9(4) . . . . ?
C11 N1 C3 C2 -165.5(4) . . . . ?
C11 N1 C3 C4 14.9(7) . . . . ?
C11 N1 C1 O1 -13.3(7) . . . . ?
C11 N1 C1 N2 166.6(4) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C14 C13 C12 C11 -16.2(7) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
C4 C3 C2 O2 -1.0(7) . . . . ?
C4 C3 C2 N2 177.9(4) . . . . ?
C4 C5 C10 C9 177.6(4) . . . . ?
C24 C23 C22 C21 -0.7(7) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
C26 C21 C20 C19 -158.8(5) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
C26 C25 C24 C23 -0.4(7) . . . . ?
C1 N1 C3 C2 0.7(4) . . . . ?
C1 N1 C3 C4 -178.8(5) . . . . ?
C1 N1 C11 C12 32.7(6) . . . . ?
C1 N2 C2 O2 -179.0(4) . . . . ?
C1 N2 C2 C3 2.1(5) . . . . ?
C1 N2 C19 C20 -173.7(4) . . . . ?
C8 C9 C10 C5 -1.1(7) . . . . ?
C22 C21 C20 C19 22.0(7) . . . . ?
C22 C21 C26 C25 -1.2(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C18 C13 C12 C11 166.4(4) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
C10 C5 C4 C3 43.6(7) . . . . ?
C10 C9 C8 C7 0.3(7) . . . . ?
C15 C16 C17 C18 1.9(7) . . . . ?
C17 C16 C15 C14 -1.0(7) . . . . ?
_shelx_res_file
;
TITL mo_LNB387_Bis_0m_4_a.res in P-1
mo_lnb387_bis_0m_4_a.res
created by SHELXL-2018/3 at 12:35:51 on 29-Apr-2021
REM Old TITL mo_LNB387_Bis_0m_4 in P1
REM SHELXT solution in P-1
REM R1 0.110, Rweak 0.014, Alpha 0.073, Orientation as input
REM Formula found by SHELXT: C26 Br N2 O2
CELL 0.71073 9.2065 10.37 12.059 77.804 72.89 73.581
ZERR 2 0.0011 0.0013 0.0015 0.003 0.003 0.003
LATT 1
SFAC C H Br N O
UNIT 52 38 2 4 4
L.S. 10
PLAN 5
SIZE 0.08 0.43 1.1
TEMP -173.15
CONF
BOND $H
LIST 6
MORE -1
fmap 2
acta
OMIT 0 0 1
OMIT -2 -4 3
REM
REM
REM
WGHT 0.078400 1.031800
BASF 0.29995
FVAR 0.61122
BR1 3 0.723033 0.971266 0.713584 11.00000 0.02980 0.02990 =
0.01701 -0.00775 -0.00555 -0.00770
O1 5 0.666977 0.341170 0.548610 11.00000 0.03329 0.02372 =
0.01971 -0.00549 -0.00269 -0.00946
O2 5 0.357999 0.652475 0.790294 11.00000 0.02368 0.02771 =
0.02702 -0.00732 0.00115 -0.00473
N1 4 0.666687 0.565371 0.548299 11.00000 0.01493 0.02022 =
0.01453 -0.00535 -0.00371 -0.00434
N2 4 0.486383 0.471454 0.685835 11.00000 0.01789 0.02581 =
0.01415 -0.00388 -0.00263 -0.00727
C21 1 0.234388 0.262569 0.915781 11.00000 0.02114 0.03038 =
0.01288 -0.00327 -0.00839 -0.00886
C3 1 0.574980 0.666068 0.619235 11.00000 0.00926 0.02591 =
0.01655 -0.00369 -0.00236 -0.00110
C6 1 0.736967 0.968445 0.552972 11.00000 0.01537 0.02208 =
0.01111 -0.00610 -0.00346 -0.00153
C13 1 1.027681 0.522814 0.295098 11.00000 0.01363 0.02820 =
0.01123 -0.00209 -0.00454 -0.00117
C20 1 0.294334 0.376452 0.842584 11.00000 0.02029 0.03149 =
0.01702 -0.00133 -0.00758 -0.00896
AFIX 43
H20 2 0.238002 0.465446 0.858378 11.00000 -1.20000
AFIX 0
C2 1 0.459041 0.602415 0.710483 11.00000 0.01281 0.02595 =
0.02403 -0.00466 -0.00582 -0.00251
C23 1 0.268708 0.025161 0.997894 11.00000 0.02706 0.02927 =
0.01488 -0.00122 -0.00703 -0.00678
AFIX 43
H23 2 0.334322 -0.063633 1.004822 11.00000 -1.20000
AFIX 0
C19 1 0.422473 0.363890 0.755328 11.00000 0.01995 0.02854 =
0.01767 -0.00071 -0.00948 -0.00922
AFIX 43
H19 2 0.475654 0.274704 0.738275 11.00000 -1.20000
AFIX 0
C7 1 0.817798 1.054284 0.470550 11.00000 0.01759 0.02453 =
0.02853 -0.00561 -0.00607 -0.00483
AFIX 43
H7 2 0.861514 1.113921 0.493728 11.00000 -1.20000
AFIX 0
C12 1 0.883250 0.500934 0.380347 11.00000 0.02247 0.02029 =
0.01816 -0.00298 -0.00796 -0.00512
AFIX 43
H12 2 0.839880 0.431229 0.372807 11.00000 -1.20000
AFIX 0
C11 1 0.809201 0.574352 0.468478 11.00000 0.01520 0.02312 =
0.01859 0.00046 -0.00771 -0.00482
AFIX 43
H11 2 0.858773 0.639008 0.477479 11.00000 -1.20000
AFIX 0
C5 1 0.670239 0.879511 0.524511 11.00000 0.01324 0.01934 =
0.02260 -0.00244 -0.00577 0.00161
C14 1 1.080095 0.640580 0.279834 11.00000 0.02049 0.02334 =
0.01764 -0.00571 -0.00409 -0.00240
AFIX 43
H14 2 1.023575 0.708486 0.328761 11.00000 -1.20000
AFIX 0
C4 1 0.578550 0.794359 0.614619 11.00000 0.01266 0.02441 =
0.01620 -0.00624 -0.00091 0.00022
AFIX 43
H4 2 0.511466 0.837446 0.679614 11.00000 -1.20000
AFIX 0
C25 1 0.016044 0.178234 1.047053 11.00000 0.02079 0.03724 =
0.01389 -0.00324 -0.00391 -0.01260
AFIX 43
H25 2 -0.091500 0.194573 1.087439 11.00000 -1.20000
AFIX 0
C9 1 0.768950 0.964855 0.320805 11.00000 0.02398 0.02771 =
0.01744 -0.00258 -0.00769 -0.00153
AFIX 43
H9 2 0.780817 0.963229 0.240109 11.00000 -1.20000
AFIX 0
C24 1 0.110896 0.048811 1.058053 11.00000 0.02863 0.03325 =
0.01854 -0.00089 -0.00920 -0.01529
AFIX 43
H24 2 0.068871 -0.023781 1.106365 11.00000 -1.20000
AFIX 0
C26 1 0.077648 0.283729 0.977360 11.00000 0.01915 0.02824 =
0.01966 -0.00446 -0.00686 -0.00508
AFIX 43
H26 2 0.011839 0.372520 0.971277 11.00000 -1.20000
AFIX 0
C1 1 0.613970 0.446204 0.588660 11.00000 0.02010 0.02571 =
0.01739 0.00042 -0.00882 -0.00804
C16 1 1.297777 0.561242 0.122340 11.00000 0.01416 0.04773 =
0.01402 -0.00446 0.00031 -0.00589
AFIX 43
H16 2 1.388340 0.575085 0.062861 11.00000 -1.20000
AFIX 0
C8 1 0.833809 1.051597 0.353268 11.00000 0.01564 0.02936 =
0.02002 -0.00198 0.00101 -0.00261
AFIX 43
H8 2 0.889534 1.109537 0.294921 11.00000 -1.20000
AFIX 0
C22 1 0.328813 0.131226 0.928434 11.00000 0.01525 0.03778 =
0.01792 -0.00422 -0.00455 -0.00665
AFIX 43
H22 2 0.436483 0.114775 0.888379 11.00000 -1.20000
AFIX 0
C18 1 1.114359 0.424780 0.222370 11.00000 0.02396 0.02675 =
0.01985 -0.00731 -0.00966 -0.00371
AFIX 43
H18 2 1.080687 0.343904 0.230735 11.00000 -1.20000
AFIX 0
C10 1 0.686912 0.880387 0.404763 11.00000 0.01880 0.02515 =
0.02453 -0.00706 -0.01062 -0.00059
AFIX 43
H10 2 0.641384 0.822385 0.381241 11.00000 -1.20000
AFIX 0
C15 1 1.213059 0.659819 0.194551 11.00000 0.01871 0.03255 =
0.02493 0.00145 -0.00629 -0.00810
AFIX 43
H15 2 1.246920 0.740823 0.185105 11.00000 -1.20000
AFIX 0
C17 1 1.248908 0.443842 0.138104 11.00000 0.01892 0.03952 =
0.01931 -0.01484 -0.00375 0.00208
AFIX 43
H17 2 1.307939 0.374921 0.090750 11.00000 -1.20000
AFIX 0
HKLF 5
REM mo_LNB387_Bis_0m_4_a.res in P-1
REM wR2 = 0.138271, GooF = S = 1.02916, Restrained GooF = 1.02916 for all data
REM R1 = 0.053071 for 3024 Fo > 4sig(Fo) and 0.076457 for all 3678 data
REM 281 parameters refined using 0 restraints
END
WGHT 0.0784 1.0464
REM Highest difference peak 0.811, deepest hole -0.626, 1-sigma level 0.127
Q1 1 0.6997 1.0797 0.6922 11.00000 0.05 0.81
Q2 1 0.7559 0.8737 0.7239 11.00000 0.05 0.78
Q3 1 0.6890 0.2562 0.5975 11.00000 0.05 0.53
Q4 1 1.2442 0.2689 0.1016 11.00000 0.05 0.52
Q5 1 0.6991 1.1783 0.5241 11.00000 0.05 0.52
;
_shelx_res_checksum 96511
_olex2_date_sample_data_collection 2021-04-15
_olex2_date_sample_submission 2021-04-15
_olex2_exptl_crystal_mounting_method
'Frozen on a Mitegen cryoloop in Paretone oil.'
_olex2_submission_original_sample_id LNB387_bis
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.700(3)
2 0.300(3)
#######################################################################
#
# 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_LNB348
_database_code_depnum_ccdc_archive 'CCDC 2099682'
loop_
_audit_author_name
_audit_author_address
'David Wragg'
;University of Oslo
Norway
;
_audit_update_record
;
2021-07-27 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_audit_creation_date 2021-02-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number 2018/3
loop_
_audit_author_email
l.n.berntsen@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_name_common ?
_chemical_name_systematic N-(1,1-cyclopentenyl)phthalimide
_chemical_formula_moiety 'C13 H11 N O2'
_chemical_formula_sum 'C13 H11 N O2'
_chemical_formula_weight 213.23
_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'
O O 0.0106 0.0060 '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 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 11.9019(13)
_cell_length_b 11.4470(13)
_cell_length_c 7.4837(8)
_cell_angle_alpha 90
_cell_angle_beta 101.078(3)
_cell_angle_gamma 90
_cell_volume 1000.59(19)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9691
_cell_measurement_temperature 103.7
_cell_measurement_theta_max 33.09
_cell_measurement_theta_min 2.49
_shelx_estimated_absorpt_T_max 0.990
_shelx_estimated_absorpt_T_min 0.936
_exptl_absorpt_coefficient_mu 0.096
_exptl_absorpt_correction_T_max 0.7465
_exptl_absorpt_correction_T_min 0.6902
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9246.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 448
_exptl_crystal_size_max 0.7
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0354
_diffrn_reflns_av_unetI/netI 0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 20966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.504
_diffrn_reflns_theta_min 2.491
_diffrn_ambient_temperature 103.7
_diffrn_detector 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type 'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\w and \f shutterless scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_type 'Incoatec I\ms'
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 2616
_reflns_number_total 3055
_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 'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.423
_refine_diff_density_min -0.502
_refine_diff_density_rms 0.060
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 3055
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0549
_refine_ls_R_factor_gt 0.0461
_refine_ls_restrained_S_all 1.046
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1215
_refine_ls_wR_factor_ref 0.1272
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C6(H6), C13(H13)
;
_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
O1 O 0.29156(7) 0.56810(7) 0.11260(12) 0.01727(19) Uani 1 1 d . . . . .
O2 O 0.29912(7) 0.23944(8) 0.46716(13) 0.0226(2) Uani 1 1 d . . . . .
N1 N 0.26323(7) 0.40806(8) 0.29110(12) 0.01174(19) Uani 1 1 d . . . . .
C11 C -0.05066(11) 0.35614(12) 0.2376(3) 0.0320(3) Uani 1 1 d . . . . .
H11A H -0.084672 0.326604 0.339625 0.038 Uiso 1 1 calc R U . . .
H11B H -0.098774 0.329825 0.121692 0.038 Uiso 1 1 calc R U . . .
C10 C 0.06994(11) 0.31133(12) 0.2535(2) 0.0284(3) Uani 1 1 d . . . . .
H10A H 0.090704 0.259968 0.361195 0.034 Uiso 1 1 calc R U . . .
H10B H 0.077761 0.266477 0.143412 0.034 Uiso 1 1 calc R U . . .
C9 C 0.14290(9) 0.41431(9) 0.27234(15) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.32915(9) 0.48734(9) 0.20934(14) 0.0116(2) Uani 1 1 d . . . . .
C2 C 0.45024(9) 0.44933(9) 0.26719(14) 0.0116(2) Uani 1 1 d . . . . .
C3 C 0.55006(9) 0.49852(10) 0.23251(15) 0.0146(2) Uani 1 1 d . . . . .
H3 H 0.548750 0.567261 0.161013 0.018 Uiso 1 1 calc R U . . .
C4 C 0.65322(9) 0.44268(10) 0.30729(16) 0.0166(2) Uani 1 1 d . . . . .
H4 H 0.723375 0.473912 0.285787 0.020 Uiso 1 1 calc R U . . .
C12 C -0.04367(10) 0.49042(11) 0.24334(17) 0.0188(2) Uani 1 1 d . . . . .
H12A H -0.087060 0.524740 0.129295 0.023 Uiso 1 1 calc R U . . .
H12B H -0.074629 0.521601 0.347412 0.023 Uiso 1 1 calc R U . . .
C5 C 0.65460(9) 0.34213(10) 0.41263(16) 0.0167(2) Uani 1 1 d . . . . .
H5 H 0.725675 0.305763 0.461072 0.020 Uiso 1 1 calc R U . . .
C6 C 0.55341(9) 0.29378(10) 0.44836(15) 0.0153(2) Uani 1 1 d . . . . .
H6 H 0.554166 0.225786 0.521368 0.018 Uiso 1 1 calc R U . . .
C7 C 0.45188(9) 0.34925(9) 0.37274(14) 0.0122(2) Uani 1 1 d . . . . .
C8 C 0.33255(9) 0.32024(10) 0.38758(15) 0.0136(2) Uani 1 1 d . . . . .
C13 C 0.08266(10) 0.51703(11) 0.26501(18) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.115280 0.593038 0.272397 0.025 Uiso 1 1 calc R U . . .
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
O1 0.0144(4) 0.0154(4) 0.0217(4) 0.0063(3) 0.0028(3) 0.0002(3)
O2 0.0186(4) 0.0220(4) 0.0278(5) 0.0133(4) 0.0057(3) 0.0005(3)
N1 0.0103(4) 0.0115(4) 0.0140(4) 0.0020(3) 0.0037(3) 0.0000(3)
C11 0.0121(5) 0.0198(6) 0.0628(10) 0.0064(6) 0.0037(6) -0.0029(4)
C10 0.0142(5) 0.0211(6) 0.0502(9) -0.0017(6) 0.0071(5) -0.0035(4)
C9 0.0104(4) 0.0138(5) 0.0140(5) 0.0003(4) 0.0034(3) -0.0005(3)
C1 0.0114(4) 0.0112(4) 0.0122(4) -0.0006(3) 0.0025(3) -0.0013(3)
C2 0.0110(4) 0.0118(4) 0.0118(4) -0.0016(3) 0.0016(3) -0.0001(3)
C3 0.0130(5) 0.0155(5) 0.0154(5) -0.0013(4) 0.0030(4) -0.0018(4)
C4 0.0113(5) 0.0193(5) 0.0189(5) -0.0048(4) 0.0025(4) -0.0019(4)
C12 0.0120(5) 0.0192(5) 0.0246(6) 0.0013(4) 0.0021(4) 0.0005(4)
C5 0.0119(5) 0.0180(5) 0.0186(5) -0.0047(4) -0.0009(4) 0.0024(4)
C6 0.0150(5) 0.0143(5) 0.0157(5) -0.0010(4) 0.0006(4) 0.0024(4)
C7 0.0118(4) 0.0127(5) 0.0118(4) -0.0011(4) 0.0018(3) 0.0004(3)
C8 0.0132(5) 0.0135(5) 0.0138(5) 0.0014(4) 0.0024(4) 0.0014(4)
C13 0.0131(5) 0.0206(5) 0.0303(6) -0.0031(5) 0.0065(4) -0.0026(4)
_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
O1 C1 1.2061(13) . ?
O2 C8 1.2081(14) . ?
N1 C9 1.4137(13) . ?
N1 C1 1.4134(13) . ?
N1 C8 1.4084(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.5073(18) . ?
C11 C12 1.5395(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.4549(16) . ?
C9 C13 1.3728(16) . ?
C1 C2 1.4879(14) . ?
C2 C3 1.3836(14) . ?
C2 C7 1.3896(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4019(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3934(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5120(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3971(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3859(15) . ?
C7 C8 1.4834(15) . ?
C13 H13 0.9500 . ?
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
C1 N1 C9 124.09(9) . . ?
C8 N1 C9 124.71(9) . . ?
C8 N1 C1 111.16(9) . . ?
H11A C11 H11B 108.6 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
C10 C11 C12 106.98(10) . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C9 C10 C11 105.87(11) . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
N1 C9 C10 122.89(10) . . ?
C13 C9 N1 123.96(10) . . ?
C13 C9 C10 113.12(10) . . ?
O1 C1 N1 125.40(10) . . ?
O1 C1 C2 128.73(10) . . ?
N1 C1 C2 105.87(9) . . ?
C3 C2 C1 130.17(10) . . ?
C3 C2 C7 121.56(10) . . ?
C7 C2 C1 108.27(9) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.21(10) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.11(10) . . ?
C5 C4 H4 119.4 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 C11 104.56(10) . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.24(10) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.15(10) . . ?
C7 C6 H6 121.4 . . ?
C2 C7 C8 108.54(9) . . ?
C6 C7 C2 121.72(10) . . ?
C6 C7 C8 129.73(10) . . ?
O2 C8 N1 125.68(10) . . ?
O2 C8 C7 128.24(10) . . ?
N1 C8 C7 106.07(9) . . ?
C9 C13 C12 109.43(10) . . ?
C9 C13 H13 125.3 . . ?
C12 C13 H13 125.3 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 3.11(19) . . . . ?
O1 C1 C2 C7 -177.67(11) . . . . ?
N1 C9 C13 C12 179.61(10) . . . . ?
N1 C1 C2 C3 -177.13(11) . . . . ?
N1 C1 C2 C7 2.09(11) . . . . ?
C11 C10 C9 N1 179.94(11) . . . . ?
C11 C10 C9 C13 -1.73(17) . . . . ?
C11 C12 C13 C9 -0.32(15) . . . . ?
C10 C11 C12 C13 -0.71(16) . . . . ?
C10 C9 C13 C12 1.30(16) . . . . ?
C9 N1 C1 O1 -1.12(17) . . . . ?
C9 N1 C1 C2 179.11(9) . . . . ?
C9 N1 C8 O2 -0.30(18) . . . . ?
C9 N1 C8 C7 -179.41(9) . . . . ?
C1 N1 C9 C10 141.53(12) . . . . ?
C1 N1 C9 C13 -36.62(17) . . . . ?
C1 N1 C8 O2 -178.17(11) . . . . ?
C1 N1 C8 C7 2.72(12) . . . . ?
C1 C2 C3 C4 179.57(10) . . . . ?
C1 C2 C7 C6 -179.32(10) . . . . ?
C1 C2 C7 C8 -0.48(12) . . . . ?
C2 C3 C4 C5 -0.25(16) . . . . ?
C2 C7 C8 O2 179.61(12) . . . . ?
C2 C7 C8 N1 -1.31(12) . . . . ?
C3 C2 C7 C6 -0.02(16) . . . . ?
C3 C2 C7 C8 178.82(10) . . . . ?
C3 C4 C5 C6 -0.37(17) . . . . ?
C4 C5 C6 C7 0.78(16) . . . . ?
C12 C11 C10 C9 1.42(17) . . . . ?
C5 C6 C7 C2 -0.59(16) . . . . ?
C5 C6 C7 C8 -179.16(10) . . . . ?
C6 C7 C8 O2 -1.7(2) . . . . ?
C6 C7 C8 N1 177.40(11) . . . . ?
C7 C2 C3 C4 0.45(16) . . . . ?
C8 N1 C9 C10 -36.08(17) . . . . ?
C8 N1 C9 C13 145.77(12) . . . . ?
C8 N1 C1 O1 176.77(11) . . . . ?
C8 N1 C1 C2 -3.00(11) . . . . ?
_shelx_res_file
;
TITL LNB348_a.res in P2(1)/c
lnb348.res
created by SHELXL-2018/3 at 20:02:28 on 14-Feb-2021
CELL 0.71073 11.9019 11.447 7.4837 90 101.078 90
ZERR 4 0.0013 0.0013 0.0008 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 52 44 4 8
L.S. 20
PLAN 20 0 0
SIZE 0.1 0.5 0.7
TEMP -169.45
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
OMIT 1 0 0
REM
REM
REM
WGHT 0.070900 0.432200
FVAR 1.03663
O1 4 0.291559 0.568097 0.112596 11.00000 0.01437 0.01543 =
0.02173 0.00635 0.00276 0.00018
O2 4 0.299121 0.239443 0.467162 11.00000 0.01857 0.02198 =
0.02778 0.01333 0.00572 0.00054
N1 3 0.263233 0.408063 0.291096 11.00000 0.01025 0.01152 =
0.01400 0.00200 0.00374 0.00004
C11 1 -0.050657 0.356139 0.237589 11.00000 0.01207 0.01978 =
0.06283 0.00642 0.00371 -0.00294
AFIX 23
H11A 2 -0.084672 0.326604 0.339625 11.00000 -1.20000
H11B 2 -0.098774 0.329825 0.121692 11.00000 -1.20000
AFIX 0
C10 1 0.069941 0.311329 0.253469 11.00000 0.01416 0.02114 =
0.05016 -0.00172 0.00712 -0.00346
AFIX 23
H10A 2 0.090704 0.259968 0.361195 11.00000 -1.20000
H10B 2 0.077761 0.266477 0.143412 11.00000 -1.20000
AFIX 0
C9 1 0.142903 0.414313 0.272341 11.00000 0.01036 0.01375 =
0.01403 0.00032 0.00336 -0.00048
C1 1 0.329152 0.487336 0.209343 11.00000 0.01145 0.01121 =
0.01224 -0.00062 0.00253 -0.00133
C2 1 0.450242 0.449334 0.267190 11.00000 0.01098 0.01178 =
0.01176 -0.00164 0.00163 -0.00008
C3 1 0.550064 0.498520 0.232510 11.00000 0.01302 0.01546 =
0.01540 -0.00133 0.00299 -0.00180
AFIX 43
H3 2 0.548750 0.567261 0.161013 11.00000 -1.20000
AFIX 0
C4 1 0.653223 0.442676 0.307292 11.00000 0.01130 0.01932 =
0.01889 -0.00481 0.00251 -0.00187
AFIX 43
H4 2 0.723375 0.473912 0.285787 11.00000 -1.20000
AFIX 0
C12 1 -0.043670 0.490416 0.243339 11.00000 0.01198 0.01922 =
0.02461 0.00130 0.00207 0.00046
AFIX 23
H12A 2 -0.087060 0.524740 0.129295 11.00000 -1.20000
H12B 2 -0.074629 0.521601 0.347412 11.00000 -1.20000
AFIX 0
C5 1 0.654595 0.342126 0.412633 11.00000 0.01192 0.01802 =
0.01860 -0.00474 -0.00094 0.00239
AFIX 43
H5 2 0.725675 0.305763 0.461072 11.00000 -1.20000
AFIX 0
C6 1 0.553411 0.293779 0.448359 11.00000 0.01502 0.01429 =
0.01567 -0.00099 0.00064 0.00238
AFIX 43
H6 2 0.554166 0.225786 0.521368 11.00000 -1.20000
AFIX 0
C7 1 0.451884 0.349249 0.372738 11.00000 0.01183 0.01274 =
0.01182 -0.00115 0.00182 0.00040
C8 1 0.332549 0.320245 0.387576 11.00000 0.01324 0.01354 =
0.01385 0.00139 0.00237 0.00139
C13 1 0.082661 0.517033 0.265006 11.00000 0.01307 0.02064 =
0.03030 -0.00312 0.00650 -0.00259
AFIX 43
H13 2 0.115280 0.593038 0.272397 11.00000 -1.20000
AFIX 0
HKLF 4
REM LNB348_a.res in P2(1)/c
REM wR2 = 0.127207, GooF = S = 1.04631, Restrained GooF = 1.04631 for all data
REM R1 = 0.046136 for 2616 Fo > 4sig(Fo) and 0.054940 for all 3055 data
REM 145 parameters refined using 0 restraints
END
WGHT 0.0709 0.4322
REM Instructions for potential hydrogen bonds
HTAB C10 O2
REM Highest difference peak 0.423, deepest hole -0.502, 1-sigma level 0.060
Q1 1 0.3971 0.3333 0.3911 11.00000 0.05 0.42
Q2 1 0.6007 0.4728 0.2784 11.00000 0.05 0.41
Q3 1 0.4988 0.4811 0.2506 11.00000 0.05 0.41
Q4 1 0.0926 0.2378 0.2591 11.00000 0.05 0.41
Q5 1 0.3955 0.4758 0.2399 11.00000 0.05 0.41
Q6 1 -0.1107 0.3197 0.2199 11.00000 0.05 0.38
Q7 1 0.0208 0.5044 0.2540 11.00000 0.05 0.38
Q8 1 0.6015 0.3230 0.4223 11.00000 0.05 0.37
Q9 1 0.5012 0.3253 0.4129 11.00000 0.05 0.36
Q10 1 0.1074 0.3630 0.2591 11.00000 0.05 0.36
Q11 1 0.4551 0.4019 0.3257 11.00000 0.05 0.35
Q12 1 0.1202 0.4733 0.2526 11.00000 0.05 0.35
Q13 1 0.2939 0.4467 0.2520 11.00000 0.05 0.32
Q14 1 0.6476 0.3980 0.3692 11.00000 0.05 0.32
Q15 1 0.2935 0.3613 0.3357 11.00000 0.05 0.30
Q16 1 0.2037 0.4162 0.2925 11.00000 0.05 0.27
Q17 1 0.0057 0.3302 0.2339 11.00000 0.05 0.25
Q18 1 -0.0504 0.4259 0.2504 11.00000 0.05 0.24
Q19 1 0.0959 0.5797 0.1558 11.00000 0.05 0.22
Q20 1 0.1125 0.5770 0.3620 11.00000 0.05 0.21
;
_shelx_res_checksum 93621
_olex2_date_sample_data_collection 2021-02-12
_olex2_date_sample_submission 2021-02-02
_olex2_exptl_crystal_mounting_method
'Frozen on a Mitegen cryoloop in Paretone oil.'
_olex2_submission_original_sample_id LNB348
_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_LNB381_twin
_database_code_depnum_ccdc_archive 'CCDC 2099683'
loop_
_audit_author_name
_audit_author_address
'David Wragg'
;University of Oslo
Norway
;
_audit_update_record
;
2021-07-27 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_audit_creation_date 2021-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
loop_
_audit_author_email
l.n.berntsen@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_name_common ?
_chemical_name_systematic (E,E)-1,3-distyryl-5-fluorouracil
_chemical_formula_moiety 'C20 H15 F N2 O2'
_chemical_formula_sum 'C20 H15 F N2 O2'
_chemical_formula_weight 334.34
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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 trigonal
_space_group_IT_number 161
_space_group_name_H-M_alt 'R 3 c'
_space_group_name_Hall 'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
_cell_length_a 33.8915(10)
_cell_length_b 33.8915(10)
_cell_length_c 7.0535(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 7016.4(14)
_cell_formula_units_Z 18
_cell_measurement_reflns_used 1455
_cell_measurement_temperature 99.9
_cell_measurement_theta_max 24.69
_cell_measurement_theta_min 2.40
_shelx_estimated_absorpt_T_max 0.982
_shelx_estimated_absorpt_T_min 0.957
_exptl_absorpt_coefficient_mu 0.101
_exptl_absorpt_correction_T_max 0.745
_exptl_absorpt_correction_T_min 0.700
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
Final HKLF 4 output contains 31204 reflections, Rint = 0.0562
(21115 with I > 3sig(I), Rint = 0.0420)
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.424
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 3132
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.18
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_unetI/netI 0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_h_min -41
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -35
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 5543
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.387
_diffrn_reflns_theta_min 2.082
_diffrn_ambient_temperature 99.9
_diffrn_detector 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type 'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\w and \f shutterless scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_type 'Incoatec I\ms'
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.919
_reflns_Friedel_fraction_full 0.968
_reflns_Friedel_fraction_max 0.927
_reflns_number_gt 4523
_reflns_number_total 5543
_reflns_special_details
;
_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. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XL (Sheldrick, 2008)'
_computing_structure_solution ?
_refine_diff_density_max 0.247
_refine_diff_density_min -0.270
_refine_diff_density_rms 0.062
_refine_ls_abs_structure_details
;
Flack x determined using 982 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack -0.2(6)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 228
_refine_ls_number_reflns 5543
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0803
_refine_ls_R_factor_gt 0.0537
_refine_ls_restrained_S_all 1.052
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+4.9561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0966
_refine_ls_wR_factor_ref 0.1076
_refine_special_details ?
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.34163
0.26796 0.39041
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
C16(H16), C17(H17), C6(H6), C5(H5), C13(H13), C12(H12), C11(H11), C14(H14),
C00J(H00J), C19(H19), C18(H18), C4(H4), C8(H8), C9(H9), C10(H10)
;
_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
F1 F 0.02236(9) 0.32037(9) 0.5801(4) 0.0237(7) Uani 1 1 d . . . . .
O1 O 0.05297(10) 0.26365(11) 0.6900(5) 0.0197(8) Uani 1 1 d . . . . .
O2 O 0.19727(10) 0.36854(11) 0.4896(5) 0.0226(8) Uani 1 1 d . . . . .
N1 N 0.12543(12) 0.31391(12) 0.5825(5) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.14091(12) 0.38585(12) 0.4682(6) 0.0141(9) Uani 1 1 d . . . . .
C2 C 0.07894(15) 0.30017(15) 0.6173(7) 0.0148(10) Uani 1 1 d . . . . .
C15 C 0.20396(15) 0.51277(15) 0.3740(6) 0.0131(10) Uani 1 1 d . . . . .
C16 C 0.24424(15) 0.52291(15) 0.2790(6) 0.0131(10) Uani 1 1 d . . . . .
H16 H 0.251042 0.499313 0.256380 0.016 Uiso 1 1 calc R . . . .
C7 C 0.18884(16) 0.24869(15) 0.6730(6) 0.0152(10) Uani 1 1 d . . . . .
C3 C 0.15731(14) 0.35661(14) 0.5119(7) 0.0150(10) Uani 1 1 d . . . . .
C17 C 0.27424(15) 0.56658(14) 0.2176(6) 0.0158(11) Uani 1 1 d . . . . .
H17 H 0.301521 0.572871 0.154314 0.019 Uiso 1 1 calc R . . . .
C1 C 0.06677(14) 0.33317(16) 0.5580(7) 0.0150(10) Uani 1 1 d . . . . .
C6 C 0.17932(15) 0.28504(15) 0.6192(7) 0.0153(10) Uani 1 1 d . . . . .
H6 H 0.203905 0.312968 0.574190 0.018 Uiso 1 1 calc R . . . .
C5 C 0.13846(16) 0.28115(15) 0.6299(6) 0.0157(11) Uani 1 1 d . . . . .
H5 H 0.114709 0.252735 0.675221 0.019 Uiso 1 1 calc R . . . .
C13 C 0.17395(15) 0.43030(15) 0.4068(7) 0.0150(10) Uani 1 1 d . . . . .
H13 H 0.199494 0.433744 0.337285 0.018 Uiso 1 1 calc R . . . .
C12 C 0.23409(16) 0.25932(16) 0.6907(7) 0.0180(11) Uani 1 1 d . . . . .
H12 H 0.257806 0.289416 0.663881 0.022 Uiso 1 1 calc R . . . .
C11 C 0.24510(17) 0.22691(16) 0.7467(7) 0.0187(11) Uani 1 1 d . . . . .
H11 H 0.276133 0.234935 0.759495 0.022 Uiso 1 1 calc R . . . .
C14 C 0.17097(15) 0.46706(15) 0.4413(6) 0.0140(10) Uani 1 1 d . . . . .
H14 H 0.145865 0.463607 0.514203 0.017 Uiso 1 1 calc R . . . .
C00J C 0.26454(15) 0.60123(15) 0.2484(7) 0.0163(11) Uani 1 1 d . . . . .
H00J H 0.284931 0.631181 0.204421 0.020 Uiso 1 1 calc R . . . .
C19 C 0.19508(15) 0.54841(14) 0.4051(7) 0.0155(11) Uani 1 1 d . . . . .
H19 H 0.168045 0.542452 0.469591 0.019 Uiso 1 1 calc R . . . .
C18 C 0.22506(15) 0.59216(15) 0.3433(7) 0.0182(11) Uani 1 1 d . . . . .
H18 H 0.218589 0.615982 0.365878 0.022 Uiso 1 1 calc R . . . .
C4 C 0.09580(15) 0.37344(16) 0.4879(7) 0.0160(10) Uani 1 1 d . . . . .
H4 H 0.085636 0.393843 0.451114 0.019 Uiso 1 1 calc R . . . .
C8 C 0.15497(16) 0.20426(16) 0.7101(7) 0.0180(11) Uani 1 1 d . . . . .
H8 H 0.123904 0.196178 0.698043 0.022 Uiso 1 1 calc R . . . .
C9 C 0.16571(16) 0.17158(15) 0.7644(7) 0.0196(11) Uani 1 1 d . . . . .
H9 H 0.142045 0.141293 0.788488 0.023 Uiso 1 1 calc R . . . .
C10 C 0.21093(16) 0.18280(16) 0.7841(7) 0.0187(11) Uani 1 1 d . . . . .
H10 H 0.218319 0.160416 0.822785 0.022 Uiso 1 1 calc R . . . .
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
F1 0.0110(14) 0.0199(15) 0.0397(19) 0.0056(13) 0.0036(12) 0.0075(12)
O1 0.0158(17) 0.0163(18) 0.0238(19) 0.0052(15) 0.0031(15) 0.0055(15)
O2 0.0137(19) 0.0158(17) 0.039(2) 0.0081(16) 0.0049(16) 0.0081(16)
N1 0.012(2) 0.0104(19) 0.016(2) 0.0012(16) 0.0011(16) 0.0046(16)
N2 0.012(2) 0.010(2) 0.019(2) 0.0018(17) 0.0011(16) 0.0041(17)
C2 0.013(2) 0.015(3) 0.015(3) -0.002(2) 0.000(2) 0.006(2)
C15 0.012(2) 0.012(2) 0.013(3) -0.0017(19) -0.0028(19) 0.005(2)
C16 0.016(2) 0.013(2) 0.013(2) -0.0020(19) -0.0017(19) 0.009(2)
C7 0.020(3) 0.017(2) 0.012(3) 0.0005(19) 0.001(2) 0.011(2)
C3 0.013(3) 0.009(2) 0.020(3) 0.000(2) 0.001(2) 0.003(2)
C17 0.013(2) 0.017(2) 0.017(3) 0.001(2) 0.000(2) 0.007(2)
C1 0.009(2) 0.016(3) 0.018(3) 0.000(2) 0.000(2) 0.005(2)
C6 0.015(2) 0.009(2) 0.019(3) 0.001(2) 0.001(2) 0.0034(19)
C5 0.021(3) 0.013(2) 0.013(3) 0.001(2) -0.002(2) 0.008(2)
C13 0.013(2) 0.014(2) 0.016(3) 0.004(2) 0.003(2) 0.005(2)
C12 0.019(3) 0.018(3) 0.014(3) 0.000(2) 0.004(2) 0.008(2)
C11 0.019(3) 0.027(3) 0.017(3) -0.001(2) 0.000(2) 0.017(2)
C14 0.013(2) 0.017(2) 0.012(3) 0.001(2) 0.001(2) 0.007(2)
C00J 0.016(2) 0.010(2) 0.019(3) 0.004(2) 0.000(2) 0.004(2)
C19 0.014(2) 0.018(3) 0.016(3) 0.001(2) 0.002(2) 0.009(2)
C18 0.018(3) 0.014(2) 0.025(3) -0.002(2) -0.001(2) 0.009(2)
C4 0.014(2) 0.016(3) 0.020(3) -0.002(2) -0.003(2) 0.010(2)
C8 0.016(3) 0.019(3) 0.020(3) -0.001(2) 0.000(2) 0.010(2)
C9 0.022(3) 0.016(3) 0.020(3) 0.003(2) 0.002(2) 0.009(2)
C10 0.024(3) 0.024(3) 0.015(3) 0.002(2) -0.001(2) 0.017(2)
_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
F1 C1 1.351(5) . ?
O1 C2 1.217(5) . ?
O2 C3 1.214(5) . ?
N1 C2 1.423(6) . ?
N1 C3 1.395(5) . ?
N1 C5 1.425(6) . ?
N2 C3 1.391(6) . ?
N2 C13 1.423(5) . ?
N2 C4 1.375(6) . ?
C2 C1 1.434(6) . ?
C15 C16 1.400(6) . ?
C15 C14 1.464(6) . ?
C15 C19 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C7 C6 1.471(6) . ?
C7 C12 1.395(6) . ?
C7 C8 1.388(6) . ?
C17 H17 0.9500 . ?
C17 C00J 1.386(6) . ?
C1 C4 1.316(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.326(6) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.322(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(6) . ?
C14 H14 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C18 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
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
C2 N1 C5 115.4(4) . . ?
C3 N1 C2 123.9(4) . . ?
C3 N1 C5 120.7(4) . . ?
C3 N2 C13 116.0(4) . . ?
C4 N2 C3 122.6(4) . . ?
C4 N2 C13 121.4(4) . . ?
O1 C2 N1 121.7(4) . . ?
O1 C2 C1 124.9(4) . . ?
N1 C2 C1 113.4(4) . . ?
C16 C15 C14 123.4(4) . . ?
C19 C15 C16 117.8(4) . . ?
C19 C15 C14 118.8(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C7 C6 118.7(4) . . ?
C8 C7 C6 123.3(4) . . ?
C8 C7 C12 118.0(4) . . ?
O2 C3 N1 123.2(4) . . ?
O2 C3 N2 120.7(4) . . ?
N2 C3 N1 116.1(4) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C00J 120.0(4) . . ?
C00J C17 H17 120.0 . . ?
F1 C1 C2 115.1(4) . . ?
C4 C1 F1 120.8(4) . . ?
C4 C1 C2 124.1(4) . . ?
C7 C6 H6 118.0 . . ?
C5 C6 C7 123.9(4) . . ?
C5 C6 H6 118.0 . . ?
N1 C5 H5 115.7 . . ?
C6 C5 N1 128.6(4) . . ?
C6 C5 H5 115.7 . . ?
N2 C13 H13 118.3 . . ?
C14 C13 N2 123.5(4) . . ?
C14 C13 H13 118.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C15 C14 H14 118.0 . . ?
C13 C14 C15 124.0(4) . . ?
C13 C14 H14 118.0 . . ?
C17 C00J H00J 120.0 . . ?
C17 C00J C18 120.0(4) . . ?
C18 C00J H00J 120.0 . . ?
C15 C19 H19 119.5 . . ?
C18 C19 C15 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C00J C18 H18 120.0 . . ?
C19 C18 C00J 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
N2 C4 H4 120.2 . . ?
C1 C4 N2 119.7(4) . . ?
C1 C4 H4 120.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
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
F1 C1 C4 N2 179.5(4) . . . . ?
O1 C2 C1 F1 -2.9(7) . . . . ?
O1 C2 C1 C4 176.6(5) . . . . ?
N1 C2 C1 F1 176.9(4) . . . . ?
N1 C2 C1 C4 -3.6(7) . . . . ?
N2 C13 C14 C15 -178.1(4) . . . . ?
C2 N1 C3 O2 177.1(5) . . . . ?
C2 N1 C3 N2 -2.4(6) . . . . ?
C2 N1 C5 C6 -177.4(5) . . . . ?
C2 C1 C4 N2 0.0(8) . . . . ?
C15 C16 C17 C00J -0.5(7) . . . . ?
C15 C19 C18 C00J 0.2(7) . . . . ?
C16 C15 C14 C13 -5.5(7) . . . . ?
C16 C15 C19 C18 0.2(6) . . . . ?
C16 C17 C00J C18 1.0(7) . . . . ?
C7 C6 C5 N1 179.8(5) . . . . ?
C7 C12 C11 C10 0.8(7) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C3 N1 C2 O1 -175.4(4) . . . . ?
C3 N1 C2 C1 4.9(6) . . . . ?
C3 N1 C5 C6 1.0(7) . . . . ?
C3 N2 C13 C14 -147.8(5) . . . . ?
C3 N2 C4 C1 2.9(7) . . . . ?
C17 C00J C18 C19 -0.8(7) . . . . ?
C6 C7 C12 C11 177.9(4) . . . . ?
C6 C7 C8 C9 -178.5(4) . . . . ?
C5 N1 C2 O1 3.0(6) . . . . ?
C5 N1 C2 C1 -176.8(4) . . . . ?
C5 N1 C3 O2 -1.2(7) . . . . ?
C5 N1 C3 N2 179.3(4) . . . . ?
C13 N2 C3 O2 -3.1(7) . . . . ?
C13 N2 C3 N1 176.4(4) . . . . ?
C13 N2 C4 C1 -175.1(4) . . . . ?
C12 C7 C6 C5 -167.8(5) . . . . ?
C12 C7 C8 C9 0.5(7) . . . . ?
C12 C11 C10 C9 0.1(7) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C14 C15 C19 C18 -179.6(4) . . . . ?
C19 C15 C16 C17 -0.1(6) . . . . ?
C19 C15 C14 C13 174.4(4) . . . . ?
C4 N2 C3 O2 178.8(5) . . . . ?
C4 N2 C3 N1 -1.7(7) . . . . ?
C4 N2 C13 C14 30.4(7) . . . . ?
C8 C7 C6 C5 11.1(8) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
_iucr_refine_instructions_details
;
TITL twin_reorient_a.res in R3c
twin_reorient_a.res
created by SHELXL-2018/3 at 14:47:43 on 29-Apr-2021
REM Old TITL twin_reorient in R3c
REM SHELXT solution in R3c
REM R1 0.087, Rweak 0.039, Alpha 0.005, Orientation as input
REM Flack x = -0.665 ( 0.678 ) from Parsons' quotients
REM Formula found by SHELXT: C20 F N2 O2
CELL 0.71073 33.8915 33.8915 7.0535 90 90 120
ZERR 18 0.001 0.001 0.0013 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y,-X,0.5+Z
SYMM +Y-X,+Y,0.5+Z
SYMM +X,+X-Y,0.5+Z
SFAC C H F N O
UNIT 360 270 18 36 36
L.S. 10
PLAN 5
SIZE 0.18 0.19 0.44
TEMP -173.25
CONF
BOND $H
LIST 6
MORE -1
fmap 2
ACTA
REM
REM
REM
WGHT 0.041000 4.956100
BASF 0.26796 0.39041
FVAR 0.22715
F1 3 0.022359 0.320371 0.580119 11.00000 0.01100 0.01993 =
0.03967 0.00562 0.00359 0.00747
O1 5 0.052970 0.263653 0.689998 11.00000 0.01582 0.01627 =
0.02376 0.00521 0.00311 0.00550
O2 5 0.197266 0.368537 0.489588 11.00000 0.01372 0.01576 =
0.03946 0.00811 0.00488 0.00813
N1 4 0.125431 0.313914 0.582534 11.00000 0.01166 0.01037 =
0.01584 0.00115 0.00107 0.00460
N2 4 0.140909 0.385845 0.468249 11.00000 0.01162 0.00967 =
0.01945 0.00176 0.00107 0.00413
C2 1 0.078945 0.300173 0.617334 11.00000 0.01307 0.01512 =
0.01482 -0.00213 0.00032 0.00590
C15 1 0.203960 0.512766 0.373994 11.00000 0.01241 0.01218 =
0.01259 -0.00165 -0.00281 0.00458
C16 1 0.244235 0.522906 0.279002 11.00000 0.01598 0.01259 =
0.01264 -0.00204 -0.00173 0.00867
AFIX 43
H16 2 0.251042 0.499313 0.256380 11.00000 -1.20000
AFIX 0
C7 1 0.188839 0.248691 0.672968 11.00000 0.01977 0.01661 =
0.01157 0.00051 0.00141 0.01085
C3 1 0.157306 0.356612 0.511852 11.00000 0.01318 0.00920 =
0.01959 0.00009 0.00081 0.00338
C17 1 0.274241 0.566584 0.217603 11.00000 0.01257 0.01687 =
0.01673 0.00102 0.00010 0.00651
AFIX 43
H17 2 0.301521 0.572871 0.154314 11.00000 -1.20000
AFIX 0
C1 1 0.066768 0.333169 0.558032 11.00000 0.00940 0.01593 =
0.01844 -0.00037 -0.00005 0.00536
C6 1 0.179317 0.285040 0.619237 11.00000 0.01503 0.00878 =
0.01864 0.00059 0.00089 0.00340
AFIX 43
H6 2 0.203905 0.312968 0.574190 11.00000 -1.20000
AFIX 0
C5 1 0.138463 0.281155 0.629922 11.00000 0.02076 0.01270 =
0.01317 0.00107 -0.00170 0.00807
AFIX 43
H5 2 0.114709 0.252735 0.675221 11.00000 -1.20000
AFIX 0
C13 1 0.173947 0.430301 0.406777 11.00000 0.01334 0.01408 =
0.01571 0.00436 0.00335 0.00539
AFIX 43
H13 2 0.199494 0.433744 0.337285 11.00000 -1.20000
AFIX 0
C12 1 0.234088 0.259322 0.690745 11.00000 0.01891 0.01845 =
0.01426 -0.00021 0.00351 0.00767
AFIX 43
H12 2 0.257806 0.289416 0.663881 11.00000 -1.20000
AFIX 0
C11 1 0.245096 0.226913 0.746706 11.00000 0.01903 0.02679 =
0.01738 -0.00109 -0.00048 0.01673
AFIX 43
H11 2 0.276133 0.234935 0.759495 11.00000 -1.20000
AFIX 0
C14 1 0.170966 0.467062 0.441265 11.00000 0.01264 0.01745 =
0.01194 0.00066 0.00098 0.00744
AFIX 43
H14 2 0.145865 0.463607 0.514203 11.00000 -1.20000
AFIX 0
C00J 1 0.264540 0.601231 0.248354 11.00000 0.01618 0.01005 =
0.01947 0.00354 0.00000 0.00407
AFIX 43
H00J 2 0.284931 0.631181 0.204421 11.00000 -1.20000
AFIX 0
C19 1 0.195080 0.548408 0.405064 11.00000 0.01418 0.01783 =
0.01619 0.00128 0.00171 0.00930
AFIX 43
H19 2 0.168045 0.542452 0.469591 11.00000 -1.20000
AFIX 0
C18 1 0.225060 0.592159 0.343265 11.00000 0.01815 0.01351 =
0.02495 -0.00156 -0.00087 0.00932
AFIX 43
H18 2 0.218589 0.615982 0.365878 11.00000 -1.20000
AFIX 0
C4 1 0.095802 0.373441 0.487935 11.00000 0.01449 0.01641 =
0.01992 -0.00230 -0.00262 0.00973
AFIX 43
H4 2 0.085636 0.393843 0.451114 11.00000 -1.20000
AFIX 0
C8 1 0.154970 0.204257 0.710139 11.00000 0.01583 0.01916 =
0.02035 -0.00099 -0.00014 0.00966
AFIX 43
H8 2 0.123904 0.196178 0.698043 11.00000 -1.20000
AFIX 0
C9 1 0.165705 0.171585 0.764448 11.00000 0.02179 0.01598 =
0.01975 0.00268 0.00164 0.00857
AFIX 43
H9 2 0.142045 0.141293 0.788488 11.00000 -1.20000
AFIX 0
C10 1 0.210933 0.182799 0.784094 11.00000 0.02436 0.02353 =
0.01453 0.00191 -0.00148 0.01672
AFIX 43
H10 2 0.218319 0.160416 0.822785 11.00000 -1.20000
AFIX 0
HKLF 5 1 0 -1 0 0.5 0.5 -1 1 0 1
REM twin_reorient_a.res in R3c
REM wR2 = 0.107604, GooF = S = 1.05199, Restrained GooF = 1.05189 for all data
REM R1 = 0.053695 for 4523 Fo > 4sig(Fo) and 0.080300 for all 5543 data
REM 228 parameters refined using 1 restraints
END
WGHT 0.0410 4.9730
REM Highest difference peak 0.247, deepest hole -0.270, 1-sigma level 0.062
Q1 1 0.1101 0.4123 0.6704 11.00000 0.05 0.25
Q2 1 0.1211 0.1949 0.8969 11.00000 0.05 0.24
Q3 1 0.2915 0.3572 0.6894 11.00000 0.05 0.24
Q4 1 0.2313 0.3406 0.6476 11.00000 0.05 0.23
Q5 1 0.3140 0.6565 0.3283 11.00000 0.05 0.23
;
_olex2_date_sample_data_collection 2021-04-16
_olex2_date_sample_submission 2021-04-16
_olex2_submission_original_sample_id LNB381
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.34163
2 0.26796
3 0.39041
#######################################################################
#
# 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_TNS4_14
_database_code_depnum_ccdc_archive 'CCDC 2099686'
loop_
_audit_author_name
_audit_author_address
'David Wragg'
;University of Oslo
Norway
;
_audit_update_record
;
2021-07-27 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_audit_creation_date 2021-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
l.n.berntsen@kjemi.uio.no
david.wragg@smn.uio.no
_chemical_formula_moiety 'C9 H9 N O3 S'
_chemical_formula_sum 'C9 H9 N O3 S'
_chemical_formula_weight 211.24
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_H-M_alt 'P b c a'
_space_group_name_Hall '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2
_symmetry_Int_Tables_number 61
_cell_length_a 13.5471(10)
_cell_length_b 7.5236(5)
_cell_length_c 18.4113(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1876.5(2)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 8689
_cell_measurement_temperature 100.0
_cell_measurement_theta_max 30.37
_cell_measurement_theta_min 2.68
_exptl_absorpt_coefficient_mu 0.323
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.7032
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0824 before and 0.0444 after correction. The Ratio of minimum to maximum transmission is 0.9425. The \l/2 correction factor is Not present.'
_exptl_crystal_colour colourless
_exptl_crystal_colour_lustre ?
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.4953
_exptl_crystal_description block
_exptl_crystal_F_000 881.4544
_exptl_crystal_preparation ?
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.27
_exptl_crystal_size_min 0.15
_diffrn_reflns_av_R_equivalents 0.0335
_diffrn_reflns_av_unetI/netI 0.0257
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 18385
_diffrn_reflns_theta_full 30.5675
_diffrn_reflns_theta_max 30.57
_diffrn_reflns_theta_min 2.68
_diffrn_ambient_temperature 100.0
_diffrn_detector 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type 'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.9830
_diffrn_measured_fraction_theta_max 0.9830
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\w and \f shutterless scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_type 'Incoatec I\ms'
_diffrn_special_details ?
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 18
_reflns_limit_h_min 0
_reflns_limit_k_max 10
_reflns_limit_k_min 0
_reflns_limit_l_max 26
_reflns_limit_l_min 0
_reflns_number_gt 2348
_reflns_number_total 2826
_reflns_threshold_expression I>=2u(I)
_computing_cell_refinement 'SAINT V8.40A (?, 2016)'
_computing_data_reduction 'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max 0.5089
_refine_diff_density_min -0.3274
_refine_diff_density_rms 0.0835
_refine_ls_d_res_high 0.6988
_refine_ls_d_res_low 7.6141
_refine_ls_goodness_of_fit_ref 1.0526
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 23
_refine_ls_number_parameters 136
_refine_ls_number_reflns 2826
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0452
_refine_ls_R_factor_gt 0.0326
_refine_ls_restrained_S_all 1.0526
_refine_ls_shift/su_max 0.0000
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.7002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0753
_refine_ls_wR_factor_ref 0.0804
_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. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(S1A)
Uanis(S1) = Uanis(C1A)
3. Others
Sof(H4b)=Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(H2b)=Sof(H4b)=Sof(H1A)=1-FVAR(1)
Sof(S1)=Sof(C1)=Sof(H1)=Sof(H4a)=Sof(H2)=Sof(H2a)=Sof(H1)=Sof(H4a)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
C2(H2a), C2(H2b), C1(H1), C4(H4a), C4(H4b), C1A(H1A)
4.b Idealised Me refined as rotating group:
C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_primary iterative
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_refinement_flags_posn
_atom_site_disorder_group
S1 S 0.60900(3) 0.60081(4) 0.530841(17) 0.01667(9) Uani 0.85605(19) . 1
O1 O 0.62490(5) 0.74115(9) 0.85687(4) 0.01518(17) Uani 1.000000 . .
O3 O 0.55998(6) 0.36213(9) 0.75669(4) 0.01730(18) Uani 1.000000 . .
O2 O 0.68255(6) 0.92614(9) 0.77117(5) 0.01981(19) Uani 1.000000 . .
N1 N 0.62545(6) 0.64355(10) 0.74236(5) 0.01150(18) Uani 1.000000 . .
C1 C 0.71149(13) 0.71337(15) 0.55589(12) 0.0207(2) Uani 0.85605(19) . 1
C3 C 0.63809(7) 0.64822(11) 0.66607(6) 0.0122(2) Uani 1.000000 . .
C5 C 0.64809(7) 0.78591(12) 0.78806(6) 0.0134(2) Uani 1.000000 . .
C6 C 0.58624(7) 0.50311(12) 0.78084(6) 0.0120(2) Uani 1.000000 . .
C7 C 0.58210(7) 0.56245(12) 0.85963(6) 0.0127(2) Uani 1.000000 . .
C8 C 0.47618(7) 0.57791(12) 0.88562(6) 0.0165(2) Uani 1.000000 . .
H8a H 0.47493(7) 0.63509(12) 0.93343(6) 0.0248(3) Uiso 1.000000 GR .
H8b H 0.43824(7) 0.64956(12) 0.85102(6) 0.0248(3) Uiso 1.000000 GR .
H8c H 0.44695(7) 0.45908(12) 0.88918(6) 0.0248(3) Uiso 1.000000 GR .
C4 C 0.57231(8) 0.57261(12) 0.61867(6) 0.0151(2) Uani 1.000000 . .
C2 C 0.71964(7) 0.73011(12) 0.63162(6) 0.0164(2) Uani 1.000000 . .
C9 C 0.64539(8) 0.44618(13) 0.90803(6) 0.0187(2) Uani 1.000000 . .
H9a H 0.71426(8) 0.45248(13) 0.89195(6) 0.0280(3) Uiso 1.000000 GR .
H9b H 0.64057(8) 0.48788(13) 0.95833(6) 0.0280(3) Uiso 1.000000 GR .
H9c H 0.62228(8) 0.32295(13) 0.90511(6) 0.0280(3) Uiso 1.000000 GR .
S1A S 0.72065(17) 0.72615(18) 0.54933(17) 0.0207(2) Uani 0.14395(19) . 2
C1A C 0.60372(19) 0.5990(2) 0.54884(19) 0.01667(9) Uani 0.14395(19) . 2
H2a H 0.77228(7) 0.78802(12) 0.65617(6) 0.0196(3) Uiso 0.85605(19) R 1
H2b H 0.77108(7) 0.78473(12) 0.65867(6) 0.0196(3) Uiso 0.14395(19) R 2
H1 H 0.75827(13) 0.76003(15) 0.52251(12) 0.0249(3) Uiso 0.85605(19) R 1
H4a H 0.51383(8) 0.51227(12) 0.63292(6) 0.0181(3) Uiso 0.85605(19) R 1
H4b H 0.51385(8) 0.51127(12) 0.63222(6) 0.0181(3) Uiso 0.14395(19) R 2
H1A H 0.57055(19) 0.5582(2) 0.50655(19) 0.02001(11) Uiso 0.14395(19) R 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.02239(16) 0.01788(16) 0.00975(15) -0.00072(12) 0.00162(12) 0.00114(12)
O1 0.0169(4) 0.0154(4) 0.0133(4) -0.0045(3) 0.0005(3) -0.0021(3)
O3 0.0228(4) 0.0137(4) 0.0154(4) -0.0039(3) 0.0002(3) -0.0013(3)
O2 0.0224(4) 0.0155(4) 0.0215(4) -0.0060(3) 0.0015(3) -0.0008(3)
N1 0.0115(4) 0.0112(4) 0.0118(4) -0.0002(3) -0.0004(3) -0.0002(3)
C1 0.0194(5) 0.0172(4) 0.0256(6) -0.0007(3) 0.0049(4) -0.0007(4)
C3 0.0129(5) 0.0114(5) 0.0124(5) 0.0030(4) 0.0013(4) 0.0010(4)
C5 0.0111(5) 0.0150(5) 0.0141(5) 0.0001(4) -0.0007(4) -0.0014(4)
C6 0.0100(4) 0.0139(5) 0.0120(5) 0.0008(4) -0.0009(4) 0.0011(4)
C7 0.0138(5) 0.0121(5) 0.0124(5) -0.0019(4) -0.0003(4) 0.0001(4)
C8 0.0147(5) 0.0173(5) 0.0175(5) -0.0009(4) 0.0031(4) 0.0003(4)
C4 0.0170(5) 0.0161(5) 0.0121(5) -0.0008(4) -0.0002(4) 0.0015(4)
C2 0.0137(5) 0.0138(5) 0.0216(6) 0.0015(4) 0.0042(4) 0.0001(4)
C9 0.0200(5) 0.0219(6) 0.0141(5) 0.0049(4) -0.0018(4) 0.0012(4)
S1A 0.0194(5) 0.0172(4) 0.0256(6) -0.0007(3) 0.0049(4) -0.0007(4)
C1A 0.02239(16) 0.01788(16) 0.00975(15) -0.00072(12) 0.00162(12) 0.00114(12)
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 1.6904(17) . ?
S1 C4 1.7049(11) . ?
O1 C5 1.3481(13) . ?
O1 C7 1.4650(11) . ?
O3 C6 1.2039(11) . ?
O2 C5 1.1949(12) . ?
N1 C3 1.4154(13) . ?
N1 C5 1.3961(12) . ?
N1 C6 1.3786(12) . ?
C1 C2 1.404(2) . ?
C3 C4 1.3709(14) . ?
C3 C2 1.4150(14) . ?
C6 C7 1.5188(14) . ?
C7 C8 1.5170(14) . ?
C7 C9 1.5146(14) . ?
C4 C1A 1.369(4) . ?
C2 S1A 1.515(3) . ?
S1A C1A 1.851(3) . ?
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
C7 O1 C5 110.74(7) . . ?
C5 N1 C3 123.53(8) . . ?
C6 N1 C3 125.15(8) . . ?
C6 N1 C5 111.27(8) . . ?
C4 C3 N1 122.87(9) . . ?
C2 C3 N1 123.37(9) . . ?
C2 C3 C4 113.75(10) . . ?
O2 C5 O1 123.79(9) . . ?
N1 C5 O1 108.88(8) . . ?
N1 C5 O2 127.33(10) . . ?
N1 C6 O3 126.82(10) . . ?
C7 C6 O3 126.93(9) . . ?
C7 C6 N1 106.25(8) . . ?
C6 C7 O1 102.83(7) . . ?
C8 C7 O1 108.35(7) . . ?
C8 C7 C6 111.02(8) . . ?
C9 C7 O1 109.05(8) . . ?
C9 C7 C6 111.79(8) . . ?
C9 C7 C8 113.21(8) . . ?
_iucr_refine_fcf_details
;
data_final
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_H-M_alt 'P b c a'
_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_Int_Tables_number 61
_cell_length_a 13.5471(10)
_cell_length_b 7.5236(5)
_cell_length_c 18.4113(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1876.5(2)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
0 0 4 69.596 69.111 2.280 157.730 o
0 0 6 7168.430 7297.780 136.626 0.095 o
0 0 8 23873.800 23873.200 545.983 0.008 o
0 0 10 14245.300 14215.900 200.018 0.027 o
0 0 12 3970.590 3880.020 66.320 0.319 o
0 0 14 1039.060 1012.760 36.976 2.626 o
0 0 16 1844.610 1818.960 76.822 0.789 o
0 0 18 897.382 928.478 28.467 3.606 o
0 0 20 395.469 372.995 34.456 5.716 o
0 0 22 23.853 18.894 12.975 52.072 o
0 0 24 55.340 83.382 16.563 29.506 o
0 2 0 37.897 38.301 2.494 274.746 o
0 2 1 1963.720 1942.160 26.682 1.240 o
0 2 2 108.226 110.270 2.601 95.581 o
0 2 3 24040.200 22092.400 211.033 0.011 o
0 2 4 477.995 527.398 6.739 12.756 o
0 2 5 1816.980 2046.770 18.848 1.375 o
0 2 6 2831.640 2936.570 28.444 0.642 o
0 2 7 9167.660 9035.800 69.558 0.071 o
0 2 8 731.149 698.757 13.986 6.547 o
0 2 9 8455.040 8981.370 88.300 0.077 o
0 2 10 3932.640 4052.780 47.798 0.338 o
0 2 11 1924.290 1670.250 19.801 1.437 o
0 2 12 40.545 51.299 3.240 217.110 o
0 2 13 53.924 59.421 5.969 121.278 o
0 2 14 1066.210 1163.310 16.154 3.413 o
0 2 15 383.290 375.081 10.498 16.265 o
0 2 16 1048.860 896.381 16.890 3.910 o
0 2 17 2.578 2.496 5.028 355.105 o
0 2 18 56.479 74.483 7.141 95.645 o
0 2 19 12.629 19.593 6.626 175.727 o
0 2 20 1001.900 1058.960 26.567 3.244 o
0 2 21 262.579 282.109 18.392 15.167 o
0 2 22 0.196 -18.206 10.971 79.819 o
0 2 23 1644.190 1683.540 45.522 1.317 o
0 2 24 57.693 52.858 14.697 36.986 o
0 2 25 563.869 486.525 46.126 3.278 o
0 4 0 1181.810 1237.830 16.841 2.951 o
0 4 1 63.228 66.994 2.803 162.488 o
0 4 2 19.318 36.114 2.504 390.226 o
0 4 3 919.330 990.520 19.461 4.081 o
0 4 4 9009.430 9141.160 82.141 0.072 o
0 4 5 534.007 606.460 11.026 9.874 o
0 4 6 799.630 870.187 14.294 5.389 o
0 4 7 304.351 285.417 7.895 23.883 o
0 4 8 843.732 849.694 17.227 4.935 o
0 4 9 1253.900 1145.070 21.333 2.744 o
0 4 10 887.349 975.546 19.892 4.213 o
0 4 11 4213.200 4339.130 81.353 0.264 o
0 4 12 1671.060 1649.010 29.535 1.567 o
0 4 13 22.445 18.762 6.186 178.752 o
0 4 14 9171.150 8817.850 121.238 0.068 o
0 4 15 6.941 16.248 7.217 162.213 o
0 4 16 31.338 47.645 15.542 35.697 o
0 4 17 81.030 91.245 12.907 40.690 o
0 4 18 706.643 784.799 23.426 5.178 o
0 4 19 5.539 5.876 10.076 91.099 o
0 4 20 281.356 250.994 17.432 15.951 o
0 4 21 1.818 -7.027 12.162 64.626 o
0 4 22 1419.630 1543.310 37.767 1.714 o
0 4 23 1231.660 1339.300 48.996 1.696 o
0 6 0 7198.610 7036.590 113.275 0.103 o
0 6 1 25.038 17.721 3.372 344.003 o
0 6 2 2785.560 2654.200 33.621 0.678 o
0 6 3 146.621 142.138 5.383 59.427 o
0 6 4 1372.090 1364.560 17.230 2.384 o
0 6 5 980.887 1000.060 14.848 4.082 o
0 6 6 356.300 339.852 10.248 18.041 o
0 6 7 723.541 744.953 15.325 6.255 o
0 6 8 1002.170 1024.530 18.684 3.748 o
0 6 9 198.054 226.565 11.991 27.243 o
0 6 10 129.803 144.535 10.354 42.092 o
0 6 11 616.402 581.090 20.726 6.895 o
0 6 12 3719.890 3402.580 143.127 0.227 o
0 6 13 1532.090 1455.320 30.240 1.804 o
0 6 14 38.121 37.701 9.411 81.965 o
0 6 15 708.920 759.823 23.427 5.233 o
0 6 16 258.424 224.324 15.149 19.507 o
0 6 17 660.551 601.174 23.430 5.988 o
0 6 18 685.918 722.017 26.146 5.077 o
0 6 19 18.928 13.391 13.367 50.319 o
0 6 20 223.411 203.588 17.707 17.972 o
0 6 21 196.613 152.641 32.840 7.661 o
0 8 0 215.724 219.423 14.493 22.272 o
0 8 1 5.332 3.882 5.570 279.035 o
0 8 2 106.479 91.630 7.220 69.424 o
0 8 3 3835.920 3732.020 68.146 0.335 o
0 8 4 1043.190 1008.350 20.438 3.540 o
0 8 5 369.941 373.329 17.197 12.659 o
0 8 6 97.728 104.517 10.062 51.672 o
0 8 7 279.284 266.870 19.045 14.404 o
0 8 8 0.892 6.010 7.660 158.879 o
0 8 9 1599.470 1676.070 33.841 1.552 o
0 8 10 983.598 903.562 25.087 3.621 o
0 8 11 766.151 705.184 23.467 5.069 o
0 8 12 39.824 41.450 11.824 56.392 o
0 8 13 0.049 5.501 15.300 40.840 o
0 8 14 35.320 42.783 15.914 34.110 o
0 8 15 235.180 212.293 19.796 15.311 o
0 8 16 27.898 6.832 18.848 25.948 o
0 8 17 101.314 95.260 29.079 10.341 o
0 10 0 32.678 -12.785 21.308 20.455 o
0 10 1 2.694 -33.308 18.300 28.600 o
0 10 2 1028.160 1089.260 30.373 2.927 o
0 10 3 0.033 27.064 18.969 26.247 o
0 10 4 884.994 807.126 27.515 3.922 o
0 10 5 143.127 149.923 15.704 25.319 o
0 10 6 35.869 49.082 16.572 31.498 o
0 10 7 123.489 138.158 13.366 32.819 o
0 10 8 503.643 480.230 22.519 7.891 o
0 10 9 21.432 20.863 17.361 30.334 o
1 0 2 707.798 693.825 6.306 7.605 o
1 0 4 13346.600 12080.800 114.088 0.036 o
1 0 6 302.267 307.515 4.456 26.013 o
1 0 8 18622.800 17894.600 207.741 0.017 o
1 0 10 42.943 60.133 3.251 199.634 o
1 0 12 2595.440 2481.130 32.453 0.767 o
1 0 14 1144.660 1097.770 17.980 3.203 o
1 0 16 997.429 811.804 18.634 4.183 o
1 0 18 245.581 181.228 9.785 29.396 o
1 0 20 2.218 -4.038 6.829 201.638 o
1 0 22 489.315 487.982 17.456 9.605 o
1 0 24 1100.790 1076.600 31.079 2.748 o
1 1 1 193.609 220.911 1.905 46.577 o
1 1 2 53.361 44.362 0.642 243.821 o
1 1 3 5752.350 5295.390 31.804 0.187 o
1 1 4 3728.250 3710.730 22.171 0.407 o
1 1 5 3812.320 3812.450 23.214 0.389 o
1 1 6 3315.140 3444.630 21.198 0.493 o
1 1 7 313.911 301.236 3.072 26.105 o
1 1 8 289.761 275.190 3.079 29.208 o
1 1 9 899.638 871.228 10.651 5.033 o
1 1 10 80.332 79.695 2.542 133.410 o
1 1 11 211.718 195.452 3.782 43.351 o
1 1 12 973.472 967.503 9.656 4.429 o
1 1 13 1098.410 1022.990 11.986 3.697 o
1 1 14 580.400 596.861 8.763 9.659 o
1 1 15 970.586 913.515 11.702 4.484 o
1 1 16 1326.090 1253.590 14.777 2.641 o
1 1 17 51.688 78.196 4.660 138.295 o
1 1 18 213.752 163.764 6.667 40.065 o
1 1 19 487.695 453.461 10.308 12.395 o
1 1 20 269.186 254.352 9.122 25.870 o
1 1 21 568.974 601.826 14.061 8.726 o
1 1 22 131.412 135.116 8.577 49.944 o
1 1 23 78.336 90.619 9.524 60.660 o
1 1 24 636.215 664.485 19.634 6.608 o
1 1 25 334.105 366.498 20.887 11.259 o
1 1 26 183.478 219.824 39.608 5.455 o
1 2 1 14387.500 13147.200 75.210 0.032 o
1 2 2 2680.520 2726.180 19.522 0.738 o
1 2 3 22.797 30.893 0.921 488.959 o
1 2 4 853.779 814.473 5.498 5.773 o
1 2 5 1772.550 1740.940 12.039 1.609 o
1 2 6 491.238 505.000 4.567 13.133 o
1 2 7 1805.080 1798.780 15.383 1.523 o
1 2 8 490.429 512.078 5.024 12.985 o
1 2 9 570.729 588.004 6.265 10.282 o
1 2 10 0.802 1.067 1.317 4073.110 o
1 2 11 1739.840 1783.170 13.954 1.608 o
1 2 12 760.897 691.890 7.043 7.005 o
1 2 13 16.030 18.575 2.062 582.887 o
1 2 14 3.500 0.301 2.235 1433.710 o
1 2 15 3527.500 3517.780 29.928 0.442 o
1 2 16 526.002 514.530 8.873 11.336 o
1 2 17 5.610 2.709 3.571 599.452 o
1 2 18 142.277 121.046 6.045 60.742 o
1 2 19 437.354 381.655 9.487 14.953 o
1 2 20 37.825 42.447 6.270 138.988 o
1 2 21 117.364 123.998 10.951 42.763 o
1 2 22 43.817 51.383 8.741 85.821 o
1 2 23 26.833 20.613 8.950 97.758 o
1 2 24 449.768 502.219 18.157 9.809 o
1 2 25 222.274 237.856 18.779 16.335 o
1 3 1 1674.320 1839.570 11.551 1.665 o
1 3 2 1609.230 1589.560 9.877 1.914 o
1 3 3 178.237 223.860 2.338 48.970 o
1 3 4 544.449 570.536 5.011 11.108 o
1 3 5 993.441 1052.680 9.053 4.159 o
1 3 6 1507.480 1479.580 12.841 2.119 o
1 3 7 242.318 232.770 3.524 36.343 o
1 3 8 1641.830 1542.740 14.370 1.861 o
1 3 9 4.084 3.611 1.440 1983.670 o
1 3 10 1106.510 1058.380 11.175 3.629 o
1 3 11 143.716 153.470 4.640 61.464 o
1 3 12 637.150 618.271 9.149 8.624 o
1 3 13 6.774 9.948 1.677 1146.440 o
1 3 14 606.804 640.706 8.129 9.031 o
1 3 15 285.014 298.462 6.244 26.283 o
1 3 16 21.835 24.408 3.255 352.847 o
1 3 17 276.281 265.483 9.742 24.282 o
1 3 18 210.880 222.255 14.152 22.955 o
1 3 19 31.158 46.690 6.988 126.108 o
1 3 20 393.002 394.752 13.845 13.801 o
1 3 21 205.588 229.905 14.462 22.547 o
1 3 22 395.157 414.038 16.528 12.125 o
1 3 23 158.943 163.226 13.860 28.071 o
1 3 24 532.497 520.236 22.825 7.370 o
1 3 25 42.007 63.423 30.583 9.877 o
1 4 1 183.432 159.749 2.677 54.717 o
1 4 2 920.266 1012.280 8.894 4.613 o
1 4 3 331.799 366.477 4.664 22.013 o
1 4 4 347.716 377.519 4.089 21.058 o
1 4 5 6.324 12.826 1.604 1114.470 o
1 4 6 478.820 518.573 6.367 12.929 o
1 4 7 25.592 23.275 3.053 348.158 o
1 4 8 528.385 561.537 9.450 10.707 o
1 4 9 984.055 973.588 15.242 4.104 o
1 4 10 475.574 454.797 9.166 13.038 o
1 4 11 27.199 28.642 3.808 274.535 o
1 4 12 170.085 168.547 7.156 45.239 o
1 4 13 45.720 39.436 4.750 171.909 o
1 4 14 916.246 896.175 15.240 4.591 o
1 4 15 1165.390 1154.790 18.056 3.063 o
1 4 16 53.977 44.957 7.256 104.282 o
1 4 17 139.194 153.455 8.473 47.297 o
1 4 18 376.132 363.670 12.469 15.486 o
1 4 19 367.902 382.206 13.554 14.784 o
1 4 20 17.007 5.995 7.778 137.158 o
1 4 21 16.029 26.065 8.686 107.329 o
1 4 22 316.219 331.837 23.124 10.533 o
1 4 23 27.925 28.021 13.388 48.078 o
1 4 24 236.798 205.284 56.905 2.769 o
1 5 1 1122.730 1122.090 9.823 3.498 o
1 5 2 851.075 975.931 9.173 5.089 o
1 5 3 969.589 908.450 8.597 4.638 o
1 5 4 1765.590 1857.330 15.216 1.534 o
1 5 5 1096.290 1070.070 12.129 3.614 o
1 5 6 5.849 14.784 1.757 1024.490 o
1 5 7 0.112 0.888 2.466 1516.220 o
1 5 8 127.985 141.383 5.661 63.767 o
1 5 9 0.164 -1.644 3.381 835.663 o
1 5 10 543.901 546.802 10.979 10.210 o
1 5 11 590.835 579.198 11.535 9.120 o
1 5 12 1344.190 1332.760 19.049 2.427 o
1 5 13 236.739 231.006 10.052 27.695 o
1 5 14 371.480 362.325 14.972 14.073 o
1 5 15 1099.330 1125.260 20.480 3.191 o
1 5 16 19.579 33.805 7.198 137.912 o
1 5 17 505.801 496.617 17.274 9.383 o
1 5 18 35.548 53.536 8.054 99.620 o
1 5 19 489.622 495.922 16.491 9.868 o
1 5 20 161.797 166.263 11.085 34.748 o
1 5 21 270.595 273.973 13.600 19.842 o
1 5 22 197.318 288.814 44.622 4.316 o
1 5 23 1.593 6.267 34.594 8.018 o
1 6 1 33.186 30.863 2.838 297.583 o
1 6 2 3.142 1.319 2.269 1387.030 o
1 6 3 39.545 39.759 2.348 270.249 o
1 6 4 1580.280 1576.540 13.064 1.935 o
1 6 5 321.865 330.428 4.993 23.539 o
1 6 6 317.596 280.376 5.609 25.097 o
1 6 7 899.515 867.005 11.770 4.981 o
1 6 8 375.718 356.644 8.040 18.303 o
1 6 9 153.217 142.569 6.868 51.928 o
1 6 10 450.175 410.269 10.891 13.596 o
1 6 11 1.362 -2.980 4.729 418.013 o
1 6 12 836.998 812.615 15.730 5.211 o
1 6 13 3.769 11.315 6.600 200.212 o
1 6 14 459.709 471.684 13.660 11.588 o
1 6 15 485.380 481.900 13.997 10.899 o
1 6 16 0.606 5.186 7.418 170.081 o
1 6 17 81.603 62.547 8.820 69.230 o
1 6 18 1.060 4.327 8.714 124.133 o
1 6 19 393.910 422.873 18.214 11.238 o
1 6 20 4.343 12.994 12.033 64.122 o
1 6 21 2.179 17.958 18.957 26.364 o
1 7 1 1.786 1.840 3.096 885.697 o
1 7 2 3.792 1.587 3.056 836.527 o
1 7 3 209.656 200.277 5.780 39.862 o
1 7 4 365.084 352.445 6.484 19.719 o
1 7 5 695.973 651.312 9.305 7.689 o
1 7 6 1138.970 1094.610 14.273 3.359 o
1 7 7 944.833 890.958 13.014 4.599 o
1 7 8 622.330 623.381 12.459 8.250 o
1 7 9 390.925 368.691 11.060 15.796 o
1 7 10 626.858 621.900 19.649 6.854 o
1 7 11 393.101 365.948 11.983 15.239 o
1 7 12 218.594 236.029 11.008 27.245 o
1 7 13 23.872 27.182 7.714 123.381 o
1 7 14 13.375 29.151 8.921 103.220 o
1 7 15 21.878 18.202 8.109 118.903 o
1 7 16 1.993 -6.076 8.306 137.492 o
1 7 17 7.816 -1.915 8.923 115.407 o
1 7 18 4.484 -12.011 9.962 94.856 o
1 7 19 0.690 -15.512 18.346 28.537 o
1 8 1 961.690 951.056 13.833 4.327 o
1 8 2 102.283 105.593 5.480 81.302 o
1 8 3 372.342 345.723 11.228 16.686 o
1 8 4 15.182 14.707 4.939 272.768 o
1 8 5 134.955 138.989 6.670 57.419 o
1 8 6 90.131 105.248 6.414 79.334 o
1 8 7 124.789 129.272 8.496 52.187 o
1 8 8 0.050 6.179 5.463 306.980 o
1 8 9 27.542 26.982 6.514 153.341 o
1 8 10 53.633 68.736 7.690 91.287 o
1 8 11 905.510 860.121 33.309 3.307 o
1 8 12 0.214 5.535 7.909 150.338 o
1 8 13 592.308 617.760 16.868 7.755 o
1 8 14 145.260 172.024 11.061 36.210 o
1 8 15 7.127 11.651 9.554 98.665 o
1 8 16 16.618 32.435 18.931 25.678 o
1 8 17 93.222 58.172 24.191 14.742 o
1 9 1 530.467 493.603 16.633 9.270 o
1 9 2 1.705 7.259 10.185 90.492 o
1 9 3 260.771 259.265 9.826 25.360 o
1 9 4 234.315 239.135 10.137 27.440 o
1 9 5 0.341 5.512 6.744 204.823 o
1 9 6 7.908 6.522 6.263 215.962 o
1 9 7 40.805 42.899 6.809 123.290 o
1 9 8 391.928 400.864 12.607 14.427 o
1 9 9 52.532 60.042 8.883 78.851 o
1 9 10 12.906 17.221 8.725 111.166 o
1 9 11 28.404 29.614 9.470 86.549 o
1 9 12 129.273 133.612 11.026 40.325 o
1 9 13 250.054 233.012 14.622 20.311 o
1 9 14 85.254 49.862 21.935 17.785 o
1 10 1 74.186 94.091 21.453 18.260 o
1 10 2 65.992 65.280 9.456 67.769 o
1 10 3 3.034 10.964 10.043 91.655 o
1 10 4 566.341 568.012 17.816 8.077 o
1 10 5 0.018 6.575 13.061 55.852 o
1 10 6 8.866 12.123 8.390 124.050 o
1 10 7 0.072 9.415 8.356 133.387 o
1 10 8 293.144 289.641 20.084 13.097 o
1 10 9 108.479 95.525 12.639 38.652 o
2 0 0 472.293 474.145 8.768 13.007 o
2 0 2 633.151 586.273 8.458 8.997 o
2 0 4 473.258 455.137 5.452 14.136 o
2 0 6 142.492 145.670 2.681 69.558 o
2 0 8 4353.190 4476.470 42.964 0.287 o
2 0 10 95.443 100.061 4.286 95.944 o
2 0 12 3.837 3.683 2.966 838.398 o
2 0 14 1019.480 972.462 16.674 3.888 o
2 0 16 35.390 70.836 6.130 130.041 o
2 0 18 218.824 208.192 14.618 22.201 o
2 0 20 25.913 48.835 7.855 110.688 o
2 0 22 697.149 735.094 24.224 5.254 o
2 0 24 3.530 -5.304 13.540 51.968 o
2 1 1 20520.600 17762.000 267.804 0.015 o
2 1 2 775.011 709.867 5.136 6.896 o
2 1 3 5295.780 5180.530 27.964 0.212 o
2 1 4 24.424 11.815 0.540 638.543 o
2 1 5 2779.520 2729.750 15.728 0.713 o
2 1 6 3406.220 3499.600 19.964 0.474 o
2 1 7 310.746 282.546 3.015 27.116 o
2 1 8 563.601 682.109 6.978 9.523 o
2 1 9 6301.020 6516.280 47.506 0.144 o
2 1 10 4007.860 4490.560 32.966 0.323 o
2 1 11 284.904 251.246 4.551 29.741 o
2 1 12 2365.180 2217.380 21.136 0.960 o
2 1 13 1480.970 1501.100 15.626 2.107 o
2 1 14 72.576 84.926 4.519 116.067 o
2 1 15 22.673 21.657 3.213 360.094 o
2 1 16 961.764 961.066 12.564 4.370 o
2 1 17 0.225 -3.153 3.584 742.224 o
2 1 18 309.157 328.659 8.646 21.687 o
2 1 19 901.463 916.673 14.347 4.673 o
2 1 20 168.455 158.235 7.265 46.068 o
2 1 21 431.149 460.561 12.439 12.795 o
2 1 22 23.366 28.581 7.148 138.107 o
2 1 23 681.087 675.647 23.447 5.627 o
2 1 24 1.948 6.455 9.518 103.345 o
2 1 25 11.245 4.334 12.851 56.046 o
2 1 26 22.623 54.148 26.071 13.646 o
2 2 0 14019.100 12336.200 120.147 0.033 o
2 2 1 956.320 950.615 6.473 4.669 o
2 2 2 901.394 954.820 6.049 4.978 o
2 2 3 2415.270 2467.270 13.414 0.903 o
2 2 4 3151.350 3424.490 30.200 0.513 o
2 2 5 771.252 830.336 6.192 6.331 o
2 2 6 232.383 228.031 2.665 38.803 o
2 2 7 74.565 92.395 1.735 139.375 o
2 2 8 150.614 189.084 2.786 59.436 o
2 2 9 6.327 7.358 1.207 1552.030 o
2 2 10 246.539 235.428 4.099 35.069 o
2 2 11 2154.070 2188.020 16.672 1.100 o
2 2 12 2277.890 2310.960 17.782 0.994 o
2 2 13 86.108 87.543 3.234 116.976 o
2 2 14 81.612 70.999 3.418 127.547 o
2 2 15 151.444 138.805 6.586 53.840 o
2 2 16 167.256 163.352 6.056 49.644 o
2 2 17 179.822 153.698 6.230 47.597 o
2 2 18 83.230 86.767 5.435 96.926 o
2 2 19 154.785 147.705 7.342 49.295 o
2 2 20 11.493 12.178 5.871 224.211 o
2 2 21 142.251 173.865 9.999 39.805 o
2 2 22 0.542 13.071 8.092 139.695 o
2 2 23 14.956 19.542 9.238 98.826 o
2 2 24 23.991 24.450 12.146 58.159 o
2 2 25 292.978 327.123 20.365 12.567 o
2 3 0 1651.960 1776.620 15.387 1.696 o
2 3 1 1785.850 2054.040 12.427 1.440 o
2 3 2 1146.560 1046.960 7.226 3.604 o
2 3 3 457.452 558.067 4.154 13.390 o
2 3 4 5880.890 5888.980 43.151 0.168 o
2 3 5 1340.120 1435.370 12.056 2.470 o
2 3 6 346.676 334.098 4.288 22.261 o
2 3 7 9.100 13.682 1.733 905.988 o
2 3 8 245.279 249.134 4.487 33.997 o
2 3 9 4059.390 4295.450 35.713 0.326 o
2 3 10 447.591 457.181 6.534 14.584 o
2 3 11 1870.350 1985.120 18.808 1.357 o
2 3 12 667.115 657.596 8.705 8.056 o
2 3 13 2287.800 2201.290 21.144 1.003 o
2 3 14 2890.040 2819.210 24.185 0.651 o
2 3 15 1261.690 1177.530 13.706 2.909 o
2 3 16 708.370 642.028 12.771 7.169 o
2 3 17 205.209 210.147 9.720 31.763 o
2 3 18 230.042 254.442 10.866 26.066 o
2 3 19 150.342 193.220 9.775 38.307 o
2 3 20 1887.480 1896.880 27.372 1.305 o
2 3 21 29.974 36.086 8.339 102.853 o
2 3 22 254.951 247.096 15.852 18.408 o
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11 3 2 247.661 240.098 6.897 31.195 o
11 3 3 79.873 80.402 4.386 113.402 o
11 3 4 1184.660 1238.380 14.395 3.013 o
11 3 5 20.702 16.875 2.938 421.787 o
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11 3 8 619.943 596.521 9.931 8.885 o
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11 3 10 5.273 7.758 4.169 442.909 o
11 3 11 103.202 111.991 5.986 75.808 o
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11 4 2 67.846 66.744 4.834 124.283 o
11 4 3 6.162 9.362 3.974 459.208 o
11 4 4 186.072 168.268 7.373 42.065 o
11 4 5 424.955 429.311 10.563 14.151 o
11 4 6 117.503 105.741 5.139 76.885 o
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11 4 8 916.768 930.321 13.290 4.625 o
11 4 9 10.850 12.564 4.265 364.394 o
11 4 10 530.445 550.262 10.783 10.457 o
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11 5 5 368.131 355.170 11.374 16.573 o
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13 4 13 24.825 44.897 11.855 58.595 o
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13 5 3 181.188 186.375 8.394 38.752 o
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13 5 5 369.205 364.199 12.727 15.523 o
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14 4 11 0.402 8.506 9.479 104.452 o
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14 5 5 86.027 102.107 7.994 68.542 o
14 5 6 3.735 14.022 7.490 157.115 o
14 5 7 34.898 23.495 7.985 110.546 o
14 5 8 4.387 0.373 8.055 143.433 o
14 5 9 18.073 27.896 8.734 104.614 o
14 5 10 33.074 29.968 12.013 57.138 o
14 5 11 20.497 40.149 18.996 25.242 o
14 5 12 2.197 -19.089 14.065 48.344 o
14 5 13 30.493 -0.752 26.823 13.092 o
14 6 0 265.897 239.730 13.514 20.872 o
14 6 1 32.055 27.176 7.535 121.006 o
14 6 2 0.079 -6.498 7.584 167.021 o
14 6 3 201.277 204.163 10.783 30.190 o
14 6 4 813.134 823.830 18.749 5.031 o
14 6 5 199.974 222.741 12.008 27.209 o
14 6 6 29.339 20.540 8.290 108.938 o
14 6 7 58.659 51.155 10.968 58.519 o
14 6 8 11.077 -2.202 12.855 56.389 o
14 6 9 927.325 914.632 24.489 3.834 o
14 6 10 75.109 127.530 23.050 15.791 o
14 7 0 99.318 97.251 14.712 32.057 o
14 7 1 75.491 95.217 10.359 55.020 o
14 7 2 0.983 -3.280 15.916 37.881 o
14 7 3 79.071 93.374 12.934 40.666 o
14 7 4 26.578 27.606 15.337 37.679 o
14 7 5 17.668 13.021 14.650 42.483 o
14 7 6 48.859 45.370 15.270 35.617 o
15 0 2 75.236 65.181 7.875 80.120 o
15 0 4 4.058 -11.121 8.002 145.786 o
15 0 6 1259.110 1223.790 47.880 1.758 o
15 0 8 10.324 21.863 11.100 72.052 o
15 0 10 162.049 149.308 18.927 19.016 o
15 0 12 243.672 243.458 20.562 14.112 o
15 0 14 437.223 458.978 26.591 7.334 o
15 0 16 383.156 432.629 37.853 4.932 o
15 1 1 44.912 33.473 5.273 162.729 o
15 1 2 0.129 -2.864 5.080 371.657 o
15 1 3 536.269 564.162 12.259 9.881 o
15 1 4 38.764 44.185 5.979 144.359 o
15 1 5 88.602 92.776 6.628 80.831 o
15 1 6 18.488 16.321 5.691 212.276 o
15 1 7 2.649 0.812 6.142 245.493 o
15 1 8 271.417 283.428 16.151 16.985 o
15 1 9 72.532 85.564 8.607 70.350 o
15 1 10 116.900 120.757 9.745 48.458 o
15 1 11 6.971 15.752 8.438 122.830 o
15 1 12 1.328 2.686 11.213 75.714 o
15 1 13 4.779 11.844 9.147 108.346 o
15 1 14 25.995 2.861 10.915 72.592 o
15 1 15 50.456 62.387 12.175 50.402 o
15 1 16 469.657 476.347 31.610 5.794 o
15 2 1 28.934 35.780 4.837 205.891 o
15 2 2 793.627 783.084 12.756 5.861 o
15 2 3 287.783 266.701 9.494 23.830 o
15 2 4 117.071 123.867 8.175 56.066 o
15 2 5 537.289 560.202 12.430 9.853 o
15 2 6 22.783 20.337 6.224 175.315 o
15 2 7 2.978 12.722 6.228 222.506 o
15 2 8 504.679 530.378 14.648 9.973 o
15 2 9 0.304 -6.994 6.943 198.827 o
15 2 10 29.054 33.515 7.637 118.558 o
15 2 11 540.404 594.638 15.698 8.745 o
15 2 12 223.006 237.472 12.407 24.632 o
15 2 13 33.360 41.151 16.427 32.376 o
15 2 14 2.232 -21.230 19.103 26.269 o
15 2 15 312.400 295.513 61.086 2.353 o
15 3 1 7.137 4.406 5.294 296.312 o
15 3 2 373.258 390.485 9.840 16.723 o
15 3 3 61.455 66.167 6.250 107.936 o
15 3 4 238.970 222.858 8.765 29.932 o
15 3 5 1.386 1.623 5.799 277.372 o
15 3 6 855.966 924.361 16.707 4.718 o
15 3 7 3.107 4.689 6.803 196.842 o
15 3 8 312.611 288.855 11.445 19.954 o
15 3 9 59.761 62.366 7.603 90.951 o
15 3 10 0.060 9.452 7.822 151.549 o
15 3 11 65.221 56.615 11.402 53.586 o
15 3 12 144.557 151.709 22.607 14.883 o
15 3 13 54.513 54.186 31.798 9.125 o
15 3 14 25.261 31.843 19.380 24.282 o
15 4 1 239.623 244.919 10.316 26.579 o
15 4 2 90.144 83.027 6.871 80.069 o
15 4 3 4.533 5.347 6.273 224.912 o
15 4 4 514.628 520.292 13.470 10.248 o
15 4 5 638.988 598.092 20.185 6.750 o
15 4 6 18.297 27.480 7.124 144.813 o
15 4 7 1.057 17.967 7.456 159.329 o
15 4 8 1336.700 1295.860 22.130 2.399 o
15 4 9 83.136 75.698 9.353 62.596 o
15 4 10 54.684 75.234 11.990 49.955 o
15 4 11 893.320 904.971 35.336 3.133 o
15 4 12 1.976 14.311 17.809 29.906 o
15 4 13 34.866 44.188 19.558 23.378 o
15 5 1 81.474 85.454 7.591 76.451 o
15 5 2 26.117 32.237 7.091 135.071 o
15 5 3 326.477 331.780 13.970 16.448 o
15 5 4 215.517 241.509 10.932 27.399 o
15 5 5 246.027 280.370 12.706 21.856 o
15 5 6 6.897 3.968 8.527 124.996 o
15 5 7 54.831 52.377 9.337 74.338 o
15 5 8 135.213 140.896 11.851 36.377 o
15 5 9 32.889 61.189 11.920 55.136 o
15 5 10 8.910 3.851 12.115 63.291 o
15 5 11 20.413 22.990 17.667 29.338 o
15 6 1 475.625 489.936 18.796 9.321 o
15 6 2 97.653 112.566 16.765 26.087 o
15 6 3 25.751 32.906 9.865 81.343 o
15 6 4 123.576 125.727 10.782 42.510 o
15 6 5 0.622 14.546 9.752 97.277 o
15 6 6 69.679 104.355 11.976 45.763 o
15 6 7 144.949 105.852 14.104 30.323 o
16 0 0 4.598 15.542 11.699 67.350 o
16 0 2 630.017 646.379 18.095 7.016 o
16 0 4 299.970 321.374 20.256 12.568 o
16 0 6 42.769 39.032 13.028 47.748 o
16 0 8 450.455 388.162 23.899 8.394 o
16 0 10 499.757 473.610 25.558 7.100 o
16 0 12 964.396 874.249 33.406 3.139 o
16 0 14 236.828 204.532 27.074 9.943 o
16 1 0 7.786 8.000 11.796 66.426 o
16 1 1 323.919 316.855 10.445 19.727 o
16 1 2 459.575 466.446 11.441 12.483 o
16 1 3 41.554 44.130 7.327 111.734 o
16 1 4 85.355 87.462 7.942 71.582 o
16 1 5 454.349 453.475 13.524 11.926 o
16 1 6 5.635 3.536 6.884 188.924 o
16 1 7 458.842 417.079 14.575 11.766 o
16 1 8 17.782 20.902 8.015 123.347 o
16 1 9 169.352 180.022 12.302 30.358 o
16 1 10 1.025 7.012 13.713 50.550 o
16 1 11 254.059 291.174 18.390 15.264 o
16 1 12 25.685 32.402 14.148 43.529 o
16 1 13 165.140 109.501 15.804 25.021 o
16 1 14 175.217 182.979 19.428 17.520 o
16 2 0 0.736 -3.590 9.218 112.693 o
16 2 1 14.128 12.319 7.053 161.621 o
16 2 2 58.064 78.525 9.025 72.224 o
16 2 3 8.651 3.974 6.954 180.051 o
16 2 4 28.719 37.552 7.555 119.077 o
16 2 5 23.535 11.023 7.179 146.423 o
16 2 6 9.952 20.783 7.428 148.026 o
16 2 7 3.265 6.384 7.922 146.095 o
16 2 8 95.419 94.611 12.387 41.177 o
16 2 9 34.172 38.957 9.133 87.126 o
16 2 10 0.996 2.890 9.023 116.446 o
16 2 11 3.956 5.068 9.531 102.378 o
16 2 12 142.598 149.212 14.939 27.034 o
16 3 0 598.013 611.032 27.028 5.690 o
16 3 1 108.790 120.725 8.789 54.925 o
16 3 2 436.937 470.977 13.916 11.941 o
16 3 3 9.751 20.512 7.505 145.822 o
16 3 4 620.009 596.257 15.990 7.759 o
16 3 5 233.635 218.650 10.134 28.260 o
16 3 6 46.486 62.458 7.749 95.845 o
16 3 7 35.353 42.450 8.027 103.436 o
16 3 8 79.181 85.382 8.997 65.128 o
16 3 9 19.326 17.579 9.227 97.318 o
16 3 10 45.266 45.368 16.825 30.247 o
16 3 11 267.309 238.288 22.410 12.312 o
16 3 12 161.471 161.761 23.689 13.484 o
16 4 0 977.676 900.832 23.910 3.726 o
16 4 1 134.549 146.107 8.168 50.078 o
16 4 2 469.667 427.349 14.887 11.338 o
16 4 3 272.133 264.515 11.321 22.645 o
16 4 4 485.118 472.419 15.165 10.575 o
16 4 5 0.003 0.481 8.235 141.538 o
16 4 6 492.682 478.739 16.567 9.923 o
16 4 7 22.230 26.523 10.049 81.211 o
16 4 8 64.120 64.697 11.850 50.181 o
16 4 9 19.502 22.456 14.265 44.010 o
16 4 10 78.288 108.364 20.170 20.020 o
16 4 11 4.972 35.517 21.414 20.476 o
16 5 0 42.994 51.886 22.035 18.457 o
16 5 1 7.304 2.426 7.619 154.869 o
16 5 2 15.917 19.470 7.999 125.853 o
16 5 3 111.683 115.104 9.203 52.668 o
16 5 4 0.884 -12.992 9.777 100.151 o
16 5 5 450.900 426.906 18.325 10.267 o
16 5 6 11.337 9.145 12.016 63.257 o
16 5 7 309.723 318.098 30.425 7.458 o
16 5 8 13.429 14.019 16.088 35.786 o
16 6 0 13.116 17.009 15.289 39.377 o
16 6 1 8.885 4.282 11.353 71.683 o
16 6 2 18.282 30.658 15.348 38.151 o
17 0 2 210.649 216.351 14.785 22.136 o
17 0 4 234.372 267.595 22.108 12.822 o
17 0 6 333.956 338.527 19.151 12.513 o
17 0 8 576.040 588.942 28.879 5.528 o
17 0 10 447.341 407.310 38.104 4.725 o
17 0 12 134.422 146.374 25.570 12.340 o
17 1 1 522.320 540.787 14.053 9.799 o
17 1 2 4.922 -6.705 6.443 219.369 o
17 1 3 16.228 17.514 7.904 128.977 o
17 1 4 3.268 12.137 7.817 146.712 o
17 1 5 0.012 -6.597 8.356 137.666 o
17 1 6 167.065 152.831 9.802 38.648 o
17 1 7 26.238 28.704 10.090 78.907 o
17 1 8 88.094 86.384 15.783 29.882 o
17 1 9 355.074 366.005 22.143 10.315 o
17 1 10 312.829 301.988 19.185 13.240 o
17 1 11 244.511 235.070 19.759 14.889 o
17 1 12 33.453 24.818 23.815 16.296 o
17 2 1 115.883 96.915 9.073 54.374 o
17 2 2 222.165 233.240 11.102 26.935 o
17 2 3 525.717 532.360 17.103 8.944 o
17 2 4 28.123 21.522 8.153 112.279 o
17 2 5 63.334 58.843 9.996 64.572 o
17 2 6 327.417 317.749 13.831 16.752 o
17 2 7 36.128 33.062 10.534 69.984 o
17 2 8 12.350 12.770 9.901 89.844 o
17 2 9 148.018 161.436 14.083 28.316 o
17 2 10 12.027 18.641 16.128 35.558 o
17 2 11 95.841 119.342 18.413 22.487 o
17 3 1 88.787 81.812 9.860 56.945 o
17 3 2 244.079 236.091 12.793 22.945 o
17 3 3 305.844 277.628 13.562 18.431 o
17 3 4 137.809 153.058 13.902 29.714 o
17 3 5 49.514 51.851 9.903 70.160 o
17 3 6 69.875 61.779 9.997 62.566 o
17 3 7 141.580 128.090 13.002 32.828 o
17 3 8 735.102 761.534 32.320 4.031 o
17 4 1 10.278 -10.183 13.238 53.376 o
17 4 2 254.833 231.129 15.643 18.929 o
17 4 3 82.466 95.465 13.703 37.018 o
17 4 4 154.181 137.645 17.744 21.284 o
17 4 5 208.732 212.515 23.464 12.602 o
17 4 6 311.708 267.203 39.357 5.094 o
17 5 1 369.324 371.689 31.728 6.546 o
17 5 2 0.568 -36.725 20.208 23.528 o
17 5 3 9.284 39.859 32.087 9.210 o
18 0 0 21.031 19.262 14.355 43.503 o
18 0 2 854.682 839.573 23.371 4.350 o
18 0 4 565.640 585.858 23.813 6.617 o
18 0 6 2.396 14.101 14.794 43.047 o
18 0 8 0.422 -17.427 19.203 26.058 o
18 1 0 0.886 -7.000 10.119 93.506 o
18 1 1 0.263 -0.791 7.297 180.150 o
18 1 2 88.286 85.924 8.857 63.649 o
18 1 3 23.924 27.547 9.311 91.357 o
18 1 4 69.915 75.182 9.265 66.932 o
18 1 5 49.606 49.382 17.513 27.866 o
18 1 6 0.131 -25.749 13.276 54.526 o
18 1 7 30.198 39.053 16.573 32.099 o
18 1 8 222.522 185.513 31.837 7.841 o
18 1 9 39.912 31.065 20.431 21.589 o
18 2 0 475.672 451.915 54.476 2.656 o
18 2 1 122.591 140.366 12.763 34.664 o
18 2 2 26.092 -7.098 12.831 54.237 o
18 2 3 96.562 61.898 15.830 29.967 o
18 2 4 215.825 209.209 20.383 15.198 o
18 2 5 603.017 610.412 31.463 4.913 o
18 2 6 79.666 81.685 17.901 24.891 o
18 2 7 372.744 322.597 25.753 8.738 o
18 2 8 132.411 85.944 24.191 13.988 o
18 3 0 211.518 198.516 30.333 8.518 o
18 3 1 307.489 247.100 22.149 11.810 o
18 3 2 109.717 105.321 50.375 3.654 o
18 3 3 318.960 331.127 34.093 6.231 o
18 3 4 40.172 28.828 26.322 13.348 o
18 3 5 88.932 72.698 26.823 12.196 o
18 3 6 236.553 254.418 31.837 7.567 o
;
_iucr_refine_instructions_details
;
TITL final_a.res in Pbca
REM
REM {'O003': 'AtomInfo()', 'O002': 'AtomInfo()', 'O004': 'AtomInfo()',
REM 'N005': 'AtomInfo()', 'C009': 'AtomInfo()', 'C007': 'AtomInfo()',
REM 'C008': 'AtomInfo()', 'C00E': 'AtomInfo()', 'C00D': 'AtomInfo()',
REM 'C006': 'AtomInfo()', 'S001': 'AtomInfo()', 'C00C': 'AtomInfo()',
REM 'C00B': 'AtomInfo()', 'C00A': 'AtomInfo()'}
REM
CELL 0.71073 13.5471 7.5236 18.4113 90 90 90
ZERR 8 0.001 0.0005 0.0014 0 0 0
LATT 1
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5-X,-Y,0.5+Z
SFAC C H N O S
UNIT 72 72 8 24 8
EADP C1 S1A
EADP S1 C1A
L.S. 20
PLAN 12 0 0
SIZE 0.15 0.27 0.38
TEMP -173.15
FMAP 2
ACTA
WGHT 0.03848 0.700182
FVAR 0.631593 0.85605
REM
REM
REM
PART 1
S1 5 0.60900 0.60081 0.53084 21.00000 0.02239 0.01788 0.00975 =
0.00114 0.00162 -0.00072
PART 0
O1 4 0.62490 0.74115 0.85687 11.00000 0.01686 0.01537 0.01330 =
-0.00211 0.00049 -0.00453
O3 4 0.55998 0.36213 0.75669 11.00000 0.02284 0.01368 0.01538 =
-0.00128 0.00024 -0.00393
O2 4 0.68255 0.92614 0.77117 11.00000 0.02241 0.01552 0.02149 =
-0.00079 0.00151 -0.00603
N1 3 0.62545 0.64355 0.74236 11.00000 0.01150 0.01122 0.01179 =
-0.00018 -0.00042 -0.00024
PART 1
C1 1 0.71149 0.71337 0.55589 21.00000 0.01942 0.01718 0.02561 =
-0.00070 0.00491 -0.00074
AFIX 43
H1 2 0.75827 0.76003 0.52251 21.00000 -1.20000
AFIX 0
PART 0
C3 1 0.63809 0.64822 0.66607 11.00000 0.01292 0.01141 0.01241 =
0.00101 0.00126 0.00297
C5 1 0.64809 0.78591 0.78806 11.00000 0.01110 0.01502 0.01414 =
-0.00139 -0.00072 0.00007
C6 1 0.58624 0.50311 0.78084 11.00000 0.01003 0.01387 0.01204 =
0.00106 -0.00092 0.00084
C7 1 0.58210 0.56245 0.85963 11.00000 0.01375 0.01213 0.01237 =
0.00013 -0.00034 -0.00187
C8 1 0.47618 0.57791 0.88562 11.00000 0.01469 0.01734 0.01751 =
0.00028 0.00308 -0.00089
AFIX 137
H8a 2 0.47493 0.63509 0.93343 11.00000 -1.50000
H8b 2 0.43824 0.64956 0.85102 11.00000 -1.50000
H8c 2 0.44695 0.45908 0.88918 11.00000 -1.50000
AFIX 0
C4 1 0.57231 0.57261 0.61867 11.00000 0.01705 0.01607 0.01207 =
0.00146 -0.00019 -0.00082
PART 1
AFIX 43
H4a 2 0.51383 0.51227 0.63292 21.00000 -1.20000
AFIX 0
PART 0
PART 2
AFIX 43
H4b 2 0.51385 0.51127 0.63222 -21.00000 -1.20000
AFIX 0
PART 0
C2 1 0.71964 0.73011 0.63162 11.00000 0.01368 0.01384 0.02157 =
0.00010 0.00420 0.00151
PART 1
AFIX 43
H2a 2 0.77228 0.78802 0.65617 21.00000 -1.20000
AFIX 0
PART 0
PART 2
AFIX 43
H2b 2 0.77108 0.78473 0.65867 -21.00000 -1.20000
AFIX 0
PART 0
C9 1 0.64539 0.44618 0.90803 11.00000 0.02001 0.02190 0.01413 =
0.00123 -0.00175 0.00488
AFIX 137
H9a 2 0.71426 0.45248 0.89195 11.00000 -1.50000
H9b 2 0.64057 0.48788 0.95833 11.00000 -1.50000
H9c 2 0.62228 0.32295 0.90511 11.00000 -1.50000
AFIX 0
PART 2
S1A 5 0.72065 0.72615 0.54933 -21.00000 0.01942 0.01718 0.02561 =
-0.00070 0.00491 -0.00074
C1A 1 0.60372 0.59896 0.54884 -21.00000 0.02239 0.01788 0.00975 =
0.00114 0.00162 -0.00072
AFIX 43
H1A 2 0.57055 0.55815 0.50655 -21.00000 -1.20000
AFIX 0
HKLF 4
END
Q1 1 0.54 0.574074 0.875 11 0.05 0.51
Q2 1 0.58 0.537037 0.819444 11 0.05 0.39
Q3 1 0.64 0.722222 0.763889 11 0.05 0.37
Q4 1 0.72 0.759259 0.597222 11 0.05 0.34
Q5 1 0.68 0.685185 0.652778 11 0.05 0.34
REM The information below was added by Olex2.
REM
REM R1 = 0.0326 for 2348 Fo > 4sig(Fo) and 0.0452 for all 2826 data
REM 136 parameters refined using 0 restraints
REM Highest difference peak 0.5089, deepest hole -0.3274
REM Mean Shift 0.0000, Max Shift 0.0000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0452
REM R1_gt = 0.0326
REM wR_ref = 0.0804
REM GOOF = 1.0526
REM Shift_max = 0.0000
REM Shift_mean = 0.0000
REM Reflections_all = 2826
REM Reflections_gt = 2348
REM Parameters = 136
REM Hole = -0.3274
REM Peak = 0.5089
REM Flack = n/a
;
_olex2_date_sample_completion 2021-07-08
_olex2_date_sample_data_collection 2021-07-08
_olex2_exptl_crystal_mounting_method
'Frozen on Mitegen cryoloop with Paretone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic
5,5-Dimethyl-3-(3-thiophenyl)-2,4-oxazolidinedione