# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# 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.
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data_kathleen
_database_code_depnum_ccdc_archive 'CCDC 1851817'
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_kathleen
;
PROBLEM: Atom C9B has ADP max/min Ratio ..... 4.2 prolat
RESPONSE: Generated due to the prolate thermal ellipsoid of a minor occupancy disordered carbon atom. The anisotropic refinement of partial occupancy light atoms in a heavy-atom containing structure is prone to such artifacts.
;
_vrf_PLAT232_kathleen
;
PROBLEM: Hirshfeld Test Diff (M-X) U1 --Se1 . 27.0 s.u.
RESPONSE: Generated because the component of the thermal tensors of the U and Se atoms along the U-Se bond axis are significantly different. This is usually unexpected but, in this case, is chemically realistic behavior. The U-Se bond is perpendicular to the Se-C bonds, so the Se atoms are prone to vibrate more in this direction while the U atoms are not due to their spherical coordination environment.
;
_vrf_PLAT331_kathleen
;
PROBLEM: Small Average Phenyl C-C Dist C72 -C77 1.35 Ang.
RESPONSE: Generated due to the small average distances of the lattice toluene molecule. This is expected because the molecule is thermally disordered, and the C-C distances are averages for multiple closely overlapping positions of the molecule.
;
# Added during the CSD deposition process: Wednesday 22 August 2018 05:11 PM
# end Validation Reply Form
_audit_creation_method SHELXL-2017/1
_shelx_SHELXL_version_number 2017/1
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C64 H96 O6 Se2 U, 2(C7 H8)'
_chemical_formula_sum 'C78 H112 O6 Se2 U'
_chemical_formula_weight 1541.62
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_H-M_alt 'P 21'
_space_group_name_Hall 'P 2yb'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 10.6644(11)
_cell_length_b 20.483(2)
_cell_length_c 17.7085(18)
_cell_angle_alpha 90
_cell_angle_beta 104.6490(10)
_cell_angle_gamma 90
_cell_volume 3742.5(7)
_cell_formula_units_Z 2
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 9973
_cell_measurement_theta_min 2.2
_cell_measurement_theta_max 25.6
_exptl_crystal_description prism
_exptl_crystal_colour ?
_exptl_crystal_density_meas .
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.368
_exptl_crystal_F_000 1576
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.250
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.100
_exptl_absorpt_coefficient_mu 3.189
_shelx_estimated_absorpt_T_min 0.503
_shelx_estimated_absorpt_T_max 0.741
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.61
_exptl_absorpt_correction_T_max 0.74
_exptl_absorpt_process_details
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type 'Bruker SMART CCD area detector'
_diffrn_measurement_method 'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 43967
_diffrn_reflns_av_unetI/netI 0.0693
_diffrn_reflns_av_R_equivalents 0.0384
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_theta_min 1.550
_diffrn_reflns_theta_max 27.447
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total 16903
_reflns_number_gt 15009
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.929
_reflns_Friedel_fraction_max 0.980
_reflns_Friedel_fraction_full 0.994
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection ?
_computing_cell_refinement 'SAINT (Bruker, 1998)'
_computing_data_reduction 'SAINT (Bruker, 1998)'
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_abs_structure_details
;
Flack x determined using 6417 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.010(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns 16903
_refine_ls_number_parameters 864
_refine_ls_number_restraints 34
_refine_ls_R_factor_all 0.0376
_refine_ls_R_factor_gt 0.0298
_refine_ls_wR_factor_ref 0.0609
_refine_ls_wR_factor_gt 0.0582
_refine_ls_goodness_of_fit_ref 0.868
_refine_ls_restrained_S_all 0.873
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.81133(2) 0.09461(2) 0.63345(2) 0.02317(5) Uani 1 1 d . . . . .
Se1 Se 0.89996(5) 0.19566(3) 0.51438(3) 0.02552(12) Uani 1 1 d . . . . .
Se2 Se 0.60136(5) 0.07686(2) 0.73008(3) 0.02566(14) Uani 1 1 d . . . . .
O1 O 0.9243(4) 0.05340(18) 0.5575(2) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.6573(4) 0.1519(2) 0.5574(2) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.8051(4) 0.1748(2) 0.7163(2) 0.0323(10) Uani 1 1 d . . . . .
O4 O 0.8403(4) 0.0071(2) 0.7101(2) 0.0287(10) Uani 1 1 d . . . . .
O5 O 0.6551(4) 0.0133(2) 0.5525(2) 0.0385(11) Uani 1 1 d . . . . .
O6 O 1.0418(3) 0.1133(2) 0.7088(2) 0.0374(11) Uani 1 1 d . . . . .
C1 C 0.9644(5) 0.0629(3) 0.4919(3) 0.0253(13) Uani 1 1 d . . . . .
C2 C 0.9524(5) 0.1247(3) 0.4574(3) 0.0248(12) Uani 1 1 d . . . . .
C3 C 0.9873(5) 0.1363(3) 0.3879(3) 0.0270(12) Uani 1 1 d . . . . .
H3 H 0.977475 0.178843 0.365900 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0355(5) 0.0870(3) 0.3508(3) 0.0302(12) Uani 1 1 d . . . . .
C5 C 1.0533(6) 0.0261(3) 0.3879(3) 0.0317(13) Uani 1 1 d . . . . .
H5 H 1.089870 -0.007889 0.363940 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0209(5) 0.0121(3) 0.4575(3) 0.0286(12) Uani 1 1 d . . . . .
C7 C 1.0700(5) 0.0969(4) 0.2717(3) 0.0402(13) Uani 1 1 d . . . . .
C8A C 1.2186(9) 0.0851(7) 0.2836(5) 0.064(4) Uani 0.723(13) 1 d . . P A 1
H8AA H 1.267168 0.115121 0.323473 0.095 Uiso 0.723(13) 1 calc R U P A 1
H8AB H 1.239675 0.039968 0.300482 0.095 Uiso 0.723(13) 1 calc R U P A 1
H8AC H 1.242009 0.092808 0.234284 0.095 Uiso 0.723(13) 1 calc R U P A 1
C8B C 1.168(3) 0.1495(15) 0.2739(16) 0.058(10) Uani 0.277(13) 1 d . . P A 2
H8BA H 1.145724 0.187773 0.300934 0.087 Uiso 0.277(13) 1 calc R U P A 2
H8BB H 1.254098 0.133557 0.301716 0.087 Uiso 0.277(13) 1 calc R U P A 2
H8BC H 1.168989 0.161489 0.220460 0.087 Uiso 0.277(13) 1 calc R U P A 2
C9A C 0.9940(12) 0.0528(6) 0.2124(6) 0.054(3) Uani 0.723(13) 1 d . . P A 1
H9AA H 1.017151 0.059752 0.162853 0.082 Uiso 0.723(13) 1 calc R U P A 1
H9AB H 1.012607 0.007449 0.229242 0.082 Uiso 0.723(13) 1 calc R U P A 1
H9AC H 0.901459 0.061613 0.205388 0.082 Uiso 0.723(13) 1 calc R U P A 1
C9B C 1.090(4) 0.0342(13) 0.2320(15) 0.054(10) Uani 0.277(13) 1 d . . P A 2
H9BA H 1.020454 0.003442 0.233984 0.081 Uiso 0.277(13) 1 calc R U P A 2
H9BB H 1.088675 0.043105 0.177424 0.081 Uiso 0.277(13) 1 calc R U P A 2
H9BC H 1.173784 0.015173 0.258680 0.081 Uiso 0.277(13) 1 calc R U P A 2
C10A C 1.0459(13) 0.1685(5) 0.2431(6) 0.058(4) Uani 0.723(13) 1 d . . P A 1
H10A H 1.096752 0.197984 0.282779 0.087 Uiso 0.723(13) 1 calc R U P A 1
H10B H 1.072306 0.173817 0.194305 0.087 Uiso 0.723(13) 1 calc R U P A 1
H10C H 0.953627 0.178810 0.234129 0.087 Uiso 0.723(13) 1 calc R U P A 1
C10B C 0.931(3) 0.1217(16) 0.2069(13) 0.061(10) Uani 0.277(13) 1 d . . P A 2
H10D H 0.863317 0.088487 0.203568 0.092 Uiso 0.277(13) 1 calc R U P A 2
H10E H 0.901709 0.163053 0.224499 0.092 Uiso 0.277(13) 1 calc R U P A 2
H10F H 0.947160 0.127692 0.155312 0.092 Uiso 0.277(13) 1 calc R U P A 2
C11 C 1.0466(6) -0.0552(3) 0.4966(3) 0.0389(15) Uani 1 1 d . . . . .
C12 C 0.9214(7) -0.0877(3) 0.5037(4) 0.0490(18) Uani 1 1 d . . . . .
H12A H 0.862520 -0.092713 0.451701 0.074 Uiso 1 1 calc R U . . .
H12B H 0.880025 -0.060522 0.536076 0.074 Uiso 1 1 calc R U . . .
H12C H 0.941101 -0.130745 0.527976 0.074 Uiso 1 1 calc R U . . .
C13 C 1.1407(7) -0.0474(3) 0.5785(4) 0.0485(18) Uani 1 1 d . . . . .
H13A H 1.156733 -0.090217 0.603788 0.073 Uiso 1 1 calc R U . . .
H13B H 1.102042 -0.018226 0.610202 0.073 Uiso 1 1 calc R U . . .
H13C H 1.222763 -0.028873 0.573199 0.073 Uiso 1 1 calc R U . . .
C14 C 1.1108(8) -0.1024(3) 0.4505(4) 0.0531(19) Uani 1 1 d . . . . .
H14A H 1.054402 -0.108238 0.397857 0.080 Uiso 1 1 calc R U . . .
H14B H 1.124813 -0.144660 0.477203 0.080 Uiso 1 1 calc R U . . .
H14C H 1.194297 -0.084445 0.446837 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6264(5) 0.1909(3) 0.4954(3) 0.0261(12) Uani 1 1 d . . . . .
C16 C 0.7231(5) 0.2110(3) 0.4588(3) 0.0245(12) Uani 1 1 d . . . . .
C17 C 0.6931(5) 0.2449(3) 0.3898(3) 0.0265(12) Uani 1 1 d . . . . .
H17 H 0.760513 0.257805 0.366773 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5661(6) 0.2606(3) 0.3532(3) 0.0290(12) Uani 1 1 d . . . . .
C19 C 0.4718(5) 0.2461(3) 0.3929(3) 0.0271(12) Uani 1 1 d . . . . .
H19 H 0.385079 0.259057 0.369860 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4974(5) 0.2138(3) 0.4643(3) 0.0269(13) Uani 1 1 d . . . . .
C21 C 0.5289(6) 0.2942(3) 0.2726(3) 0.0324(13) Uani 1 1 d . . . . .
C22A C 0.6504(10) 0.3015(6) 0.2387(5) 0.047(3) Uani 0.710(11) 1 d . . P B 1
H22A H 0.689603 0.258518 0.236352 0.070 Uiso 0.710(11) 1 calc R U P B 1
H22B H 0.713716 0.330409 0.272499 0.070 Uiso 0.710(11) 1 calc R U P B 1
H22C H 0.623871 0.320148 0.186112 0.070 Uiso 0.710(11) 1 calc R U P B 1
C22B C 0.594(3) 0.3607(15) 0.2731(18) 0.069(10) Uani 0.290(11) 1 d . . P B 2
H22D H 0.688586 0.355434 0.290973 0.103 Uiso 0.290(11) 1 calc R U P B 2
H22E H 0.564500 0.390290 0.308329 0.103 Uiso 0.290(11) 1 calc R U P B 2
H22F H 0.571978 0.378906 0.220168 0.103 Uiso 0.290(11) 1 calc R U P B 2
C23A C 0.4309(11) 0.2545(5) 0.2165(5) 0.048(3) Uani 0.710(11) 1 d . . P B 1
H23A H 0.408700 0.276181 0.165473 0.072 Uiso 0.710(11) 1 calc R U P B 1
H23B H 0.352836 0.250111 0.235694 0.072 Uiso 0.710(11) 1 calc R U P B 1
H23C H 0.466604 0.211141 0.211292 0.072 Uiso 0.710(11) 1 calc R U P B 1
C23B C 0.544(5) 0.249(2) 0.2119(19) 0.105(18) Uani 0.290(11) 1 d . . P B 2
H23D H 0.512653 0.205568 0.222343 0.158 Uiso 0.290(11) 1 calc R U P B 2
H23E H 0.635161 0.246175 0.211574 0.158 Uiso 0.290(11) 1 calc R U P B 2
H23F H 0.492712 0.264427 0.161023 0.158 Uiso 0.290(11) 1 calc R U P B 2
C24A C 0.4809(10) 0.3617(5) 0.2807(5) 0.045(3) Uani 0.710(11) 1 d . . P B 1
H24A H 0.448778 0.381147 0.228891 0.067 Uiso 0.710(11) 1 calc R U P B 1
H24B H 0.551892 0.388276 0.311599 0.067 Uiso 0.710(11) 1 calc R U P B 1
H24C H 0.410425 0.359818 0.307067 0.067 Uiso 0.710(11) 1 calc R U P B 1
C24B C 0.369(2) 0.3120(14) 0.2459(13) 0.053(8) Uani 0.290(11) 1 d . . P B 2
H24D H 0.348439 0.334274 0.195246 0.079 Uiso 0.290(11) 1 calc R U P B 2
H24E H 0.347344 0.340577 0.285153 0.079 Uiso 0.290(11) 1 calc R U P B 2
H24F H 0.318628 0.271596 0.241785 0.079 Uiso 0.290(11) 1 calc R U P B 2
C25 C 0.3939(5) 0.2034(3) 0.5104(3) 0.0333(13) Uani 1 1 d . . . . .
C26 C 0.3630(6) 0.1303(3) 0.5153(4) 0.0461(17) Uani 1 1 d . . . . .
H26A H 0.333702 0.112333 0.462467 0.069 Uiso 1 1 calc R U . . .
H26B H 0.294561 0.124942 0.542727 0.069 Uiso 1 1 calc R U . . .
H26C H 0.441105 0.107158 0.543748 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4433(6) 0.2325(3) 0.5930(3) 0.0415(15) Uani 1 1 d . . . . .
H27A H 0.522892 0.210033 0.620409 0.062 Uiso 1 1 calc R U . . .
H27B H 0.377093 0.226950 0.622033 0.062 Uiso 1 1 calc R U . . .
H27C H 0.461312 0.279131 0.588859 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2668(6) 0.2388(3) 0.4707(4) 0.0443(16) Uani 1 1 d . . . . .
H28A H 0.284390 0.285377 0.465664 0.066 Uiso 1 1 calc R U . . .
H28B H 0.204292 0.233583 0.502453 0.066 Uiso 1 1 calc R U . . .
H28C H 0.230850 0.220118 0.418834 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7530(6) 0.1924(3) 0.7743(3) 0.0281(13) Uani 1 1 d . . . . .
C30 C 0.6606(5) 0.1518(3) 0.7947(3) 0.0249(12) Uani 1 1 d . . . . .
C31 C 0.6131(5) 0.1638(3) 0.8598(3) 0.0270(12) Uani 1 1 d . . . . .
H31 H 0.551200 0.135138 0.872192 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6561(6) 0.2173(3) 0.9061(3) 0.0323(13) Uani 1 1 d . . . . .
C33 C 0.7385(6) 0.2607(3) 0.8819(4) 0.0333(14) Uani 1 1 d . . . . .
H33 H 0.763846 0.299114 0.911975 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7861(6) 0.2513(3) 0.8163(3) 0.0325(13) Uani 1 1 d . . . . .
C35 C 0.6157(7) 0.2290(3) 0.9833(4) 0.0422(17) Uani 1 1 d . . . . .
C36 C 0.7113(11) 0.1947(5) 1.0478(5) 0.104(4) Uani 1 1 d . . . . .
H36A H 0.703811 0.211489 1.098314 0.156 Uiso 1 1 calc R U . . .
H36B H 0.799346 0.202388 1.042453 0.156 Uiso 1 1 calc R U . . .
H36C H 0.693313 0.147685 1.044920 0.156 Uiso 1 1 calc R U . . .
C37 C 0.4785(9) 0.2078(6) 0.9761(6) 0.121(5) Uani 1 1 d . . . . .
H37A H 0.474225 0.159972 0.975817 0.182 Uiso 1 1 calc R U . . .
H37B H 0.422823 0.224751 0.927300 0.182 Uiso 1 1 calc R U . . .
H37C H 0.448963 0.224718 1.020360 0.182 Uiso 1 1 calc R U . . .
C38 C 0.6193(9) 0.3010(4) 1.0042(5) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.565714 0.325634 0.960370 0.107 Uiso 1 1 calc R U . . .
H38B H 0.708858 0.316789 1.015432 0.107 Uiso 1 1 calc R U . . .
H38C H 0.585666 0.306982 1.050393 0.107 Uiso 1 1 calc R U . . .
C39 C 0.8621(8) 0.3050(3) 0.7870(4) 0.0518(19) Uani 1 1 d . . . . .
C40 C 0.9946(9) 0.2819(4) 0.7815(6) 0.067(3) Uani 1 1 d . . . . .
H40A H 1.043016 0.318826 0.767828 0.101 Uiso 1 1 calc R U . . .
H40B H 0.984490 0.248097 0.741277 0.101 Uiso 1 1 calc R U . . .
H40C H 1.041976 0.263911 0.831949 0.101 Uiso 1 1 calc R U . . .
C41 C 0.7791(9) 0.3262(4) 0.7056(5) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.691680 0.337678 0.709403 0.107 Uiso 1 1 calc R U . . .
H41B H 0.773856 0.290087 0.668587 0.107 Uiso 1 1 calc R U . . .
H41C H 0.819202 0.364086 0.687431 0.107 Uiso 1 1 calc R U . . .
C42 C 0.8824(9) 0.3646(3) 0.8408(5) 0.071(3) Uani 1 1 d . . . . .
H42A H 0.929400 0.398360 0.819913 0.106 Uiso 1 1 calc R U . . .
H42B H 0.932659 0.351893 0.893034 0.106 Uiso 1 1 calc R U . . .
H42C H 0.797998 0.381732 0.843894 0.106 Uiso 1 1 calc R U . . .
C43 C 0.8066(5) -0.0164(3) 0.7734(3) 0.0245(12) Uani 1 1 d . . . . .
C44 C 0.7024(6) 0.0110(3) 0.7953(3) 0.0260(13) Uani 1 1 d . . . . .
C45 C 0.6675(6) -0.0069(3) 0.8639(3) 0.0298(13) Uani 1 1 d . . . . .
H45 H 0.594688 0.012901 0.876360 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7392(6) -0.0534(3) 0.9133(3) 0.0322(14) Uani 1 1 d . . . . .
C47 C 0.8392(6) -0.0836(3) 0.8882(3) 0.0359(14) Uani 1 1 d . . . . .
H47 H 0.886541 -0.117152 0.920118 0.043 Uiso 1 1 calc R U . . .
C48 C 0.8742(6) -0.0680(3) 0.8199(3) 0.0323(13) Uani 1 1 d . . . . .
C49 C 0.7127(7) -0.0696(3) 0.9924(3) 0.0411(16) Uani 1 1 d . . . . .
C50 C 0.8108(10) -0.0311(4) 1.0559(4) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.898333 -0.037390 1.049012 0.120 Uiso 1 1 calc R U . . .
H50B H 0.807384 -0.046839 1.107544 0.120 Uiso 1 1 calc R U . . .
H50C H 0.788868 0.015479 1.051296 0.120 Uiso 1 1 calc R U . . .
C51 C 0.5756(9) -0.0510(5) 0.9948(5) 0.086(3) Uani 1 1 d . . . . .
H51A H 0.564535 -0.003633 0.988479 0.129 Uiso 1 1 calc R U . . .
H51B H 0.560727 -0.064180 1.044971 0.129 Uiso 1 1 calc R U . . .
H51C H 0.513235 -0.073179 0.952339 0.129 Uiso 1 1 calc R U . . .
C52 C 0.7330(8) -0.1418(4) 1.0132(4) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.674259 -0.168101 0.973188 0.090 Uiso 1 1 calc R U . . .
H52B H 0.714947 -0.149702 1.063954 0.090 Uiso 1 1 calc R U . . .
H52C H 0.822906 -0.153856 1.015688 0.090 Uiso 1 1 calc R U . . .
C53 C 0.9812(8) -0.1070(3) 0.7943(4) 0.0445(18) Uani 1 1 d . . . . .
C54 C 1.0348(8) -0.1626(4) 0.8508(4) 0.062(2) Uani 1 1 d . . . . .
H54A H 0.964110 -0.192019 0.854269 0.093 Uiso 1 1 calc R U . . .
H54B H 1.074851 -0.144510 0.902501 0.093 Uiso 1 1 calc R U . . .
H54C H 1.099963 -0.186814 0.831771 0.093 Uiso 1 1 calc R U . . .
C55 C 0.9248(8) -0.1368(3) 0.7137(4) 0.058(2) Uani 1 1 d . . . . .
H55A H 0.992522 -0.161062 0.697289 0.086 Uiso 1 1 calc R U . . .
H55B H 0.891746 -0.101889 0.676062 0.086 Uiso 1 1 calc R U . . .
H55C H 0.853789 -0.166468 0.716085 0.086 Uiso 1 1 calc R U . . .
C56 C 1.0950(7) -0.0619(4) 0.7910(4) 0.0525(19) Uani 1 1 d . . . . .
H56A H 1.130916 -0.042511 0.842546 0.079 Uiso 1 1 calc R U . . .
H56B H 1.064207 -0.027089 0.752774 0.079 Uiso 1 1 calc R U . . .
H56C H 1.162408 -0.087189 0.775512 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5964(7) -0.0437(4) 0.5786(4) 0.056(2) Uani 1 1 d . . . . .
H57A H 0.664284 -0.073297 0.608705 0.068 Uiso 1 1 calc R U . . .
H57B H 0.539630 -0.030415 0.612258 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5211(10) -0.0764(4) 0.5089(5) 0.080(3) Uani 1 1 d . . . . .
H58A H 0.557649 -0.120325 0.504960 0.096 Uiso 1 1 calc R U . . .
H58B H 0.430559 -0.081748 0.512440 0.096 Uiso 1 1 calc R U . . .
C59 C 0.5230(11) -0.0396(5) 0.4414(5) 0.094(4) Uani 1 1 d . . . . .
H59A H 0.435129 -0.023149 0.416091 0.113 Uiso 1 1 calc R U . . .
H59B H 0.553318 -0.066904 0.403407 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6146(7) 0.0165(4) 0.4681(3) 0.0454(18) Uani 1 1 d . . . . .
H60A H 0.690589 0.012783 0.445834 0.054 Uiso 1 1 calc R U . . .
H60B H 0.570581 0.058502 0.451150 0.054 Uiso 1 1 calc R U . . .
C61 C 1.1567(6) 0.1297(4) 0.6828(4) 0.0450(17) Uani 1 1 d . . . . .
H61A H 1.139151 0.166934 0.645952 0.054 Uiso 1 1 calc R U . . .
H61B H 1.185328 0.091946 0.656566 0.054 Uiso 1 1 calc R U . . .
C62 C 1.2577(7) 0.1475(5) 0.7551(5) 0.082(3) Uani 1 1 d . . . . .
H62A H 1.344032 0.131889 0.751813 0.099 Uiso 1 1 calc R U . . .
H62B H 1.261545 0.195488 0.762336 0.099 Uiso 1 1 calc R U . . .
C63 C 1.2197(7) 0.1162(5) 0.8186(4) 0.083(3) Uani 1 1 d . . . . .
H63A H 1.248041 0.142330 0.866941 0.099 Uiso 1 1 calc R U . . .
H63B H 1.258738 0.072189 0.828159 0.099 Uiso 1 1 calc R U . . .
C64 C 1.0745(5) 0.1116(4) 0.7941(3) 0.0448(19) Uani 1 1 d . . . . .
H64A H 1.044444 0.070430 0.812906 0.054 Uiso 1 1 calc R U . . .
H64B H 1.034482 0.148831 0.814990 0.054 Uiso 1 1 calc R U . . .
C65 C 1.1623(8) 0.0605(4) 1.0170(4) 0.059(2) Uani 1 1 d D . . . .
C66 C 1.0341(7) 0.0708(5) 0.9742(4) 0.058(2) Uani 1 1 d D . . . .
H66 H 0.983554 0.034901 0.949422 0.069 Uiso 1 1 calc R U . . .
C67 C 0.9815(8) 0.1315(5) 0.9678(4) 0.057(2) Uani 1 1 d D . . . .
H67 H 0.894313 0.137300 0.938548 0.069 Uiso 1 1 calc R U . . .
C68 C 1.0516(8) 0.1853(4) 1.0027(5) 0.065(2) Uani 1 1 d D . . . .
H68 H 1.014264 0.227728 0.997470 0.078 Uiso 1 1 calc R U . . .
C69 C 1.1755(9) 0.1753(5) 1.0446(5) 0.074(3) Uani 1 1 d D . . . .
H69 H 1.224878 0.211387 1.069841 0.089 Uiso 1 1 calc R U . . .
C70 C 1.2324(7) 0.1136(4) 1.0518(4) 0.055(2) Uani 1 1 d D . . . .
H70 H 1.319848 0.108181 1.080691 0.066 Uiso 1 1 calc R U . . .
C71 C 1.2208(11) -0.0047(5) 1.0241(6) 0.099(4) Uani 1 1 d D . . . .
H71A H 1.157057 -0.036344 0.995877 0.149 Uiso 1 1 calc R U . . .
H71B H 1.296139 -0.004346 1.001883 0.149 Uiso 1 1 calc R U . . .
H71C H 1.248370 -0.017013 1.079328 0.149 Uiso 1 1 calc R U . . .
C72 C 0.6119(14) 0.0021(6) 0.2561(6) 0.104(4) Uani 1 1 d D . . . .
C73 C 0.5013(11) -0.0338(8) 0.2207(6) 0.111(5) Uani 1 1 d D . . . .
H73 H 0.419030 -0.013551 0.202394 0.133 Uiso 1 1 calc R U . . .
C74 C 0.5174(15) -0.0995(9) 0.2137(7) 0.145(7) Uani 1 1 d D . . . .
H74 H 0.444095 -0.124936 0.188816 0.174 Uiso 1 1 calc R U . . .
C75 C 0.6362(17) -0.1313(8) 0.2413(9) 0.133(5) Uani 1 1 d D U . . .
H75 H 0.647278 -0.176926 0.235375 0.159 Uiso 1 1 calc R U . . .
C76 C 0.7306(16) -0.0926(9) 0.2759(9) 0.150(6) Uani 1 1 d D U . . .
H76 H 0.812496 -0.112297 0.297504 0.180 Uiso 1 1 calc R U . . .
C77 C 0.7231(9) -0.0288(8) 0.2837(5) 0.100(4) Uani 1 1 d D . . . .
H77 H 0.798128 -0.004886 0.309237 0.120 Uiso 1 1 calc R U . . .
C78 C 0.5963(16) 0.0704(7) 0.2652(8) 0.177(7) Uani 1 1 d D U . . .
H78A H 0.506587 0.082791 0.240457 0.265 Uiso 1 1 calc R U . . .
H78B H 0.616511 0.081137 0.320927 0.265 Uiso 1 1 calc R U . . .
H78C H 0.655090 0.094225 0.240591 0.265 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
U1 0.02411(9) 0.03065(10) 0.01662(8) 0.00223(11) 0.00859(6) 0.00131(11)
Se1 0.0223(3) 0.0299(3) 0.0255(3) -0.0030(2) 0.0082(2) -0.0010(2)
Se2 0.0214(2) 0.0367(4) 0.0185(2) 0.0005(2) 0.0043(2) -0.0010(2)
O1 0.035(2) 0.033(2) 0.023(2) -0.0006(16) 0.0158(17) 0.0021(17)
O2 0.026(2) 0.048(3) 0.028(2) 0.0154(19) 0.0103(18) 0.0018(19)
O3 0.039(2) 0.037(2) 0.030(2) -0.0028(18) 0.0238(19) -0.0022(19)
O4 0.031(2) 0.038(2) 0.020(2) 0.0072(17) 0.0106(17) 0.0036(18)
O5 0.043(3) 0.048(3) 0.025(2) -0.003(2) 0.009(2) -0.016(2)
O6 0.0237(19) 0.066(3) 0.0235(19) -0.0002(18) 0.0076(15) -0.0029(19)
C1 0.024(3) 0.036(3) 0.017(3) 0.000(2) 0.007(2) -0.001(2)
C2 0.021(3) 0.030(3) 0.025(3) -0.004(2) 0.009(2) 0.000(2)
C3 0.026(3) 0.031(3) 0.022(3) 0.003(2) 0.003(2) -0.004(2)
C4 0.032(3) 0.038(4) 0.022(2) -0.004(3) 0.010(2) -0.004(3)
C5 0.042(4) 0.030(3) 0.028(3) -0.004(2) 0.017(3) -0.001(3)
C6 0.033(3) 0.032(3) 0.024(3) -0.001(2) 0.013(2) -0.001(2)
C7 0.055(3) 0.047(3) 0.026(3) -0.003(4) 0.023(2) -0.003(4)
C8A 0.052(6) 0.104(12) 0.047(5) 0.021(7) 0.036(4) 0.009(7)
C8B 0.08(2) 0.07(2) 0.041(16) 0.000(14) 0.038(16) -0.016(18)
C9A 0.074(9) 0.059(8) 0.035(6) -0.006(5) 0.023(6) -0.011(7)
C9B 0.12(3) 0.039(15) 0.020(13) 0.006(11) 0.040(17) 0.017(18)
C10A 0.095(10) 0.058(7) 0.033(6) 0.012(5) 0.038(6) 0.006(7)
C10B 0.08(2) 0.10(2) 0.010(10) -0.001(11) 0.009(12) -0.006(17)
C11 0.058(4) 0.033(3) 0.035(3) 0.002(3) 0.027(3) 0.009(3)
C12 0.075(5) 0.034(4) 0.047(4) 0.003(3) 0.031(4) -0.002(3)
C13 0.063(5) 0.048(4) 0.039(4) 0.011(3) 0.020(3) 0.018(3)
C14 0.086(6) 0.035(4) 0.052(4) 0.000(3) 0.043(4) 0.008(4)
C15 0.026(3) 0.032(3) 0.019(3) 0.002(2) 0.006(2) -0.001(2)
C16 0.020(3) 0.031(3) 0.023(3) 0.002(2) 0.006(2) 0.001(2)
C17 0.027(3) 0.031(3) 0.025(3) 0.003(2) 0.012(2) 0.000(2)
C18 0.038(3) 0.029(3) 0.019(3) -0.001(2) 0.006(2) 0.003(3)
C19 0.022(3) 0.034(3) 0.021(3) 0.003(2) -0.001(2) 0.001(2)
C20 0.022(3) 0.036(3) 0.023(3) 0.001(2) 0.005(2) -0.004(2)
C21 0.039(3) 0.038(3) 0.020(3) 0.006(2) 0.008(3) 0.002(3)
C22A 0.057(7) 0.070(8) 0.020(5) 0.016(5) 0.022(4) 0.011(6)
C22B 0.046(16) 0.08(2) 0.08(2) 0.047(17) 0.006(15) -0.003(15)
C23A 0.063(7) 0.058(7) 0.017(4) 0.003(4) 0.000(5) -0.004(6)
C23B 0.15(4) 0.14(4) 0.05(2) 0.03(2) 0.07(2) 0.08(3)
C24A 0.057(7) 0.041(6) 0.034(5) 0.007(4) 0.008(5) 0.009(5)
C24B 0.044(14) 0.08(2) 0.034(13) 0.035(13) 0.012(11) 0.024(13)
C25 0.023(3) 0.045(4) 0.033(3) 0.004(3) 0.010(2) 0.001(3)
C26 0.039(4) 0.058(4) 0.046(4) 0.016(3) 0.019(3) -0.003(3)
C27 0.032(3) 0.061(4) 0.035(3) 0.001(3) 0.015(3) 0.003(3)
C28 0.024(3) 0.064(5) 0.045(4) 0.008(3) 0.010(3) 0.003(3)
C29 0.032(3) 0.027(3) 0.030(3) 0.000(3) 0.016(3) 0.000(3)
C30 0.024(3) 0.032(3) 0.018(3) 0.005(2) 0.004(2) 0.010(2)
C31 0.021(3) 0.039(3) 0.022(3) 0.002(3) 0.007(2) 0.003(2)
C32 0.030(3) 0.042(4) 0.027(3) -0.002(3) 0.010(3) 0.003(3)
C33 0.039(3) 0.029(3) 0.034(4) -0.006(3) 0.013(3) 0.005(3)
C34 0.036(3) 0.031(3) 0.034(3) 0.001(3) 0.015(3) 0.001(3)
C35 0.051(4) 0.052(4) 0.029(3) -0.008(3) 0.020(3) -0.006(3)
C36 0.151(10) 0.130(9) 0.051(5) 0.036(6) 0.062(6) 0.081(8)
C37 0.098(7) 0.188(12) 0.109(8) -0.106(9) 0.085(7) -0.088(8)
C38 0.081(6) 0.085(6) 0.062(5) -0.032(5) 0.043(5) -0.014(5)
C39 0.070(5) 0.040(4) 0.059(5) -0.010(3) 0.040(4) -0.015(4)
C40 0.074(6) 0.050(5) 0.097(7) -0.023(5) 0.057(5) -0.032(4)
C41 0.121(8) 0.049(5) 0.058(5) 0.012(4) 0.049(5) -0.009(5)
C42 0.106(7) 0.036(4) 0.084(6) -0.018(4) 0.050(5) -0.025(4)
C43 0.028(3) 0.029(3) 0.016(3) -0.002(2) 0.005(2) -0.002(2)
C44 0.031(3) 0.028(3) 0.018(3) 0.000(2) 0.004(2) -0.006(3)
C45 0.031(3) 0.038(3) 0.022(3) -0.004(3) 0.010(3) -0.011(3)
C46 0.044(4) 0.029(3) 0.025(3) -0.002(3) 0.011(3) -0.008(3)
C47 0.051(4) 0.030(3) 0.026(3) 0.009(3) 0.008(3) 0.004(3)
C48 0.041(4) 0.031(3) 0.025(3) 0.002(2) 0.009(3) 0.000(3)
C49 0.061(4) 0.036(4) 0.030(3) 0.005(3) 0.017(3) -0.011(3)
C50 0.137(8) 0.083(6) 0.029(4) -0.012(4) 0.039(5) -0.050(6)
C51 0.110(8) 0.113(8) 0.061(6) 0.041(5) 0.068(6) 0.037(6)
C52 0.086(6) 0.057(5) 0.048(4) 0.019(4) 0.037(4) 0.005(4)
C53 0.059(5) 0.039(4) 0.041(4) 0.011(3) 0.023(4) 0.019(3)
C54 0.089(6) 0.056(5) 0.046(4) 0.017(4) 0.026(4) 0.038(4)
C55 0.089(6) 0.047(4) 0.045(4) 0.005(3) 0.033(4) 0.024(4)
C56 0.052(4) 0.062(5) 0.049(4) 0.014(4) 0.024(4) 0.024(4)
C57 0.073(5) 0.058(5) 0.038(4) 0.000(3) 0.013(4) -0.036(4)
C58 0.107(7) 0.066(6) 0.056(5) -0.002(4) 0.000(5) -0.044(5)
C59 0.126(9) 0.104(8) 0.043(5) -0.004(5) 0.004(5) -0.067(7)
C60 0.057(5) 0.057(5) 0.022(3) -0.001(3) 0.009(3) -0.012(4)
C61 0.027(3) 0.072(5) 0.041(4) -0.001(3) 0.018(3) -0.003(3)
C62 0.029(4) 0.149(9) 0.066(6) 0.015(6) 0.005(4) -0.017(5)
C63 0.038(4) 0.155(11) 0.047(4) 0.012(5) -0.004(3) -0.023(5)
C64 0.037(3) 0.073(6) 0.021(3) -0.001(3) 0.001(2) -0.005(3)
C65 0.063(5) 0.080(6) 0.039(4) 0.022(4) 0.021(4) -0.001(4)
C66 0.047(4) 0.093(7) 0.035(4) 0.004(4) 0.014(3) -0.015(4)
C67 0.053(5) 0.082(6) 0.039(4) -0.003(4) 0.016(4) -0.007(5)
C68 0.075(6) 0.070(6) 0.055(5) -0.011(4) 0.022(5) -0.010(5)
C69 0.075(6) 0.102(8) 0.047(5) -0.006(5) 0.019(5) -0.044(6)
C70 0.041(4) 0.080(7) 0.041(4) 0.013(4) 0.003(3) -0.015(4)
C71 0.124(9) 0.096(8) 0.072(7) 0.032(6) 0.012(6) 0.016(7)
C72 0.147(12) 0.116(10) 0.058(6) 0.023(7) 0.047(7) -0.001(9)
C73 0.077(8) 0.200(16) 0.044(6) -0.020(8) -0.006(5) -0.049(10)
C74 0.145(14) 0.24(2) 0.064(8) -0.050(11) 0.056(9) -0.112(15)
C75 0.145(8) 0.153(8) 0.112(7) 0.004(6) 0.053(6) -0.008(6)
C76 0.152(8) 0.169(8) 0.137(8) 0.002(6) 0.053(6) 0.020(6)
C77 0.045(5) 0.212(15) 0.042(5) 0.010(7) 0.009(4) -0.028(7)
C78 0.240(12) 0.172(12) 0.127(9) 0.020(9) 0.061(9) 0.002(10)
_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
U1 O2 2.185(4) . ?
U1 O1 2.189(3) . ?
U1 O3 2.214(4) . ?
U1 O4 2.223(4) . ?
U1 O6 2.512(4) . ?
U1 O5 2.530(4) . ?
U1 Se2 3.1642(6) . ?
U1 Se1 3.2606(6) . ?
Se1 C16 1.920(5) . ?
Se1 C2 1.931(5) . ?
Se2 C44 1.920(6) . ?
Se2 C30 1.923(6) . ?
O1 C1 1.350(6) . ?
O2 C15 1.329(6) . ?
O3 C29 1.335(7) . ?
O4 C43 1.349(6) . ?
O5 C60 1.448(7) . ?
O5 C57 1.454(7) . ?
O6 C61 1.453(6) . ?
O6 C64 1.463(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.415(8) . ?
C2 C3 1.393(7) . ?
C3 C4 1.373(8) . ?
C4 C5 1.400(9) . ?
C4 C7 1.549(6) . ?
C5 C6 1.392(7) . ?
C6 C11 1.534(8) . ?
C7 C9A 1.465(12) . ?
C7 C8B 1.50(3) . ?
C7 C9B 1.51(3) . ?
C7 C10A 1.551(13) . ?
C7 C8A 1.564(10) . ?
C7 C10B 1.71(3) . ?
C11 C12 1.526(9) . ?
C11 C14 1.534(8) . ?
C11 C13 1.549(9) . ?
C15 C16 1.411(7) . ?
C15 C20 1.425(8) . ?
C16 C17 1.371(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.397(8) . ?
C18 C21 1.544(7) . ?
C19 C20 1.391(7) . ?
C20 C25 1.545(7) . ?
C21 C23B 1.46(3) . ?
C21 C23A 1.488(11) . ?
C21 C24A 1.494(11) . ?
C21 C22B 1.53(3) . ?
C21 C22A 1.566(11) . ?
C21 C24B 1.69(2) . ?
C25 C26 1.539(9) . ?
C25 C28 1.542(8) . ?
C25 C27 1.543(8) . ?
C29 C30 1.404(8) . ?
C29 C34 1.416(8) . ?
C30 C31 1.394(7) . ?
C31 C32 1.376(8) . ?
C32 C33 1.391(8) . ?
C32 C35 1.553(8) . ?
C33 C34 1.393(8) . ?
C34 C39 1.532(8) . ?
C35 C36 1.500(11) . ?
C35 C37 1.500(10) . ?
C35 C38 1.519(10) . ?
C39 C40 1.516(11) . ?
C39 C42 1.531(9) . ?
C39 C41 1.550(11) . ?
C43 C44 1.386(8) . ?
C43 C48 1.419(8) . ?
C44 C45 1.405(7) . ?
C45 C46 1.385(9) . ?
C46 C47 1.399(9) . ?
C46 C49 1.534(8) . ?
C47 C48 1.390(8) . ?
C48 C53 1.552(9) . ?
C49 C51 1.522(10) . ?
C49 C52 1.526(9) . ?
C49 C50 1.544(10) . ?
C53 C54 1.527(9) . ?
C53 C55 1.529(10) . ?
C53 C56 1.539(10) . ?
C57 C58 1.454(9) . ?
C58 C59 1.418(11) . ?
C59 C60 1.504(10) . ?
C61 C62 1.494(9) . ?
C62 C63 1.439(10) . ?
C63 C64 1.501(8) . ?
C65 C70 1.373(10) . ?
C65 C66 1.402(10) . ?
C65 C71 1.466(11) . ?
C66 C67 1.358(10) . ?
C67 C68 1.387(11) . ?
C68 C69 1.358(11) . ?
C69 C70 1.395(11) . ?
C72 C77 1.325(13) . ?
C72 C73 1.397(14) . ?
C72 C78 1.422(15) . ?
C73 C74 1.367(16) . ?
C74 C75 1.398(17) . ?
C75 C76 1.306(17) . ?
C76 C77 1.318(15) . ?
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
O2 U1 O1 105.86(15) . . ?
O2 U1 O3 82.30(17) . . ?
O1 U1 O3 143.74(14) . . ?
O2 U1 O4 140.98(15) . . ?
O1 U1 O4 92.91(14) . . ?
O3 U1 O4 102.52(13) . . ?
O2 U1 O6 136.68(14) . . ?
O1 U1 O6 76.60(13) . . ?
O3 U1 O6 73.99(14) . . ?
O4 U1 O6 80.37(14) . . ?
O2 U1 O5 73.73(14) . . ?
O1 U1 O5 77.53(14) . . ?
O3 U1 O5 137.57(15) . . ?
O4 U1 O5 77.55(15) . . ?
O6 U1 O5 144.82(14) . . ?
O2 U1 Se2 82.58(10) . . ?
O1 U1 Se2 149.61(10) . . ?
O3 U1 Se2 65.36(10) . . ?
O4 U1 Se2 65.50(10) . . ?
O6 U1 Se2 117.49(8) . . ?
O5 U1 Se2 77.05(10) . . ?
O2 U1 Se1 63.62(10) . . ?
O1 U1 Se1 63.44(10) . . ?
O3 U1 Se1 91.13(10) . . ?
O4 U1 Se1 152.71(10) . . ?
O6 U1 Se1 80.90(9) . . ?
O5 U1 Se1 107.99(9) . . ?
Se2 U1 Se1 141.551(15) . . ?
C16 Se1 C2 103.5(2) . . ?
C16 Se1 U1 91.58(16) . . ?
C2 Se1 U1 91.67(17) . . ?
C44 Se2 C30 98.8(2) . . ?
C44 Se2 U1 92.31(18) . . ?
C30 Se2 U1 93.38(17) . . ?
C1 O1 U1 144.7(3) . . ?
C15 O2 U1 145.4(4) . . ?
C29 O3 U1 142.9(4) . . ?
C43 O4 U1 140.3(4) . . ?
C60 O5 C57 108.9(5) . . ?
C60 O5 U1 122.4(4) . . ?
C57 O5 U1 128.6(3) . . ?
C61 O6 C64 109.4(4) . . ?
C61 O6 U1 131.1(3) . . ?
C64 O6 U1 119.4(3) . . ?
O1 C1 C2 119.5(5) . . ?
O1 C1 C6 121.7(5) . . ?
C2 C1 C6 118.7(5) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 Se1 120.6(4) . . ?
C1 C2 Se1 117.4(4) . . ?
C4 C3 C2 120.9(5) . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C7 122.7(6) . . ?
C5 C4 C7 120.4(6) . . ?
C6 C5 C4 124.5(5) . . ?
C5 C6 C1 117.1(5) . . ?
C5 C6 C11 121.9(5) . . ?
C1 C6 C11 121.0(5) . . ?
C8B C7 C9B 116.4(17) . . ?
C9A C7 C4 110.7(7) . . ?
C8B C7 C4 113.3(11) . . ?
C9B C7 C4 113.9(11) . . ?
C9A C7 C10A 109.5(8) . . ?
C4 C7 C10A 111.2(6) . . ?
C9A C7 C8A 111.0(8) . . ?
C4 C7 C8A 108.8(5) . . ?
C10A C7 C8A 105.5(8) . . ?
C8B C7 C10B 106.7(17) . . ?
C9B C7 C10B 98.1(18) . . ?
C4 C7 C10B 106.4(9) . . ?
C12 C11 C14 106.7(5) . . ?
C12 C11 C6 111.6(5) . . ?
C14 C11 C6 112.3(5) . . ?
C12 C11 C13 109.9(5) . . ?
C14 C11 C13 107.0(5) . . ?
C6 C11 C13 109.2(5) . . ?
O2 C15 C16 119.7(5) . . ?
O2 C15 C20 122.0(5) . . ?
C16 C15 C20 118.2(5) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 Se1 121.2(4) . . ?
C15 C16 Se1 117.0(4) . . ?
C16 C17 C18 121.0(5) . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C21 121.9(5) . . ?
C19 C18 C21 120.8(5) . . ?
C20 C19 C18 123.9(5) . . ?
C19 C20 C15 117.1(5) . . ?
C19 C20 C25 123.0(5) . . ?
C15 C20 C25 119.9(5) . . ?
C23A C21 C24A 111.7(7) . . ?
C23B C21 C22B 116(2) . . ?
C23B C21 C18 110.4(14) . . ?
C23A C21 C18 110.3(6) . . ?
C24A C21 C18 109.7(5) . . ?
C22B C21 C18 112.4(11) . . ?
C23A C21 C22A 107.8(7) . . ?
C24A C21 C22A 106.6(7) . . ?
C18 C21 C22A 110.7(5) . . ?
C23B C21 C24B 103(2) . . ?
C22B C21 C24B 103.6(15) . . ?
C18 C21 C24B 111.1(8) . . ?
C26 C25 C28 107.9(5) . . ?
C26 C25 C27 110.5(5) . . ?
C28 C25 C27 107.5(5) . . ?
C26 C25 C20 110.8(5) . . ?
C28 C25 C20 110.9(5) . . ?
C27 C25 C20 109.2(5) . . ?
O3 C29 C30 119.6(5) . . ?
O3 C29 C34 122.5(5) . . ?
C30 C29 C34 117.9(5) . . ?
C31 C30 C29 122.3(5) . . ?
C31 C30 Se2 120.0(4) . . ?
C29 C30 Se2 117.8(4) . . ?
C32 C31 C30 119.8(6) . . ?
C31 C32 C33 117.9(5) . . ?
C31 C32 C35 121.5(5) . . ?
C33 C32 C35 120.7(6) . . ?
C32 C33 C34 124.0(6) . . ?
C33 C34 C29 117.4(5) . . ?
C33 C34 C39 121.3(5) . . ?
C29 C34 C39 121.1(5) . . ?
C36 C35 C37 112.9(8) . . ?
C36 C35 C38 107.4(7) . . ?
C37 C35 C38 105.4(7) . . ?
C36 C35 C32 108.2(6) . . ?
C37 C35 C32 111.2(6) . . ?
C38 C35 C32 111.6(6) . . ?
C40 C39 C42 107.5(7) . . ?
C40 C39 C34 112.3(6) . . ?
C42 C39 C34 111.4(6) . . ?
C40 C39 C41 110.5(7) . . ?
C42 C39 C41 108.2(7) . . ?
C34 C39 C41 106.8(6) . . ?
O4 C43 C44 119.3(5) . . ?
O4 C43 C48 123.0(5) . . ?
C44 C43 C48 117.7(5) . . ?
C43 C44 C45 122.9(6) . . ?
C43 C44 Se2 118.9(4) . . ?
C45 C44 Se2 118.2(5) . . ?
C46 C45 C44 120.0(6) . . ?
C45 C46 C47 116.6(5) . . ?
C45 C46 C49 121.7(6) . . ?
C47 C46 C49 121.7(6) . . ?
C48 C47 C46 124.6(6) . . ?
C47 C48 C43 117.9(6) . . ?
C47 C48 C53 121.0(5) . . ?
C43 C48 C53 121.1(5) . . ?
C51 C49 C52 108.3(6) . . ?
C51 C49 C46 111.8(6) . . ?
C52 C49 C46 112.5(6) . . ?
C51 C49 C50 109.3(7) . . ?
C52 C49 C50 106.9(6) . . ?
C46 C49 C50 107.9(5) . . ?
C54 C53 C55 108.0(6) . . ?
C54 C53 C56 107.7(6) . . ?
C55 C53 C56 109.4(6) . . ?
C54 C53 C48 112.0(5) . . ?
C55 C53 C48 109.5(6) . . ?
C56 C53 C48 110.3(6) . . ?
C58 C57 O5 106.8(5) . . ?
C59 C58 C57 110.4(7) . . ?
C58 C59 C60 106.7(7) . . ?
O5 C60 C59 106.9(6) . . ?
O6 C61 C62 105.6(5) . . ?
C63 C62 C61 106.0(6) . . ?
C62 C63 C64 106.0(6) . . ?
O6 C64 C63 104.8(5) . . ?
C70 C65 C66 118.0(8) . . ?
C70 C65 C71 120.7(8) . . ?
C66 C65 C71 121.3(9) . . ?
C67 C66 C65 120.6(8) . . ?
C66 C67 C68 121.8(8) . . ?
C69 C68 C67 117.7(9) . . ?
C68 C69 C70 121.8(8) . . ?
C65 C70 C69 120.2(7) . . ?
C77 C72 C73 119.3(12) . . ?
C77 C72 C78 123.2(14) . . ?
C73 C72 C78 117.3(14) . . ?
C74 C73 C72 116.6(13) . . ?
C73 C74 C75 123.5(14) . . ?
C76 C75 C74 113.8(15) . . ?
C75 C76 C77 126.2(16) . . ?
C76 C77 C72 120.5(12) . . ?
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
U1 O1 C1 C2 14.1(9) . . . . ?
U1 O1 C1 C6 -167.1(4) . . . . ?
O1 C1 C2 C3 -177.2(5) . . . . ?
C6 C1 C2 C3 3.9(9) . . . . ?
O1 C1 C2 Se1 8.1(7) . . . . ?
C6 C1 C2 Se1 -170.7(4) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
Se1 C2 C3 C4 174.2(4) . . . . ?
C2 C3 C4 C5 -2.8(8) . . . . ?
C2 C3 C4 C7 177.3(5) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
C7 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
C4 C5 C6 C11 -178.1(6) . . . . ?
O1 C1 C6 C5 177.0(5) . . . . ?
C2 C1 C6 C5 -4.2(8) . . . . ?
O1 C1 C6 C11 -3.8(8) . . . . ?
C2 C1 C6 C11 175.0(5) . . . . ?
C3 C4 C7 C9A -120.5(8) . . . . ?
C5 C4 C7 C9A 59.7(9) . . . . ?
C3 C4 C7 C8B 58.0(16) . . . . ?
C5 C4 C7 C8B -121.9(16) . . . . ?
C3 C4 C7 C9B -165.9(17) . . . . ?
C5 C4 C7 C9B 14.3(18) . . . . ?
C3 C4 C7 C10A 1.4(9) . . . . ?
C5 C4 C7 C10A -178.4(7) . . . . ?
C3 C4 C7 C8A 117.2(8) . . . . ?
C5 C4 C7 C8A -62.6(10) . . . . ?
C3 C4 C7 C10B -58.9(13) . . . . ?
C5 C4 C7 C10B 121.2(13) . . . . ?
C5 C6 C11 C12 -119.4(6) . . . . ?
C1 C6 C11 C12 61.5(7) . . . . ?
C5 C6 C11 C14 0.4(9) . . . . ?
C1 C6 C11 C14 -178.8(6) . . . . ?
C5 C6 C11 C13 118.9(6) . . . . ?
C1 C6 C11 C13 -60.2(7) . . . . ?
U1 O2 C15 C16 -4.9(10) . . . . ?
U1 O2 C15 C20 175.4(5) . . . . ?
O2 C15 C16 C17 172.4(5) . . . . ?
C20 C15 C16 C17 -7.9(8) . . . . ?
O2 C15 C16 Se1 -12.9(7) . . . . ?
C20 C15 C16 Se1 166.8(4) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
Se1 C16 C17 C18 -174.6(4) . . . . ?
C16 C17 C18 C19 6.0(8) . . . . ?
C16 C17 C18 C21 -175.4(5) . . . . ?
C17 C18 C19 C20 -3.8(9) . . . . ?
C21 C18 C19 C20 177.5(5) . . . . ?
C18 C19 C20 C15 -4.0(9) . . . . ?
C18 C19 C20 C25 174.7(5) . . . . ?
O2 C15 C20 C19 -170.7(5) . . . . ?
C16 C15 C20 C19 9.6(8) . . . . ?
O2 C15 C20 C25 10.6(8) . . . . ?
C16 C15 C20 C25 -169.1(5) . . . . ?
C17 C18 C21 C23B 71(2) . . . . ?
C19 C18 C21 C23B -111(2) . . . . ?
C17 C18 C21 C23A 123.7(7) . . . . ?
C19 C18 C21 C23A -57.7(8) . . . . ?
C17 C18 C21 C24A -112.8(7) . . . . ?
C19 C18 C21 C24A 65.7(8) . . . . ?
C17 C18 C21 C22B -60.3(15) . . . . ?
C19 C18 C21 C22B 118.3(14) . . . . ?
C17 C18 C21 C22A 4.5(9) . . . . ?
C19 C18 C21 C22A -176.9(7) . . . . ?
C17 C18 C21 C24B -175.9(12) . . . . ?
C19 C18 C21 C24B 2.7(13) . . . . ?
C19 C20 C25 C26 114.5(6) . . . . ?
C15 C20 C25 C26 -66.9(7) . . . . ?
C19 C20 C25 C28 -5.4(8) . . . . ?
C15 C20 C25 C28 173.3(5) . . . . ?
C19 C20 C25 C27 -123.6(6) . . . . ?
C15 C20 C25 C27 55.1(7) . . . . ?
U1 O3 C29 C30 -5.0(10) . . . . ?
U1 O3 C29 C34 175.6(4) . . . . ?
O3 C29 C30 C31 173.0(5) . . . . ?
C34 C29 C30 C31 -7.7(9) . . . . ?
O3 C29 C30 Se2 -6.3(7) . . . . ?
C34 C29 C30 Se2 173.1(4) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
Se2 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 5.2(8) . . . . ?
C30 C31 C32 C35 -174.2(6) . . . . ?
C31 C32 C33 C34 -3.9(9) . . . . ?
C35 C32 C33 C34 175.5(6) . . . . ?
C32 C33 C34 C29 -3.2(9) . . . . ?
C32 C33 C34 C39 172.0(6) . . . . ?
O3 C29 C34 C33 -172.0(5) . . . . ?
C30 C29 C34 C33 8.7(8) . . . . ?
O3 C29 C34 C39 12.8(9) . . . . ?
C30 C29 C34 C39 -166.5(6) . . . . ?
C31 C32 C35 C36 88.4(8) . . . . ?
C33 C32 C35 C36 -91.0(8) . . . . ?
C31 C32 C35 C37 -36.2(10) . . . . ?
C33 C32 C35 C37 144.4(8) . . . . ?
C31 C32 C35 C38 -153.7(6) . . . . ?
C33 C32 C35 C38 27.0(9) . . . . ?
C33 C34 C39 C40 123.9(7) . . . . ?
C29 C34 C39 C40 -61.1(9) . . . . ?
C33 C34 C39 C42 3.2(10) . . . . ?
C29 C34 C39 C42 178.2(7) . . . . ?
C33 C34 C39 C41 -114.8(7) . . . . ?
C29 C34 C39 C41 60.2(8) . . . . ?
U1 O4 C43 C44 17.8(9) . . . . ?
U1 O4 C43 C48 -161.4(4) . . . . ?
O4 C43 C44 C45 -174.7(5) . . . . ?
C48 C43 C44 C45 4.5(9) . . . . ?
O4 C43 C44 Se2 4.9(7) . . . . ?
C48 C43 C44 Se2 -175.9(4) . . . . ?
C43 C44 C45 C46 0.7(9) . . . . ?
Se2 C44 C45 C46 -178.9(4) . . . . ?
C44 C45 C46 C47 -4.4(8) . . . . ?
C44 C45 C46 C49 174.0(5) . . . . ?
C45 C46 C47 C48 3.1(9) . . . . ?
C49 C46 C47 C48 -175.3(6) . . . . ?
C46 C47 C48 C43 2.0(10) . . . . ?
C46 C47 C48 C53 -176.3(6) . . . . ?
O4 C43 C48 C47 173.5(5) . . . . ?
C44 C43 C48 C47 -5.7(8) . . . . ?
O4 C43 C48 C53 -8.2(9) . . . . ?
C44 C43 C48 C53 172.6(6) . . . . ?
C45 C46 C49 C51 22.3(9) . . . . ?
C47 C46 C49 C51 -159.4(7) . . . . ?
C45 C46 C49 C52 144.5(6) . . . . ?
C47 C46 C49 C52 -37.2(9) . . . . ?
C45 C46 C49 C50 -97.9(8) . . . . ?
C47 C46 C49 C50 80.4(8) . . . . ?
C47 C48 C53 C54 1.6(10) . . . . ?
C43 C48 C53 C54 -176.6(6) . . . . ?
C47 C48 C53 C55 121.3(7) . . . . ?
C43 C48 C53 C55 -56.9(8) . . . . ?
C47 C48 C53 C56 -118.3(7) . . . . ?
C43 C48 C53 C56 63.5(8) . . . . ?
C60 O5 C57 C58 1.1(9) . . . . ?
U1 O5 C57 C58 -176.3(6) . . . . ?
O5 C57 C58 C59 -4.3(12) . . . . ?
C57 C58 C59 C60 5.6(13) . . . . ?
C57 O5 C60 C59 2.2(9) . . . . ?
U1 O5 C60 C59 179.8(6) . . . . ?
C58 C59 C60 O5 -4.7(11) . . . . ?
C64 O6 C61 C62 -7.9(8) . . . . ?
U1 O6 C61 C62 168.8(5) . . . . ?
O6 C61 C62 C63 23.2(10) . . . . ?
C61 C62 C63 C64 -29.3(10) . . . . ?
C61 O6 C64 C63 -9.6(8) . . . . ?
U1 O6 C64 C63 173.2(5) . . . . ?
C62 C63 C64 O6 24.2(10) . . . . ?
C70 C65 C66 C67 -0.2(11) . . . . ?
C71 C65 C66 C67 -179.6(8) . . . . ?
C65 C66 C67 C68 0.2(12) . . . . ?
C66 C67 C68 C69 -0.6(12) . . . . ?
C67 C68 C69 C70 1.1(12) . . . . ?
C66 C65 C70 C69 0.7(11) . . . . ?
C71 C65 C70 C69 -179.9(8) . . . . ?
C68 C69 C70 C65 -1.2(12) . . . . ?
C77 C72 C73 C74 -2.9(16) . . . . ?
C78 C72 C73 C74 -178.8(12) . . . . ?
C72 C73 C74 C75 1(2) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C75 C76 C77 -3(2) . . . . ?
C75 C76 C77 C72 1(2) . . . . ?
C73 C72 C77 C76 1.9(17) . . . . ?
C78 C72 C77 C76 177.5(13) . . . . ?
_refine_diff_density_max 0.852
_refine_diff_density_min -0.527
_refine_diff_density_rms 0.072
_shelx_res_file
;
TITL Kathleen in P2(1)
kathleen.res
created by SHELXL-2017/1 at 10:34:54 on 22-Aug-2018
CELL 0.71073 10.6644 20.4833 17.7085 90 104.649 90
ZERR 2 0.0011 0.0021 0.0018 0 0.001 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H O Se U
UNIT 156 224 12 4 2
ISOR 0.005 0.01 C75
ISOR 0.005 0.01 C76
ISOR 0.005 0.01 C78
L.S. 10
PLAN 20
SIZE 0.1 0.1 0.25
TEMP -100
GRID
BOND
CONF
fmap 2
acta
MERG 2
OMIT 0 0 1
OMIT 0 -1 1
REM
REM
REM
WGHT 0.000000
FVAR 0.09757 0.72268 0.70962
U1 5 0.811334 0.094610 0.633453 11.00000 0.02411 0.03065 =
0.01662 0.00223 0.00859 0.00131
SE1 4 0.899963 0.195656 0.514381 11.00000 0.02228 0.02992 =
0.02550 -0.00304 0.00816 -0.00095
SE2 4 0.601365 0.076864 0.730079 11.00000 0.02140 0.03667 =
0.01850 0.00050 0.00429 -0.00099
O1 3 0.924317 0.053405 0.557530 11.00000 0.03549 0.03293 =
0.02286 -0.00064 0.01579 0.00210
O2 3 0.657318 0.151945 0.557364 11.00000 0.02621 0.04786 =
0.02784 0.01536 0.01031 0.00179
O3 3 0.805101 0.174796 0.716293 11.00000 0.03883 0.03652 =
0.02957 -0.00283 0.02377 -0.00221
O4 3 0.840285 0.007068 0.710068 11.00000 0.03073 0.03753 =
0.02022 0.00723 0.01061 0.00356
O5 3 0.655063 0.013265 0.552506 11.00000 0.04263 0.04773 =
0.02535 -0.00264 0.00921 -0.01608
O6 3 1.041798 0.113329 0.708774 11.00000 0.02367 0.06594 =
0.02347 -0.00025 0.00756 -0.00291
C1 1 0.964438 0.062919 0.491898 11.00000 0.02380 0.03611 =
0.01687 -0.00011 0.00677 -0.00084
C2 1 0.952443 0.124653 0.457450 11.00000 0.02090 0.03022 =
0.02502 -0.00414 0.00919 -0.00033
C3 1 0.987254 0.136281 0.387925 11.00000 0.02626 0.03113 =
0.02176 0.00272 0.00268 -0.00439
AFIX 43
H3 2 0.977475 0.178843 0.365900 11.00000 -1.20000
AFIX 0
C4 1 1.035516 0.087013 0.350831 11.00000 0.03189 0.03801 =
0.02228 -0.00448 0.00988 -0.00428
C5 1 1.053259 0.026139 0.387923 11.00000 0.04205 0.02995 =
0.02765 -0.00392 0.01748 -0.00083
AFIX 43
H5 2 1.089870 -0.007889 0.363940 11.00000 -1.20000
AFIX 0
C6 1 1.020924 0.012058 0.457547 11.00000 0.03331 0.03189 =
0.02377 -0.00054 0.01296 -0.00084
C7 1 1.069950 0.096879 0.271712 11.00000 0.05465 0.04721 =
0.02570 -0.00291 0.02323 -0.00265
PART 1
C8A 1 1.218574 0.085094 0.283597 21.00000 0.05183 0.10433 =
0.04728 0.02142 0.03595 0.00864
AFIX 33
H8AA 2 1.267168 0.115121 0.323473 21.00000 -1.50000
H8AB 2 1.239675 0.039968 0.300482 21.00000 -1.50000
H8AC 2 1.242009 0.092808 0.234284 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C8B 1 1.168158 0.149458 0.273893 -21.00000 0.07789 0.06698 =
0.04099 0.00011 0.03806 -0.01616
AFIX 33
H8BA 2 1.145724 0.187773 0.300934 -21.00000 -1.50000
H8BB 2 1.254098 0.133557 0.301716 -21.00000 -1.50000
H8BC 2 1.168989 0.161489 0.220460 -21.00000 -1.50000
AFIX 0
PART 0
PART 1
C9A 1 0.994010 0.052774 0.212391 21.00000 0.07395 0.05904 =
0.03504 -0.00553 0.02261 -0.01054
AFIX 33
H9AA 2 1.017151 0.059752 0.162853 21.00000 -1.50000
H9AB 2 1.012607 0.007449 0.229242 21.00000 -1.50000
H9AC 2 0.901459 0.061613 0.205388 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C9B 1 1.089961 0.034180 0.231984 -21.00000 0.11590 0.03944 =
0.01984 0.00611 0.03993 0.01671
AFIX 33
H9BA 2 1.020454 0.003442 0.233984 -21.00000 -1.50000
H9BB 2 1.088675 0.043105 0.177424 -21.00000 -1.50000
H9BC 2 1.173784 0.015173 0.258680 -21.00000 -1.50000
AFIX 0
PART 0
PART 1
C10A 1 1.045949 0.168463 0.243096 21.00000 0.09499 0.05836 =
0.03332 0.01157 0.03812 0.00622
AFIX 33
H10A 2 1.096752 0.197984 0.282779 21.00000 -1.50000
H10B 2 1.072306 0.173817 0.194305 21.00000 -1.50000
H10C 2 0.953627 0.178810 0.234129 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C10B 1 0.930685 0.121671 0.206858 -21.00000 0.07502 0.09824 =
0.00987 -0.00056 0.00920 -0.00634
AFIX 33
H10D 2 0.863317 0.088487 0.203568 -21.00000 -1.50000
H10E 2 0.901709 0.163053 0.224499 -21.00000 -1.50000
H10F 2 0.947160 0.127692 0.155312 -21.00000 -1.50000
AFIX 0
PART 0
C11 1 1.046633 -0.055197 0.496552 11.00000 0.05751 0.03286 =
0.03452 0.00211 0.02699 0.00876
C12 1 0.921358 -0.087704 0.503717 11.00000 0.07487 0.03399 =
0.04656 0.00326 0.03081 -0.00217
AFIX 137
H12A 2 0.862520 -0.092713 0.451701 11.00000 -1.50000
H12B 2 0.880025 -0.060522 0.536076 11.00000 -1.50000
H12C 2 0.941101 -0.130745 0.527976 11.00000 -1.50000
AFIX 0
C13 1 1.140679 -0.047414 0.578456 11.00000 0.06259 0.04785 =
0.03867 0.01067 0.01966 0.01755
AFIX 137
H13A 2 1.156733 -0.090217 0.603788 11.00000 -1.50000
H13B 2 1.102042 -0.018226 0.610202 11.00000 -1.50000
H13C 2 1.222763 -0.028873 0.573199 11.00000 -1.50000
AFIX 0
C14 1 1.110831 -0.102395 0.450451 11.00000 0.08606 0.03530 =
0.05207 -0.00008 0.04338 0.00815
AFIX 137
H14A 2 1.054402 -0.108238 0.397857 11.00000 -1.50000
H14B 2 1.124813 -0.144660 0.477203 11.00000 -1.50000
H14C 2 1.194297 -0.084445 0.446837 11.00000 -1.50000
AFIX 0
C15 1 0.626360 0.190922 0.495398 11.00000 0.02640 0.03230 =
0.01948 0.00168 0.00571 -0.00068
C16 1 0.723127 0.211010 0.458826 11.00000 0.02005 0.03065 =
0.02318 0.00167 0.00623 0.00067
C17 1 0.693061 0.244887 0.389819 11.00000 0.02673 0.03095 =
0.02479 0.00337 0.01223 -0.00045
AFIX 43
H17 2 0.760513 0.257805 0.366773 11.00000 -1.20000
AFIX 0
C18 1 0.566051 0.260557 0.353214 11.00000 0.03845 0.02878 =
0.01921 -0.00114 0.00646 0.00256
C19 1 0.471826 0.246064 0.392949 11.00000 0.02222 0.03449 =
0.02101 0.00343 -0.00114 0.00145
AFIX 43
H19 2 0.385079 0.259057 0.369860 11.00000 -1.20000
AFIX 0
C20 1 0.497365 0.213754 0.464286 11.00000 0.02156 0.03566 =
0.02294 0.00069 0.00470 -0.00400
C21 1 0.528896 0.294158 0.272565 11.00000 0.03920 0.03787 =
0.02037 0.00572 0.00783 0.00178
PART 1
C22A 1 0.650392 0.301495 0.238714 31.00000 0.05671 0.06989 =
0.02040 0.01589 0.02216 0.01138
AFIX 137
H22A 2 0.689603 0.258518 0.236352 31.00000 -1.50000
H22B 2 0.713716 0.330409 0.272499 31.00000 -1.50000
H22C 2 0.623871 0.320148 0.186112 31.00000 -1.50000
AFIX 0
PART 0
PART 2
C22B 1 0.594375 0.360675 0.273053 -31.00000 0.04558 0.07743 =
0.07813 0.04664 0.00646 -0.00315
AFIX 137
H22D 2 0.688586 0.355434 0.290973 -31.00000 -1.50000
H22E 2 0.564500 0.390290 0.308329 -31.00000 -1.50000
H22F 2 0.571978 0.378906 0.220168 -31.00000 -1.50000
AFIX 0
PART 0
PART 1
C23A 1 0.430898 0.254516 0.216470 31.00000 0.06268 0.05790 =
0.01728 0.00314 -0.00046 -0.00410
AFIX 137
H23A 2 0.408700 0.276181 0.165473 31.00000 -1.50000
H23B 2 0.352836 0.250111 0.235694 31.00000 -1.50000
H23C 2 0.466604 0.211141 0.211292 31.00000 -1.50000
AFIX 0
PART 0
PART 2
C23B 1 0.543556 0.248875 0.211910 -31.00000 0.15342 0.13749 =
0.04890 0.03316 0.07015 0.08036
AFIX 137
H23D 2 0.512653 0.205568 0.222343 -31.00000 -1.50000
H23E 2 0.635161 0.246175 0.211574 -31.00000 -1.50000
H23F 2 0.492712 0.264427 0.161023 -31.00000 -1.50000
AFIX 0
PART 0
PART 1
C24A 1 0.480866 0.361656 0.280733 31.00000 0.05696 0.04135 =
0.03357 0.00743 0.00751 0.00862
AFIX 137
H24A 2 0.448778 0.381147 0.228891 31.00000 -1.50000
H24B 2 0.551892 0.388276 0.311599 31.00000 -1.50000
H24C 2 0.410425 0.359818 0.307067 31.00000 -1.50000
AFIX 0
PART 0
PART 2
C24B 1 0.369036 0.312028 0.245885 -31.00000 0.04429 0.08056 =
0.03389 0.03546 0.01200 0.02406
AFIX 137
H24D 2 0.348439 0.334274 0.195246 -31.00000 -1.50000
H24E 2 0.347344 0.340577 0.285153 -31.00000 -1.50000
H24F 2 0.318628 0.271596 0.241785 -31.00000 -1.50000
AFIX 0
PART 0
C25 1 0.393862 0.203368 0.510448 11.00000 0.02289 0.04546 =
0.03288 0.00416 0.00963 0.00107
C26 1 0.363005 0.130315 0.515287 11.00000 0.03873 0.05757 =
0.04631 0.01571 0.01869 -0.00292
AFIX 137
H26A 2 0.333702 0.112333 0.462467 11.00000 -1.50000
H26B 2 0.294561 0.124942 0.542727 11.00000 -1.50000
H26C 2 0.441105 0.107158 0.543748 11.00000 -1.50000
AFIX 0
C27 1 0.443298 0.232530 0.592963 11.00000 0.03167 0.06107 =
0.03513 0.00098 0.01476 0.00287
AFIX 137
H27A 2 0.522892 0.210033 0.620409 11.00000 -1.50000
H27B 2 0.377093 0.226950 0.622033 11.00000 -1.50000
H27C 2 0.461312 0.279131 0.588859 11.00000 -1.50000
AFIX 0
C28 1 0.266769 0.238843 0.470731 11.00000 0.02444 0.06379 =
0.04546 0.00811 0.01022 0.00283
AFIX 137
H28A 2 0.284390 0.285377 0.465664 11.00000 -1.50000
H28B 2 0.204292 0.233583 0.502453 11.00000 -1.50000
H28C 2 0.230850 0.220118 0.418834 11.00000 -1.50000
AFIX 0
C29 1 0.752953 0.192364 0.774273 11.00000 0.03219 0.02712 =
0.02957 0.00026 0.01629 0.00035
C30 1 0.660649 0.151773 0.794698 11.00000 0.02431 0.03156 =
0.01803 0.00493 0.00394 0.00994
C31 1 0.613123 0.163806 0.859792 11.00000 0.02086 0.03906 =
0.02195 0.00181 0.00711 0.00316
AFIX 43
H31 2 0.551200 0.135138 0.872192 11.00000 -1.20000
AFIX 0
C32 1 0.656132 0.217327 0.906057 11.00000 0.03009 0.04202 =
0.02652 -0.00180 0.01050 0.00299
C33 1 0.738476 0.260716 0.881905 11.00000 0.03911 0.02853 =
0.03432 -0.00625 0.01323 0.00452
AFIX 43
H33 2 0.763846 0.299114 0.911975 11.00000 -1.20000
AFIX 0
C34 1 0.786059 0.251341 0.816320 11.00000 0.03628 0.03112 =
0.03367 0.00141 0.01539 0.00129
C35 1 0.615720 0.228973 0.983306 11.00000 0.05071 0.05188 =
0.02933 -0.00788 0.01998 -0.00559
C36 1 0.711336 0.194660 1.047842 11.00000 0.15086 0.13039 =
0.05080 0.03601 0.06170 0.08112
AFIX 137
H36A 2 0.703811 0.211489 1.098314 11.00000 -1.50000
H36B 2 0.799346 0.202388 1.042453 11.00000 -1.50000
H36C 2 0.693313 0.147685 1.044920 11.00000 -1.50000
AFIX 0
C37 1 0.478542 0.207765 0.976068 11.00000 0.09781 0.18798 =
0.10948 -0.10641 0.08538 -0.08823
AFIX 137
H37A 2 0.474225 0.159972 0.975817 11.00000 -1.50000
H37B 2 0.422823 0.224751 0.927300 11.00000 -1.50000
H37C 2 0.448963 0.224718 1.020360 11.00000 -1.50000
AFIX 0
C38 1 0.619308 0.300982 1.004231 11.00000 0.08069 0.08516 =
0.06223 -0.03167 0.04296 -0.01366
AFIX 137
H38A 2 0.565714 0.325634 0.960370 11.00000 -1.50000
H38B 2 0.708858 0.316789 1.015432 11.00000 -1.50000
H38C 2 0.585666 0.306982 1.050393 11.00000 -1.50000
AFIX 0
C39 1 0.862053 0.304965 0.786958 11.00000 0.06954 0.03958 =
0.05918 -0.00969 0.03985 -0.01476
C40 1 0.994605 0.281911 0.781522 11.00000 0.07369 0.05043 =
0.09651 -0.02271 0.05663 -0.03227
AFIX 137
H40A 2 1.043016 0.318826 0.767828 11.00000 -1.50000
H40B 2 0.984490 0.248097 0.741277 11.00000 -1.50000
H40C 2 1.041976 0.263911 0.831949 11.00000 -1.50000
AFIX 0
C41 1 0.779072 0.326151 0.705620 11.00000 0.12053 0.04868 =
0.05804 0.01177 0.04860 -0.00867
AFIX 137
H41A 2 0.691680 0.337678 0.709403 11.00000 -1.50000
H41B 2 0.773856 0.290087 0.668587 11.00000 -1.50000
H41C 2 0.819202 0.364086 0.687431 11.00000 -1.50000
AFIX 0
C42 1 0.882354 0.364602 0.840793 11.00000 0.10579 0.03615 =
0.08416 -0.01759 0.04984 -0.02465
AFIX 137
H42A 2 0.929400 0.398360 0.819913 11.00000 -1.50000
H42B 2 0.932659 0.351893 0.893034 11.00000 -1.50000
H42C 2 0.797998 0.381732 0.843894 11.00000 -1.50000
AFIX 0
C43 1 0.806601 -0.016435 0.773370 11.00000 0.02847 0.02855 =
0.01628 -0.00248 0.00503 -0.00157
C44 1 0.702357 0.011016 0.795341 11.00000 0.03064 0.02801 =
0.01838 0.00003 0.00438 -0.00613
C45 1 0.667482 -0.006890 0.863888 11.00000 0.03128 0.03805 =
0.02185 -0.00375 0.01022 -0.01108
AFIX 43
H45 2 0.594688 0.012901 0.876360 11.00000 -1.20000
AFIX 0
C46 1 0.739188 -0.053375 0.913268 11.00000 0.04369 0.02927 =
0.02470 -0.00195 0.01088 -0.00817
C47 1 0.839197 -0.083588 0.888213 11.00000 0.05065 0.03022 =
0.02593 0.00950 0.00814 0.00388
AFIX 43
H47 2 0.886541 -0.117152 0.920118 11.00000 -1.20000
AFIX 0
C48 1 0.874205 -0.067963 0.819910 11.00000 0.04093 0.03139 =
0.02497 0.00205 0.00901 0.00036
C49 1 0.712723 -0.069566 0.992368 11.00000 0.06051 0.03601 =
0.02973 0.00481 0.01667 -0.01116
C50 1 0.810785 -0.031061 1.055855 11.00000 0.13710 0.08330 =
0.02923 -0.01152 0.03866 -0.05033
AFIX 137
H50A 2 0.898333 -0.037390 1.049012 11.00000 -1.50000
H50B 2 0.807384 -0.046839 1.107544 11.00000 -1.50000
H50C 2 0.788868 0.015479 1.051296 11.00000 -1.50000
AFIX 0
C51 1 0.575598 -0.050985 0.994751 11.00000 0.10988 0.11303 =
0.06058 0.04090 0.06814 0.03720
AFIX 137
H51A 2 0.564535 -0.003633 0.988479 11.00000 -1.50000
H51B 2 0.560727 -0.064180 1.044971 11.00000 -1.50000
H51C 2 0.513235 -0.073179 0.952339 11.00000 -1.50000
AFIX 0
C52 1 0.733025 -0.141766 1.013160 11.00000 0.08595 0.05706 =
0.04800 0.01925 0.03681 0.00544
AFIX 137
H52A 2 0.674259 -0.168101 0.973188 11.00000 -1.50000
H52B 2 0.714947 -0.149702 1.063954 11.00000 -1.50000
H52C 2 0.822906 -0.153856 1.015688 11.00000 -1.50000
AFIX 0
C53 1 0.981229 -0.107031 0.794313 11.00000 0.05941 0.03896 =
0.04080 0.01144 0.02301 0.01859
C54 1 1.034839 -0.162566 0.850769 11.00000 0.08877 0.05616 =
0.04647 0.01744 0.02564 0.03799
AFIX 137
H54A 2 0.964110 -0.192019 0.854269 11.00000 -1.50000
H54B 2 1.074851 -0.144510 0.902501 11.00000 -1.50000
H54C 2 1.099963 -0.186814 0.831771 11.00000 -1.50000
AFIX 0
C55 1 0.924754 -0.136782 0.713704 11.00000 0.08945 0.04687 =
0.04515 0.00475 0.03317 0.02421
AFIX 137
H55A 2 0.992522 -0.161062 0.697289 11.00000 -1.50000
H55B 2 0.891746 -0.101889 0.676062 11.00000 -1.50000
H55C 2 0.853789 -0.166468 0.716085 11.00000 -1.50000
AFIX 0
C56 1 1.095024 -0.061852 0.790984 11.00000 0.05197 0.06235 =
0.04934 0.01388 0.02406 0.02446
AFIX 137
H56A 2 1.130916 -0.042511 0.842546 11.00000 -1.50000
H56B 2 1.064207 -0.027089 0.752774 11.00000 -1.50000
H56C 2 1.162408 -0.087189 0.775512 11.00000 -1.50000
AFIX 0
C57 1 0.596415 -0.043735 0.578557 11.00000 0.07278 0.05787 =
0.03811 -0.00021 0.01332 -0.03597
AFIX 23
H57A 2 0.664284 -0.073297 0.608705 11.00000 -1.20000
H57B 2 0.539630 -0.030415 0.612258 11.00000 -1.20000
AFIX 0
C58 1 0.521139 -0.076385 0.508869 11.00000 0.10691 0.06636 =
0.05629 -0.00161 0.00036 -0.04442
AFIX 23
H58A 2 0.557649 -0.120325 0.504960 11.00000 -1.20000
H58B 2 0.430559 -0.081748 0.512440 11.00000 -1.20000
AFIX 0
C59 1 0.523034 -0.039563 0.441384 11.00000 0.12615 0.10412 =
0.04331 -0.00379 0.00447 -0.06674
AFIX 23
H59A 2 0.435129 -0.023149 0.416091 11.00000 -1.20000
H59B 2 0.553318 -0.066904 0.403407 11.00000 -1.20000
AFIX 0
C60 1 0.614604 0.016486 0.468130 11.00000 0.05687 0.05684 =
0.02212 -0.00085 0.00930 -0.01189
AFIX 23
H60A 2 0.690589 0.012783 0.445834 11.00000 -1.20000
H60B 2 0.570581 0.058502 0.451150 11.00000 -1.20000
AFIX 0
C61 1 1.156750 0.129739 0.682827 11.00000 0.02678 0.07180 =
0.04144 -0.00072 0.01798 -0.00277
AFIX 23
H61A 2 1.139151 0.166934 0.645952 11.00000 -1.20000
H61B 2 1.185328 0.091946 0.656566 11.00000 -1.20000
AFIX 0
C62 1 1.257718 0.147544 0.755051 11.00000 0.02885 0.14856 =
0.06567 0.01462 0.00539 -0.01738
AFIX 23
H62A 2 1.344032 0.131889 0.751813 11.00000 -1.20000
H62B 2 1.261545 0.195488 0.762336 11.00000 -1.20000
AFIX 0
C63 1 1.219687 0.116225 0.818569 11.00000 0.03829 0.15469 =
0.04713 0.01202 -0.00407 -0.02343
AFIX 23
H63A 2 1.248041 0.142330 0.866941 11.00000 -1.20000
H63B 2 1.258738 0.072189 0.828159 11.00000 -1.20000
AFIX 0
C64 1 1.074546 0.111627 0.794101 11.00000 0.03681 0.07295 =
0.02114 -0.00105 0.00093 -0.00540
AFIX 23
H64A 2 1.044444 0.070430 0.812906 11.00000 -1.20000
H64B 2 1.034482 0.148831 0.814990 11.00000 -1.20000
AFIX 0
C65 1 1.162292 0.060487 1.017046 11.00000 0.06341 0.08029 =
0.03864 0.02151 0.02083 -0.00053
C66 1 1.034082 0.070755 0.974186 11.00000 0.04677 0.09286 =
0.03525 0.00420 0.01356 -0.01454
AFIX 43
H66 2 0.983554 0.034901 0.949422 11.00000 -1.20000
AFIX 0
C67 1 0.981477 0.131509 0.967757 11.00000 0.05287 0.08211 =
0.03906 -0.00314 0.01610 -0.00672
AFIX 43
H67 2 0.894313 0.137300 0.938548 11.00000 -1.20000
AFIX 0
C68 1 1.051621 0.185339 1.002701 11.00000 0.07492 0.06986 =
0.05452 -0.01083 0.02222 -0.00978
AFIX 43
H68 2 1.014264 0.227728 0.997470 11.00000 -1.20000
AFIX 0
C69 1 1.175547 0.175332 1.044648 11.00000 0.07460 0.10210 =
0.04732 -0.00585 0.01944 -0.04396
AFIX 43
H69 2 1.224878 0.211387 1.069841 11.00000 -1.20000
AFIX 0
C70 1 1.232407 0.113555 1.051761 11.00000 0.04056 0.07999 =
0.04062 0.01291 0.00327 -0.01518
AFIX 43
H70 2 1.319848 0.108181 1.080691 11.00000 -1.20000
AFIX 0
C71 1 1.220814 -0.004706 1.024120 11.00000 0.12422 0.09557 =
0.07162 0.03241 0.01180 0.01617
AFIX 33
H71A 2 1.157057 -0.036344 0.995877 11.00000 -1.50000
H71B 2 1.296139 -0.004346 1.001883 11.00000 -1.50000
H71C 2 1.248370 -0.017013 1.079328 11.00000 -1.50000
AFIX 0
SAME 0.02 0.04 C65 > C71
C72 1 0.611898 0.002101 0.256105 11.00000 0.14746 0.11646 =
0.05831 0.02305 0.04748 -0.00113
C73 1 0.501283 -0.033789 0.220691 11.00000 0.07705 0.19964 =
0.04438 -0.01957 -0.00635 -0.04931
AFIX 43
H73 2 0.419030 -0.013551 0.202394 11.00000 -1.20000
AFIX 0
C74 1 0.517441 -0.099533 0.213707 11.00000 0.14480 0.24154 =
0.06434 -0.05008 0.05551 -0.11192
AFIX 43
H74 2 0.444095 -0.124936 0.188816 11.00000 -1.20000
AFIX 0
C75 1 0.636235 -0.131350 0.241271 11.00000 0.14475 0.15288 =
0.11152 0.00389 0.05337 -0.00805
AFIX 43
H75 2 0.647278 -0.176926 0.235375 11.00000 -1.20000
AFIX 0
C76 1 0.730615 -0.092619 0.275874 11.00000 0.15178 0.16929 =
0.13671 0.00174 0.05294 0.02049
AFIX 43
H76 2 0.812496 -0.112297 0.297504 11.00000 -1.20000
AFIX 0
C77 1 0.723131 -0.028848 0.283657 11.00000 0.04492 0.21155 =
0.04152 0.00953 0.00892 -0.02771
AFIX 43
H77 2 0.798128 -0.004886 0.309237 11.00000 -1.20000
AFIX 0
C78 1 0.596309 0.070371 0.265229 11.00000 0.23972 0.17171 =
0.12722 0.02002 0.06055 0.00248
AFIX 33
H78A 2 0.506587 0.082791 0.240457 11.00000 -1.50000
H78B 2 0.616511 0.081137 0.320927 11.00000 -1.50000
H78C 2 0.655090 0.094225 0.240591 11.00000 -1.50000
AFIX 0
HKLF 4
REM Kathleen in P2(1)
REM R1 = 0.0298 for 15009 Fo > 4sig(Fo) and 0.0376 for all 16903 data
REM 864 parameters refined using 34 restraints
END
WGHT 0.0000 0.0000
REM Highest difference peak 0.852, deepest hole -0.527, 1-sigma level 0.072
Q1 1 0.8777 0.1232 0.6667 11.00000 0.05 0.73
Q2 1 0.8757 0.0668 0.6645 11.00000 0.05 0.67
Q3 1 0.7367 0.1223 0.6122 11.00000 0.05 0.66
Q4 1 0.7404 0.0664 0.6091 11.00000 0.05 0.62
Q5 1 0.8440 0.0946 0.5912 11.00000 0.05 0.52
Q6 1 0.7827 0.0942 0.6766 11.00000 0.05 0.48
Q7 1 0.6965 0.0257 0.2959 11.00000 0.05 0.40
Q8 1 0.9518 0.2280 0.5377 11.00000 0.05 0.39
Q9 1 0.6797 0.2622 1.0246 11.00000 0.05 0.39
Q10 1 0.6419 0.1100 0.7706 11.00000 0.05 0.38
Q11 1 0.6149 0.1509 1.0269 11.00000 0.05 0.36
Q12 1 0.8404 0.1608 0.4881 11.00000 0.05 0.36
Q13 1 0.5365 -0.0930 0.9635 11.00000 0.05 0.35
Q14 1 1.2540 0.0953 0.7440 11.00000 0.05 0.35
Q15 1 0.7015 0.1654 0.3043 11.00000 0.05 0.34
Q16 1 0.6179 -0.0767 0.2466 11.00000 0.05 0.34
Q17 1 0.5800 0.1515 1.0121 11.00000 0.05 0.34
Q18 1 0.6596 0.1860 0.4623 11.00000 0.05 0.33
Q19 1 0.5389 0.0439 0.7150 11.00000 0.05 0.33
Q20 1 0.8782 0.1988 0.5635 11.00000 0.05 0.32
;
_shelx_res_checksum 63021
#######################################################################
#
# 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_s2_b
_database_code_depnum_ccdc_archive 'CCDC 1851819'
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT215_s2_b
;
PROBLEM: Disordered C40B has ADP max/min Ratio ..... 6.7 Note
RESPONSE: Generated for carbon atoms in certain tert-butyl groups. These are likely disordered, but multiple conformations could not be modeled due to a lack of information from the difference map and overall low data to parameter ratio.
;
_vrf_PLAT971_s2_b
;
PROBLEM: Check Calcd Resid. Dens. 0.23A From Np2 5.51 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT973_s2_b
;
PROBLEM: Check Calcd Positive Resid. Density on Np1 5.13 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT971_s2_b_2
;
PROBLEM: Check Calcd Resid. Dens. 1.02A From Np1 3.37 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT972_s2_b
;
PROBLEM: Check Calcd Resid. Dens. 0.80A From Np2 -3.44 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT975_s2_b
;
PROBLEM: Check Calcd Resid. Dens. 0.76A From O1B 1.91 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
# Added during the CSD deposition process: Tuesday 26 June 2018 07:30 PM
# end Validation Reply Form
_audit_creation_date 2018-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C64 H96 Np O6 Se2, 2(C7 H8)'
_chemical_formula_sum 'C78 H112 Np O6 Se2'
_chemical_formula_weight 1540.59
_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'
Np Np -11.4937 4.1493 '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'
Se Se -0.0929 2.2259 '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 4
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_name_Hall 'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 17.5780(12)
_cell_length_b 20.5093(15)
_cell_length_c 21.1111(15)
_cell_angle_alpha 90
_cell_angle_beta 104.9910(10)
_cell_angle_gamma 90
_cell_volume 7351.8(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9761
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 26.42
_cell_measurement_theta_min 2.23
_shelx_estimated_absorpt_T_max 0.836
_shelx_estimated_absorpt_T_min 0.379
_exptl_absorpt_coefficient_mu 2.453
_exptl_absorpt_correction_T_max 0.5624
_exptl_absorpt_correction_T_min 0.4773
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Bruker AXScale'
_exptl_absorpt_special_details ?
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.392
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 3156
_exptl_crystal_size_max 0.49
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.076
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0907
_diffrn_reflns_av_unetI/netI 0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 121346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.418
_diffrn_reflns_theta_min 0.998
_diffrn_ambient_temperature 296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.943
_reflns_Friedel_fraction_full 0.998
_reflns_Friedel_fraction_max 0.995
_reflns_number_gt 21344
_reflns_number_total 29482
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement ?
_computing_data_collection ?
_computing_data_reduction ?
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 4.403
_refine_diff_density_min -3.078
_refine_diff_density_rms 0.194
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.473(16)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.145
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1422
_refine_ls_number_reflns 29482
_refine_ls_number_restraints 1636
_refine_ls_R_factor_all 0.1101
_refine_ls_R_factor_gt 0.0722
_refine_ls_restrained_S_all 1.118
_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^)+(0.0173P)^2^+43.2237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1089
_refine_ls_wR_factor_ref 0.1193
_refine_special_details
;
Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.527(16)
0.473(16)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O5B)
Uanis(O5B) = Uanis(O6A)
Uanis(O3B) = Uanis(O3A)
Uanis(O4B) = Uanis(O4A)
Uanis(C67B) = Uanis(C60A)
Uanis(C57A) = Uanis(C60B)
Uanis(C58A) = Uanis(C59B)
Uanis(C59A) = Uanis(C58B)
Uanis(C29B) = Uanis(C29A)
Uanis(C34B) = Uanis(C30A)
Uanis(C33B) = Uanis(C31A)
Uanis(C32B) = Uanis(C32A)
Uanis(C33A) = Uanis(C31B)
Uanis(C30B) = Uanis(C34A)
Uanis(C43A) = Uanis(C43B)
Uanis(C48A) = Uanis(C48B)
Uanis(C47A) = Uanis(C47B)
Uanis(C46B) = Uanis(C46A)
Uanis(C45B) = Uanis(C45A)
Uanis(C44B) = Uanis(C44A)
Uanis(O5A) = Uanis(O6B)
Uanis(O1B) = Uanis(O2A)
Uanis(O1A) = Uanis(O2B)
Uanis(C61B) = Uanis(C61A)
Uanis(C62A) = Uanis(C62B)
Uanis(C63B) = Uanis(C63A)
Uanis(C64B) = Uanis(C64A)
Uanis(C1B) = Uanis(C15A)
Uanis(C20A) = Uanis(C6B)
Uanis(C2B) = Uanis(C16A)
Uanis(C17A) = Uanis(C3B)
Uanis(C4B) = Uanis(C18A)
Uanis(C19A) = Uanis(C5B)
Uanis(C1A) = Uanis(C15B)
Uanis(C2A) = Uanis(C16B)
Uanis(C3A) = Uanis(C17B)
Uanis(C18B) = Uanis(C4A)
Uanis(C19B) = Uanis(C5A)
Uanis(C20B) = Uanis(C6A)
Uanis(C15B) = Uanis(C1A)
4. Rigid body (RIGU) restrains
All non-hydrogen atoms
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
Fixed Sof: C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C41B(0.5) H41A(0.5)
H41B(0.5) H41C(0.5) C40B(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40'(0.5)
H40D(0.5) H40E(0.5) H40F(0.5) C42'(0.5) H42D(0.5) H42E(0.5) H42F(0.5)
C41'(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
6.a Secondary CH2 refined with riding coordinates:
C57A(H57C,H57D), C64A(H64C,H64D), C63A(H63C,H63D), C57B(H57A,H57B), C64B(H64A,
H64B), C61A(H61C,H61D), C63B(H63A,H63B), C60B(H60A,H60B), C60A(H60C,H60D),
C61B(H61A,H61B), C58A(H58C,H58D), C59B(H59A,H59B), C59A(H59C,H59D), C58B(H58A,
H58B), C62B(H62A,H62B), C62A(H62C,H62D)
6.b Aromatic/amide H refined with riding coordinates:
C17A(H17A), C31A(H31A), C33B(H33B), C31B(H31B), C3B(H3B), C5A(H5A),
C19A(H19A), C45B(H45B), C47A(H47A), C45A(H45A), C74B(H74B), C3A(H3A),
C76B(H76B), C5B(H5B), C73A(H73A), C47B(H47B), C19B(H19B), C17B(H17B),
C77B(H77B), C77A(H77A), C33A(H33A), C70B(H70B), C66A(H66A), C73B(H73B),
C74A(H74A), C75A(H75A), C66B(H66B), C75B(H75B), C67A(H67A), C76A(H76A),
C68A(H68A), C69B(H69B), C70A(H70A), C68B(H68B), C69A(H69A), C67B(H67B)
6.c Idealised Me refined as rotating group:
C14A(H14D,H14E,H14F), C22A(H22D,H22E,H22F), C54A(H54D,H54E,H54F), C36A(H36D,
H36E,H36F), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C13A(H13D,H13E,H13F),
C54B(H54A,H54B,H54C), C37A(H37D,H37E,H37F), C27A(H27D,H27E,H27F), C51A(H51D,
H51E,H51F), C26A(H26D,H26E,H26F), C28B(H28A,H28B,H28C), C24A(H24D,H24E,H24F),
C12B(H12A,H12B,H12C), C56B(H56A,H56B,H56C), C52B(H52A,H52B,H52C), C24B(H24A,
H24B,H24C), C26B(H26A,H26B,H26C), C10B(H10A,H10B,H10C), C55A(H55D,H55E,H55F),
C38A(H38D,H38E,H38F), C23A(H23D,H23E,H23F), C13B(H13A,H13B,H13C), C78A(H78D,
H78E,H78F), C12A(H12D,H12E,H12F), C8B(H8BA,H8BB,H8BC), C56A(H56D,H56E,H56F),
C52A(H52D,H52E,H52F), C50A(H50D,H50E,H50F), C51B(H51A,H51B,H51C), C71B(H71D,
H71E,H71F), C28A(H28D,H28E,H28F), C42A(H42G,H42H,H42I), C55B(H55A,H55B,H55C),
C78B(H78A,H78B,H78C), C38B(H38A,H38B,H38C), C23B(H23A,H23B,H23C), C22B(H22A,
H22B,H22C), C8A(H8AA,H8AB,H8AC), C27B(H27A,H27B,H27C), C14B(H14A,H14B,H14C),
C37B(H37A,H37B,H37C), C50B(H50A,H50B,H50C), C10A(H10D,H10E,H10F), C36B(H36A,
H36B,H36C), C40A(H40G,H40H,H40I), C41A(H41G,H41H,H41I), C42B(H42A,H42B,H42C),
C41B(H41A,H41B,H41C), C40B(H40A,H40B,H40C), C71A(H71A,H71B,H71C), C40'(H40D,
H40E,H40F), C42'(H42D,H42E,H42F), C41'(H41D,H41E,H41F)
;
_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
Np1 Np 0.63875(3) 0.26613(2) 0.15773(3) 0.0174(2) Uani 1 1 d . U . . .
Np2 Np 0.36415(3) 0.75399(2) 0.33840(3) 0.0154(2) Uani 1 1 d . U . . .
Se1A Se 0.73184(8) 0.27599(8) 0.05023(7) 0.0161(4) Uani 1 1 d . U . . .
Se2A Se 0.52561(8) 0.16476(8) 0.20691(7) 0.0193(4) Uani 1 1 d . U . . .
Se2B Se 0.48635(8) 0.65687(7) 0.29508(7) 0.0172(3) Uani 1 1 d . U . . .
Se1B Se 0.27298(8) 0.76710(8) 0.44619(7) 0.0176(4) Uani 1 1 d . U . . .
O4A O 0.5639(6) 0.2038(5) 0.0807(5) 0.0217(15) Uani 1 1 d . U . . .
O2A O 0.7140(6) 0.3547(5) 0.1657(5) 0.0191(16) Uani 1 1 d . U . . .
O1B O 0.2859(6) 0.8408(5) 0.3264(5) 0.0191(16) Uani 1 1 d . U . . .
O4B O 0.4416(6) 0.6981(5) 0.4185(5) 0.0217(15) Uani 1 1 d . U . . .
C32A C 0.3573(8) 0.2715(8) 0.2718(7) 0.0180(18) Uani 1 1 d . U . . .
O3B O 0.4370(5) 0.7969(5) 0.2808(5) 0.0219(14) Uani 1 1 d . U . . .
O3A O 0.5636(5) 0.3075(5) 0.2143(5) 0.0219(14) Uani 1 1 d . U . . .
C15A C 0.7763(8) 0.3771(7) 0.1460(7) 0.0159(19) Uani 1 1 d . U . . .
C17A C 0.8638(8) 0.3643(8) 0.0739(7) 0.019(2) Uani 1 1 d . U . . .
H17A H 0.875127 0.343193 0.038413 0.023 Uiso 1 1 calc R . . . .
C31A C 0.3968(8) 0.2214(8) 0.2505(7) 0.020(2) Uani 1 1 d . U . . .
H31A H 0.377409 0.179034 0.248216 0.024 Uiso 1 1 calc R . . . .
C2A C 0.8003(8) 0.2044(8) 0.0862(7) 0.020(2) Uani 1 1 d . U . . .
O5B O 0.4438(6) 0.8356(5) 0.4168(6) 0.0249(16) Uani 1 1 d . U . . .
C4A C 0.9169(8) 0.1431(7) 0.0915(8) 0.022(2) Uani 1 1 d . U . . .
C33B C 0.6145(8) 0.7185(8) 0.2517(7) 0.020(2) Uani 1 1 d . U . . .
H33B H 0.637509 0.677313 0.256427 0.024 Uiso 1 1 calc R . . . .
C31B C 0.6095(8) 0.8288(7) 0.2185(8) 0.0216(19) Uani 1 1 d . U . . .
H31B H 0.631751 0.862657 0.200026 0.026 Uiso 1 1 calc R . . . .
C3B C 0.1377(8) 0.8511(8) 0.4202(8) 0.019(2) Uani 1 1 d . U . . .
H3B H 0.127435 0.830956 0.456605 0.023 Uiso 1 1 calc R . . . .
C30A C 0.4667(8) 0.2348(7) 0.2321(7) 0.0182(19) Uani 1 1 d . U . . .
O6A O 0.5553(6) 0.3420(5) 0.0769(5) 0.0249(16) Uani 1 1 d . U . . .
C5A C 0.8948(9) 0.1018(8) 0.1349(8) 0.023(2) Uani 1 1 d . U . . .
H5A H 0.926748 0.066008 0.150248 0.028 Uiso 1 1 calc R . . . .
O5A O 0.7159(5) 0.2545(6) 0.2740(4) 0.029(2) Uani 1 1 d . U . . .
C19A C 0.8877(8) 0.4465(7) 0.1542(8) 0.022(2) Uani 1 1 d . U . . .
H19A H 0.918165 0.481606 0.174019 0.027 Uiso 1 1 calc R . . . .
C45B C 0.6135(8) 0.6074(7) 0.4011(7) 0.0188(19) Uani 1 1 d . U . . .
H45B H 0.637518 0.596628 0.368064 0.023 Uiso 1 1 calc R . . . .
C32B C 0.6493(7) 0.7692(7) 0.2285(7) 0.0180(18) Uani 1 1 d . U . . .
C44A C 0.4673(8) 0.1468(7) 0.1180(7) 0.0175(18) Uani 1 1 d . U . . .
C47A C 0.3954(8) 0.1090(7) -0.0067(7) 0.0182(19) Uani 1 1 d . U . . .
H47A H 0.371115 0.095431 -0.049146 0.022 Uiso 1 1 calc R . . . .
C34B C 0.5419(8) 0.7294(7) 0.2688(7) 0.0182(19) Uani 1 1 d . U . . .
C45A C 0.3963(8) 0.1128(7) 0.1059(7) 0.0188(19) Uani 1 1 d . U . . .
H45A H 0.375061 0.101912 0.140509 0.023 Uiso 1 1 calc R . . . .
C29A C 0.4977(7) 0.2978(7) 0.2352(6) 0.0137(17) Uani 1 1 d . U . . .
C44B C 0.5419(8) 0.6410(7) 0.3855(7) 0.0175(18) Uani 1 1 d . U . . .
C74B C -0.0429(10) 0.6767(10) 0.1541(9) 0.039(4) Uani 1 1 d . U . . .
H74B H -0.065911 0.643060 0.126190 0.047 Uiso 1 1 calc R . . . .
C6A C 0.8278(9) 0.1102(7) 0.1573(8) 0.023(2) Uani 1 1 d . U . . .
O2B O 0.2834(6) 0.6717(6) 0.3408(5) 0.0222(17) Uani 1 1 d . U . . .
C16A C 0.7964(8) 0.3461(7) 0.0946(7) 0.0174(19) Uani 1 1 d . U . . .
C3A C 0.8672(8) 0.1930(7) 0.0643(8) 0.019(2) Uani 1 1 d . U . . .
H3A H 0.878059 0.218866 0.031543 0.023 Uiso 1 1 calc R . . . .
C48B C 0.5345(8) 0.6360(8) 0.4980(7) 0.0196(19) Uani 1 1 d . U . . .
C35A C 0.2771(8) 0.2618(8) 0.2887(8) 0.024(3) Uani 1 1 d . U . . .
C76B C 0.0319(10) 0.7142(10) 0.2579(9) 0.031(4) Uani 1 1 d . U . . .
H76B H 0.059936 0.705523 0.300858 0.037 Uiso 1 1 calc R . . . .
C18A C 0.9129(8) 0.4133(7) 0.1059(9) 0.023(2) Uani 1 1 d . U . . .
C46A C 0.3576(8) 0.0955(7) 0.0426(7) 0.0205(19) Uani 1 1 d . U . . .
C5B C 0.1094(8) 0.9286(7) 0.3347(8) 0.022(2) Uani 1 1 d . U . . .
H5B H 0.076265 0.960977 0.312063 0.027 Uiso 1 1 calc R . . . .
O6B O 0.2880(5) 0.7359(6) 0.2227(5) 0.029(2) Uani 1 1 d . U . . .
O1A O 0.7228(6) 0.1855(5) 0.1609(5) 0.0222(17) Uani 1 1 d . U . . .
C73A C 0.9804(10) 0.2445(12) 0.2571(9) 0.038(4) Uani 1 1 d . U . . .
H73A H 0.958704 0.218680 0.220623 0.045 Uiso 1 1 calc R . . . .
C47B C 0.6066(8) 0.6040(7) 0.5110(7) 0.0182(19) Uani 1 1 d . U . . .
H47B H 0.628781 0.590743 0.553962 0.022 Uiso 1 1 calc R . . . .
C19B C 0.1166(9) 0.5855(8) 0.3763(8) 0.023(2) Uani 1 1 d . U . . .
H19B H 0.086577 0.548067 0.363992 0.028 Uiso 1 1 calc R . . . .
C29B C 0.5046(7) 0.7889(7) 0.2614(6) 0.0137(17) Uani 1 1 d . U . . .
C43A C 0.5021(8) 0.1651(7) 0.0682(7) 0.0172(17) Uani 1 1 d . U . . .
C48A C 0.4676(8) 0.1415(7) 0.0040(7) 0.0196(19) Uani 1 1 d . U . . .
C17B C 0.1422(8) 0.6809(7) 0.4403(8) 0.019(2) Uani 1 1 d . U . . .
H17B H 0.131228 0.708455 0.471753 0.023 Uiso 1 1 calc R . . . .
C39B C 0.7295(8) 0.7611(9) 0.2121(8) 0.027(4) Uani 1 1 d . U . . .
C14A C 0.7953(12) 0.0861(10) 0.2648(10) 0.047(5) Uani 1 1 d . U . . .
H14D H 0.845204 0.104131 0.287857 0.070 Uiso 1 1 calc GR . . . .
H14E H 0.781507 0.051281 0.290059 0.070 Uiso 1 1 calc GR . . . .
H14F H 0.755694 0.119461 0.258120 0.070 Uiso 1 1 calc GR . . . .
C49A C 0.2768(8) 0.0617(7) 0.0255(8) 0.022(3) Uani 1 1 d . U . . .
C18B C 0.0943(8) 0.6278(7) 0.4185(8) 0.022(2) Uani 1 1 d . U . . .
C1B C 0.2231(8) 0.8627(7) 0.3455(7) 0.0159(19) Uani 1 1 d . U . . .
C77B C 0.0230(9) 0.7771(11) 0.2374(8) 0.030(3) Uani 1 1 d . U . . .
H77B H 0.045530 0.810457 0.265981 0.036 Uiso 1 1 calc R . . . .
C25A C 0.7962(9) 0.4727(9) 0.2279(9) 0.033(4) Uani 1 1 d . U . . .
C20B C 0.1812(9) 0.5949(8) 0.3507(8) 0.023(2) Uani 1 1 d . U . . .
C43B C 0.5044(7) 0.6595(7) 0.4330(7) 0.0172(17) Uani 1 1 d . U . . .
C57A C 0.4683(8) 0.3366(9) 0.0570(9) 0.033(2) Uani 1 1 d . U . . .
H57C H 0.446455 0.345236 0.093900 0.040 Uiso 1 1 calc R . . . .
H57D H 0.452318 0.293263 0.040312 0.040 Uiso 1 1 calc R . . . .
C2B C 0.2053(8) 0.8335(7) 0.3991(8) 0.0174(19) Uani 1 1 d . U . . .
C16B C 0.2064(8) 0.6932(8) 0.4156(8) 0.020(2) Uani 1 1 d . U . . .
C22A C 1.0168(9) 0.4989(8) 0.1041(9) 0.035(4) Uani 1 1 d . U . . .
H22D H 0.977653 0.527614 0.078306 0.052 Uiso 1 1 calc GR . . . .
H22E H 1.066167 0.506197 0.093752 0.052 Uiso 1 1 calc GR . . . .
H22F H 1.022586 0.507430 0.149819 0.052 Uiso 1 1 calc GR . . . .
C30B C 0.5378(8) 0.8408(7) 0.2346(7) 0.0195(18) Uani 1 1 d . U . . .
C7A C 0.9974(9) 0.1334(10) 0.0741(9) 0.039(4) Uani 1 1 d . U . . .
C54A C 0.5168(9) 0.2223(8) -0.0664(7) 0.024(3) Uani 1 1 d . U . . .
H54D H 0.464788 0.239951 -0.082464 0.036 Uiso 1 1 calc GR . . . .
H54E H 0.545204 0.226956 -0.099372 0.036 Uiso 1 1 calc GR . . . .
H54F H 0.543955 0.245302 -0.027560 0.036 Uiso 1 1 calc GR . . . .
C36A C 0.2149(9) 0.3032(10) 0.2456(11) 0.046(6) Uani 1 1 d . U . . .
H36D H 0.230088 0.348181 0.251368 0.069 Uiso 1 1 calc GR . . . .
H36E H 0.165971 0.296937 0.256961 0.069 Uiso 1 1 calc GR . . . .
H36F H 0.208711 0.290986 0.200599 0.069 Uiso 1 1 calc GR . . . .
C65A C 0.2575(11) 0.3527(12) 0.0580(11) 0.056(5) Uani 1 1 d . U . . .
C77A C 1.0532(10) 0.2547(12) 0.3707(9) 0.053(5) Uani 1 1 d . U . . .
H77A H 1.080507 0.237127 0.410763 0.064 Uiso 1 1 calc R . . . .
C9A C 1.0637(10) 0.1576(11) 0.1312(11) 0.048(5) Uani 1 1 d . U . . .
H9AA H 1.055890 0.202953 0.138756 0.072 Uiso 1 1 calc GR . . . .
H9AB H 1.113328 0.151871 0.120839 0.072 Uiso 1 1 calc GR . . . .
H9AC H 1.063515 0.133098 0.169914 0.072 Uiso 1 1 calc GR . . . .
C72A C 1.0238(11) 0.2159(11) 0.3186(10) 0.046(4) Uani 1 1 d . U . . .
C64A C 0.8022(8) 0.2603(10) 0.2901(8) 0.035(3) Uani 1 1 d . U . . .
H64C H 0.817827 0.299705 0.271433 0.042 Uiso 1 1 calc R . . . .
H64D H 0.825288 0.222986 0.273744 0.042 Uiso 1 1 calc R . . . .
C4B C 0.0874(8) 0.8982(7) 0.3864(9) 0.023(2) Uani 1 1 d . U . . .
C33A C 0.3921(8) 0.3336(8) 0.2785(7) 0.0216(19) Uani 1 1 d . U . . .
H33A H 0.366932 0.367004 0.294978 0.026 Uiso 1 1 calc R . . . .
C6B C 0.1761(8) 0.9146(7) 0.3143(8) 0.021(2) Uani 1 1 d . U . . .
C9B C -0.0572(9) 0.8767(10) 0.3523(10) 0.041(5) Uani 1 1 d . U . . .
H9BA H -0.057770 0.891359 0.309010 0.061 Uiso 1 1 calc GR . . . .
H9BB H -0.107201 0.885750 0.360845 0.061 Uiso 1 1 calc GR . . . .
H9BC H -0.047497 0.830554 0.355455 0.061 Uiso 1 1 calc GR . . . .
C46B C 0.6483(8) 0.5903(7) 0.4644(7) 0.0205(19) Uani 1 1 d . U . . .
C53A C 0.5112(8) 0.1504(7) -0.0505(7) 0.021(3) Uani 1 1 d . U . . .
C20A C 0.8203(8) 0.4318(7) 0.1757(8) 0.021(2) Uani 1 1 d . U . . .
C49B C 0.7288(8) 0.5554(8) 0.4851(8) 0.025(3) Uani 1 1 d . U . . .
C21A C 0.9911(9) 0.4278(8) 0.0887(9) 0.031(4) Uani 1 1 d . U . . .
C13A C 0.8561(11) 0.0004(9) 0.2126(11) 0.051(5) Uani 1 1 d . U . . .
H13D H 0.861739 -0.015950 0.171416 0.077 Uiso 1 1 calc GR . . . .
H13E H 0.833963 -0.032954 0.234298 0.077 Uiso 1 1 calc GR . . . .
H13F H 0.906797 0.012791 0.239612 0.077 Uiso 1 1 calc GR . . . .
C63A C 0.8272(9) 0.2626(12) 0.3643(8) 0.052(4) Uani 1 1 d . U . . .
H63C H 0.825798 0.306794 0.380312 0.063 Uiso 1 1 calc R . . . .
H63D H 0.879715 0.244893 0.381227 0.063 Uiso 1 1 calc R . . . .
C54B C 0.4052(8) 0.6151(8) 0.5238(8) 0.029(4) Uani 1 1 d . U . . .
H54A H 0.380603 0.633693 0.481813 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.373925 0.624294 0.553874 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.409617 0.568711 0.519438 0.043 Uiso 1 1 calc GR . . . .
C37A C 0.2853(10) 0.2807(12) 0.3605(9) 0.053(6) Uani 1 1 d . U . . .
H37D H 0.324625 0.253748 0.388595 0.079 Uiso 1 1 calc GR . . . .
H37E H 0.235799 0.274540 0.370919 0.079 Uiso 1 1 calc GR . . . .
H37F H 0.300766 0.325606 0.366946 0.079 Uiso 1 1 calc GR . . . .
C27A C 0.7124(9) 0.5007(9) 0.1993(9) 0.037(4) Uani 1 1 d . U . . .
H27D H 0.712033 0.527214 0.161777 0.056 Uiso 1 1 calc GR . . . .
H27E H 0.697584 0.526702 0.232006 0.056 Uiso 1 1 calc GR . . . .
H27F H 0.675632 0.465472 0.186484 0.056 Uiso 1 1 calc GR . . . .
C51A C 0.2183(9) 0.1013(9) -0.0257(9) 0.037(4) Uani 1 1 d . U . . .
H51D H 0.213166 0.144039 -0.008734 0.055 Uiso 1 1 calc GR . . . .
H51E H 0.167995 0.079929 -0.036216 0.055 Uiso 1 1 calc GR . . . .
H51F H 0.236733 0.104973 -0.064606 0.055 Uiso 1 1 calc GR . . . .
C1A C 0.7810(9) 0.1685(8) 0.1357(7) 0.019(2) Uani 1 1 d . U . . .
C26A C 0.8510(10) 0.5313(9) 0.2499(10) 0.045(5) Uani 1 1 d . U . . .
H26D H 0.903806 0.516104 0.268037 0.067 Uiso 1 1 calc GR . . . .
H26E H 0.833772 0.555548 0.282500 0.067 Uiso 1 1 calc GR . . . .
H26F H 0.849676 0.558841 0.212847 0.067 Uiso 1 1 calc GR . . . .
C34A C 0.4630(8) 0.3484(7) 0.2618(7) 0.0195(18) Uani 1 1 d . U . . .
C57B C 0.4194(9) 0.8911(8) 0.4472(8) 0.033(4) Uani 1 1 d . U . . .
H57A H 0.381283 0.878305 0.470842 0.039 Uiso 1 1 calc R . . . .
H57B H 0.395002 0.922959 0.414206 0.039 Uiso 1 1 calc R . . . .
C64B C 0.2014(8) 0.7370(10) 0.2073(8) 0.035(3) Uani 1 1 d . U . . .
H64A H 0.182951 0.776687 0.223524 0.042 Uiso 1 1 calc R . . . .
H64B H 0.181651 0.699784 0.226474 0.042 Uiso 1 1 calc R . . . .
C72B C -0.0200(9) 0.7921(9) 0.1733(8) 0.030(3) Uani 1 1 d . U . . .
C28B C 0.2164(12) 0.5648(9) 0.2447(10) 0.045(5) Uani 1 1 d . U . . .
H28A H 0.166950 0.582241 0.219911 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.231462 0.529117 0.221218 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.255935 0.598238 0.251340 0.068 Uiso 1 1 calc GR . . . .
C61A C 0.6908(8) 0.2391(10) 0.3327(7) 0.037(3) Uani 1 1 d . U . . .
H61C H 0.652278 0.204222 0.323995 0.044 Uiso 1 1 calc R . . . .
H61D H 0.667403 0.277082 0.347610 0.044 Uiso 1 1 calc R . . . .
C24A C 1.0544(10) 0.3832(10) 0.1323(13) 0.062(7) Uani 1 1 d . U . . .
H24D H 1.051946 0.386536 0.177045 0.093 Uiso 1 1 calc GR . . . .
H24E H 1.105624 0.396450 0.128961 0.093 Uiso 1 1 calc GR . . . .
H24F H 1.044989 0.338841 0.117789 0.093 Uiso 1 1 calc GR . . . .
C12B C 0.1422(10) 1.0110(8) 0.2359(10) 0.044(5) Uani 1 1 d . U . . .
H12A H 0.089813 0.994271 0.218920 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.158028 1.034082 0.201860 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.142974 1.040099 0.271648 0.067 Uiso 1 1 calc GR . . . .
C7B C 0.0084(9) 0.9125(8) 0.4031(9) 0.029(3) Uani 1 1 d . U . . .
C56B C 0.4818(9) 0.7170(8) 0.5657(8) 0.029(4) Uani 1 1 d . U . . .
H56A H 0.533712 0.735198 0.580522 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.454549 0.721694 0.599363 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.453348 0.739508 0.526897 0.044 Uiso 1 1 calc GR . . . .
C52B C 0.7867(10) 0.5981(11) 0.5353(11) 0.055(6) Uani 1 1 d . U . . .
H52A H 0.789282 0.640667 0.517077 0.082 Uiso 1 1 calc GR . . . .
H52B H 0.837982 0.578489 0.545764 0.082 Uiso 1 1 calc GR . . . .
H52C H 0.768794 0.601854 0.574478 0.082 Uiso 1 1 calc GR . . . .
C24B C -0.0473(10) 0.6588(11) 0.3979(11) 0.057(6) Uani 1 1 d . U . . .
H24A H -0.034298 0.704115 0.405161 0.086 Uiso 1 1 calc GR . . . .
H24B H -0.095987 0.650051 0.409015 0.086 Uiso 1 1 calc GR . . . .
H24C H -0.052897 0.648331 0.352643 0.086 Uiso 1 1 calc GR . . . .
C70B C 0.7788(11) 0.8858(13) 0.4981(10) 0.061(6) Uani 1 1 d . U . . .
H70B H 0.798016 0.865559 0.538540 0.073 Uiso 1 1 calc R . . . .
C26B C 0.1521(11) 0.4827(8) 0.2988(11) 0.047(5) Uani 1 1 d . U . . .
H26A H 0.148689 0.465227 0.340197 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.171677 0.449726 0.274822 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.100853 0.496431 0.274082 0.071 Uiso 1 1 calc GR . . . .
C10B C -0.0098(9) 0.9858(8) 0.3973(9) 0.034(4) Uani 1 1 d . U . . .
H10A H 0.030274 1.009186 0.428560 0.050 Uiso 1 1 calc GR . . . .
H10B H -0.060046 0.993668 0.405983 0.050 Uiso 1 1 calc GR . . . .
H10C H -0.011189 1.000379 0.353835 0.050 Uiso 1 1 calc GR . . . .
C53B C 0.4880(8) 0.6447(8) 0.5501(7) 0.024(3) Uani 1 1 d . U . . .
C63B C 0.1755(10) 0.7343(12) 0.1329(8) 0.052(4) Uani 1 1 d . U . . .
H63A H 0.125021 0.712545 0.117819 0.063 Uiso 1 1 calc R . . . .
H63B H 0.171716 0.777657 0.114023 0.063 Uiso 1 1 calc R . . . .
C65B C 0.7434(9) 0.8495(10) 0.4435(9) 0.039(4) Uani 1 1 d . U . . .
C21B C 0.0175(9) 0.6177(8) 0.4405(9) 0.031(4) Uani 1 1 d . U . . .
C60B C 0.5307(8) 0.8326(9) 0.4384(9) 0.033(2) Uani 1 1 d . U . . .
H60A H 0.553022 0.834131 0.400921 0.040 Uiso 1 1 calc R . . . .
H60B H 0.547720 0.792648 0.462523 0.040 Uiso 1 1 calc R . . . .
C11B C 0.1989(10) 0.9545(9) 0.2600(10) 0.033(4) Uani 1 1 d . U . . .
C55A C 0.5951(8) 0.1207(8) -0.0271(8) 0.029(4) Uani 1 1 d . U . . .
H55D H 0.622949 0.141174 0.013092 0.044 Uiso 1 1 calc GR . . . .
H55E H 0.623086 0.127690 -0.059972 0.044 Uiso 1 1 calc GR . . . .
H55F H 0.591074 0.074693 -0.019957 0.044 Uiso 1 1 calc GR . . . .
C38A C 0.2504(10) 0.1908(9) 0.2800(11) 0.044(5) Uani 1 1 d . U . . .
H38D H 0.245099 0.177751 0.235372 0.066 Uiso 1 1 calc GR . . . .
H38E H 0.200614 0.186328 0.290325 0.066 Uiso 1 1 calc GR . . . .
H38F H 0.288774 0.163633 0.308749 0.066 Uiso 1 1 calc GR . . . .
C66A C 0.2169(11) 0.3782(12) -0.0017(11) 0.059(5) Uani 1 1 d . U . . .
H66A H 0.196113 0.349565 -0.035968 0.071 Uiso 1 1 calc R . . . .
C11A C 0.8008(10) 0.0606(9) 0.2003(10) 0.041(4) Uani 1 1 d . U . . .
C73B C -0.0517(9) 0.7412(10) 0.1330(8) 0.035(4) Uani 1 1 d . U . . .
H73B H -0.080035 0.749975 0.090199 0.042 Uiso 1 1 calc R . . . .
C74A C 0.9728(11) 0.3092(12) 0.2547(13) 0.054(5) Uani 1 1 d . U . . .
H74A H 0.945089 0.327836 0.215338 0.065 Uiso 1 1 calc R . . . .
C23A C 0.9857(11) 0.4129(11) 0.0176(11) 0.055(5) Uani 1 1 d . U . . .
H23D H 0.975847 0.367227 0.009701 0.082 Uiso 1 1 calc GR . . . .
H23E H 1.034333 0.424474 0.007860 0.082 Uiso 1 1 calc GR . . . .
H23F H 0.943412 0.437617 -0.009834 0.082 Uiso 1 1 calc GR . . . .
C75A C 1.0036(13) 0.3509(13) 0.3076(15) 0.071(6) Uani 1 1 d . U . . .
H75A H 0.997270 0.395780 0.302943 0.085 Uiso 1 1 calc R . . . .
C13B C 0.2808(9) 0.9843(8) 0.2867(9) 0.034(4) Uani 1 1 d . U . . .
H13A H 0.280471 1.012387 0.322949 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.294701 1.008986 0.252717 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.318614 0.950051 0.301068 0.051 Uiso 1 1 calc GR . . . .
C25B C 0.2082(10) 0.5411(8) 0.3106(9) 0.034(4) Uani 1 1 d . U . . .
C66B C 0.7151(10) 0.8815(11) 0.3860(9) 0.048(4) Uani 1 1 d . U . . .
H66B H 0.690703 0.857933 0.348617 0.058 Uiso 1 1 calc R . . . .
C60A C 0.5781(10) 0.3967(10) 0.0434(11) 0.058(4) Uani 1 1 d . U . . .
H60C H 0.603267 0.381919 0.010159 0.070 Uiso 1 1 calc R . . . .
H60D H 0.614674 0.424407 0.074152 0.070 Uiso 1 1 calc R . . . .
C78A C 1.0346(13) 0.1485(12) 0.3245(14) 0.074(7) Uani 1 1 d . U . . .
H78D H 1.008329 0.131891 0.355750 0.111 Uiso 1 1 calc GR . . . .
H78E H 1.089886 0.138926 0.339188 0.111 Uiso 1 1 calc GR . . . .
H78F H 1.013133 0.128244 0.282711 0.111 Uiso 1 1 calc GR . . . .
C75B C 0.0011(9) 0.6633(10) 0.2178(9) 0.038(4) Uani 1 1 d . U . . .
H75B H 0.009293 0.620571 0.232671 0.045 Uiso 1 1 calc R . . . .
C61B C 0.3127(9) 0.7213(10) 0.1641(7) 0.037(3) Uani 1 1 d . U . . .
H61A H 0.354398 0.688965 0.173128 0.044 Uiso 1 1 calc R . . . .
H61B H 0.331731 0.760318 0.147210 0.044 Uiso 1 1 calc R . . . .
C12A C 0.7190(10) 0.0351(9) 0.1606(12) 0.058(6) Uani 1 1 d . U . . .
H12D H 0.681161 0.069840 0.154758 0.087 Uiso 1 1 calc GR . . . .
H12E H 0.702626 -0.000009 0.184110 0.087 Uiso 1 1 calc GR . . . .
H12F H 0.722685 0.019828 0.118555 0.087 Uiso 1 1 calc GR . . . .
C8B C 0.0079(11) 0.8897(10) 0.4702(10) 0.048(5) Uani 1 1 d . U . . .
H8BA H 0.015670 0.843380 0.473087 0.072 Uiso 1 1 calc GR . . . .
H8BB H -0.041808 0.900295 0.478590 0.072 Uiso 1 1 calc GR . . . .
H8BC H 0.049501 0.910890 0.502108 0.072 Uiso 1 1 calc GR . . . .
C56A C 0.4699(9) 0.1136(8) -0.1128(7) 0.027(3) Uani 1 1 d . U . . .
H56D H 0.462222 0.069004 -0.102098 0.041 Uiso 1 1 calc GR . . . .
H56E H 0.501797 0.115230 -0.143418 0.041 Uiso 1 1 calc GR . . . .
H56F H 0.419771 0.133447 -0.131954 0.041 Uiso 1 1 calc GR . . . .
C58A C 0.4405(11) 0.3876(10) 0.0034(11) 0.054(3) Uani 1 1 d . U . . .
H58C H 0.429739 0.367887 -0.039740 0.064 Uiso 1 1 calc R . . . .
H58D H 0.393238 0.409328 0.008168 0.064 Uiso 1 1 calc R . . . .
C52A C 0.2840(9) -0.0060(8) 0.0004(9) 0.032(4) Uani 1 1 d . U . . .
H52D H 0.303356 -0.003724 -0.038089 0.048 Uiso 1 1 calc GR . . . .
H52E H 0.233301 -0.026681 -0.010259 0.048 Uiso 1 1 calc GR . . . .
H52F H 0.320001 -0.030860 0.033614 0.048 Uiso 1 1 calc GR . . . .
C50A C 0.2444(10) 0.0547(9) 0.0853(9) 0.035(4) Uani 1 1 d . U . . .
H50D H 0.278852 0.027537 0.117216 0.052 Uiso 1 1 calc GR . . . .
H50E H 0.192987 0.035282 0.072490 0.052 Uiso 1 1 calc GR . . . .
H50F H 0.240772 0.096970 0.103889 0.052 Uiso 1 1 calc GR . . . .
C67A C 0.2062(13) 0.4419(14) -0.0124(14) 0.074(7) Uani 1 1 d . U . . .
H67A H 0.178690 0.455614 -0.053954 0.089 Uiso 1 1 calc R . . . .
C51B C 0.7642(10) 0.5473(11) 0.4256(10) 0.047(5) Uani 1 1 d . U . . .
H51A H 0.730762 0.519499 0.393622 0.070 Uiso 1 1 calc GR . . . .
H51B H 0.815659 0.528260 0.439823 0.070 Uiso 1 1 calc GR . . . .
H51C H 0.768018 0.589261 0.406455 0.070 Uiso 1 1 calc GR . . . .
C39A C 0.4990(9) 0.4165(8) 0.2708(9) 0.034(4) Uani 1 1 d . U . . .
C15B C 0.2274(9) 0.6536(8) 0.3681(7) 0.019(2) Uani 1 1 d . U . . .
C35B C 0.4974(8) 0.9083(7) 0.2218(8) 0.026(3) Uani 1 1 d . U . . .
C71B C 0.7360(14) 0.7782(12) 0.4477(16) 0.098(9) Uani 1 1 d . U . . .
H71D H 0.786510 0.758295 0.452007 0.147 Uiso 1 1 calc GR . . . .
H71E H 0.699576 0.762412 0.408600 0.147 Uiso 1 1 calc GR . . . .
H71F H 0.717010 0.767382 0.485117 0.147 Uiso 1 1 calc GR . . . .
C76A C 1.0409(13) 0.3261(15) 0.3627(15) 0.078(7) Uani 1 1 d . U . . .
H76A H 1.060510 0.353399 0.398381 0.093 Uiso 1 1 calc R . . . .
C68A C 0.2336(13) 0.4881(13) 0.0346(14) 0.072(6) Uani 1 1 d . U . . .
H68A H 0.224792 0.532314 0.026059 0.087 Uiso 1 1 calc R . . . .
C28A C 0.7965(10) 0.4319(9) 0.2879(8) 0.039(4) Uani 1 1 d . U . . .
H28D H 0.757223 0.398371 0.276277 0.059 Uiso 1 1 calc GR . . . .
H28E H 0.785101 0.459217 0.321233 0.059 Uiso 1 1 calc GR . . . .
H28F H 0.847386 0.412241 0.304286 0.059 Uiso 1 1 calc GR . . . .
C59B C 0.5557(11) 0.8913(10) 0.4818(11) 0.054(3) Uani 1 1 d . U . . .
H59A H 0.591187 0.878209 0.523139 0.064 Uiso 1 1 calc R . . . .
H59B H 0.582949 0.922254 0.460665 0.064 Uiso 1 1 calc R . . . .
C42A C 0.5834(9) 0.4116(9) 0.3189(9) 0.039(4) Uani 1 1 d . U . . .
H42G H 0.579681 0.392967 0.359654 0.058 Uiso 1 1 calc GR . . . .
H42H H 0.606036 0.454439 0.326620 0.058 Uiso 1 1 calc GR . . . .
H42I H 0.616127 0.384583 0.299764 0.058 Uiso 1 1 calc GR . . . .
C69B C 0.7856(13) 0.9533(15) 0.4923(14) 0.079(7) Uani 1 1 d . U . . .
H69B H 0.811294 0.977456 0.528954 0.095 Uiso 1 1 calc R . . . .
C55B C 0.5275(9) 0.6090(9) 0.6145(8) 0.035(4) Uani 1 1 d . U . . .
H55A H 0.533535 0.563672 0.605594 0.052 Uiso 1 1 calc GR . . . .
H55B H 0.495326 0.613308 0.644742 0.052 Uiso 1 1 calc GR . . . .
H55C H 0.578357 0.627838 0.633381 0.052 Uiso 1 1 calc GR . . . .
C78B C -0.0315(11) 0.8589(10) 0.1512(10) 0.049(5) Uani 1 1 d . U . . .
H78A H -0.086654 0.869057 0.139816 0.074 Uiso 1 1 calc GR . . . .
H78B H -0.011240 0.864605 0.113437 0.074 Uiso 1 1 calc GR . . . .
H78C H -0.004091 0.887492 0.185595 0.074 Uiso 1 1 calc GR . . . .
C38B C 0.5426(10) 0.9565(8) 0.1911(10) 0.039(4) Uani 1 1 d . U . . .
H38A H 0.594151 0.962983 0.219796 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.514982 0.997375 0.184217 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.547317 0.939831 0.149797 0.058 Uiso 1 1 calc GR . . . .
C23B C 0.0287(10) 0.6379(10) 0.5120(9) 0.047(5) Uani 1 1 d . U . . .
H23A H 0.073245 0.615407 0.539055 0.071 Uiso 1 1 calc GR . . . .
H23B H -0.017674 0.627012 0.525773 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.037527 0.684116 0.516087 0.071 Uiso 1 1 calc GR . . . .
C22B C -0.0079(10) 0.5462(8) 0.4347(9) 0.035(4) Uani 1 1 d . U . . .
H22A H -0.018055 0.532600 0.389828 0.053 Uiso 1 1 calc GR . . . .
H22B H -0.054978 0.541386 0.449400 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.033185 0.519867 0.461385 0.053 Uiso 1 1 calc GR . . . .
C8A C 1.0017(13) 0.1699(16) 0.0132(13) 0.105(11) Uani 1 1 d . U . . .
H8AA H 0.958729 0.156859 -0.022788 0.157 Uiso 1 1 calc GR . . . .
H8AB H 1.050666 0.160186 0.003002 0.157 Uiso 1 1 calc GR . . . .
H8AC H 0.998479 0.215905 0.020437 0.157 Uiso 1 1 calc GR . . . .
C27B C 0.2901(10) 0.5176(9) 0.3525(10) 0.047(5) Uani 1 1 d . U . . .
H27A H 0.328799 0.550646 0.352565 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.304559 0.478145 0.334188 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.287345 0.509649 0.396706 0.071 Uiso 1 1 calc GR . . . .
C70A C 0.2867(10) 0.3994(11) 0.1071(10) 0.054(5) Uani 1 1 d . U . . .
H70A H 0.314551 0.385805 0.148661 0.065 Uiso 1 1 calc R . . . .
C14B C 0.2001(10) 0.9107(9) 0.2011(9) 0.036(4) Uani 1 1 d . U . . .
H14A H 0.237527 0.876144 0.215101 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.214820 0.936160 0.168006 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.148681 0.892423 0.183410 0.055 Uiso 1 1 calc GR . . . .
C37B C 0.4907(9) 0.9375(8) 0.2860(9) 0.033(4) Uani 1 1 d . U . . .
H37A H 0.465419 0.906952 0.308338 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.460117 0.976844 0.277435 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.542369 0.947358 0.312958 0.050 Uiso 1 1 calc GR . . . .
C59A C 0.5049(11) 0.4325(10) 0.0131(12) 0.056(3) Uani 1 1 d . U . . .
H59C H 0.497652 0.467836 0.041506 0.067 Uiso 1 1 calc R . . . .
H59D H 0.507696 0.450821 -0.028563 0.067 Uiso 1 1 calc R . . . .
C50B C 0.7195(10) 0.4882(8) 0.5109(10) 0.045(5) Uani 1 1 d . U . . .
H50A H 0.701927 0.491739 0.550180 0.068 Uiso 1 1 calc GR . . . .
H50B H 0.769215 0.465961 0.520422 0.068 Uiso 1 1 calc GR . . . .
H50C H 0.681472 0.464212 0.478481 0.068 Uiso 1 1 calc GR . . . .
C10A C 1.0095(10) 0.0613(10) 0.0639(10) 0.051(5) Uani 1 1 d . U . . .
H10D H 1.017530 0.038831 0.105038 0.077 Uiso 1 1 calc GR . . . .
H10E H 1.054848 0.055459 0.047102 0.077 Uiso 1 1 calc GR . . . .
H10F H 0.963862 0.043913 0.033257 0.077 Uiso 1 1 calc GR . . . .
C36B C 0.4147(8) 0.9001(8) 0.1746(9) 0.034(4) Uani 1 1 d . U . . .
H36A H 0.419507 0.882279 0.133815 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.389114 0.941773 0.166968 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.383977 0.871095 0.193835 0.051 Uiso 1 1 calc GR . . . .
C68B C 0.7563(15) 0.9839(15) 0.4358(18) 0.087(7) Uani 1 1 d . U . . .
H68B H 0.759284 1.029039 0.432693 0.105 Uiso 1 1 calc R . . . .
C69A C 0.2742(13) 0.4659(13) 0.0941(13) 0.072(6) Uani 1 1 d . U . . .
H69A H 0.294298 0.495834 0.127381 0.086 Uiso 1 1 calc R . . . .
C40A C 0.4523(10) 0.4634(9) 0.3021(10) 0.045(5) Uani 1 1 d . U . . .
H40G H 0.399747 0.467452 0.274510 0.068 Uiso 1 1 calc GR . . . .
H40H H 0.477379 0.505410 0.307219 0.068 Uiso 1 1 calc GR . . . .
H40I H 0.450446 0.447088 0.344252 0.068 Uiso 1 1 calc GR . . . .
C41A C 0.5047(10) 0.4453(9) 0.2069(10) 0.043(4) Uani 1 1 d . U . . .
H41G H 0.534489 0.416667 0.186496 0.065 Uiso 1 1 calc GR . . . .
H41H H 0.530549 0.486889 0.214806 0.065 Uiso 1 1 calc GR . . . .
H41I H 0.452803 0.450871 0.178575 0.065 Uiso 1 1 calc GR . . . .
C42B C 0.7915(18) 0.734(2) 0.2767(17) 0.040(9) Uani 0.5 1 d . U P A 1
H42A H 0.795812 0.765133 0.311811 0.060 Uiso 0.5 1 calc GR . P A 1
H42B H 0.841983 0.728985 0.267885 0.060 Uiso 0.5 1 calc GR . P A 1
H42C H 0.773641 0.693274 0.289070 0.060 Uiso 0.5 1 calc GR . P A 1
C41B C 0.7674(19) 0.8263(18) 0.203(2) 0.038(8) Uani 0.5 1 d . U P A 1
H41A H 0.738390 0.845924 0.162299 0.056 Uiso 0.5 1 calc GR . P A 1
H41B H 0.820806 0.819004 0.200937 0.056 Uiso 0.5 1 calc GR . P A 1
H41C H 0.766821 0.854720 0.238554 0.056 Uiso 0.5 1 calc GR . P A 1
C58B C 0.4889(10) 0.9194(10) 0.4925(12) 0.056(3) Uani 1 1 d . U . . .
H58A H 0.489935 0.966085 0.485666 0.067 Uiso 1 1 calc R . . . .
H58B H 0.486932 0.911611 0.537349 0.067 Uiso 1 1 calc R . . . .
C40B C 0.7258(19) 0.715(2) 0.1595(19) 0.043(9) Uani 0.5 1 d . U P A 1
H40A H 0.703217 0.675048 0.169216 0.064 Uiso 0.5 1 calc GR . P A 1
H40B H 0.778027 0.707216 0.155043 0.064 Uiso 0.5 1 calc GR . P A 1
H40C H 0.693887 0.732884 0.119239 0.064 Uiso 0.5 1 calc GR . P A 1
C62B C 0.2405(10) 0.6953(11) 0.1156(9) 0.055(4) Uani 1 1 d . U . . .
H62A H 0.233998 0.648912 0.121599 0.066 Uiso 1 1 calc R . . . .
H62B H 0.242486 0.703361 0.070790 0.066 Uiso 1 1 calc R . . . .
C62A C 0.7633(10) 0.2184(11) 0.3835(9) 0.055(4) Uani 1 1 d . U . . .
H62C H 0.774303 0.172426 0.379793 0.066 Uiso 1 1 calc R . . . .
H62D H 0.759169 0.227677 0.427498 0.066 Uiso 1 1 calc R . . . .
C71A C 0.2715(13) 0.2822(12) 0.0686(14) 0.084(7) Uani 1 1 d . U . . .
H71A H 0.223311 0.261057 0.070287 0.127 Uiso 1 1 calc GR . . . .
H71B H 0.310496 0.275243 0.109242 0.127 Uiso 1 1 calc GR . . . .
H71C H 0.289830 0.264241 0.033210 0.127 Uiso 1 1 calc GR . . . .
C67B C 0.7216(11) 0.9468(12) 0.3821(12) 0.058(4) Uani 1 1 d . U . . .
H67B H 0.701976 0.967274 0.341897 0.070 Uiso 1 1 calc R . . . .
C40' C 0.7144(18) 0.770(2) 0.1340(15) 0.036(9) Uani 0.5 1 d . U P A 2
H40D H 0.677867 0.737883 0.111680 0.055 Uiso 0.5 1 calc GR . P A 2
H40E H 0.763304 0.765691 0.122189 0.055 Uiso 0.5 1 calc GR . P A 2
H40F H 0.693064 0.812958 0.121691 0.055 Uiso 0.5 1 calc GR . P A 2
C42' C 0.7598(19) 0.6913(17) 0.2238(19) 0.035(8) Uani 0.5 1 d . U P A 2
H42D H 0.767447 0.680376 0.269198 0.053 Uiso 0.5 1 calc GR . P A 2
H42E H 0.808895 0.687535 0.212136 0.053 Uiso 0.5 1 calc GR . P A 2
H42F H 0.722005 0.662001 0.197284 0.053 Uiso 0.5 1 calc GR . P A 2
C41' C 0.786(2) 0.807(2) 0.250(2) 0.039(8) Uani 0.5 1 d . U P A 2
H41D H 0.768845 0.850361 0.238265 0.059 Uiso 0.5 1 calc GR . P A 2
H41E H 0.836375 0.799569 0.241441 0.059 Uiso 0.5 1 calc GR . P A 2
H41F H 0.790418 0.799928 0.295946 0.059 Uiso 0.5 1 calc GR . P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Np1 0.0099(3) 0.0299(7) 0.0142(3) -0.0005(3) 0.0061(3) -0.0012(3)
Np2 0.0108(3) 0.0231(6) 0.0142(3) 0.0011(3) 0.0067(3) 0.0014(3)
Se1A 0.0106(6) 0.0237(10) 0.0139(7) 0.0000(7) 0.0032(6) 0.0004(6)
Se2A 0.0176(7) 0.0272(10) 0.0149(8) 0.0025(7) 0.0077(6) 0.0045(7)
Se2B 0.0201(7) 0.0198(9) 0.0135(8) 0.0004(6) 0.0077(6) -0.0014(6)
Se1B 0.0119(6) 0.0266(11) 0.0144(7) 0.0012(7) 0.0034(6) -0.0009(7)
O4A 0.019(3) 0.030(4) 0.018(3) 0.000(3) 0.006(3) -0.001(3)
O2A 0.015(3) 0.021(4) 0.023(4) -0.002(3) 0.008(3) 0.000(3)
O1B 0.015(3) 0.021(4) 0.023(4) -0.002(3) 0.008(3) 0.000(3)
O4B 0.019(3) 0.030(4) 0.018(3) 0.000(3) 0.006(3) -0.001(3)
C32A 0.013(3) 0.027(5) 0.016(4) 0.002(5) 0.007(3) 0.000(4)
O3B 0.015(3) 0.033(4) 0.023(3) 0.003(3) 0.012(2) -0.001(3)
O3A 0.015(3) 0.033(4) 0.023(3) 0.003(3) 0.012(2) -0.001(3)
C15A 0.012(4) 0.020(5) 0.017(5) 0.001(4) 0.006(3) -0.001(3)
C17A 0.017(4) 0.023(6) 0.020(5) 0.001(4) 0.010(4) 0.001(4)
C31A 0.014(4) 0.024(5) 0.022(5) 0.004(5) 0.006(4) 0.002(4)
C2A 0.017(4) 0.029(5) 0.014(5) 0.000(4) 0.006(3) 0.001(4)
O5B 0.014(3) 0.032(4) 0.030(4) 0.000(3) 0.007(3) 0.000(3)
C4A 0.020(4) 0.020(5) 0.027(6) 0.002(4) 0.010(4) 0.002(4)
C33B 0.014(4) 0.024(5) 0.022(5) 0.004(5) 0.006(4) 0.002(4)
C31B 0.017(4) 0.026(5) 0.024(5) -0.003(5) 0.010(4) -0.001(4)
C3B 0.017(4) 0.023(6) 0.020(5) 0.001(4) 0.010(4) 0.001(4)
C30A 0.019(4) 0.024(4) 0.014(5) 0.003(4) 0.010(4) 0.004(4)
O6A 0.014(3) 0.032(4) 0.030(4) 0.000(3) 0.007(3) 0.000(3)
C5A 0.024(5) 0.023(6) 0.026(6) 0.003(4) 0.012(4) 0.003(4)
O5A 0.011(2) 0.061(7) 0.016(3) -0.001(4) 0.005(2) 0.001(4)
C19A 0.015(4) 0.018(6) 0.036(6) -0.001(4) 0.011(4) -0.001(4)
C45B 0.020(4) 0.020(5) 0.020(4) 0.001(4) 0.011(3) 0.001(4)
C32B 0.013(3) 0.027(5) 0.016(4) 0.002(5) 0.007(3) 0.000(4)
C44A 0.019(4) 0.017(5) 0.016(4) 0.000(4) 0.004(3) 0.000(4)
C47A 0.015(4) 0.025(5) 0.013(4) 0.002(4) 0.001(3) 0.002(4)
C34B 0.019(4) 0.024(4) 0.014(5) 0.003(4) 0.010(4) 0.004(4)
C45A 0.020(4) 0.020(5) 0.020(4) 0.001(4) 0.011(3) 0.001(4)
C29A 0.013(4) 0.023(4) 0.007(4) -0.002(4) 0.005(3) -0.001(4)
C44B 0.019(4) 0.017(5) 0.016(4) 0.000(4) 0.004(3) 0.000(4)
C74B 0.021(8) 0.055(9) 0.039(9) -0.022(8) 0.004(7) -0.011(8)
C6A 0.023(5) 0.022(5) 0.026(6) 0.001(4) 0.011(4) 0.000(4)
O2B 0.017(3) 0.026(4) 0.028(4) 0.005(4) 0.015(3) -0.001(3)
C16A 0.011(4) 0.024(5) 0.016(5) -0.003(4) 0.001(3) -0.003(4)
C3A 0.018(4) 0.022(5) 0.020(5) 0.001(4) 0.009(4) 0.002(4)
C48B 0.019(4) 0.023(5) 0.017(4) -0.001(4) 0.004(3) 0.000(4)
C35A 0.014(6) 0.027(9) 0.033(8) 0.004(7) 0.011(6) 0.000(6)
C76B 0.024(8) 0.047(9) 0.025(8) -0.005(6) 0.009(7) -0.004(7)
C18A 0.015(4) 0.017(5) 0.039(6) 0.000(4) 0.011(4) -0.002(4)
C46A 0.015(4) 0.022(5) 0.025(4) 0.001(4) 0.005(3) -0.001(4)
C5B 0.015(4) 0.018(6) 0.036(6) -0.001(4) 0.011(4) -0.001(4)
O6B 0.011(2) 0.061(7) 0.016(3) -0.001(4) 0.005(2) 0.001(4)
O1A 0.017(3) 0.026(4) 0.028(4) 0.005(4) 0.015(3) -0.001(3)
C73A 0.020(8) 0.061(9) 0.038(8) 0.019(9) 0.016(7) 0.005(9)
C47B 0.015(4) 0.025(5) 0.013(4) 0.002(4) 0.001(3) 0.002(4)
C19B 0.024(5) 0.023(6) 0.026(6) 0.003(4) 0.012(4) 0.003(4)
C29B 0.013(4) 0.023(4) 0.007(4) -0.002(4) 0.005(3) -0.001(4)
C43A 0.015(4) 0.020(5) 0.017(3) -0.003(4) 0.005(3) -0.001(3)
C48A 0.019(4) 0.023(5) 0.017(4) -0.001(4) 0.004(3) 0.000(4)
C17B 0.018(4) 0.022(5) 0.020(5) 0.001(4) 0.009(4) 0.002(4)
C39B 0.015(6) 0.041(9) 0.029(7) 0.001(7) 0.015(6) 0.000(6)
C14A 0.051(11) 0.045(12) 0.054(10) 0.041(8) 0.030(9) 0.018(9)
C49A 0.017(6) 0.021(7) 0.029(8) -0.001(6) 0.008(5) -0.001(5)
C18B 0.020(4) 0.020(5) 0.027(6) 0.002(4) 0.010(4) 0.002(4)
C1B 0.012(4) 0.020(5) 0.017(5) 0.001(4) 0.006(3) -0.001(3)
C77B 0.020(7) 0.050(8) 0.021(7) 0.001(7) 0.007(6) 0.002(8)
C25A 0.020(7) 0.039(9) 0.041(9) -0.022(7) 0.012(7) -0.007(6)
C20B 0.023(5) 0.022(5) 0.026(6) 0.001(4) 0.011(4) 0.000(4)
C43B 0.015(4) 0.020(5) 0.017(3) -0.003(4) 0.005(3) -0.001(3)
C57A 0.011(4) 0.044(7) 0.046(7) -0.002(5) 0.008(4) 0.000(5)
C2B 0.011(4) 0.024(5) 0.016(5) -0.003(4) 0.001(3) -0.003(4)
C16B 0.017(4) 0.029(5) 0.014(5) 0.000(4) 0.006(3) 0.001(4)
C22A 0.027(8) 0.038(8) 0.044(11) 0.000(8) 0.017(8) -0.010(7)
C30B 0.018(4) 0.025(4) 0.019(5) 0.000(4) 0.010(3) 0.001(4)
C7A 0.023(7) 0.059(10) 0.042(10) 0.014(8) 0.016(6) 0.020(7)
C54A 0.029(8) 0.037(7) 0.009(8) -0.004(6) 0.010(7) -0.005(6)
C36A 0.015(7) 0.052(12) 0.075(13) 0.025(11) 0.018(9) 0.008(8)
C65A 0.026(9) 0.088(11) 0.056(11) 0.002(9) 0.013(8) -0.013(9)
C77A 0.020(8) 0.108(13) 0.032(9) 0.000(10) 0.007(7) -0.002(10)
C9A 0.024(7) 0.050(13) 0.077(12) -0.011(10) 0.026(8) 0.003(8)
C72A 0.027(9) 0.071(10) 0.045(9) 0.013(8) 0.016(8) 0.003(8)
C64A 0.010(3) 0.065(11) 0.029(4) -0.004(6) 0.004(3) -0.002(5)
C4B 0.015(4) 0.017(5) 0.039(6) 0.000(4) 0.011(4) -0.002(4)
C33A 0.017(4) 0.026(5) 0.024(5) -0.003(5) 0.010(4) -0.001(4)
C6B 0.015(4) 0.021(5) 0.029(5) -0.002(4) 0.010(4) -0.001(3)
C9B 0.014(7) 0.044(11) 0.070(11) -0.015(9) 0.021(7) -0.002(7)
C46B 0.015(4) 0.022(5) 0.025(4) 0.001(4) 0.005(3) -0.001(4)
C53A 0.020(6) 0.028(7) 0.018(7) -0.003(6) 0.006(5) 0.000(6)
C20A 0.015(4) 0.021(5) 0.029(5) -0.002(4) 0.010(4) -0.001(3)
C49B 0.017(6) 0.030(8) 0.028(8) 0.003(6) 0.004(6) 0.006(5)
C21A 0.015(6) 0.033(9) 0.050(10) 0.001(7) 0.018(7) -0.001(6)
C13A 0.043(10) 0.042(11) 0.075(15) 0.025(10) 0.025(10) 0.005(8)
C63A 0.025(4) 0.104(13) 0.025(4) -0.001(7) 0.001(4) 0.000(6)
C54B 0.020(6) 0.049(10) 0.019(9) 0.003(7) 0.007(6) 0.001(6)
C37A 0.037(10) 0.094(17) 0.041(9) -0.009(10) 0.033(8) -0.015(12)
C27A 0.022(7) 0.041(11) 0.052(12) -0.018(8) 0.016(7) -0.005(6)
C51A 0.017(7) 0.054(12) 0.035(10) 0.005(8) 0.001(7) 0.001(7)
C1A 0.024(4) 0.017(5) 0.016(5) -0.001(4) 0.008(4) -0.002(4)
C26A 0.024(8) 0.053(11) 0.063(14) -0.031(9) 0.021(9) -0.014(7)
C34A 0.018(4) 0.025(4) 0.019(5) 0.000(4) 0.010(3) 0.001(4)
C57B 0.021(6) 0.037(9) 0.039(10) -0.015(7) 0.007(6) 0.000(6)
C64B 0.010(3) 0.065(11) 0.029(4) -0.004(6) 0.004(3) -0.002(5)
C72B 0.020(7) 0.048(8) 0.023(7) -0.006(6) 0.010(6) 0.008(6)
C28B 0.062(13) 0.040(12) 0.045(10) -0.024(8) 0.036(9) -0.018(9)
C61A 0.025(4) 0.073(9) 0.015(4) -0.007(6) 0.011(4) 0.003(6)
C24A 0.019(8) 0.057(13) 0.116(17) 0.033(13) 0.030(10) 0.008(8)
C12B 0.034(9) 0.037(10) 0.073(14) 0.030(9) 0.034(9) 0.017(7)
C7B 0.024(7) 0.025(8) 0.044(9) -0.009(7) 0.022(7) -0.001(6)
C56B 0.029(8) 0.044(8) 0.018(9) -0.004(7) 0.012(7) 0.008(7)
C52B 0.018(8) 0.069(14) 0.064(13) -0.013(11) -0.013(9) 0.001(9)
C24B 0.027(8) 0.058(13) 0.095(15) 0.036(12) 0.031(9) 0.013(9)
C70B 0.025(9) 0.127(14) 0.028(10) -0.008(10) 0.000(8) -0.011(11)
C26B 0.052(10) 0.027(9) 0.077(15) -0.019(9) 0.042(10) -0.012(8)
C10B 0.031(9) 0.033(8) 0.046(11) -0.012(7) 0.027(9) 0.006(7)
C53B 0.017(6) 0.035(8) 0.021(7) 0.002(6) 0.006(5) 0.005(6)
C63B 0.025(4) 0.104(13) 0.025(4) -0.001(7) 0.001(4) 0.000(6)
C65B 0.022(8) 0.064(9) 0.033(8) 0.001(7) 0.013(7) 0.003(7)
C21B 0.028(7) 0.032(8) 0.039(9) 0.006(7) 0.022(7) -0.001(6)
C60B 0.011(4) 0.044(7) 0.046(7) -0.002(5) 0.008(4) 0.000(5)
C11B 0.025(7) 0.034(9) 0.048(10) 0.015(6) 0.023(7) 0.013(6)
C55A 0.021(7) 0.049(10) 0.021(9) 0.003(7) 0.013(6) 0.002(6)
C38A 0.023(8) 0.033(8) 0.086(16) 0.006(9) 0.032(10) -0.001(7)
C66A 0.033(10) 0.090(12) 0.049(11) -0.008(10) 0.001(9) -0.012(10)
C11A 0.029(8) 0.040(10) 0.059(10) 0.023(8) 0.020(8) 0.001(6)
C73B 0.017(7) 0.062(9) 0.025(8) -0.011(7) 0.004(7) 0.001(7)
C74A 0.024(9) 0.057(10) 0.088(14) 0.009(10) 0.025(10) -0.008(9)
C23A 0.041(11) 0.069(15) 0.068(11) -0.028(10) 0.039(9) -0.026(10)
C75A 0.034(12) 0.068(14) 0.118(17) -0.008(11) 0.031(11) -0.011(10)
C13B 0.029(7) 0.032(10) 0.049(11) 0.015(8) 0.026(7) 0.005(6)
C25B 0.035(8) 0.027(8) 0.049(10) -0.008(7) 0.030(7) -0.005(6)
C66B 0.028(9) 0.082(10) 0.033(9) 0.003(8) 0.005(8) -0.012(8)
C60A 0.026(6) 0.076(9) 0.075(10) 0.038(7) 0.016(6) -0.002(6)
C78A 0.056(14) 0.073(11) 0.11(2) 0.034(12) 0.051(15) 0.026(11)
C75B 0.022(8) 0.046(10) 0.044(9) -0.009(7) 0.008(7) -0.006(8)
C61B 0.025(4) 0.073(9) 0.015(4) -0.007(6) 0.011(4) 0.003(6)
C12A 0.034(8) 0.039(12) 0.103(16) 0.012(11) 0.021(9) -0.009(8)
C8B 0.038(10) 0.063(13) 0.057(10) 0.012(9) 0.038(9) 0.016(9)
C56A 0.032(8) 0.042(9) 0.011(7) 0.000(6) 0.012(6) -0.004(7)
C58A 0.029(5) 0.056(8) 0.066(9) -0.002(6) -0.006(6) 0.000(5)
C52A 0.024(8) 0.030(8) 0.043(10) -0.004(7) 0.011(8) -0.005(6)
C50A 0.020(8) 0.050(12) 0.037(9) -0.003(8) 0.011(7) -0.007(8)
C67A 0.039(12) 0.093(13) 0.085(16) 0.011(11) 0.008(12) -0.012(11)
C51B 0.020(9) 0.077(15) 0.046(10) 0.009(9) 0.014(8) 0.012(9)
C39A 0.024(7) 0.030(7) 0.052(10) -0.009(7) 0.018(7) -0.005(6)
C15B 0.024(4) 0.017(5) 0.016(5) -0.001(4) 0.008(4) -0.002(4)
C35B 0.017(6) 0.026(7) 0.038(8) 0.004(6) 0.015(6) 0.004(5)
C71B 0.066(15) 0.065(11) 0.17(3) 0.018(13) 0.039(17) 0.009(12)
C76A 0.036(12) 0.103(13) 0.098(16) -0.015(13) 0.026(11) -0.015(12)
C68A 0.042(12) 0.081(14) 0.095(15) 0.009(10) 0.020(11) -0.004(11)
C28A 0.031(9) 0.061(12) 0.030(9) -0.027(7) 0.016(8) -0.005(8)
C59B 0.029(5) 0.056(8) 0.066(9) -0.002(6) -0.006(6) 0.000(5)
C42A 0.026(7) 0.043(11) 0.050(11) -0.016(9) 0.015(7) -0.013(7)
C69B 0.038(12) 0.120(15) 0.087(14) -0.055(13) 0.031(11) -0.033(12)
C55B 0.022(7) 0.063(11) 0.018(8) 0.008(8) 0.003(6) 0.011(8)
C78B 0.031(10) 0.063(10) 0.049(13) 0.017(9) 0.002(9) 0.016(9)
C38B 0.036(9) 0.021(8) 0.069(13) 0.010(8) 0.030(9) 0.007(7)
C23B 0.043(10) 0.057(13) 0.056(10) -0.014(9) 0.039(9) -0.023(9)
C22B 0.032(9) 0.038(8) 0.040(11) 0.010(8) 0.017(9) -0.005(7)
C8A 0.060(14) 0.18(3) 0.097(16) 0.087(18) 0.060(12) 0.080(17)
C27B 0.039(8) 0.042(12) 0.069(13) -0.007(10) 0.031(8) 0.008(7)
C70A 0.028(9) 0.098(12) 0.038(10) 0.004(9) 0.013(8) -0.009(9)
C14B 0.028(8) 0.049(11) 0.037(9) 0.013(7) 0.018(8) 0.007(8)
C37B 0.026(8) 0.035(10) 0.047(9) 0.001(7) 0.023(7) 0.002(7)
C59A 0.036(5) 0.046(7) 0.078(9) -0.011(6) 0.000(5) -0.001(5)
C50B 0.033(9) 0.036(9) 0.062(13) 0.017(8) 0.004(9) 0.009(7)
C10A 0.027(9) 0.077(11) 0.050(13) -0.024(10) 0.011(9) 0.011(9)
C36B 0.019(6) 0.040(11) 0.044(10) 0.010(8) 0.010(6) 0.012(6)
C68B 0.047(14) 0.086(16) 0.139(18) -0.012(11) 0.042(14) -0.016(12)
C69A 0.053(14) 0.091(12) 0.076(14) -0.012(11) 0.025(11) -0.006(12)
C40A 0.033(9) 0.040(10) 0.070(13) -0.016(9) 0.026(9) -0.007(8)
C41A 0.035(9) 0.041(11) 0.060(11) 0.003(8) 0.025(8) -0.010(8)
C42B 0.017(12) 0.07(3) 0.039(14) 0.011(15) 0.013(11) 0.008(14)
C41B 0.014(15) 0.049(14) 0.06(3) 0.006(14) 0.028(17) 0.000(12)
C58B 0.036(5) 0.046(7) 0.078(9) -0.011(6) 0.000(5) -0.001(5)
C40B 0.021(16) 0.07(2) 0.045(17) -0.020(17) 0.029(14) -0.017(16)
C62B 0.032(5) 0.106(12) 0.024(5) -0.001(6) 0.003(4) 0.000(6)
C62A 0.032(5) 0.106(12) 0.024(5) -0.001(6) 0.003(4) 0.000(6)
C71A 0.051(12) 0.086(12) 0.12(2) 0.007(13) 0.022(14) -0.011(12)
C67B 0.026(6) 0.076(9) 0.075(10) 0.038(7) 0.016(6) -0.002(6)
C40' 0.021(14) 0.06(3) 0.029(10) 0.010(14) 0.017(10) 0.002(17)
C42' 0.026(17) 0.051(13) 0.04(2) 0.005(13) 0.026(16) 0.012(11)
C41' 0.023(13) 0.056(18) 0.041(19) -0.002(17) 0.012(14) -0.011(14)
_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
Np1 Se1A 3.1289(15) . ?
Np1 Se2A 3.2287(17) . ?
Np1 O4A 2.214(10) . ?
Np1 O2A 2.228(11) . ?
Np1 O3A 2.168(9) . ?
Np1 O6A 2.488(11) . ?
Np1 O5A 2.490(9) . ?
Np1 O1A 2.207(11) . ?
Np2 Se2B 3.2303(16) . ?
Np2 Se1B 3.1154(15) . ?
Np2 O1B 2.223(10) . ?
Np2 O4B 2.199(10) . ?
Np2 O3B 2.167(9) . ?
Np2 O5B 2.510(11) . ?
Np2 O2B 2.215(11) . ?
Np2 O6B 2.490(10) . ?
Se1A C2A 1.926(15) . ?
Se1A C16A 1.919(14) . ?
Se2A C30A 1.925(14) . ?
Se2A C44A 1.928(14) . ?
Se2B C34B 1.938(14) . ?
Se2B C44B 1.934(14) . ?
Se1B C2B 1.910(15) . ?
Se1B C16B 1.921(15) . ?
O4A C43A 1.315(16) . ?
O2A C15A 1.348(17) . ?
O1B C1B 1.347(16) . ?
O4B C43B 1.330(16) . ?
C32A C31A 1.380(19) . ?
C32A C35A 1.554(17) . ?
C32A C33A 1.40(2) . ?
O3B C29B 1.363(14) . ?
O3A C29A 1.358(15) . ?
C15A C16A 1.38(2) . ?
C15A C20A 1.41(2) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.415(19) . ?
C17A C18A 1.38(2) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.407(18) . ?
C2A C3A 1.390(19) . ?
C2A C1A 1.39(2) . ?
O5B C57B 1.426(18) . ?
O5B C60B 1.478(17) . ?
C4A C5A 1.38(2) . ?
C4A C3A 1.37(2) . ?
C4A C7A 1.56(2) . ?
C33B H33B 0.9300 . ?
C33B C32B 1.361(19) . ?
C33B C34B 1.430(18) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.40(2) . ?
C31B C30B 1.411(19) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.419(19) . ?
C3B C4B 1.38(2) . ?
C30A C29A 1.40(2) . ?
O6A C57A 1.481(16) . ?
O6A C60A 1.44(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.39(2) . ?
O5A C64A 1.470(15) . ?
O5A C61A 1.454(17) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.39(2) . ?
C19A C20A 1.408(19) . ?
C45B H45B 0.9300 . ?
C45B C44B 1.398(18) . ?
C45B C46B 1.36(2) . ?
C32B C39B 1.545(17) . ?
C44A C45A 1.394(18) . ?
C44A C43A 1.397(19) . ?
C47A H47A 0.9300 . ?
C47A C46A 1.40(2) . ?
C47A C48A 1.399(19) . ?
C34B C29B 1.38(2) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.38(2) . ?
C29A C34A 1.393(19) . ?
C44B C43B 1.386(19) . ?
C74B H74B 0.9300 . ?
C74B C73B 1.39(3) . ?
C74B C75B 1.39(2) . ?
C6A C1A 1.45(2) . ?
C6A C11A 1.52(2) . ?
O2B C15B 1.316(17) . ?
C3A H3A 0.9300 . ?
C48B C47B 1.389(19) . ?
C48B C43B 1.42(2) . ?
C48B C53B 1.54(2) . ?
C35A C36A 1.49(2) . ?
C35A C37A 1.53(2) . ?
C35A C38A 1.53(2) . ?
C76B H76B 0.9300 . ?
C76B C77B 1.36(3) . ?
C76B C75B 1.37(2) . ?
C18A C21A 1.54(2) . ?
C46A C49A 1.536(18) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.40(2) . ?
C5B C6B 1.379(19) . ?
O6B C64B 1.471(16) . ?
O6B C61B 1.445(17) . ?
O1A C1A 1.316(17) . ?
C73A H73A 0.9300 . ?
C73A C72A 1.45(3) . ?
C73A C74A 1.33(3) . ?
C47B H47B 0.9300 . ?
C47B C46B 1.399(19) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.37(2) . ?
C19B C20B 1.39(2) . ?
C29B C30B 1.402(19) . ?
C43A C48A 1.42(2) . ?
C48A C53A 1.55(2) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.38(2) . ?
C17B C16B 1.38(2) . ?
C39B C42B 1.61(4) . ?
C39B C41B 1.53(4) . ?
C39B C40B 1.44(4) . ?
C39B C40' 1.61(3) . ?
C39B C42' 1.53(4) . ?
C39B C41' 1.45(4) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C14A C11A 1.48(3) . ?
C49A C51A 1.52(2) . ?
C49A C52A 1.50(2) . ?
C49A C50A 1.52(2) . ?
C18B C21B 1.55(2) . ?
C1B C2B 1.39(2) . ?
C1B C6B 1.40(2) . ?
C77B H77B 0.9300 . ?
C77B C72B 1.40(2) . ?
C25A C20A 1.53(2) . ?
C25A C27A 1.55(2) . ?
C25A C26A 1.54(2) . ?
C25A C28A 1.52(3) . ?
C20B C25B 1.54(2) . ?
C20B C15B 1.44(2) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A C58A 1.53(3) . ?
C16B C15B 1.41(2) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C22A C21A 1.54(2) . ?
C30B C35B 1.55(2) . ?
C7A C9A 1.53(3) . ?
C7A C8A 1.51(3) . ?
C7A C10A 1.52(3) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C54A C53A 1.52(2) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C65A C66A 1.38(3) . ?
C65A C70A 1.41(3) . ?
C65A C71A 1.48(3) . ?
C77A H77A 0.9300 . ?
C77A C72A 1.35(3) . ?
C77A C76A 1.48(3) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C72A C78A 1.40(3) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C64A C63A 1.51(2) . ?
C4B C7B 1.55(2) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.414(19) . ?
C6B C11B 1.54(2) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C7B 1.54(2) . ?
C46B C49B 1.546(19) . ?
C53A C55A 1.554(19) . ?
C53A C56A 1.53(2) . ?
C49B C52B 1.54(2) . ?
C49B C51B 1.55(2) . ?
C49B C50B 1.50(2) . ?
C21A C24A 1.55(2) . ?
C21A C23A 1.51(3) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A C11A 1.55(2) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C62A 1.58(3) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C54B C53B 1.541(19) . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C34A C39A 1.52(2) . ?
C57B H57A 0.9700 . ?
C57B H57B 0.9700 . ?
C57B C58B 1.46(2) . ?
C64B H64A 0.9700 . ?
C64B H64B 0.9700 . ?
C64B C63B 1.52(2) . ?
C72B C73B 1.37(2) . ?
C72B C78B 1.44(3) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C28B C25B 1.52(2) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.50(2) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12B C11B 1.53(2) . ?
C7B C10B 1.54(2) . ?
C7B C8B 1.49(2) . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C56B C53B 1.53(2) . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C24B C21B 1.51(2) . ?
C70B H70B 0.9300 . ?
C70B C65B 1.38(3) . ?
C70B C69B 1.40(3) . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C26B C25B 1.53(2) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C53B C55B 1.54(2) . ?
C63B H63A 0.9700 . ?
C63B H63B 0.9700 . ?
C63B C62B 1.51(3) . ?
C65B C66B 1.36(2) . ?
C65B C71B 1.47(3) . ?
C21B C23B 1.53(2) . ?
C21B C22B 1.53(2) . ?
C60B H60A 0.9700 . ?
C60B H60B 0.9700 . ?
C60B C59B 1.51(3) . ?
C11B C13B 1.53(2) . ?
C11B C14B 1.54(2) . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.33(3) . ?
C11A C12A 1.56(2) . ?
C73B H73B 0.9300 . ?
C74A H74A 0.9300 . ?
C74A C75A 1.40(3) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C75A H75A 0.9300 . ?
C75A C76A 1.28(3) . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C25B C27B 1.56(2) . ?
C66B H66B 0.9300 . ?
C66B C67B 1.35(3) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C59A 1.48(2) . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C75B H75B 0.9300 . ?
C61B H61A 0.9700 . ?
C61B H61B 0.9700 . ?
C61B C62B 1.51(2) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C58A C59A 1.43(3) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C67A H67A 0.9300 . ?
C67A C68A 1.37(3) . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C39A C42A 1.57(2) . ?
C39A C40A 1.52(2) . ?
C39A C41A 1.50(2) . ?
C35B C38B 1.52(2) . ?
C35B C37B 1.51(2) . ?
C35B C36B 1.54(2) . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
C76A H76A 0.9300 . ?
C68A H68A 0.9300 . ?
C68A C69A 1.35(3) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C59B H59A 0.9700 . ?
C59B H59B 0.9700 . ?
C59B C58B 1.38(3) . ?
C42A H42G 0.9600 . ?
C42A H42H 0.9600 . ?
C42A H42I 0.9600 . ?
C69B H69B 0.9300 . ?
C69B C68B 1.33(4) . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C78B H78A 0.9600 . ?
C78B H78B 0.9600 . ?
C78B H78C 0.9600 . ?
C38B H38A 0.9600 . ?
C38B H38B 0.9600 . ?
C38B H38C 0.9600 . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C70A H70A 0.9300 . ?
C70A C69A 1.40(3) . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9600 . ?
C37B H37C 0.9600 . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C36B H36A 0.9600 . ?
C36B H36B 0.9600 . ?
C36B H36C 0.9600 . ?
C68B H68B 0.9300 . ?
C68B C67B 1.37(3) . ?
C69A H69A 0.9300 . ?
C40A H40G 0.9600 . ?
C40A H40H 0.9600 . ?
C40A H40I 0.9600 . ?
C41A H41G 0.9600 . ?
C41A H41H 0.9600 . ?
C41A H41I 0.9600 . ?
C42B H42A 0.9600 . ?
C42B H42B 0.9600 . ?
C42B H42C 0.9600 . ?
C41B H41A 0.9600 . ?
C41B H41B 0.9600 . ?
C41B H41C 0.9600 . ?
C58B H58A 0.9700 . ?
C58B H58B 0.9700 . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C62B H62A 0.9700 . ?
C62B H62B 0.9700 . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C67B H67B 0.9300 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1A Np1 Se2A 139.12(5) . . ?
O4A Np1 Se1A 80.1(3) . . ?
O4A Np1 Se2A 64.3(3) . . ?
O4A Np1 O2A 139.0(4) . . ?
O4A Np1 O6A 74.0(4) . . ?
O4A Np1 O5A 137.5(4) . . ?
O2A Np1 Se1A 65.8(3) . . ?
O2A Np1 Se2A 154.7(3) . . ?
O2A Np1 O6A 77.0(4) . . ?
O2A Np1 O5A 80.9(4) . . ?
O3A Np1 Se1A 151.8(3) . . ?
O3A Np1 Se2A 64.0(3) . . ?
O3A Np1 O4A 107.4(4) . . ?
O3A Np1 O2A 94.3(4) . . ?
O3A Np1 O6A 78.4(4) . . ?
O3A Np1 O5A 75.4(3) . . ?
O3A Np1 O1A 140.7(4) . . ?
O6A Np1 Se1A 77.8(2) . . ?
O6A Np1 Se2A 108.7(2) . . ?
O6A Np1 O5A 144.1(4) . . ?
O5A Np1 Se1A 117.87(19) . . ?
O5A Np1 Se2A 81.1(2) . . ?
O1A Np1 Se1A 66.4(3) . . ?
O1A Np1 Se2A 88.3(2) . . ?
O1A Np1 O4A 81.7(4) . . ?
O1A Np1 O2A 103.2(4) . . ?
O1A Np1 O6A 139.5(4) . . ?
O1A Np1 O5A 73.1(4) . . ?
Se1B Np2 Se2B 139.94(4) . . ?
O1B Np2 Se2B 154.0(3) . . ?
O1B Np2 Se1B 66.0(3) . . ?
O1B Np2 O5B 76.4(4) . . ?
O1B Np2 O6B 81.3(4) . . ?
O4B Np2 Se2B 64.7(3) . . ?
O4B Np2 Se1B 79.4(3) . . ?
O4B Np2 O1B 138.2(4) . . ?
O4B Np2 O5B 73.2(4) . . ?
O4B Np2 O2B 81.8(4) . . ?
O4B Np2 O6B 138.2(4) . . ?
O3B Np2 Se2B 63.9(3) . . ?
O3B Np2 Se1B 149.8(3) . . ?
O3B Np2 O1B 92.8(4) . . ?
O3B Np2 O4B 107.8(4) . . ?
O3B Np2 O5B 77.8(4) . . ?
O3B Np2 O2B 143.0(4) . . ?
O3B Np2 O6B 75.9(3) . . ?
O5B Np2 Se2B 107.4(2) . . ?
O5B Np2 Se1B 76.4(2) . . ?
O2B Np2 Se2B 90.8(3) . . ?
O2B Np2 Se1B 66.1(3) . . ?
O2B Np2 O1B 103.4(4) . . ?
O2B Np2 O5B 138.1(4) . . ?
O2B Np2 O6B 74.0(4) . . ?
O6B Np2 Se2B 81.9(2) . . ?
O6B Np2 Se1B 118.8(2) . . ?
O6B Np2 O5B 144.3(4) . . ?
C2A Se1A Np1 93.2(4) . . ?
C16A Se1A Np1 92.8(4) . . ?
C16A Se1A C2A 98.5(6) . . ?
C30A Se2A Np1 91.6(4) . . ?
C30A Se2A C44A 102.9(6) . . ?
C44A Se2A Np1 91.5(4) . . ?
C34B Se2B Np2 91.7(4) . . ?
C44B Se2B Np2 91.5(4) . . ?
C44B Se2B C34B 104.4(6) . . ?
C2B Se1B Np2 92.9(5) . . ?
C2B Se1B C16B 98.3(6) . . ?
C16B Se1B Np2 94.0(4) . . ?
C43A O4A Np1 143.0(9) . . ?
C15A O2A Np1 140.2(9) . . ?
C1B O1B Np2 139.9(9) . . ?
C43B O4B Np2 143.1(9) . . ?
C31A C32A C35A 122.8(14) . . ?
C31A C32A C33A 117.8(12) . . ?
C33A C32A C35A 119.4(13) . . ?
C29B O3B Np2 143.8(9) . . ?
C29A O3A Np1 144.6(9) . . ?
O2A C15A C16A 118.6(13) . . ?
O2A C15A C20A 121.9(13) . . ?
C16A C15A C20A 119.5(13) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C18A C17A C16A 120.5(14) . . ?
C32A C31A H31A 120.2 . . ?
C32A C31A C30A 119.5(14) . . ?
C30A C31A H31A 120.2 . . ?
C3A C2A Se1A 119.5(12) . . ?
C3A C2A C1A 123.6(14) . . ?
C1A C2A Se1A 116.8(11) . . ?
C57B O5B Np2 130.4(8) . . ?
C57B O5B C60B 107.5(11) . . ?
C60B O5B Np2 122.0(9) . . ?
C5A C4A C7A 120.5(14) . . ?
C3A C4A C5A 118.6(13) . . ?
C3A C4A C7A 120.8(14) . . ?
C32B C33B H33B 120.5 . . ?
C32B C33B C34B 118.9(14) . . ?
C34B C33B H33B 120.5 . . ?
C32B C31B H31B 118.0 . . ?
C32B C31B C30B 124.0(14) . . ?
C30B C31B H31B 118.0 . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C4B C3B C2B 119.5(14) . . ?
C31A C30A Se2A 120.0(11) . . ?
C29A C30A Se2A 118.2(9) . . ?
C29A C30A C31A 121.7(13) . . ?
C57A O6A Np1 122.0(9) . . ?
C60A O6A Np1 129.4(9) . . ?
C60A O6A C57A 108.6(12) . . ?
C4A C5A H5A 117.9 . . ?
C4A C5A C6A 124.1(15) . . ?
C6A C5A H5A 117.9 . . ?
C64A O5A Np1 119.1(8) . . ?
C61A O5A Np1 130.8(7) . . ?
C61A O5A C64A 110.1(10) . . ?
C18A C19A H19A 117.0 . . ?
C18A C19A C20A 125.9(14) . . ?
C20A C19A H19A 117.0 . . ?
C44B C45B H45B 119.8 . . ?
C46B C45B H45B 119.8 . . ?
C46B C45B C44B 120.3(13) . . ?
C33B C32B C31B 118.0(12) . . ?
C33B C32B C39B 121.4(14) . . ?
C31B C32B C39B 120.6(13) . . ?
C45A C44A Se2A 119.9(11) . . ?
C45A C44A C43A 122.9(13) . . ?
C43A C44A Se2A 117.1(10) . . ?
C46A C47A H47A 118.0 . . ?
C48A C47A H47A 118.0 . . ?
C48A C47A C46A 124.0(14) . . ?
C33B C34B Se2B 120.0(11) . . ?
C29B C34B Se2B 116.9(9) . . ?
C29B C34B C33B 122.8(13) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0(13) . . ?
C46A C45A H45A 120.0 . . ?
O3A C29A C30A 118.4(12) . . ?
O3A C29A C34A 121.4(12) . . ?
C34A C29A C30A 120.1(11) . . ?
C45B C44B Se2B 120.5(11) . . ?
C43B C44B Se2B 117.1(10) . . ?
C43B C44B C45B 122.2(13) . . ?
C73B C74B H74B 120.5 . . ?
C73B C74B C75B 119.0(17) . . ?
C75B C74B H74B 120.5 . . ?
C5A C6A C1A 117.1(14) . . ?
C5A C6A C11A 122.9(14) . . ?
C1A C6A C11A 120.0(13) . . ?
C15B O2B Np2 141.5(10) . . ?
C15A C16A Se1A 119.3(10) . . ?
C15A C16A C17A 121.7(14) . . ?
C17A C16A Se1A 118.9(11) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.2(15) . . ?
C4A C3A H3A 120.4 . . ?
C47B C48B C43B 116.3(13) . . ?
C47B C48B C53B 122.6(13) . . ?
C43B C48B C53B 121.1(12) . . ?
C36A C35A C32A 110.6(13) . . ?
C36A C35A C37A 109.0(15) . . ?
C36A C35A C38A 108.4(15) . . ?
C37A C35A C32A 109.6(13) . . ?
C38A C35A C32A 111.3(13) . . ?
C38A C35A C37A 108.0(15) . . ?
C77B C76B H76B 118.9 . . ?
C77B C76B C75B 122.3(18) . . ?
C75B C76B H76B 118.9 . . ?
C17A C18A C19A 115.9(13) . . ?
C17A C18A C21A 120.5(14) . . ?
C19A C18A C21A 123.5(14) . . ?
C47A C46A C49A 120.1(13) . . ?
C45A C46A C47A 117.3(13) . . ?
C45A C46A C49A 122.6(13) . . ?
C4B C5B H5B 117.2 . . ?
C6B C5B H5B 117.2 . . ?
C6B C5B C4B 125.6(15) . . ?
C64B O6B Np2 118.5(8) . . ?
C61B O6B Np2 131.8(8) . . ?
C61B O6B C64B 109.7(11) . . ?
C1A O1A Np1 140.4(10) . . ?
C72A C73A H73A 121.3 . . ?
C74A C73A H73A 121.3 . . ?
C74A C73A C72A 117(2) . . ?
C48B C47B H47B 117.5 . . ?
C48B C47B C46B 124.9(13) . . ?
C46B C47B H47B 117.5 . . ?
C18B C19B H19B 117.8 . . ?
C18B C19B C20B 124.3(15) . . ?
C20B C19B H19B 117.8 . . ?
O3B C29B C34B 120.1(12) . . ?
O3B C29B C30B 121.0(12) . . ?
C34B C29B C30B 118.9(11) . . ?
O4A C43A C44A 120.7(13) . . ?
O4A C43A C48A 121.6(13) . . ?
C44A C43A C48A 117.6(12) . . ?
C47A C48A C43A 117.6(13) . . ?
C47A C48A C53A 122.6(13) . . ?
C43A C48A C53A 119.8(12) . . ?
C18B C17B H17B 119.8 . . ?
C18B C17B C16B 120.4(15) . . ?
C16B C17B H17B 119.8 . . ?
C32B C39B C42B 107.6(15) . . ?
C32B C39B C40' 107.4(16) . . ?
C41B C39B C32B 113.0(17) . . ?
C41B C39B C42B 101(2) . . ?
C40B C39B C32B 112.4(17) . . ?
C40B C39B C42B 108(2) . . ?
C40B C39B C41B 114(2) . . ?
C42' C39B C32B 111.4(17) . . ?
C42' C39B C40' 103(2) . . ?
C41' C39B C32B 110.0(19) . . ?
C41' C39B C40' 114(2) . . ?
C41' C39B C42' 111(2) . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
C51A C49A C46A 110.0(13) . . ?
C51A C49A C50A 108.1(13) . . ?
C52A C49A C46A 110.0(12) . . ?
C52A C49A C51A 110.3(14) . . ?
C52A C49A C50A 106.8(13) . . ?
C50A C49A C46A 111.6(13) . . ?
C19B C18B C17B 117.5(14) . . ?
C19B C18B C21B 121.8(14) . . ?
C17B C18B C21B 120.7(14) . . ?
O1B C1B C2B 118.4(13) . . ?
O1B C1B C6B 122.8(13) . . ?
C2B C1B C6B 118.8(13) . . ?
C76B C77B H77B 119.8 . . ?
C76B C77B C72B 120.4(18) . . ?
C72B C77B H77B 119.8 . . ?
C20A C25A C27A 109.6(14) . . ?
C20A C25A C26A 112.2(13) . . ?
C26A C25A C27A 106.6(14) . . ?
C28A C25A C20A 110.9(15) . . ?
C28A C25A C27A 109.1(14) . . ?
C28A C25A C26A 108.2(15) . . ?
C19B C20B C25B 120.8(14) . . ?
C19B C20B C15B 118.5(14) . . ?
C15B C20B C25B 120.3(13) . . ?
O4B C43B C44B 121.2(13) . . ?
O4B C43B C48B 120.2(12) . . ?
C44B C43B C48B 118.5(13) . . ?
O6A C57A H57C 110.6 . . ?
O6A C57A H57D 110.6 . . ?
O6A C57A C58A 105.5(13) . . ?
H57C C57A H57D 108.8 . . ?
C58A C57A H57C 110.6 . . ?
C58A C57A H57D 110.6 . . ?
C3B C2B Se1B 118.5(11) . . ?
C1B C2B Se1B 119.4(10) . . ?
C1B C2B C3B 122.1(14) . . ?
C17B C16B Se1B 120.2(12) . . ?
C17B C16B C15B 123.3(14) . . ?
C15B C16B Se1B 116.5(11) . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
C31B C30B C35B 120.9(13) . . ?
C29B C30B C31B 117.1(13) . . ?
C29B C30B C35B 122.0(12) . . ?
C9A C7A C4A 108.9(15) . . ?
C8A C7A C4A 112.7(14) . . ?
C8A C7A C9A 108.5(19) . . ?
C8A C7A C10A 108.9(19) . . ?
C10A C7A C4A 109.0(15) . . ?
C10A C7A C9A 108.7(15) . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C66A C65A C70A 115(2) . . ?
C66A C65A C71A 122(2) . . ?
C70A C65A C71A 123(2) . . ?
C72A C77A H77A 120.8 . . ?
C72A C77A C76A 118(2) . . ?
C76A C77A H77A 120.8 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C77A C72A C73A 120(2) . . ?
C77A C72A C78A 120(2) . . ?
C78A C72A C73A 121(2) . . ?
O5A C64A H64C 110.9 . . ?
O5A C64A H64D 110.9 . . ?
O5A C64A C63A 104.3(11) . . ?
H64C C64A H64D 108.9 . . ?
C63A C64A H64C 110.9 . . ?
C63A C64A H64D 110.9 . . ?
C3B C4B C5B 116.6(13) . . ?
C3B C4B C7B 120.6(15) . . ?
C5B C4B C7B 122.7(14) . . ?
C32A C33A H33A 118.0 . . ?
C32A C33A C34A 124.0(14) . . ?
C34A C33A H33A 118.0 . . ?
C5B C6B C1B 117.1(14) . . ?
C5B C6B C11B 121.8(14) . . ?
C1B C6B C11B 121.1(12) . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
C45B C46B C47B 117.0(13) . . ?
C45B C46B C49B 122.8(13) . . ?
C47B C46B C49B 120.1(13) . . ?
C48A C53A C55A 109.3(12) . . ?
C54A C53A C48A 110.6(12) . . ?
C54A C53A C55A 109.9(12) . . ?
C54A C53A C56A 109.4(12) . . ?
C56A C53A C48A 111.4(11) . . ?
C56A C53A C55A 106.2(12) . . ?
C15A C20A C25A 122.2(13) . . ?
C19A C20A C15A 115.9(14) . . ?
C19A C20A C25A 121.9(14) . . ?
C46B C49B C51B 110.5(13) . . ?
C52B C49B C46B 108.9(13) . . ?
C52B C49B C51B 106.7(15) . . ?
C50B C49B C46B 110.4(12) . . ?
C50B C49B C52B 112.8(16) . . ?
C50B C49B C51B 107.4(15) . . ?
C18A C21A C24A 107.1(14) . . ?
C22A C21A C18A 111.5(13) . . ?
C22A C21A C24A 108.0(15) . . ?
C23A C21A C18A 111.4(14) . . ?
C23A C21A C22A 110.0(15) . . ?
C23A C21A C24A 108.7(16) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
C64A C63A H63C 111.3 . . ?
C64A C63A H63D 111.3 . . ?
C64A C63A C62A 102.2(14) . . ?
H63C C63A H63D 109.2 . . ?
C62A C63A H63C 111.3 . . ?
C62A C63A H63D 111.3 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C2A C1A C6A 116.3(13) . . ?
O1A C1A C2A 122.0(14) . . ?
O1A C1A C6A 121.7(13) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C34A C33A 116.5(13) . . ?
C29A C34A C39A 121.4(12) . . ?
C33A C34A C39A 122.0(13) . . ?
O5B C57B H57A 110.0 . . ?
O5B C57B H57B 110.0 . . ?
O5B C57B C58B 108.3(13) . . ?
H57A C57B H57B 108.4 . . ?
C58B C57B H57A 110.0 . . ?
C58B C57B H57B 110.0 . . ?
O6B C64B H64A 110.9 . . ?
O6B C64B H64B 110.9 . . ?
O6B C64B C63B 104.1(12) . . ?
H64A C64B H64B 108.9 . . ?
C63B C64B H64A 110.9 . . ?
C63B C64B H64B 110.9 . . ?
C77B C72B C78B 121.0(18) . . ?
C73B C72B C77B 117.5(18) . . ?
C73B C72B C78B 121.5(17) . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C25B C28B H28A 109.5 . . ?
C25B C28B H28B 109.5 . . ?
C25B C28B H28C 109.5 . . ?
O5A C61A H61C 110.5 . . ?
O5A C61A H61D 110.5 . . ?
O5A C61A C62A 106.3(12) . . ?
H61C C61A H61D 108.7 . . ?
C62A C61A H61C 110.5 . . ?
C62A C61A H61D 110.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C9B C7B C4B 107.8(13) . . ?
C10B C7B C4B 110.4(13) . . ?
C10B C7B C9B 107.9(15) . . ?
C8B C7B C4B 112.5(14) . . ?
C8B C7B C9B 108.8(15) . . ?
C8B C7B C10B 109.2(14) . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C53B C56B H56A 109.5 . . ?
C53B C56B H56B 109.5 . . ?
C53B C56B H56C 109.5 . . ?
C49B C52B H52A 109.5 . . ?
C49B C52B H52B 109.5 . . ?
C49B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
C65B C70B H70B 120.3 . . ?
C65B C70B C69B 119(2) . . ?
C69B C70B H70B 120.3 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
C7B C10B H10A 109.5 . . ?
C7B C10B H10B 109.5 . . ?
C7B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C48B C53B C55B 111.9(12) . . ?
C54B C53B C48B 108.9(12) . . ?
C54B C53B C55B 107.4(13) . . ?
C56B C53B C48B 110.2(12) . . ?
C56B C53B C54B 110.3(12) . . ?
C56B C53B C55B 108.1(13) . . ?
C64B C63B H63A 111.2 . . ?
C64B C63B H63B 111.2 . . ?
H63A C63B H63B 109.1 . . ?
C62B C63B C64B 103.0(14) . . ?
C62B C63B H63A 111.2 . . ?
C62B C63B H63B 111.2 . . ?
C70B C65B C71B 121(2) . . ?
C66B C65B C70B 118(2) . . ?
C66B C65B C71B 121(2) . . ?
C24B C21B C18B 109.2(14) . . ?
C24B C21B C23B 108.6(16) . . ?
C24B C21B C22B 109.1(15) . . ?
C23B C21B C18B 111.0(14) . . ?
C22B C21B C18B 111.4(13) . . ?
C22B C21B C23B 107.4(14) . . ?
O5B C60B H60A 110.6 . . ?
O5B C60B H60B 110.6 . . ?
O5B C60B C59B 105.7(13) . . ?
H60A C60B H60B 108.7 . . ?
C59B C60B H60A 110.6 . . ?
C59B C60B H60B 110.6 . . ?
C12B C11B C6B 112.2(13) . . ?
C12B C11B C13B 106.9(15) . . ?
C12B C11B C14B 108.5(16) . . ?
C13B C11B C6B 109.8(15) . . ?
C13B C11B C14B 108.7(13) . . ?
C14B C11B C6B 110.6(14) . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C65A C66A H66A 118.5 . . ?
C67A C66A C65A 123(2) . . ?
C67A C66A H66A 118.5 . . ?
C6A C11A C13A 110.8(14) . . ?
C6A C11A C12A 107.0(16) . . ?
C14A C11A C6A 114.6(16) . . ?
C14A C11A C13A 108.3(16) . . ?
C14A C11A C12A 110.0(16) . . ?
C13A C11A C12A 105.9(16) . . ?
C74B C73B H73B 118.9 . . ?
C72B C73B C74B 122.1(17) . . ?
C72B C73B H73B 118.9 . . ?
C73A C74A H74A 117.8 . . ?
C73A C74A C75A 124(3) . . ?
C75A C74A H74A 117.8 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C74A C75A H75A 120.6 . . ?
C76A C75A C74A 119(3) . . ?
C76A C75A H75A 120.6 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C20B C25B C27B 106.3(14) . . ?
C28B C25B C20B 112.9(14) . . ?
C28B C25B C26B 108.2(16) . . ?
C28B C25B C27B 109.1(14) . . ?
C26B C25B C20B 112.0(13) . . ?
C26B C25B C27B 108.2(15) . . ?
C65B C66B H66B 119.4 . . ?
C67B C66B C65B 121(2) . . ?
C67B C66B H66B 119.4 . . ?
O6A C60A H60C 110.5 . . ?
O6A C60A H60D 110.5 . . ?
O6A C60A C59A 106.1(14) . . ?
H60C C60A H60D 108.7 . . ?
C59A C60A H60C 110.5 . . ?
C59A C60A H60D 110.5 . . ?
C72A C78A H78D 109.5 . . ?
C72A C78A H78E 109.5 . . ?
C72A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C74B C75B H75B 120.7 . . ?
C76B C75B C74B 118.7(19) . . ?
C76B C75B H75B 120.7 . . ?
O6B C61B H61A 110.6 . . ?
O6B C61B H61B 110.6 . . ?
O6B C61B C62B 105.5(12) . . ?
H61A C61B H61B 108.8 . . ?
C62B C61B H61A 110.6 . . ?
C62B C61B H61B 110.6 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C53A C56A H56D 109.5 . . ?
C53A C56A H56E 109.5 . . ?
C53A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C57A C58A H58C 110.9 . . ?
C57A C58A H58D 110.9 . . ?
H58C C58A H58D 108.9 . . ?
C59A C58A C57A 104.2(16) . . ?
C59A C58A H58C 110.9 . . ?
C59A C58A H58D 110.9 . . ?
C49A C52A H52D 109.5 . . ?
C49A C52A H52E 109.5 . . ?
C49A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C66A C67A H67A 118.3 . . ?
C66A C67A C68A 123(3) . . ?
C68A C67A H67A 118.3 . . ?
C49B C51B H51A 109.5 . . ?
C49B C51B H51B 109.5 . . ?
C49B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C34A C39A C42A 108.4(14) . . ?
C40A C39A C34A 112.4(13) . . ?
C40A C39A C42A 106.5(14) . . ?
C41A C39A C34A 111.8(14) . . ?
C41A C39A C42A 109.6(13) . . ?
C41A C39A C40A 108.0(15) . . ?
O2B C15B C20B 124.0(14) . . ?
O2B C15B C16B 120.6(14) . . ?
C16B C15B C20B 115.4(13) . . ?
C38B C35B C30B 113.0(11) . . ?
C38B C35B C36B 107.8(14) . . ?
C37B C35B C30B 109.6(13) . . ?
C37B C35B C38B 107.1(14) . . ?
C37B C35B C36B 110.0(12) . . ?
C36B C35B C30B 109.2(13) . . ?
C65B C71B H71D 109.5 . . ?
C65B C71B H71E 109.5 . . ?
C65B C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C77A C76A H76A 119.3 . . ?
C75A C76A C77A 121(3) . . ?
C75A C76A H76A 119.3 . . ?
C67A C68A H68A 121.8 . . ?
C69A C68A C67A 116(3) . . ?
C69A C68A H68A 121.8 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C60B C59B H59A 110.2 . . ?
C60B C59B H59B 110.2 . . ?
H59A C59B H59B 108.5 . . ?
C58B C59B C60B 107.8(16) . . ?
C58B C59B H59A 110.2 . . ?
C58B C59B H59B 110.2 . . ?
C39A C42A H42G 109.5 . . ?
C39A C42A H42H 109.5 . . ?
C39A C42A H42I 109.5 . . ?
H42G C42A H42H 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C70B C69B H69B 119.2 . . ?
C68B C69B C70B 122(3) . . ?
C68B C69B H69B 119.2 . . ?
C53B C55B H55A 109.5 . . ?
C53B C55B H55B 109.5 . . ?
C53B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C72B C78B H78A 109.5 . . ?
C72B C78B H78B 109.5 . . ?
C72B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
C35B C38B H38A 109.5 . . ?
C35B C38B H38B 109.5 . . ?
C35B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
C21B C23B H23A 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C21B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C25B C27B H27A 109.5 . . ?
C25B C27B H27B 109.5 . . ?
C25B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C65A C70A H70A 119.6 . . ?
C69A C70A C65A 121(2) . . ?
C69A C70A H70A 119.6 . . ?
C11B C14B H14A 109.5 . . ?
C11B C14B H14B 109.5 . . ?
C11B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C35B C37B H37A 109.5 . . ?
C35B C37B H37B 109.5 . . ?
C35B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C60A C59A H59C 110.1 . . ?
C60A C59A H59D 110.1 . . ?
C58A C59A C60A 108.1(17) . . ?
C58A C59A H59C 110.1 . . ?
C58A C59A H59D 110.1 . . ?
H59C C59A H59D 108.4 . . ?
C49B C50B H50A 109.5 . . ?
C49B C50B H50B 109.5 . . ?
C49B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C69B C68B H68B 121.1 . . ?
C69B C68B C67B 118(3) . . ?
C67B C68B H68B 121.1 . . ?
C68A C69A C70A 122(3) . . ?
C68A C69A H69A 119.1 . . ?
C70A C69A H69A 119.1 . . ?
C39A C40A H40G 109.5 . . ?
C39A C40A H40H 109.5 . . ?
C39A C40A H40I 109.5 . . ?
H40G C40A H40H 109.5 . . ?
H40G C40A H40I 109.5 . . ?
H40H C40A H40I 109.5 . . ?
C39A C41A H41G 109.5 . . ?
C39A C41A H41H 109.5 . . ?
C39A C41A H41I 109.5 . . ?
H41G C41A H41H 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C39B C42B H42A 109.5 . . ?
C39B C42B H42B 109.5 . . ?
C39B C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C39B C41B H41A 109.5 . . ?
C39B C41B H41B 109.5 . . ?
C39B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C57B C58B H58A 109.8 . . ?
C57B C58B H58B 109.8 . . ?
C59B C58B C57B 109.3(17) . . ?
C59B C58B H58A 109.8 . . ?
C59B C58B H58B 109.8 . . ?
H58A C58B H58B 108.3 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C63B C62B H62A 111.4 . . ?
C63B C62B H62B 111.4 . . ?
C61B C62B C63B 101.8(15) . . ?
C61B C62B H62A 111.4 . . ?
C61B C62B H62B 111.4 . . ?
H62A C62B H62B 109.3 . . ?
C63A C62A H62C 111.6 . . ?
C63A C62A H62D 111.6 . . ?
C61A C62A C63A 100.6(15) . . ?
C61A C62A H62C 111.6 . . ?
C61A C62A H62D 111.6 . . ?
H62C C62A H62D 109.4 . . ?
C65A C71A H71A 109.5 . . ?
C65A C71A H71B 109.5 . . ?
C65A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C66B C67B C68B 122(2) . . ?
C66B C67B H67B 119.1 . . ?
C68B C67B H67B 119.1 . . ?
C39B C40' H40D 109.5 . . ?
C39B C40' H40E 109.5 . . ?
C39B C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39B C42' H42D 109.5 . . ?
C39B C42' H42E 109.5 . . ?
C39B C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C39B C41' H41D 109.5 . . ?
C39B C41' H41E 109.5 . . ?
C39B C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
_shelx_res_file
;
TITL s2_b.res in P2(1)
s2_b.res
created by SHELXL-2017/1 at 16:49:41 on 18-Jun-2018
REM Old TITL s2 in P2(1)/c
REM SHELXT solution in P2(1)
REM R1 0.158, Rweak 0.031, Alpha 0.026, Orientation as input
REM Flack x = 0.480 ( 0.004 ) from Parsons' quotients
REM Formula found by SHELXT: C158 Np2 O25 Se4
CELL 0.71073 17.578 20.5093 21.1111 90 104.991 90
ZERR 4 0.0012 0.0015 0.0015 0 0.001 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Np O Se
UNIT 312 448 4 24 8
RIGU
EADP O6A O5B
EADP O5B O6A
EADP O3B O3A
EADP O4B O4A
EADP C67B C60A
EADP C57A C60B
EADP C58A C59B
EADP C59A C58B
EADP C29B C29A
EADP C34B C30A
EADP C33B C31A
EADP C32B C32A
EADP C33A C31B
EADP C30B C34A
EADP C43A C43B
EADP C48A C48B
EADP C47A C47B
EADP C46B C46A
EADP C45B C45A
EADP C44B C44A
EADP O5A O6B
EADP O1B O2A
EADP O1A O2B
EADP C61B C61A
EADP C62A C62B
EADP C63B C63A
EADP C64B C64A
EADP C1B C15A
EADP C20A C6B
EADP C2B C16A
EADP C17A C3B
EADP C4B C18A
EADP C19A C5B
EADP C1A C15B
EADP C2A C16B
EADP C3A C17B
EADP C18B C4A
EADP C19B C5A
EADP C20B C6A
EADP C15B C1A
L.S. 10
PLAN 20
SIZE 0.076 0.11 0.49
TEMP 23
BOND $H
LIST 6
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 1 -1 0
OMIT 1 1 0
OMIT 1 0 0
OMIT -1 0 2
REM
REM
REM
WGHT 0.017300 43.223701
BASF 0.47282
FVAR 0.16345
NP1 3 0.638749 0.266133 0.157729 11.00000 0.00991 0.02993 =
0.01416 -0.00051 0.00615 -0.00124
NP2 3 0.364149 0.753988 0.338396 11.00000 0.01077 0.02310 =
0.01423 0.00114 0.00667 0.00136
SE1A 5 0.731843 0.275986 0.050229 11.00000 0.01059 0.02366 =
0.01390 -0.00002 0.00316 0.00038
SE2A 5 0.525605 0.164756 0.206910 11.00000 0.01760 0.02722 =
0.01491 0.00254 0.00774 0.00450
SE2B 5 0.486351 0.656866 0.295076 11.00000 0.02013 0.01977 =
0.01354 0.00040 0.00768 -0.00145
SE1B 5 0.272976 0.767100 0.446186 11.00000 0.01189 0.02657 =
0.01444 0.00118 0.00339 -0.00088
O4A 4 0.563904 0.203807 0.080717 11.00000 0.01850 0.02974 =
0.01778 0.00024 0.00613 -0.00124
O2A 4 0.714015 0.354698 0.165676 11.00000 0.01534 0.02118 =
0.02259 -0.00193 0.00828 -0.00025
O1B 4 0.285931 0.840751 0.326447 11.00000 0.01534 0.02118 =
0.02259 -0.00193 0.00828 -0.00025
O4B 4 0.441551 0.698131 0.418512 11.00000 0.01850 0.02974 =
0.01778 0.00024 0.00613 -0.00124
C32A 1 0.357321 0.271502 0.271816 11.00000 0.01349 0.02661 =
0.01560 0.00154 0.00663 0.00012
O3B 4 0.436993 0.796948 0.280834 11.00000 0.01462 0.03265 =
0.02256 0.00341 0.01203 -0.00057
O3A 4 0.563646 0.307452 0.214278 11.00000 0.01462 0.03265 =
0.02256 0.00341 0.01203 -0.00057
C15A 1 0.776308 0.377116 0.146016 11.00000 0.01158 0.02026 =
0.01734 0.00077 0.00637 -0.00103
C17A 1 0.863804 0.364325 0.073872 11.00000 0.01719 0.02254 =
0.01976 0.00141 0.01029 0.00120
AFIX 43
H17A 2 0.875127 0.343193 0.038413 11.00000 -1.20000
AFIX 0
C31A 1 0.396812 0.221391 0.250460 11.00000 0.01404 0.02418 =
0.02245 0.00381 0.00553 0.00178
AFIX 43
H31A 2 0.377409 0.179034 0.248216 11.00000 -1.20000
AFIX 0
C2A 1 0.800331 0.204384 0.086239 11.00000 0.01652 0.02934 =
0.01393 0.00017 0.00604 0.00078
O5B 4 0.443763 0.835591 0.416787 11.00000 0.01367 0.03177 =
0.02998 -0.00034 0.00721 0.00024
C4A 1 0.916925 0.143084 0.091538 11.00000 0.01989 0.02048 =
0.02681 0.00169 0.00991 0.00152
C33B 1 0.614472 0.718452 0.251730 11.00000 0.01404 0.02418 =
0.02245 0.00381 0.00553 0.00178
AFIX 43
H33B 2 0.637509 0.677313 0.256427 11.00000 -1.20000
AFIX 0
C31B 1 0.609542 0.828813 0.218491 11.00000 0.01686 0.02628 =
0.02412 -0.00278 0.00966 -0.00073
AFIX 43
H31B 2 0.631751 0.862657 0.200026 11.00000 -1.20000
AFIX 0
C3B 1 0.137702 0.851096 0.420220 11.00000 0.01719 0.02254 =
0.01976 0.00141 0.01029 0.00120
AFIX 43
H3B 2 0.127435 0.830956 0.456605 11.00000 -1.20000
AFIX 0
C30A 1 0.466675 0.234837 0.232093 11.00000 0.01908 0.02428 =
0.01450 0.00299 0.01049 0.00354
O6A 4 0.555280 0.342009 0.076882 11.00000 0.01367 0.03177 =
0.02998 -0.00034 0.00721 0.00024
C5A 1 0.894819 0.101813 0.134931 11.00000 0.02411 0.02318 =
0.02593 0.00291 0.01158 0.00310
AFIX 43
H5A 2 0.926748 0.066008 0.150248 11.00000 -1.20000
AFIX 0
O5A 4 0.715923 0.254539 0.274018 11.00000 0.01127 0.06066 =
0.01620 -0.00103 0.00538 0.00129
C19A 1 0.887734 0.446481 0.154157 11.00000 0.01538 0.01787 =
0.03598 -0.00068 0.01087 -0.00097
AFIX 43
H19A 2 0.918165 0.481606 0.174019 11.00000 -1.20000
AFIX 0
C45B 1 0.613482 0.607406 0.401061 11.00000 0.01990 0.01989 =
0.02004 0.00086 0.01147 0.00148
AFIX 43
H45B 2 0.637518 0.596628 0.368064 11.00000 -1.20000
AFIX 0
C32B 1 0.649281 0.769183 0.228529 11.00000 0.01349 0.02661 =
0.01560 0.00154 0.00663 0.00012
C44A 1 0.467320 0.146783 0.117963 11.00000 0.01910 0.01727 =
0.01585 -0.00006 0.00417 0.00009
C47A 1 0.395438 0.108961 -0.006690 11.00000 0.01499 0.02493 =
0.01322 0.00218 0.00126 0.00172
AFIX 43
H47A 2 0.371115 0.095431 -0.049146 11.00000 -1.20000
AFIX 0
C34B 1 0.541915 0.729422 0.268765 11.00000 0.01908 0.02428 =
0.01450 0.00299 0.01049 0.00354
C45A 1 0.396336 0.112844 0.105912 11.00000 0.01990 0.01989 =
0.02004 0.00086 0.01147 0.00148
AFIX 43
H45A 2 0.375061 0.101912 0.140509 11.00000 -1.20000
AFIX 0
C29A 1 0.497675 0.297791 0.235195 11.00000 0.01315 0.02265 =
0.00686 -0.00226 0.00522 -0.00138
C44B 1 0.541865 0.641038 0.385538 11.00000 0.01910 0.01727 =
0.01585 -0.00006 0.00417 0.00009
C74B 1 -0.042857 0.676711 0.154135 11.00000 0.02088 0.05498 =
0.03864 -0.02172 0.00354 -0.01145
AFIX 43
H74B 2 -0.065911 0.643060 0.126190 11.00000 -1.20000
AFIX 0
C6A 1 0.827769 0.110240 0.157336 11.00000 0.02317 0.02218 =
0.02649 0.00098 0.01148 0.00016
O2B 4 0.283363 0.671691 0.340834 11.00000 0.01747 0.02642 =
0.02769 0.00515 0.01457 -0.00131
C16A 1 0.796405 0.346072 0.094598 11.00000 0.01140 0.02353 =
0.01595 -0.00327 0.00120 -0.00305
C3A 1 0.867178 0.192984 0.064297 11.00000 0.01830 0.02238 =
0.02014 0.00059 0.00922 0.00224
AFIX 43
H3A 2 0.878059 0.218866 0.031543 11.00000 -1.20000
AFIX 0
C48B 1 0.534533 0.636021 0.498004 11.00000 0.01883 0.02256 =
0.01744 -0.00107 0.00449 0.00003
C35A 1 0.277113 0.261768 0.288728 11.00000 0.01432 0.02696 =
0.03349 0.00375 0.01098 0.00043
C76B 1 0.031883 0.714248 0.257942 11.00000 0.02355 0.04657 =
0.02476 -0.00534 0.00865 -0.00394
AFIX 43
H76B 2 0.059936 0.705523 0.300858 11.00000 -1.20000
AFIX 0
C18A 1 0.912940 0.413329 0.105933 11.00000 0.01478 0.01746 =
0.03850 0.00029 0.01078 -0.00245
C46A 1 0.357611 0.095458 0.042643 11.00000 0.01461 0.02187 =
0.02501 0.00083 0.00492 -0.00055
C5B 1 0.109390 0.928581 0.334699 11.00000 0.01538 0.01787 =
0.03598 -0.00068 0.01087 -0.00097
AFIX 43
H5B 2 0.076265 0.960977 0.312063 11.00000 -1.20000
AFIX 0
O6B 4 0.287990 0.735897 0.222728 11.00000 0.01127 0.06066 =
0.01620 -0.00103 0.00538 0.00129
O1A 4 0.722846 0.185505 0.160931 11.00000 0.01747 0.02642 =
0.02769 0.00515 0.01457 -0.00131
C73A 1 0.980393 0.244466 0.257055 11.00000 0.01981 0.06102 =
0.03778 0.01866 0.01624 0.00503
AFIX 43
H73A 2 0.958704 0.218680 0.220623 11.00000 -1.20000
AFIX 0
C47B 1 0.606590 0.604036 0.511034 11.00000 0.01499 0.02493 =
0.01322 0.00218 0.00126 0.00172
AFIX 43
H47B 2 0.628781 0.590743 0.553962 11.00000 -1.20000
AFIX 0
C19B 1 0.116585 0.585523 0.376291 11.00000 0.02411 0.02318 =
0.02593 0.00291 0.01158 0.00310
AFIX 43
H19B 2 0.086577 0.548067 0.363992 11.00000 -1.20000
AFIX 0
C29B 1 0.504592 0.788919 0.261424 11.00000 0.01315 0.02265 =
0.00686 -0.00226 0.00522 -0.00138
C43A 1 0.502112 0.165146 0.068200 11.00000 0.01538 0.02025 =
0.01653 -0.00343 0.00493 -0.00096
C48A 1 0.467556 0.141548 0.003983 11.00000 0.01883 0.02256 =
0.01744 -0.00107 0.00449 0.00003
C17B 1 0.142160 0.680850 0.440283 11.00000 0.01830 0.02238 =
0.02014 0.00059 0.00922 0.00224
AFIX 43
H17B 2 0.131228 0.708455 0.471753 11.00000 -1.20000
AFIX 0
C39B 1 0.729453 0.761149 0.212067 11.00000 0.01540 0.04123 =
0.02905 0.00090 0.01474 0.00010
C14A 1 0.795319 0.086129 0.264779 11.00000 0.05072 0.04465 =
0.05353 0.04098 0.03035 0.01788
AFIX 137
H14D 2 0.845204 0.104131 0.287857 11.00000 -1.50000
H14E 2 0.781507 0.051281 0.290059 11.00000 -1.50000
H14F 2 0.755694 0.119461 0.258120 11.00000 -1.50000
AFIX 0
C49A 1 0.276835 0.061712 0.025471 11.00000 0.01707 0.02104 =
0.02934 -0.00094 0.00779 -0.00115
C18B 1 0.094253 0.627849 0.418519 11.00000 0.01989 0.02048 =
0.02681 0.00169 0.00991 0.00152
C1B 1 0.223116 0.862714 0.345540 11.00000 0.01158 0.02026 =
0.01734 0.00077 0.00637 -0.00103
C77B 1 0.022983 0.777117 0.237404 11.00000 0.02033 0.04987 =
0.02139 0.00066 0.00713 0.00219
AFIX 43
H77B 2 0.045530 0.810457 0.265981 11.00000 -1.20000
AFIX 0
C25A 1 0.796183 0.472680 0.227859 11.00000 0.01973 0.03942 =
0.04120 -0.02184 0.01249 -0.00741
C20B 1 0.181180 0.594947 0.350650 11.00000 0.02317 0.02218 =
0.02649 0.00098 0.01148 0.00016
C43B 1 0.504416 0.659469 0.432991 11.00000 0.01538 0.02025 =
0.01653 -0.00343 0.00493 -0.00096
C57A 1 0.468292 0.336581 0.056985 11.00000 0.01083 0.04358 =
0.04594 -0.00180 0.00785 0.00009
AFIX 23
H57C 2 0.446455 0.345236 0.093900 11.00000 -1.20000
H57D 2 0.452318 0.293263 0.040312 11.00000 -1.20000
AFIX 0
C2B 1 0.205263 0.833520 0.399108 11.00000 0.01140 0.02353 =
0.01595 -0.00327 0.00120 -0.00305
C16B 1 0.206437 0.693243 0.415591 11.00000 0.01652 0.02934 =
0.01393 0.00017 0.00604 0.00078
C22A 1 1.016778 0.498937 0.104094 11.00000 0.02728 0.03828 =
0.04365 0.00039 0.01714 -0.01043
AFIX 137
H22D 2 0.977653 0.527614 0.078306 11.00000 -1.50000
H22E 2 1.066167 0.506197 0.093752 11.00000 -1.50000
H22F 2 1.022586 0.507430 0.149819 11.00000 -1.50000
AFIX 0
C30B 1 0.537773 0.840841 0.234649 11.00000 0.01772 0.02468 =
0.01935 0.00037 0.01039 0.00124
C7A 1 0.997411 0.133430 0.074053 11.00000 0.02270 0.05873 =
0.04152 0.01362 0.01645 0.01989
C54A 1 0.516798 0.222283 -0.066435 11.00000 0.02868 0.03727 =
0.00937 -0.00392 0.01036 -0.00486
AFIX 137
H54D 2 0.464788 0.239951 -0.082464 11.00000 -1.50000
H54E 2 0.545204 0.226956 -0.099372 11.00000 -1.50000
H54F 2 0.543955 0.245302 -0.027560 11.00000 -1.50000
AFIX 0
C36A 1 0.214914 0.303166 0.245558 11.00000 0.01482 0.05211 =
0.07543 0.02485 0.01831 0.00790
AFIX 137
H36D 2 0.230088 0.348181 0.251368 11.00000 -1.50000
H36E 2 0.165971 0.296937 0.256961 11.00000 -1.50000
H36F 2 0.208711 0.290986 0.200599 11.00000 -1.50000
AFIX 0
C65A 1 0.257474 0.352730 0.057966 11.00000 0.02556 0.08779 =
0.05553 0.00156 0.01323 -0.01276
C77A 1 1.053176 0.254695 0.370728 11.00000 0.01952 0.10758 =
0.03245 0.00040 0.00676 -0.00208
AFIX 43
H77A 2 1.080507 0.237127 0.410763 11.00000 -1.20000
AFIX 0
C9A 1 1.063686 0.157579 0.131192 11.00000 0.02360 0.05041 =
0.07741 -0.01054 0.02561 0.00285
AFIX 137
H9AA 2 1.055890 0.202953 0.138756 11.00000 -1.50000
H9AB 2 1.113328 0.151871 0.120839 11.00000 -1.50000
H9AC 2 1.063515 0.133098 0.169914 11.00000 -1.50000
AFIX 0
C72A 1 1.023838 0.215879 0.318616 11.00000 0.02670 0.07137 =
0.04479 0.01302 0.01614 0.00289
C64A 1 0.802189 0.260265 0.290085 11.00000 0.00996 0.06487 =
0.02907 -0.00407 0.00360 -0.00166
AFIX 23
H64C 2 0.817827 0.299705 0.271433 11.00000 -1.20000
H64D 2 0.825288 0.222986 0.273744 11.00000 -1.20000
AFIX 0
C4B 1 0.087387 0.898246 0.386406 11.00000 0.01478 0.01746 =
0.03850 0.00029 0.01078 -0.00245
C33A 1 0.392068 0.333590 0.278524 11.00000 0.01686 0.02628 =
0.02412 -0.00278 0.00966 -0.00073
AFIX 43
H33A 2 0.366932 0.367004 0.294978 11.00000 -1.20000
AFIX 0
C6B 1 0.176054 0.914640 0.314279 11.00000 0.01540 0.02084 =
0.02944 -0.00168 0.00960 -0.00087
C9B 1 -0.057208 0.876654 0.352300 11.00000 0.01445 0.04357 =
0.07010 -0.01481 0.02142 -0.00245
AFIX 137
H9BA 2 -0.057770 0.891359 0.309010 11.00000 -1.50000
H9BB 2 -0.107201 0.885750 0.360845 11.00000 -1.50000
H9BC 2 -0.047497 0.830554 0.355455 11.00000 -1.50000
AFIX 0
C46B 1 0.648283 0.590318 0.464414 11.00000 0.01461 0.02187 =
0.02501 0.00083 0.00492 -0.00055
C53A 1 0.511173 0.150437 -0.050450 11.00000 0.01987 0.02763 =
0.01753 -0.00254 0.00632 -0.00041
C20A 1 0.820296 0.431760 0.175724 11.00000 0.01540 0.02084 =
0.02944 -0.00168 0.00960 -0.00087
C49B 1 0.728830 0.555366 0.485149 11.00000 0.01676 0.03011 =
0.02781 0.00319 0.00443 0.00557
C21A 1 0.991064 0.427848 0.088744 11.00000 0.01535 0.03343 =
0.05043 0.00072 0.01779 -0.00120
C13A 1 0.856098 0.000386 0.212574 11.00000 0.04267 0.04174 =
0.07500 0.02464 0.02517 0.00548
AFIX 137
H13D 2 0.861739 -0.015950 0.171416 11.00000 -1.50000
H13E 2 0.833963 -0.032954 0.234298 11.00000 -1.50000
H13F 2 0.906797 0.012791 0.239612 11.00000 -1.50000
AFIX 0
C63A 1 0.827209 0.262601 0.364286 11.00000 0.02516 0.10362 =
0.02501 -0.00118 0.00093 -0.00018
AFIX 23
H63C 2 0.825798 0.306794 0.380312 11.00000 -1.20000
H63D 2 0.879715 0.244893 0.381227 11.00000 -1.20000
AFIX 0
C54B 1 0.405228 0.615054 0.523828 11.00000 0.02026 0.04857 =
0.01888 0.00342 0.00724 0.00096
AFIX 137
H54A 2 0.380603 0.633693 0.481813 11.00000 -1.50000
H54B 2 0.373925 0.624294 0.553874 11.00000 -1.50000
H54C 2 0.409617 0.568711 0.519438 11.00000 -1.50000
AFIX 0
C37A 1 0.285347 0.280687 0.360517 11.00000 0.03676 0.09409 =
0.04063 -0.00934 0.03261 -0.01483
AFIX 137
H37D 2 0.324625 0.253748 0.388595 11.00000 -1.50000
H37E 2 0.235799 0.274540 0.370919 11.00000 -1.50000
H37F 2 0.300766 0.325606 0.366946 11.00000 -1.50000
AFIX 0
C27A 1 0.712380 0.500683 0.199314 11.00000 0.02188 0.04132 =
0.05197 -0.01850 0.01617 -0.00526
AFIX 137
H27D 2 0.712033 0.527214 0.161777 11.00000 -1.50000
H27E 2 0.697584 0.526702 0.232006 11.00000 -1.50000
H27F 2 0.675632 0.465472 0.186484 11.00000 -1.50000
AFIX 0
C51A 1 0.218287 0.101313 -0.025741 11.00000 0.01718 0.05423 =
0.03495 0.00489 0.00055 0.00130
AFIX 137
H51D 2 0.213166 0.144039 -0.008734 11.00000 -1.50000
H51E 2 0.167995 0.079929 -0.036216 11.00000 -1.50000
H51F 2 0.236733 0.104973 -0.064606 11.00000 -1.50000
AFIX 0
C1A 1 0.781020 0.168491 0.135733 11.00000 0.02416 0.01745 =
0.01600 -0.00140 0.00782 -0.00164
C26A 1 0.850994 0.531283 0.249873 11.00000 0.02383 0.05281 =
0.06317 -0.03067 0.02137 -0.01445
AFIX 137
H26D 2 0.903806 0.516104 0.268037 11.00000 -1.50000
H26E 2 0.833772 0.555548 0.282500 11.00000 -1.50000
H26F 2 0.849676 0.558841 0.212847 11.00000 -1.50000
AFIX 0
C34A 1 0.463000 0.348405 0.261772 11.00000 0.01772 0.02468 =
0.01935 0.00037 0.01039 0.00124
C57B 1 0.419423 0.891129 0.447199 11.00000 0.02150 0.03684 =
0.03892 -0.01514 0.00722 0.00049
AFIX 23
H57A 2 0.381283 0.878305 0.470842 11.00000 -1.20000
H57B 2 0.395002 0.922959 0.414206 11.00000 -1.20000
AFIX 0
C64B 1 0.201441 0.737045 0.207338 11.00000 0.00996 0.06487 =
0.02907 -0.00407 0.00360 -0.00166
AFIX 23
H64A 2 0.182951 0.776687 0.223524 11.00000 -1.20000
H64B 2 0.181651 0.699784 0.226474 11.00000 -1.20000
AFIX 0
C72B 1 -0.020020 0.792145 0.173329 11.00000 0.02025 0.04807 =
0.02318 -0.00643 0.01048 0.00826
C28B 1 0.216390 0.564843 0.244735 11.00000 0.06231 0.04038 =
0.04536 -0.02410 0.03559 -0.01792
AFIX 137
H28A 2 0.166950 0.582241 0.219911 11.00000 -1.50000
H28B 2 0.231462 0.529117 0.221218 11.00000 -1.50000
H28C 2 0.255935 0.598238 0.251340 11.00000 -1.50000
AFIX 0
C61A 1 0.690818 0.239131 0.332724 11.00000 0.02480 0.07323 =
0.01506 -0.00713 0.01069 0.00325
AFIX 23
H61C 2 0.652278 0.204222 0.323995 11.00000 -1.20000
H61D 2 0.667403 0.277082 0.347610 11.00000 -1.20000
AFIX 0
C24A 1 1.054418 0.383180 0.132265 11.00000 0.01900 0.05726 =
0.11610 0.03327 0.02954 0.00826
AFIX 137
H24D 2 1.051946 0.386536 0.177045 11.00000 -1.50000
H24E 2 1.105624 0.396450 0.128961 11.00000 -1.50000
H24F 2 1.044989 0.338841 0.117789 11.00000 -1.50000
AFIX 0
C12B 1 0.142151 1.010982 0.235872 11.00000 0.03438 0.03699 =
0.07294 0.02972 0.03409 0.01721
AFIX 137
H12A 2 0.089813 0.994271 0.218920 11.00000 -1.50000
H12B 2 0.158028 1.034082 0.201860 11.00000 -1.50000
H12C 2 0.142974 1.040099 0.271648 11.00000 -1.50000
AFIX 0
C7B 1 0.008435 0.912490 0.403070 11.00000 0.02407 0.02483 =
0.04440 -0.00947 0.02245 -0.00107
C56B 1 0.481824 0.716999 0.565667 11.00000 0.02925 0.04432 =
0.01810 -0.00357 0.01205 0.00835
AFIX 137
H56A 2 0.533712 0.735198 0.580522 11.00000 -1.50000
H56B 2 0.454549 0.721694 0.599363 11.00000 -1.50000
H56C 2 0.453348 0.739508 0.526897 11.00000 -1.50000
AFIX 0
C52B 1 0.786659 0.598113 0.535335 11.00000 0.01817 0.06917 =
0.06362 -0.01279 -0.01254 0.00085
AFIX 137
H52A 2 0.789282 0.640667 0.517077 11.00000 -1.50000
H52B 2 0.837982 0.578489 0.545764 11.00000 -1.50000
H52C 2 0.768794 0.601854 0.574478 11.00000 -1.50000
AFIX 0
C24B 1 -0.047339 0.658797 0.397936 11.00000 0.02654 0.05790 =
0.09542 0.03557 0.03091 0.01318
AFIX 137
H24A 2 -0.034298 0.704115 0.405161 11.00000 -1.50000
H24B 2 -0.095987 0.650051 0.409015 11.00000 -1.50000
H24C 2 -0.052897 0.648331 0.352643 11.00000 -1.50000
AFIX 0
C70B 1 0.778824 0.885823 0.498147 11.00000 0.02453 0.12669 =
0.02844 -0.00833 -0.00019 -0.01144
AFIX 43
H70B 2 0.798016 0.865559 0.538540 11.00000 -1.20000
AFIX 0
C26B 1 0.152136 0.482673 0.298833 11.00000 0.05163 0.02709 =
0.07719 -0.01944 0.04195 -0.01173
AFIX 137
H26A 2 0.148689 0.465227 0.340197 11.00000 -1.50000
H26B 2 0.171677 0.449726 0.274822 11.00000 -1.50000
H26C 2 0.100853 0.496431 0.274082 11.00000 -1.50000
AFIX 0
C10B 1 -0.009845 0.985802 0.397323 11.00000 0.03105 0.03297 =
0.04597 -0.01158 0.02667 0.00601
AFIX 137
H10A 2 0.030274 1.009186 0.428560 11.00000 -1.50000
H10B 2 -0.060046 0.993668 0.405983 11.00000 -1.50000
H10C 2 -0.011189 1.000379 0.353835 11.00000 -1.50000
AFIX 0
C53B 1 0.487974 0.644696 0.550091 11.00000 0.01693 0.03489 =
0.02084 0.00202 0.00579 0.00547
C63B 1 0.175487 0.734282 0.132899 11.00000 0.02516 0.10362 =
0.02501 -0.00118 0.00093 -0.00018
AFIX 23
H63A 2 0.125021 0.712545 0.117819 11.00000 -1.20000
H63B 2 0.171716 0.777657 0.114023 11.00000 -1.20000
AFIX 0
C65B 1 0.743439 0.849534 0.443524 11.00000 0.02172 0.06400 =
0.03292 0.00123 0.01266 0.00302
C21B 1 0.017514 0.617668 0.440457 11.00000 0.02772 0.03233 =
0.03898 0.00610 0.02171 -0.00116
C60B 1 0.530655 0.832552 0.438355 11.00000 0.01083 0.04358 =
0.04594 -0.00180 0.00785 0.00009
AFIX 23
H60A 2 0.553022 0.834131 0.400921 11.00000 -1.20000
H60B 2 0.547720 0.792648 0.462523 11.00000 -1.20000
AFIX 0
C11B 1 0.198861 0.954482 0.260042 11.00000 0.02520 0.03386 =
0.04760 0.01491 0.02285 0.01266
C55A 1 0.595093 0.120651 -0.027089 11.00000 0.02140 0.04921 =
0.02055 0.00330 0.01290 0.00152
AFIX 137
H55D 2 0.622949 0.141174 0.013092 11.00000 -1.50000
H55E 2 0.623086 0.127690 -0.059972 11.00000 -1.50000
H55F 2 0.591074 0.074693 -0.019957 11.00000 -1.50000
AFIX 0
C38A 1 0.250426 0.190789 0.279983 11.00000 0.02325 0.03258 =
0.08565 0.00601 0.03194 -0.00087
AFIX 137
H38D 2 0.245099 0.177751 0.235372 11.00000 -1.50000
H38E 2 0.200614 0.186328 0.290325 11.00000 -1.50000
H38F 2 0.288774 0.163633 0.308749 11.00000 -1.50000
AFIX 0
C66A 1 0.216910 0.378183 -0.001691 11.00000 0.03263 0.08989 =
0.04893 -0.00787 0.00051 -0.01227
AFIX 43
H66A 2 0.196113 0.349565 -0.035968 11.00000 -1.20000
AFIX 0
C11A 1 0.800811 0.060629 0.200280 11.00000 0.02896 0.04015 =
0.05950 0.02327 0.02039 0.00076
C73B 1 -0.051717 0.741153 0.133018 11.00000 0.01694 0.06250 =
0.02498 -0.01055 0.00435 0.00079
AFIX 43
H73B 2 -0.080035 0.749975 0.090199 11.00000 -1.20000
AFIX 0
C74A 1 0.972751 0.309173 0.254716 11.00000 0.02392 0.05735 =
0.08769 0.00884 0.02545 -0.00826
AFIX 43
H74A 2 0.945089 0.327836 0.215338 11.00000 -1.20000
AFIX 0
C23A 1 0.985673 0.412932 0.017637 11.00000 0.04112 0.06893 =
0.06844 -0.02797 0.03900 -0.02648
AFIX 137
H23D 2 0.975847 0.367227 0.009701 11.00000 -1.50000
H23E 2 1.034333 0.424474 0.007860 11.00000 -1.50000
H23F 2 0.943412 0.437617 -0.009834 11.00000 -1.50000
AFIX 0
C75A 1 1.003635 0.350873 0.307649 11.00000 0.03397 0.06756 =
0.11803 -0.00767 0.03137 -0.01104
AFIX 43
H75A 2 0.997270 0.395780 0.302943 11.00000 -1.20000
AFIX 0
C13B 1 0.280804 0.984253 0.286678 11.00000 0.02940 0.03154 =
0.04932 0.01451 0.02577 0.00543
AFIX 137
H13A 2 0.280471 1.012387 0.322949 11.00000 -1.50000
H13B 2 0.294701 1.008986 0.252717 11.00000 -1.50000
H13C 2 0.318614 0.950051 0.301068 11.00000 -1.50000
AFIX 0
C25B 1 0.208217 0.541056 0.310625 11.00000 0.03485 0.02685 =
0.04929 -0.00815 0.02972 -0.00505
C66B 1 0.715074 0.881462 0.386020 11.00000 0.02841 0.08174 =
0.03305 0.00284 0.00540 -0.01215
AFIX 43
H66B 2 0.690703 0.857933 0.348617 11.00000 -1.20000
AFIX 0
C60A 1 0.578142 0.396667 0.043445 11.00000 0.02626 0.07602 =
0.07478 0.03787 0.01641 -0.00240
AFIX 23
H60C 2 0.603267 0.381919 0.010159 11.00000 -1.20000
H60D 2 0.614674 0.424407 0.074152 11.00000 -1.20000
AFIX 0
C78A 1 1.034641 0.148465 0.324529 11.00000 0.05615 0.07349 =
0.10856 0.03358 0.05133 0.02606
AFIX 137
H78D 2 1.008329 0.131891 0.355750 11.00000 -1.50000
H78E 2 1.089886 0.138926 0.339188 11.00000 -1.50000
H78F 2 1.013133 0.128244 0.282711 11.00000 -1.50000
AFIX 0
C75B 1 0.001096 0.663331 0.217810 11.00000 0.02248 0.04613 =
0.04440 -0.00865 0.00788 -0.00621
AFIX 43
H75B 2 0.009293 0.620571 0.232671 11.00000 -1.20000
AFIX 0
C61B 1 0.312708 0.721299 0.164092 11.00000 0.02480 0.07323 =
0.01506 -0.00713 0.01069 0.00325
AFIX 23
H61A 2 0.354398 0.688965 0.173128 11.00000 -1.20000
H61B 2 0.331731 0.760318 0.147210 11.00000 -1.20000
AFIX 0
C12A 1 0.718989 0.035132 0.160630 11.00000 0.03409 0.03947 =
0.10311 0.01189 0.02128 -0.00873
AFIX 137
H12D 2 0.681161 0.069840 0.154758 11.00000 -1.50000
H12E 2 0.702626 -0.000009 0.184110 11.00000 -1.50000
H12F 2 0.722685 0.019828 0.118555 11.00000 -1.50000
AFIX 0
C8B 1 0.007902 0.889728 0.470220 11.00000 0.03817 0.06341 =
0.05748 0.01182 0.03817 0.01587
AFIX 137
H8BA 2 0.015670 0.843380 0.473087 11.00000 -1.50000
H8BB 2 -0.041808 0.900295 0.478590 11.00000 -1.50000
H8BC 2 0.049501 0.910890 0.502108 11.00000 -1.50000
AFIX 0
C56A 1 0.469907 0.113608 -0.112770 11.00000 0.03168 0.04218 =
0.01090 0.00037 0.01194 -0.00351
AFIX 137
H56D 2 0.462222 0.069004 -0.102098 11.00000 -1.50000
H56E 2 0.501797 0.115230 -0.143418 11.00000 -1.50000
H56F 2 0.419771 0.133447 -0.131954 11.00000 -1.50000
AFIX 0
C58A 1 0.440485 0.387627 0.003424 11.00000 0.02948 0.05577 =
0.06568 -0.00246 -0.00564 0.00002
AFIX 23
H58C 2 0.429739 0.367887 -0.039740 11.00000 -1.20000
H58D 2 0.393238 0.409328 0.008168 11.00000 -1.20000
AFIX 0
C52A 1 0.284022 -0.006004 0.000422 11.00000 0.02389 0.03031 =
0.04314 -0.00447 0.01104 -0.00497
AFIX 137
H52D 2 0.303356 -0.003724 -0.038089 11.00000 -1.50000
H52E 2 0.233301 -0.026681 -0.010259 11.00000 -1.50000
H52F 2 0.320001 -0.030860 0.033614 11.00000 -1.50000
AFIX 0
C50A 1 0.244368 0.054732 0.085281 11.00000 0.01990 0.05026 =
0.03656 -0.00256 0.01109 -0.00691
AFIX 137
H50D 2 0.278852 0.027537 0.117216 11.00000 -1.50000
H50E 2 0.192987 0.035282 0.072490 11.00000 -1.50000
H50F 2 0.240772 0.096970 0.103889 11.00000 -1.50000
AFIX 0
C67A 1 0.206223 0.441859 -0.012363 11.00000 0.03905 0.09348 =
0.08483 0.01115 0.00759 -0.01172
AFIX 43
H67A 2 0.178690 0.455614 -0.053954 11.00000 -1.20000
AFIX 0
C51B 1 0.764175 0.547333 0.425606 11.00000 0.02039 0.07656 =
0.04600 0.00854 0.01403 0.01168
AFIX 137
H51A 2 0.730762 0.519499 0.393622 11.00000 -1.50000
H51B 2 0.815659 0.528260 0.439823 11.00000 -1.50000
H51C 2 0.768018 0.589261 0.406455 11.00000 -1.50000
AFIX 0
C39A 1 0.499015 0.416473 0.270755 11.00000 0.02412 0.03040 =
0.05207 -0.00863 0.01766 -0.00518
C15B 1 0.227373 0.653553 0.368094 11.00000 0.02416 0.01745 =
0.01600 -0.00140 0.00782 -0.00164
C35B 1 0.497367 0.908275 0.221826 11.00000 0.01664 0.02638 =
0.03794 0.00441 0.01489 0.00353
C71B 1 0.735984 0.778188 0.447674 11.00000 0.06603 0.06521 =
0.16689 0.01805 0.03872 0.00896
AFIX 137
H71D 2 0.786510 0.758295 0.452007 11.00000 -1.50000
H71E 2 0.699576 0.762412 0.408600 11.00000 -1.50000
H71F 2 0.717010 0.767382 0.485117 11.00000 -1.50000
AFIX 0
C76A 1 1.040861 0.326075 0.362745 11.00000 0.03614 0.10294 =
0.09837 -0.01524 0.02588 -0.01498
AFIX 43
H76A 2 1.060510 0.353399 0.398381 11.00000 -1.20000
AFIX 0
C68A 1 0.233566 0.488074 0.034559 11.00000 0.04196 0.08132 =
0.09472 0.00895 0.01999 -0.00420
AFIX 43
H68A 2 0.224792 0.532314 0.026059 11.00000 -1.20000
AFIX 0
C28A 1 0.796503 0.431876 0.287937 11.00000 0.03135 0.06073 =
0.02968 -0.02723 0.01577 -0.00477
AFIX 137
H28D 2 0.757223 0.398371 0.276277 11.00000 -1.50000
H28E 2 0.785101 0.459217 0.321233 11.00000 -1.50000
H28F 2 0.847386 0.412241 0.304286 11.00000 -1.50000
AFIX 0
C59B 1 0.555745 0.891299 0.481789 11.00000 0.02948 0.05577 =
0.06568 -0.00246 -0.00564 0.00002
AFIX 23
H59A 2 0.591187 0.878209 0.523139 11.00000 -1.20000
H59B 2 0.582949 0.922254 0.460665 11.00000 -1.20000
AFIX 0
C42A 1 0.583406 0.411647 0.318868 11.00000 0.02571 0.04301 =
0.05046 -0.01625 0.01484 -0.01292
AFIX 137
H42G 2 0.579681 0.392967 0.359654 11.00000 -1.50000
H42H 2 0.606036 0.454439 0.326620 11.00000 -1.50000
H42I 2 0.616127 0.384583 0.299764 11.00000 -1.50000
AFIX 0
C69B 1 0.785634 0.953347 0.492345 11.00000 0.03801 0.12025 =
0.08712 -0.05541 0.03145 -0.03347
AFIX 43
H69B 2 0.811294 0.977456 0.528954 11.00000 -1.20000
AFIX 0
C55B 1 0.527535 0.609007 0.614540 11.00000 0.02181 0.06264 =
0.01849 0.00848 0.00335 0.01087
AFIX 137
H55A 2 0.533535 0.563672 0.605594 11.00000 -1.50000
H55B 2 0.495326 0.613308 0.644742 11.00000 -1.50000
H55C 2 0.578357 0.627838 0.633381 11.00000 -1.50000
AFIX 0
C78B 1 -0.031460 0.858923 0.151188 11.00000 0.03102 0.06330 =
0.04858 0.01711 0.00212 0.01564
AFIX 137
H78A 2 -0.086654 0.869057 0.139816 11.00000 -1.50000
H78B 2 -0.011240 0.864605 0.113437 11.00000 -1.50000
H78C 2 -0.004091 0.887492 0.185595 11.00000 -1.50000
AFIX 0
C38B 1 0.542606 0.956546 0.191088 11.00000 0.03601 0.02094 =
0.06894 0.00961 0.03023 0.00669
AFIX 137
H38A 2 0.594151 0.962983 0.219796 11.00000 -1.50000
H38B 2 0.514982 0.997375 0.184217 11.00000 -1.50000
H38C 2 0.547317 0.939831 0.149797 11.00000 -1.50000
AFIX 0
C23B 1 0.028693 0.637937 0.512003 11.00000 0.04335 0.05710 =
0.05615 -0.01380 0.03931 -0.02301
AFIX 137
H23A 2 0.073245 0.615407 0.539055 11.00000 -1.50000
H23B 2 -0.017674 0.627012 0.525773 11.00000 -1.50000
H23C 2 0.037527 0.684116 0.516087 11.00000 -1.50000
AFIX 0
C22B 1 -0.007948 0.546249 0.434736 11.00000 0.03211 0.03837 =
0.03971 0.01030 0.01706 -0.00546
AFIX 137
H22A 2 -0.018055 0.532600 0.389828 11.00000 -1.50000
H22B 2 -0.054978 0.541386 0.449400 11.00000 -1.50000
H22C 2 0.033185 0.519867 0.461385 11.00000 -1.50000
AFIX 0
C8A 1 1.001711 0.169901 0.013156 11.00000 0.05960 0.18056 =
0.09652 0.08726 0.06009 0.08035
AFIX 137
H8AA 2 0.958729 0.156859 -0.022788 11.00000 -1.50000
H8AB 2 1.050666 0.160186 0.003002 11.00000 -1.50000
H8AC 2 0.998479 0.215905 0.020437 11.00000 -1.50000
AFIX 0
C27B 1 0.290082 0.517627 0.352542 11.00000 0.03931 0.04198 =
0.06932 -0.00734 0.03072 0.00767
AFIX 137
H27A 2 0.328799 0.550646 0.352565 11.00000 -1.50000
H27B 2 0.304559 0.478145 0.334188 11.00000 -1.50000
H27C 2 0.287345 0.509649 0.396706 11.00000 -1.50000
AFIX 0
C70A 1 0.286655 0.399381 0.107110 11.00000 0.02845 0.09789 =
0.03784 0.00411 0.01349 -0.00881
AFIX 43
H70A 2 0.314551 0.385805 0.148661 11.00000 -1.20000
AFIX 0
C14B 1 0.200088 0.910680 0.201092 11.00000 0.02845 0.04868 =
0.03729 0.01326 0.01809 0.00729
AFIX 137
H14A 2 0.237527 0.876144 0.215101 11.00000 -1.50000
H14B 2 0.214820 0.936160 0.168006 11.00000 -1.50000
H14C 2 0.148681 0.892423 0.183410 11.00000 -1.50000
AFIX 0
C37B 1 0.490709 0.937534 0.286010 11.00000 0.02593 0.03497 =
0.04726 0.00061 0.02343 0.00221
AFIX 137
H37A 2 0.465419 0.906952 0.308338 11.00000 -1.50000
H37B 2 0.460117 0.976844 0.277435 11.00000 -1.50000
H37C 2 0.542369 0.947358 0.312958 11.00000 -1.50000
AFIX 0
C59A 1 0.504903 0.432469 0.013123 11.00000 0.03606 0.04622 =
0.07789 -0.01095 -0.00015 -0.00109
AFIX 23
H59C 2 0.497652 0.467836 0.041506 11.00000 -1.20000
H59D 2 0.507696 0.450821 -0.028563 11.00000 -1.20000
AFIX 0
C50B 1 0.719519 0.488248 0.510886 11.00000 0.03310 0.03629 =
0.06174 0.01683 0.00370 0.00922
AFIX 137
H50A 2 0.701927 0.491739 0.550180 11.00000 -1.50000
H50B 2 0.769215 0.465961 0.520422 11.00000 -1.50000
H50C 2 0.681472 0.464212 0.478481 11.00000 -1.50000
AFIX 0
C10A 1 1.009526 0.061278 0.063932 11.00000 0.02743 0.07746 =
0.04999 -0.02373 0.01079 0.01129
AFIX 137
H10D 2 1.017530 0.038831 0.105038 11.00000 -1.50000
H10E 2 1.054848 0.055459 0.047102 11.00000 -1.50000
H10F 2 0.963862 0.043913 0.033257 11.00000 -1.50000
AFIX 0
C36B 1 0.414671 0.900080 0.174649 11.00000 0.01861 0.04020 =
0.04429 0.01039 0.01013 0.01168
AFIX 137
H36A 2 0.419507 0.882279 0.133815 11.00000 -1.50000
H36B 2 0.389114 0.941773 0.166968 11.00000 -1.50000
H36C 2 0.383977 0.871095 0.193835 11.00000 -1.50000
AFIX 0
C68B 1 0.756316 0.983921 0.435759 11.00000 0.04684 0.08554 =
0.13923 -0.01236 0.04198 -0.01649
AFIX 43
H68B 2 0.759284 1.029039 0.432693 11.00000 -1.20000
AFIX 0
C69A 1 0.274163 0.465940 0.094149 11.00000 0.05342 0.09070 =
0.07570 -0.01241 0.02472 -0.00573
AFIX 43
H69A 2 0.294298 0.495834 0.127381 11.00000 -1.20000
AFIX 0
C40A 1 0.452333 0.463447 0.302079 11.00000 0.03289 0.03953 =
0.07009 -0.01592 0.02584 -0.00660
AFIX 137
H40G 2 0.399747 0.467452 0.274510 11.00000 -1.50000
H40H 2 0.477379 0.505410 0.307219 11.00000 -1.50000
H40I 2 0.450446 0.447088 0.344252 11.00000 -1.50000
AFIX 0
C41A 1 0.504727 0.445317 0.206922 11.00000 0.03513 0.04070 =
0.06012 0.00341 0.02480 -0.00983
AFIX 137
H41G 2 0.534489 0.416667 0.186496 11.00000 -1.50000
H41H 2 0.530549 0.486889 0.214806 11.00000 -1.50000
H41I 2 0.452803 0.450871 0.178575 11.00000 -1.50000
AFIX 0
PART 1
C42B 1 0.791460 0.734449 0.276712 10.50000 0.01750 0.06709 =
0.03919 0.01117 0.01320 0.00825
AFIX 137
H42A 2 0.795812 0.765133 0.311811 10.50000 -1.50000
H42B 2 0.841983 0.728985 0.267885 10.50000 -1.50000
H42C 2 0.773641 0.693274 0.289070 10.50000 -1.50000
AFIX 0
C41B 1 0.767397 0.826254 0.202582 10.50000 0.01419 0.04852 =
0.06008 0.00644 0.02788 -0.00028
AFIX 137
H41A 2 0.738390 0.845924 0.162299 10.50000 -1.50000
H41B 2 0.820806 0.819004 0.200937 10.50000 -1.50000
H41C 2 0.766821 0.854720 0.238554 10.50000 -1.50000
AFIX 0
PART 0
C58B 1 0.488906 0.919354 0.492474 11.00000 0.03606 0.04622 =
0.07789 -0.01095 -0.00015 -0.00109
AFIX 23
H58A 2 0.489935 0.966085 0.485666 11.00000 -1.20000
H58B 2 0.486932 0.911611 0.537349 11.00000 -1.20000
AFIX 0
PART 1
C40B 1 0.725843 0.715222 0.159480 10.50000 0.02065 0.07318 =
0.04484 -0.01954 0.02853 -0.01727
AFIX 137
H40A 2 0.703217 0.675048 0.169216 10.50000 -1.50000
H40B 2 0.778027 0.707216 0.155043 10.50000 -1.50000
H40C 2 0.693887 0.732884 0.119239 10.50000 -1.50000
AFIX 0
PART 0
C62B 1 0.240472 0.695282 0.115599 11.00000 0.03238 0.10551 =
0.02377 -0.00114 0.00316 0.00019
AFIX 23
H62A 2 0.233998 0.648912 0.121599 11.00000 -1.20000
H62B 2 0.242486 0.703361 0.070790 11.00000 -1.20000
AFIX 0
C62A 1 0.763307 0.218420 0.383453 11.00000 0.03238 0.10551 =
0.02377 -0.00114 0.00316 0.00019
AFIX 23
H62C 2 0.774303 0.172426 0.379793 11.00000 -1.20000
H62D 2 0.759169 0.227677 0.427498 11.00000 -1.20000
AFIX 0
C71A 1 0.271503 0.282151 0.068606 11.00000 0.05085 0.08639 =
0.11595 0.00731 0.02184 -0.01066
AFIX 137
H71A 2 0.223311 0.261057 0.070287 11.00000 -1.50000
H71B 2 0.310496 0.275243 0.109242 11.00000 -1.50000
H71C 2 0.289830 0.264241 0.033210 11.00000 -1.50000
AFIX 0
C67B 1 0.721610 0.946840 0.382142 11.00000 0.02626 0.07602 =
0.07478 0.03787 0.01641 -0.00240
AFIX 43
H67B 2 0.701976 0.967274 0.341897 11.00000 -1.20000
AFIX 0
PART 2
C40' 1 0.714402 0.770350 0.134024 10.50000 0.02071 0.06499 =
0.02915 0.01024 0.01652 0.00171
AFIX 137
H40D 2 0.677867 0.737883 0.111680 10.50000 -1.50000
H40E 2 0.763304 0.765691 0.122189 10.50000 -1.50000
H40F 2 0.693064 0.812958 0.121691 10.50000 -1.50000
AFIX 0
C42' 1 0.759762 0.691284 0.223756 10.50000 0.02560 0.05089 =
0.03930 0.00544 0.02577 0.01229
AFIX 137
H42D 2 0.767447 0.680376 0.269198 10.50000 -1.50000
H42E 2 0.808895 0.687535 0.212136 10.50000 -1.50000
H42F 2 0.722005 0.662001 0.197284 10.50000 -1.50000
AFIX 0
C41' 1 0.786020 0.806563 0.250124 10.50000 0.02274 0.05615 =
0.04147 -0.00206 0.01190 -0.01131
AFIX 137
H41D 2 0.768845 0.850361 0.238265 10.50000 -1.50000
H41E 2 0.836375 0.799569 0.241441 10.50000 -1.50000
H41F 2 0.790418 0.799928 0.295946 10.50000 -1.50000
AFIX 0
HKLF 4
REM s2_b.res in P2(1)
REM R1 = 0.0722 for 21344 Fo > 4sig(Fo) and 0.1101 for all 29482 data
REM 1422 parameters refined using 1636 restraints
END
WGHT 0.0167 44.0058
REM Highest difference peak 4.403, deepest hole -3.078, 1-sigma level 0.194
Q1 1 0.3576 0.7931 0.3558 11.00000 0.05 4.40
Q2 1 0.6330 0.2282 0.1793 11.00000 0.05 4.12
Q3 1 0.3570 0.7538 0.3803 11.00000 0.05 4.01
Q4 1 0.3953 0.7527 0.3493 11.00000 0.05 3.68
Q5 1 0.3699 0.7946 0.3224 11.00000 0.05 3.60
Q6 1 0.3434 0.7509 0.3287 11.00000 0.05 3.56
Q7 1 0.6594 0.2683 0.1627 11.00000 0.05 3.56
Q8 1 0.6317 0.2666 0.2020 11.00000 0.05 3.21
Q9 1 0.6191 0.2689 0.1494 11.00000 0.05 3.10
Q10 1 0.3733 0.7518 0.2939 11.00000 0.05 2.80
Q11 1 0.6461 0.2679 0.1092 11.00000 0.05 2.77
Q12 1 0.6477 0.2252 0.1386 11.00000 0.05 2.71
Q13 1 0.3780 0.7166 0.3710 11.00000 0.05 1.82
Q14 1 0.3032 0.8010 0.3201 11.00000 0.05 1.75
Q15 1 0.3860 0.7107 0.3160 11.00000 0.05 1.73
Q16 1 0.6358 0.3093 0.1809 11.00000 0.05 1.68
Q17 1 0.7164 0.2404 0.0701 11.00000 0.05 1.66
Q18 1 0.2976 0.7098 0.3309 11.00000 0.05 1.63
Q19 1 0.3207 0.7121 0.3499 11.00000 0.05 1.61
Q20 1 0.5099 0.1271 0.2154 11.00000 0.05 1.58
;
_shelx_res_checksum 73490
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.527(16)
2 0.473(16)
#######################################################################
#
# 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_mel_sq
_database_code_depnum_ccdc_archive 'CCDC 1851820'
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_mel_sq
;
PROBLEM: Short Intra XH3 .. XHn H60A ..H41D 1.68 Ang.
RESPONSE: Generated for unrealistically close C-H...H-C distances. These are associated with disordered carbon atoms and are consequences of placing the hydrogen atoms in idealized staggered positions so that the refinement would converge. In the actual crystal the positions of these hydrogen atoms are likely correlated in a way so that these contacts don?t exist.
;
_vrf_PLAT220_mel_sq
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 8.7 Ratio
RESPONSE: Generated for large variations in thermal parameters throughout the main moiety; these are caused by the disordered tert-butyl groups which are reasonably expected to have high thermal motion compared to the rest of the molecule.
;
_vrf_PLAT232_mel_sq
;
PROBLEM: Hirshfeld Test Diff (M-X) U1 --Se2 . 19.0 s.u.
RESPONSE: Generated for the Se atom thermal ellipsoids. As discussed above this is chemically reasonable behavior caused by the Se atom vibrating perpindicular to the Se-C bonds, which happens to coincide with the U-Se bond axis.
;
_vrf_PLAT242_mel_sq
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C7 Check
RESPONSE: Generated for carbon atoms on the tert-butyl groups. These alerts indicate an unexpected difference in the magnitude of the thermal parameters for neighboring atoms, but this large difference is reasonable for a terminal methyl group bonded to a tertiary carbon atom.
;
_vrf_PLAT934_mel_sq
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 8 Check
RESPONSE: Generated due to reflections having |F2c-F2o| greater than 10\s. All of these reflections have F2o systematically greater than F2c. This is probably due to insufficient removal of lattice solvent contributions to the scattering, for instance because the solvent molecules may protrude into parts of the structure considered by the program to be too close to the main moiety to be part of the void. There is no indicator that the model could be improved by selectively removing the worst of these reflections.
;
# Added during the CSD deposition process: Wednesday 01 August 2018 06:56 PM
# end Validation Reply Form
_audit_creation_date 2018-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2017/1
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C126 H180 O12 Se4 U2, C6'
_chemical_formula_sum 'C154 H212 O12 Se4 U2'
_chemical_formula_weight 3047.12
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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 14.3383(9)
_cell_length_b 14.4734(9)
_cell_length_c 21.5834(19)
_cell_angle_alpha 102.6420(10)
_cell_angle_beta 98.5580(10)
_cell_angle_gamma 114.9460(10)
_cell_volume 3812.7(5)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 9961
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 26.20
_cell_measurement_theta_min 2.16
_shelx_estimated_absorpt_T_max 0.859
_shelx_estimated_absorpt_T_min 0.508
_exptl_absorpt_coefficient_mu 3.130
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.5153
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1021 before and 0.0422 after correction. The Ratio of minimum to maximum transmission is 0.6913. The \l/2 correction factor is 0.0015.'
_exptl_absorpt_special_details ?
_exptl_crystal_colour ?
_exptl_crystal_density_diffrn 1.327
_exptl_crystal_density_meas .
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1552
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.05
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0403
_diffrn_reflns_av_unetI/netI 0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 41560
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.389
_diffrn_reflns_theta_min 1.628
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 12923
_reflns_number_total 15513
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection ?
_computing_data_reduction 'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 1.675
_refine_diff_density_min -0.768
_refine_diff_density_rms 0.111
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.060
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 717
_refine_ls_number_reflns 15513
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0489
_refine_ls_R_factor_gt 0.0359
_refine_ls_restrained_S_all 1.060
_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^)+(0.0482P)^2^+3.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0923
_refine_ls_wR_factor_ref 0.0968
_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. Others
Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
Sof(H38F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
Sof(H38C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=
Sof(H41F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
Sof(H42C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
Fixed Sof: C3S(0.5) C1S(0.5) C6S(0.5) C2S(0.5) C5S(0.5) C4S(0.5)
3.a Secondary CH2 refined with riding coordinates:
C60(H60A,H60B), C63(H63A,H63B), C61(H61A,H61B), C62(H62A,H62B)
3.b Me refined with riding coordinates:
C37A(H37A,H37B,H37C), C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C), C38A(H38A,
H38B,H38C), C36A(H36A,H36B,H36C), C41A(H41A,H41B,H41C), C42B(H42D,H42E,H42F),
C36B(H36D,H36E,H36F), C41B(H41D,H41E,H41F), C38B(H38D,H38E,H38F), C37B(H37D,
H37E,H37F), C40B(H40D,H40E,H40F)
3.c Aromatic/amide H refined with riding coordinates:
C45(H45), C47(H47), C31(H31), C59(H59), C33(H33), C58(H58), C19(H19), C3(H3),
C5(H5), C17(H17)
3.d Idealised Me refined as rotating group:
C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C83(H83A,H83B,
H83C), C14(H14A,H14B,H14C), C56(H56A,H56B,H56C), C12(H12A,H12B,H12C), C13(H13A,
H13B,H13C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C8A(H8AA,H8AB,
H8AC), C10A(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C23(H23A,H23B,H23C)
;
_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
U1 U 0.15130(2) 0.11365(2) 0.22855(2) 0.01886(6) Uani 1 1 d . . . . .
Se1 Se 0.00818(3) -0.02096(4) 0.30628(2) 0.02352(10) Uani 1 1 d . . . . .
Se2 Se 0.12300(3) 0.26174(3) 0.35015(2) 0.02157(10) Uani 1 1 d . . . . .
C1 C 0.0486(3) -0.1476(4) 0.2037(2) 0.0239(10) Uani 1 1 d . . . . .
O4 O 0.2111(2) 0.2785(2) 0.23350(15) 0.0247(7) Uani 1 1 d . . . . .
O5 O 0.1288(2) 0.0834(2) 0.12643(14) 0.0245(7) Uani 1 1 d . . . . .
O3 O 0.2542(2) 0.1520(2) 0.32350(13) 0.0207(6) Uani 1 1 d . . . . .
C16 C -0.1131(3) -0.0063(4) 0.2692(2) 0.0237(9) Uani 1 1 d . . . . .
C2 C -0.0193(3) -0.1535(4) 0.2445(2) 0.0240(10) Uani 1 1 d . . . . .
C48 C 0.2411(3) 0.4560(4) 0.2335(2) 0.0238(10) Uani 1 1 d . . . . .
C30 C 0.2443(3) 0.2750(3) 0.4104(2) 0.0210(9) Uani 1 1 d . . . . .
C29 C 0.2865(3) 0.2077(3) 0.3877(2) 0.0190(9) Uani 1 1 d . . . . .
C43 C 0.2129(3) 0.3724(3) 0.2624(2) 0.0214(9) Uani 1 1 d . . . . .
C45 C 0.1837(3) 0.4800(3) 0.3532(2) 0.0230(9) Uani 1 1 d . . . . .
H45 H 0.162434 0.486306 0.392873 0.028 Uiso 1 1 calc R . . . .
C57 C 0.0648(3) 0.0417(3) 0.0640(2) 0.0213(9) Uani 1 1 d . . . . .
C6 C 0.0361(4) -0.2445(4) 0.1615(2) 0.0273(10) Uani 1 1 d . . . . .
C15 C -0.1020(3) 0.0536(4) 0.2256(2) 0.0241(10) Uani 1 1 d . . . . .
C20 C -0.1846(3) 0.0771(4) 0.2038(2) 0.0269(10) Uani 1 1 d . . . . .
C46 C 0.2158(3) 0.5650(4) 0.3279(2) 0.0256(10) Uani 1 1 d . . . . .
C44 C 0.1826(3) 0.3853(3) 0.3205(2) 0.0233(9) Uani 1 1 d . . . . .
C11 C 0.1141(4) -0.2443(4) 0.1192(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.2423(3) 0.5490(4) 0.2682(2) 0.0256(10) Uani 1 1 d . . . . .
H47 H 0.262651 0.606432 0.249998 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3635(4) 0.3452(4) 0.5195(2) 0.0267(10) Uani 1 1 d . . . . .
C31 C 0.2810(4) 0.3427(4) 0.4752(2) 0.0252(10) Uani 1 1 d . . . . .
H31 H 0.249656 0.386996 0.489033 0.030 Uiso 1 1 calc R . . . .
C59 C 0.0996(3) 0.0896(3) 0.0166(2) 0.0203(9) Uani 1 1 d . . . . .
H59 H 0.168045 0.150466 0.028148 0.024 Uiso 1 1 calc R . . . .
C33 C 0.4008(3) 0.2728(4) 0.4976(2) 0.0261(10) Uani 1 1 d . . . . .
H33 H 0.455431 0.272292 0.528116 0.031 Uiso 1 1 calc R . . . .
C25 C -0.1727(4) 0.1528(4) 0.1618(2) 0.0306(11) Uani 1 1 d . . . . .
C58 C -0.0350(3) -0.0487(3) 0.0469(2) 0.0218(9) Uani 1 1 d . . . . .
H58 H -0.058211 -0.081947 0.079024 0.026 Uiso 1 1 calc R . . . .
C26 C -0.2717(4) 0.1695(4) 0.1465(3) 0.0382(12) Uani 1 1 d . . . . .
H26A H -0.334001 0.100604 0.120667 0.057 Uiso 1 1 calc GR . . . .
H26B H -0.259396 0.220078 0.121235 0.057 Uiso 1 1 calc GR . . . .
H26C H -0.284628 0.198328 0.187954 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.3631(3) 0.2008(3) 0.4337(2) 0.0225(9) Uani 1 1 d . . . . .
C18 C -0.2910(4) -0.0320(4) 0.2642(2) 0.0322(11) Uani 1 1 d . . . . .
C19 C -0.2769(3) 0.0313(4) 0.2234(2) 0.0284(10) Uani 1 1 d . . . . .
H19 H -0.334299 0.044370 0.207733 0.034 Uiso 1 1 calc R . . . .
C27 C -0.1557(4) 0.1083(5) 0.0951(2) 0.0377(13) Uani 1 1 d . . . . .
H27A H -0.091013 0.099917 0.102938 0.056 Uiso 1 1 calc GR . . . .
H27B H -0.147690 0.158295 0.069667 0.056 Uiso 1 1 calc GR . . . .
H27C H -0.217498 0.038451 0.070318 0.056 Uiso 1 1 calc GR . . . .
C49 C 0.2217(4) 0.6719(4) 0.3629(2) 0.0305(11) Uani 1 1 d . . . . .
C55 C 0.1558(4) 0.3532(4) 0.1135(2) 0.0348(12) Uani 1 1 d . . . . .
H55A H 0.167246 0.342198 0.069395 0.052 Uiso 1 1 calc GR . . . .
H55B H 0.100856 0.376569 0.114418 0.052 Uiso 1 1 calc GR . . . .
H55C H 0.132258 0.285833 0.124053 0.052 Uiso 1 1 calc GR . . . .
C3 C -0.1015(4) -0.2506(4) 0.2432(2) 0.0306(11) Uani 1 1 d . . . . .
H3 H -0.145333 -0.251422 0.272224 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0483(4) -0.3393(4) 0.1603(3) 0.0336(11) Uani 1 1 d . . . . .
H5 H -0.059042 -0.404455 0.130883 0.040 Uiso 1 1 calc R . . . .
C53 C 0.2615(4) 0.4403(4) 0.1649(2) 0.0287(10) Uani 1 1 d . . . . .
C83 C 0.2952(5) 0.5425(4) 0.1454(3) 0.0405(13) Uani 1 1 d . . . . .
H83A H 0.361517 0.600018 0.177427 0.061 Uiso 1 1 calc GR . . . .
H83B H 0.238787 0.563969 0.144772 0.061 Uiso 1 1 calc GR . . . .
H83C H 0.306819 0.529176 0.101402 0.061 Uiso 1 1 calc GR . . . .
C37A C 0.5336(6) 0.4921(7) 0.6019(4) 0.051(2) Uani 0.755(8) 1 d . . P A 1
H37A H 0.565844 0.445014 0.590985 0.076 Uiso 0.755(8) 1 calc R . P A 1
H37B H 0.545885 0.538347 0.573690 0.076 Uiso 0.755(8) 1 calc R . P A 1
H37C H 0.566216 0.536615 0.648272 0.076 Uiso 0.755(8) 1 calc R . P A 1
C35 C 0.4121(4) 0.4231(4) 0.5904(2) 0.0353(12) Uani 1 1 d . . . . .
C14 C 0.2278(4) -0.1932(4) 0.1648(2) 0.0344(11) Uani 1 1 d . . . . .
H14A H 0.230166 -0.236466 0.193572 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.247700 -0.120379 0.191868 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.278013 -0.190112 0.138116 0.052 Uiso 1 1 calc GR . . . .
C4 C -0.1192(4) -0.3457(4) 0.1998(3) 0.0366(12) Uani 1 1 d . . . . .
C56 C 0.3492(4) 0.4061(5) 0.1623(3) 0.0396(13) Uani 1 1 d . . . . .
H56A H 0.414461 0.459100 0.196984 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.363818 0.401682 0.119080 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.325113 0.335770 0.169014 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.4048(4) 0.1192(4) 0.4179(2) 0.0373(12) Uani 1 1 d . . . . .
C12 C 0.0863(4) -0.3586(4) 0.0787(3) 0.0419(13) Uani 1 1 d . . . . .
H12A H 0.140055 -0.355240 0.054741 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.015738 -0.392098 0.047113 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.085553 -0.401173 0.108384 0.063 Uiso 1 1 calc GR . . . .
O1 O 0.1246(2) -0.0502(2) 0.20660(14) 0.0238(7) Uani 1 1 d . . . . .
O2 O -0.0108(2) 0.0874(2) 0.20608(14) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.1125(4) -0.1820(4) 0.0710(2) 0.0349(12) Uani 1 1 d . . . . .
H13A H 0.133818 -0.107555 0.095625 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.040161 -0.215057 0.041606 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.162458 -0.183346 0.044840 0.052 Uiso 1 1 calc GR . . . .
C28 C -0.0770(4) 0.2636(4) 0.1994(3) 0.0397(13) Uani 1 1 d . . . . .
H28A H -0.088905 0.293559 0.241037 0.060 Uiso 1 1 calc GR . . . .
H28B H -0.069329 0.311532 0.172559 0.060 Uiso 1 1 calc GR . . . .
H28C H -0.011816 0.256468 0.208766 0.060 Uiso 1 1 calc GR . . . .
O6 O 0.3318(2) 0.1546(2) 0.21092(14) 0.0244(7) Uani 1 1 d . . . . .
C60 C 0.4303(3) 0.2471(4) 0.2545(2) 0.0309(11) Uani 1 1 d . . . . .
H60A H 0.440577 0.243693 0.300194 0.037 Uiso 1 1 calc R . . . .
H60B H 0.428600 0.314798 0.254757 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3536(4) 0.1084(4) 0.1512(3) 0.0378(12) Uani 1 1 d . . . . .
H63A H 0.307443 0.106772 0.111581 0.045 Uiso 1 1 calc R . . . .
H63B H 0.340579 0.034287 0.147399 0.045 Uiso 1 1 calc R . . . .
C61 C 0.5175(4) 0.2406(5) 0.2271(3) 0.0550(17) Uani 1 1 d . . . . .
H61A H 0.574234 0.313371 0.232437 0.066 Uiso 1 1 calc R . . . .
H61B H 0.549588 0.204409 0.250050 0.066 Uiso 1 1 calc R . . . .
C62 C 0.4683(5) 0.1794(7) 0.1581(3) 0.083(3) Uani 1 1 d . . . . .
H62A H 0.503337 0.135891 0.143027 0.100 Uiso 1 1 calc R . . . .
H62B H 0.474936 0.227988 0.131159 0.100 Uiso 1 1 calc R . . . .
C17 C -0.2059(4) -0.0484(4) 0.2888(2) 0.0283(10) Uani 1 1 d . . . . .
H17 H -0.211367 -0.088204 0.318993 0.034 Uiso 1 1 calc R . . . .
C22 C -0.3743(4) -0.0481(5) 0.3585(3) 0.0417(13) Uani 1 1 d . . . . .
H22A H -0.321209 -0.066403 0.378543 0.063 Uiso 1 1 calc GR . . . .
H22B H -0.440899 -0.084116 0.370387 0.063 Uiso 1 1 calc GR . . . .
H22C H -0.347128 0.029759 0.374607 0.063 Uiso 1 1 calc GR . . . .
C24 C -0.4804(4) -0.0576(6) 0.2525(3) 0.066(2) Uani 1 1 d . . . . .
H24A H -0.455254 0.019797 0.270080 0.099 Uiso 1 1 calc GR . . . .
H24B H -0.547339 -0.096658 0.263197 0.099 Uiso 1 1 calc GR . . . .
H24C H -0.492550 -0.078318 0.204484 0.099 Uiso 1 1 calc GR . . . .
C21 C -0.3959(4) -0.0849(4) 0.2834(3) 0.0365(12) Uani 1 1 d . . . . .
C50 C 0.1952(6) 0.6755(5) 0.4289(3) 0.0594(18) Uani 1 1 d . . . . .
H50A H 0.243810 0.660991 0.457392 0.089 Uiso 1 1 calc GR . . . .
H50B H 0.121301 0.621142 0.421625 0.089 Uiso 1 1 calc GR . . . .
H50C H 0.203573 0.746766 0.450128 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.3357(4) 0.7616(4) 0.3751(3) 0.0545(16) Uani 1 1 d . . . . .
H51A H 0.342848 0.829840 0.401336 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.350059 0.767268 0.332730 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.387047 0.744769 0.399067 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.1427(4) 0.6930(4) 0.3187(3) 0.0453(14) Uani 1 1 d . . . . .
H52A H 0.147271 0.762073 0.341124 0.068 Uiso 1 1 calc GR . . . .
H52B H 0.069721 0.635590 0.310046 0.068 Uiso 1 1 calc GR . . . .
H52C H 0.160838 0.694855 0.276790 0.068 Uiso 1 1 calc GR . . . .
C8A C -0.3106(5) -0.4457(5) 0.2014(5) 0.092(3) Uani 1 1 d . . . . .
H8AA H -0.295774 -0.392410 0.243438 0.138 Uiso 1 1 calc GR . . . .
H8AB H -0.367217 -0.515585 0.199286 0.138 Uiso 1 1 calc GR . . . .
H8AC H -0.333646 -0.423471 0.164837 0.138 Uiso 1 1 calc GR . . . .
C10A C -0.1764(6) -0.4879(8) 0.2540(6) 0.143(5) Uani 1 1 d . . . . .
H10A H -0.173451 -0.440730 0.295243 0.215 Uiso 1 1 calc GR . . . .
H10B H -0.105494 -0.482489 0.255715 0.215 Uiso 1 1 calc GR . . . .
H10C H -0.227900 -0.562238 0.248042 0.215 Uiso 1 1 calc GR . . . .
C9A C -0.2411(9) -0.5396(7) 0.1324(6) 0.165(6) Uani 1 1 d . . . . .
H9AA H -0.298072 -0.607513 0.132733 0.248 Uiso 1 1 calc GR . . . .
H9AB H -0.178532 -0.548703 0.126801 0.248 Uiso 1 1 calc GR . . . .
H9AC H -0.266272 -0.518473 0.095905 0.248 Uiso 1 1 calc GR . . . .
C7 C -0.2109(4) -0.4543(4) 0.1965(3) 0.0529(16) Uani 1 1 d . . . . .
C40A C 0.3978(8) 0.0659(7) 0.4729(4) 0.0340(19) Uani 0.698(9) 1 d . . P B 1
H40A H 0.430679 0.121562 0.516131 0.051 Uiso 0.698(9) 1 calc R . P B 1
H40B H 0.322613 0.019262 0.469163 0.051 Uiso 0.698(9) 1 calc R . P B 1
H40C H 0.435620 0.023108 0.468402 0.051 Uiso 0.698(9) 1 calc R . P B 1
C23 C -0.4423(5) -0.2076(5) 0.2566(3) 0.065(2) Uani 1 1 d . . . . .
H23A H -0.449935 -0.229256 0.209092 0.098 Uiso 1 1 calc GR . . . .
H23B H -0.512446 -0.242333 0.264783 0.098 Uiso 1 1 calc GR . . . .
H23C H -0.394004 -0.229177 0.279050 0.098 Uiso 1 1 calc GR . . . .
C42A C 0.3551(6) 0.0352(6) 0.3523(3) 0.033(2) Uani 0.698(9) 1 d . . P B 1
H42A H 0.389279 -0.011026 0.348981 0.050 Uiso 0.698(9) 1 calc R . P B 1
H42B H 0.278611 -0.008030 0.347097 0.050 Uiso 0.698(9) 1 calc R . P B 1
H42C H 0.364541 0.069360 0.317565 0.050 Uiso 0.698(9) 1 calc R . P B 1
C38A C 0.3626(6) 0.4922(6) 0.6064(3) 0.043(2) Uani 0.755(8) 1 d . . P A 1
H38A H 0.397288 0.539473 0.652123 0.064 Uiso 0.755(8) 1 calc R . P A 1
H38B H 0.370863 0.535625 0.576619 0.064 Uiso 0.755(8) 1 calc R . P A 1
H38C H 0.286343 0.447582 0.601259 0.064 Uiso 0.755(8) 1 calc R . P A 1
C36A C 0.4028(7) 0.3558(7) 0.6394(3) 0.056(2) Uani 0.755(8) 1 d . . P A 1
H36A H 0.436140 0.309832 0.628272 0.083 Uiso 0.755(8) 1 calc R . P A 1
H36B H 0.439209 0.404451 0.684630 0.083 Uiso 0.755(8) 1 calc R . P A 1
H36C H 0.327213 0.310998 0.635711 0.083 Uiso 0.755(8) 1 calc R . P A 1
C41A C 0.5305(5) 0.1872(6) 0.4229(4) 0.038(2) Uani 0.698(9) 1 d . . P B 1
H41A H 0.566647 0.243887 0.465677 0.058 Uiso 0.698(9) 1 calc R . P B 1
H41B H 0.562774 0.139299 0.418768 0.058 Uiso 0.698(9) 1 calc R . P B 1
H41C H 0.537954 0.219654 0.387364 0.058 Uiso 0.698(9) 1 calc R . P B 1
C42B C 0.2817(16) -0.0021(16) 0.3848(10) 0.053(6) Uiso 0.302(9) 1 d . . P B 2
H42D H 0.238914 0.000943 0.346124 0.080 Uiso 0.302(9) 1 calc R . P B 2
H42E H 0.296108 -0.062958 0.371699 0.080 Uiso 0.302(9) 1 calc R . P B 2
H42F H 0.242207 -0.011103 0.418267 0.080 Uiso 0.302(9) 1 calc R . P B 2
C36B C 0.3144(16) 0.3965(17) 0.6228(10) 0.037(6) Uiso 0.245(8) 1 d . . P A 2
H36D H 0.253833 0.393291 0.592942 0.055 Uiso 0.245(8) 1 calc R . P A 2
H36E H 0.293276 0.327067 0.630612 0.055 Uiso 0.245(8) 1 calc R . P A 2
H36F H 0.336324 0.452645 0.664897 0.055 Uiso 0.245(8) 1 calc R . P A 2
C41B C 0.4492(17) 0.1169(17) 0.3593(10) 0.052(6) Uiso 0.302(9) 1 d . . P B 2
H41D H 0.411737 0.136378 0.326831 0.078 Uiso 0.302(9) 1 calc R . P B 2
H41E H 0.525617 0.168224 0.373339 0.078 Uiso 0.302(9) 1 calc R . P B 2
H41F H 0.439232 0.044556 0.339307 0.078 Uiso 0.302(9) 1 calc R . P B 2
C38B C 0.4373(17) 0.5394(16) 0.5794(10) 0.036(5) Uiso 0.245(8) 1 d . . P A 2
H38D H 0.372559 0.533166 0.552108 0.054 Uiso 0.245(8) 1 calc R . P A 2
H38E H 0.459831 0.593883 0.622348 0.054 Uiso 0.245(8) 1 calc R . P A 2
H38F H 0.494392 0.560362 0.557346 0.054 Uiso 0.245(8) 1 calc R . P A 2
C37B C 0.5010(18) 0.429(2) 0.6284(12) 0.044(6) Uiso 0.245(8) 1 d . . P A 2
H37D H 0.522740 0.481848 0.671966 0.066 Uiso 0.245(8) 1 calc R . P A 2
H37E H 0.484850 0.358853 0.633205 0.066 Uiso 0.245(8) 1 calc R . P A 2
H37F H 0.559122 0.451793 0.607144 0.066 Uiso 0.245(8) 1 calc R . P A 2
C40B C 0.4487(18) 0.0931(18) 0.4714(11) 0.042(6) Uiso 0.302(9) 1 d . . P B 2
H40D H 0.412213 0.097960 0.505991 0.063 Uiso 0.302(9) 1 calc R . P B 2
H40E H 0.438826 0.019896 0.455428 0.063 Uiso 0.302(9) 1 calc R . P B 2
H40F H 0.525211 0.143563 0.489460 0.063 Uiso 0.302(9) 1 calc R . P B 2
C3S C -0.1254(8) 0.2712(8) 0.3917(5) 0.031(2) Uiso 0.5 1 d . . P C -1
C1S C -0.0429(7) 0.4531(7) 0.4695(5) 0.029(2) Uiso 0.5 1 d . . P C -1
C6S C -0.1288(7) 0.4611(7) 0.4425(4) 0.0250(19) Uiso 0.5 1 d . . P C -1
C2S C -0.0387(7) 0.3616(7) 0.4431(5) 0.029(2) Uiso 0.5 1 d . . P C -1
C5S C -0.2055(9) 0.3798(9) 0.3914(5) 0.041(3) Uiso 0.5 1 d . . P C -1
C4S C -0.2088(8) 0.2856(8) 0.3626(5) 0.039(2) Uiso 0.5 1 d . . P C -1
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
U1 0.01750(9) 0.02310(9) 0.01506(9) 0.00350(6) 0.00167(6) 0.01083(7)
Se1 0.0225(2) 0.0291(2) 0.0190(2) 0.00733(19) 0.00414(18) 0.01281(19)
Se2 0.0232(2) 0.0245(2) 0.0209(2) 0.00827(18) 0.00624(18) 0.01400(19)
C1 0.018(2) 0.026(2) 0.025(2) 0.010(2) -0.0016(18) 0.0102(19)
O4 0.0286(17) 0.0264(17) 0.0264(17) 0.0093(14) 0.0132(14) 0.0172(14)
O5 0.0212(16) 0.0328(18) 0.0179(16) 0.0062(13) 0.0035(13) 0.0127(14)
O3 0.0186(15) 0.0229(16) 0.0165(15) 0.0005(12) -0.0006(12) 0.0107(13)
C16 0.020(2) 0.029(2) 0.022(2) 0.0059(19) 0.0057(19) 0.0124(19)
C2 0.023(2) 0.029(2) 0.021(2) 0.0081(19) 0.0041(19) 0.013(2)
C48 0.019(2) 0.026(2) 0.024(2) 0.0060(19) 0.0030(18) 0.0092(19)
C30 0.021(2) 0.026(2) 0.017(2) 0.0072(18) 0.0034(18) 0.0129(19)
C29 0.020(2) 0.017(2) 0.013(2) 0.0043(17) 0.0013(17) 0.0040(18)
C43 0.020(2) 0.025(2) 0.020(2) 0.0058(18) 0.0036(18) 0.0126(19)
C45 0.021(2) 0.025(2) 0.020(2) 0.0045(19) 0.0038(18) 0.0103(19)
C57 0.022(2) 0.024(2) 0.019(2) 0.0057(18) 0.0047(18) 0.0132(19)
C6 0.026(2) 0.029(3) 0.025(2) 0.005(2) 0.000(2) 0.014(2)
C15 0.023(2) 0.029(2) 0.018(2) 0.0028(19) 0.0058(18) 0.012(2)
C20 0.023(2) 0.037(3) 0.018(2) 0.005(2) 0.0029(19) 0.016(2)
C46 0.020(2) 0.025(2) 0.028(3) 0.006(2) 0.0034(19) 0.0102(19)
C44 0.020(2) 0.027(2) 0.024(2) 0.0095(19) 0.0043(18) 0.0117(19)
C11 0.034(3) 0.026(3) 0.031(3) 0.007(2) 0.006(2) 0.018(2)
C47 0.025(2) 0.022(2) 0.024(2) 0.0084(19) 0.0030(19) 0.0069(19)
C32 0.029(2) 0.026(2) 0.017(2) 0.0006(19) 0.0042(19) 0.009(2)
C31 0.032(3) 0.026(2) 0.021(2) 0.0059(19) 0.010(2) 0.017(2)
C59 0.017(2) 0.020(2) 0.021(2) 0.0054(18) 0.0055(18) 0.0059(17)
C33 0.023(2) 0.032(3) 0.017(2) 0.0046(19) 0.0019(19) 0.011(2)
C25 0.024(2) 0.045(3) 0.028(3) 0.013(2) 0.004(2) 0.021(2)
C58 0.022(2) 0.024(2) 0.020(2) 0.0096(19) 0.0105(18) 0.0092(19)
C26 0.025(3) 0.052(3) 0.046(3) 0.017(3) 0.008(2) 0.026(2)
C34 0.023(2) 0.023(2) 0.020(2) 0.0058(18) 0.0037(18) 0.0109(19)
C18 0.024(2) 0.039(3) 0.029(3) 0.004(2) 0.009(2) 0.014(2)
C19 0.020(2) 0.035(3) 0.025(2) 0.002(2) 0.0037(19) 0.012(2)
C27 0.040(3) 0.067(4) 0.023(3) 0.022(3) 0.011(2) 0.035(3)
C49 0.033(3) 0.024(2) 0.032(3) 0.005(2) 0.011(2) 0.013(2)
C55 0.047(3) 0.032(3) 0.023(3) 0.005(2) 0.007(2) 0.019(2)
C3 0.026(2) 0.028(3) 0.037(3) 0.012(2) 0.011(2) 0.011(2)
C5 0.028(3) 0.024(3) 0.046(3) 0.006(2) 0.007(2) 0.013(2)
C53 0.033(3) 0.032(3) 0.025(3) 0.012(2) 0.011(2) 0.017(2)
C83 0.056(3) 0.034(3) 0.035(3) 0.016(2) 0.022(3) 0.019(3)
C37A 0.040(4) 0.057(5) 0.028(4) -0.014(4) -0.004(3) 0.016(4)
C35 0.039(3) 0.037(3) 0.019(2) -0.001(2) 0.006(2) 0.014(2)
C14 0.029(3) 0.041(3) 0.039(3) 0.016(2) 0.012(2) 0.019(2)
C4 0.027(3) 0.027(3) 0.054(3) 0.013(2) 0.009(2) 0.011(2)
C56 0.045(3) 0.055(3) 0.035(3) 0.023(3) 0.021(3) 0.030(3)
C39 0.058(3) 0.044(3) 0.024(3) 0.010(2) 0.006(2) 0.039(3)
C12 0.045(3) 0.032(3) 0.052(4) 0.005(3) 0.018(3) 0.022(3)
O1 0.0249(16) 0.0214(16) 0.0213(16) 0.0038(13) 0.0067(13) 0.0089(13)
O2 0.0190(15) 0.0356(18) 0.0187(16) 0.0112(14) 0.0048(12) 0.0152(14)
C13 0.043(3) 0.038(3) 0.026(3) 0.006(2) 0.007(2) 0.024(2)
C28 0.031(3) 0.045(3) 0.045(3) 0.016(3) 0.006(2) 0.020(3)
O6 0.0150(15) 0.0283(17) 0.0205(16) -0.0001(13) 0.0008(12) 0.0070(13)
C60 0.017(2) 0.027(3) 0.034(3) 0.003(2) -0.003(2) 0.004(2)
C63 0.033(3) 0.038(3) 0.035(3) -0.001(2) 0.011(2) 0.015(2)
C61 0.025(3) 0.042(3) 0.073(5) -0.002(3) 0.011(3) 0.005(3)
C62 0.032(3) 0.125(7) 0.054(4) -0.017(4) 0.009(3) 0.025(4)
C17 0.025(2) 0.029(3) 0.025(3) 0.003(2) 0.007(2) 0.010(2)
C22 0.038(3) 0.056(4) 0.036(3) 0.021(3) 0.020(2) 0.020(3)
C24 0.031(3) 0.130(7) 0.058(4) 0.049(4) 0.024(3) 0.043(4)
C21 0.024(3) 0.047(3) 0.038(3) 0.013(3) 0.011(2) 0.015(2)
C50 0.113(6) 0.035(3) 0.045(4) 0.013(3) 0.036(4) 0.044(4)
C51 0.044(3) 0.031(3) 0.066(4) -0.006(3) 0.006(3) 0.011(3)
C52 0.048(3) 0.040(3) 0.050(4) 0.007(3) 0.004(3) 0.029(3)
C8A 0.043(4) 0.044(4) 0.189(10) 0.041(5) 0.053(5) 0.012(3)
C10A 0.056(5) 0.112(8) 0.251(14) 0.142(9) 0.010(7) 0.000(5)
C9A 0.140(9) 0.048(5) 0.197(12) -0.028(6) 0.099(9) -0.039(5)
C7 0.034(3) 0.027(3) 0.086(5) 0.013(3) 0.023(3) 0.005(2)
C40A 0.045(5) 0.036(5) 0.025(4) 0.011(3) 0.003(4) 0.024(4)
C23 0.042(4) 0.051(4) 0.074(5) 0.001(3) 0.032(3) -0.001(3)
C42A 0.052(5) 0.037(4) 0.022(4) 0.004(3) 0.001(3) 0.035(4)
C38A 0.043(4) 0.042(4) 0.029(4) -0.009(3) 0.002(3) 0.019(4)
C36A 0.081(6) 0.061(5) 0.022(4) 0.014(4) 0.013(4) 0.030(5)
C41A 0.028(4) 0.048(5) 0.034(4) 0.000(4) -0.001(3) 0.023(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
U1 Se1 3.1472(5) . ?
U1 Se2 3.1993(5) . ?
U1 O4 2.139(3) . ?
U1 O5 2.098(3) . ?
U1 O3 2.144(3) . ?
U1 O1 2.164(3) . ?
U1 O2 2.150(3) . ?
U1 O6 2.508(3) . ?
Se1 C16 1.918(4) . ?
Se1 C2 1.924(4) . ?
Se2 C30 1.920(4) . ?
Se2 C44 1.927(4) . ?
C1 C2 1.397(6) . ?
C1 C6 1.418(6) . ?
C1 O1 1.350(5) . ?
O4 C43 1.353(5) . ?
O5 C57 1.354(5) . ?
O3 C29 1.338(5) . ?
C16 C15 1.397(6) . ?
C16 C17 1.385(6) . ?
C2 C3 1.392(6) . ?
C48 C43 1.417(6) . ?
C48 C47 1.382(6) . ?
C48 C53 1.538(6) . ?
C30 C29 1.390(6) . ?
C30 C31 1.392(6) . ?
C29 C34 1.418(6) . ?
C43 C44 1.386(6) . ?
C45 C46 1.384(6) . ?
C45 C44 1.389(6) . ?
C57 C59 1.395(6) . ?
C57 C58 1.396(6) . ?
C6 C11 1.545(7) . ?
C6 C5 1.387(6) . ?
C15 C20 1.409(6) . ?
C15 O2 1.356(5) . ?
C20 C25 1.542(7) . ?
C20 C19 1.385(6) . ?
C46 C47 1.396(6) . ?
C46 C49 1.526(6) . ?
C11 C14 1.536(6) . ?
C11 C12 1.538(6) . ?
C11 C13 1.522(7) . ?
C32 C31 1.387(6) . ?
C32 C33 1.392(6) . ?
C32 C35 1.538(6) . ?
C59 C58 1.374(6) 2 ?
C33 C34 1.398(6) . ?
C25 C26 1.537(6) . ?
C25 C27 1.541(7) . ?
C25 C28 1.535(7) . ?
C34 C39 1.532(6) . ?
C18 C19 1.380(7) . ?
C18 C17 1.391(6) . ?
C18 C21 1.541(6) . ?
C49 C50 1.524(7) . ?
C49 C51 1.536(7) . ?
C49 C52 1.545(7) . ?
C55 C53 1.547(7) . ?
C3 C4 1.380(7) . ?
C5 C4 1.408(7) . ?
C53 C83 1.527(6) . ?
C53 C56 1.537(6) . ?
C37A C35 1.546(9) . ?
C35 C38A 1.464(8) . ?
C35 C36A 1.571(9) . ?
C35 C36B 1.60(2) . ?
C35 C38B 1.64(2) . ?
C35 C37B 1.37(2) . ?
C4 C7 1.543(7) . ?
C39 C40A 1.545(9) . ?
C39 C42A 1.485(8) . ?
C39 C41A 1.620(9) . ?
C39 C42B 1.78(2) . ?
C39 C41B 1.50(2) . ?
C39 C40B 1.43(2) . ?
O6 C60 1.460(5) . ?
O6 C63 1.458(5) . ?
C60 C61 1.488(7) . ?
C63 C62 1.489(8) . ?
C61 C62 1.445(8) . ?
C22 C21 1.530(7) . ?
C24 C21 1.532(7) . ?
C21 C23 1.539(8) . ?
C8A C7 1.503(8) . ?
C10A C7 1.519(10) . ?
C9A C7 1.499(11) . ?
C3S C2S 1.438(13) . ?
C3S C4S 1.384(14) . ?
C1S C6S 1.344(12) . ?
C1S C2S 1.353(13) . ?
C6S C5S 1.338(13) . ?
C5S C4S 1.346(14) . ?
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
Se1 U1 Se2 67.722(12) . . ?
O4 U1 Se1 131.61(8) . . ?
O4 U1 Se2 64.63(8) . . ?
O4 U1 O3 93.06(11) . . ?
O4 U1 O1 162.96(11) . . ?
O4 U1 O2 91.40(11) . . ?
O4 U1 O6 79.62(10) . . ?
O5 U1 Se1 129.50(8) . . ?
O5 U1 Se2 139.42(8) . . ?
O5 U1 O4 85.22(11) . . ?
O5 U1 O3 148.65(11) . . ?
O5 U1 O1 84.00(11) . . ?
O5 U1 O2 83.79(11) . . ?
O5 U1 O6 74.75(10) . . ?
O3 U1 Se1 73.21(8) . . ?
O3 U1 Se2 64.09(7) . . ?
O3 U1 O1 89.32(11) . . ?
O3 U1 O2 127.56(11) . . ?
O3 U1 O6 74.16(10) . . ?
O1 U1 Se1 65.12(8) . . ?
O1 U1 Se2 130.81(8) . . ?
O1 U1 O6 84.83(10) . . ?
O2 U1 Se1 65.34(8) . . ?
O2 U1 Se2 71.19(8) . . ?
O2 U1 O1 100.49(11) . . ?
O2 U1 O6 157.28(10) . . ?
O6 U1 Se1 135.27(7) . . ?
O6 U1 Se2 121.65(7) . . ?
C16 Se1 U1 93.22(13) . . ?
C16 Se1 C2 100.81(18) . . ?
C2 Se1 U1 91.46(13) . . ?
C30 Se2 U1 92.41(13) . . ?
C30 Se2 C44 103.52(18) . . ?
C44 Se2 U1 92.24(13) . . ?
C2 C1 C6 118.5(4) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 122.5(4) . . ?
C43 O4 U1 145.2(3) . . ?
C57 O5 U1 151.4(3) . . ?
C29 O3 U1 146.3(3) . . ?
C15 C16 Se1 117.9(3) . . ?
C17 C16 Se1 120.4(3) . . ?
C17 C16 C15 121.6(4) . . ?
C1 C2 Se1 117.1(3) . . ?
C3 C2 Se1 120.4(3) . . ?
C3 C2 C1 122.4(4) . . ?
C43 C48 C53 121.4(4) . . ?
C47 C48 C43 116.5(4) . . ?
C47 C48 C53 122.1(4) . . ?
C29 C30 Se2 116.8(3) . . ?
C29 C30 C31 122.4(4) . . ?
C31 C30 Se2 120.6(3) . . ?
O3 C29 C30 119.2(4) . . ?
O3 C29 C34 122.1(4) . . ?
C30 C29 C34 118.7(4) . . ?
O4 C43 C48 121.6(4) . . ?
O4 C43 C44 119.0(4) . . ?
C44 C43 C48 119.4(4) . . ?
C46 C45 C44 120.0(4) . . ?
O5 C57 C59 119.4(4) . . ?
O5 C57 C58 120.4(4) . . ?
C59 C57 C58 120.2(4) . . ?
C1 C6 C11 121.3(4) . . ?
C5 C6 C1 117.2(4) . . ?
C5 C6 C11 121.6(4) . . ?
C16 C15 C20 119.3(4) . . ?
O2 C15 C16 118.1(4) . . ?
O2 C15 C20 122.6(4) . . ?
C15 C20 C25 122.0(4) . . ?
C19 C20 C15 117.0(4) . . ?
C19 C20 C25 121.0(4) . . ?
C45 C46 C47 117.1(4) . . ?
C45 C46 C49 122.1(4) . . ?
C47 C46 C49 120.8(4) . . ?
C43 C44 Se2 117.7(3) . . ?
C43 C44 C45 122.0(4) . . ?
C45 C44 Se2 119.9(3) . . ?
C14 C11 C6 109.2(4) . . ?
C14 C11 C12 107.4(4) . . ?
C12 C11 C6 112.0(4) . . ?
C13 C11 C6 111.2(4) . . ?
C13 C11 C14 109.4(4) . . ?
C13 C11 C12 107.6(4) . . ?
C48 C47 C46 125.0(4) . . ?
C31 C32 C33 117.3(4) . . ?
C31 C32 C35 122.3(4) . . ?
C33 C32 C35 120.4(4) . . ?
C32 C31 C30 119.9(4) . . ?
C58 C59 C57 120.0(4) 2 . ?
C32 C33 C34 124.4(4) . . ?
C26 C25 C20 112.4(4) . . ?
C26 C25 C27 107.2(4) . . ?
C27 C25 C20 111.3(4) . . ?
C28 C25 C20 109.6(4) . . ?
C28 C25 C26 107.1(4) . . ?
C28 C25 C27 109.2(4) . . ?
C59 C58 C57 119.8(4) 2 . ?
C29 C34 C39 124.3(4) . . ?
C33 C34 C29 116.8(4) . . ?
C33 C34 C39 118.8(4) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C21 123.1(4) . . ?
C17 C18 C21 118.9(4) . . ?
C18 C19 C20 124.2(4) . . ?
C46 C49 C51 108.4(4) . . ?
C46 C49 C52 109.8(4) . . ?
C50 C49 C46 112.9(4) . . ?
C50 C49 C51 108.5(5) . . ?
C50 C49 C52 108.3(5) . . ?
C51 C49 C52 108.9(4) . . ?
C4 C3 C2 120.1(4) . . ?
C6 C5 C4 124.5(5) . . ?
C48 C53 C55 108.3(4) . . ?
C83 C53 C48 111.9(4) . . ?
C83 C53 C55 107.2(4) . . ?
C83 C53 C56 108.1(4) . . ?
C56 C53 C48 111.4(4) . . ?
C56 C53 C55 109.9(4) . . ?
C32 C35 C37A 109.2(4) . . ?
C32 C35 C36A 108.4(5) . . ?
C32 C35 C36B 105.2(9) . . ?
C32 C35 C38B 102.7(8) . . ?
C37A C35 C36A 104.7(6) . . ?
C38A C35 C32 113.9(5) . . ?
C38A C35 C37A 110.3(5) . . ?
C38A C35 C36A 110.0(5) . . ?
C36B C35 C38B 103.9(11) . . ?
C37B C35 C32 118.6(11) . . ?
C37B C35 C36B 114.1(14) . . ?
C37B C35 C38B 110.8(13) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 121.2(5) . . ?
C5 C4 C7 121.7(5) . . ?
C34 C39 C40A 108.0(5) . . ?
C34 C39 C41A 106.6(4) . . ?
C34 C39 C42B 100.2(7) . . ?
C40A C39 C41A 107.2(5) . . ?
C42A C39 C34 118.2(4) . . ?
C42A C39 C40A 109.7(5) . . ?
C42A C39 C41A 106.7(5) . . ?
C41B C39 C34 115.6(9) . . ?
C41B C39 C42B 100.1(11) . . ?
C40B C39 C34 118.3(10) . . ?
C40B C39 C42B 97.5(12) . . ?
C40B C39 C41B 118.5(12) . . ?
C1 O1 U1 139.3(3) . . ?
C15 O2 U1 144.2(3) . . ?
C60 O6 U1 122.9(3) . . ?
C63 O6 U1 126.6(2) . . ?
C63 O6 C60 109.2(3) . . ?
O6 C60 C61 105.4(4) . . ?
O6 C63 C62 105.6(4) . . ?
C62 C61 C60 106.0(5) . . ?
C61 C62 C63 106.9(5) . . ?
C16 C17 C18 119.6(4) . . ?
C22 C21 C18 109.9(4) . . ?
C22 C21 C24 109.0(4) . . ?
C22 C21 C23 110.4(5) . . ?
C24 C21 C18 111.9(4) . . ?
C24 C21 C23 107.0(5) . . ?
C23 C21 C18 108.6(4) . . ?
C8A C7 C4 111.3(5) . . ?
C8A C7 C10A 108.4(7) . . ?
C10A C7 C4 108.6(5) . . ?
C9A C7 C4 112.0(6) . . ?
C9A C7 C8A 106.2(7) . . ?
C9A C7 C10A 110.3(8) . . ?
C4S C3S C2S 117.5(9) . . ?
C6S C1S C2S 117.5(9) . . ?
C5S C6S C1S 119.4(9) . . ?
C1S C2S C3S 122.6(9) . . ?
C6S C5S C4S 127.2(10) . . ?
C5S C4S C3S 115.2(10) . . ?
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
U1 O4 C43 C48 -160.3(3) . . . . ?
U1 O4 C43 C44 17.2(7) . . . . ?
U1 O5 C57 C59 150.9(4) . . . . ?
U1 O5 C57 C58 -29.3(8) . . . . ?
U1 O3 C29 C30 -2.0(7) . . . . ?
U1 O3 C29 C34 178.4(3) . . . . ?
U1 O6 C60 C61 179.3(3) . . . . ?
U1 O6 C63 C62 164.2(4) . . . . ?
Se1 C16 C15 C20 -172.2(3) . . . . ?
Se1 C16 C15 O2 7.4(5) . . . . ?
Se1 C16 C17 C18 176.5(3) . . . . ?
Se1 C2 C3 C4 -178.5(4) . . . . ?
Se2 C30 C29 O3 11.4(5) . . . . ?
Se2 C30 C29 C34 -168.9(3) . . . . ?
Se2 C30 C31 C32 175.1(3) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C6 C11 C14 59.8(5) . . . . ?
C1 C6 C11 C12 178.6(4) . . . . ?
C1 C6 C11 C13 -61.0(5) . . . . ?
C1 C6 C5 C4 -2.4(7) . . . . ?
O4 C43 C44 Se2 -7.5(5) . . . . ?
O4 C43 C44 C45 179.3(4) . . . . ?
O5 C57 C59 C58 -179.3(4) . . . 2 ?
O5 C57 C58 C59 179.3(4) . . . 2 ?
O3 C29 C34 C33 171.9(4) . . . . ?
O3 C29 C34 C39 -9.1(7) . . . . ?
C16 C15 C20 C25 173.2(4) . . . . ?
C16 C15 C20 C19 -5.0(6) . . . . ?
C16 C15 O2 U1 -17.1(7) . . . . ?
C2 C1 C6 C11 -175.0(4) . . . . ?
C2 C1 C6 C5 4.2(6) . . . . ?
C2 C1 O1 U1 -29.1(6) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C2 C3 C4 C7 -178.9(5) . . . . ?
C48 C43 C44 Se2 170.1(3) . . . . ?
C48 C43 C44 C45 -3.1(6) . . . . ?
C30 C29 C34 C33 -7.7(6) . . . . ?
C30 C29 C34 C39 171.2(4) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C29 C34 C39 C40A -131.0(5) . . . . ?
C29 C34 C39 C42A -5.9(8) . . . . ?
C29 C34 C39 C41A 114.1(5) . . . . ?
C29 C34 C39 C42B -52.7(9) . . . . ?
C29 C34 C39 C41B 53.8(11) . . . . ?
C29 C34 C39 C40B -157.0(11) . . . . ?
C43 C48 C47 C46 -1.4(7) . . . . ?
C43 C48 C53 C55 64.5(5) . . . . ?
C43 C48 C53 C83 -177.6(4) . . . . ?
C43 C48 C53 C56 -56.5(6) . . . . ?
C45 C46 C47 C48 -1.6(7) . . . . ?
C45 C46 C49 C50 3.4(7) . . . . ?
C45 C46 C49 C51 123.7(5) . . . . ?
C45 C46 C49 C52 -117.5(5) . . . . ?
C6 C1 C2 Se1 174.9(3) . . . . ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C6 C1 O1 U1 151.8(3) . . . . ?
C6 C5 C4 C3 -1.1(8) . . . . ?
C6 C5 C4 C7 -179.4(5) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C15 C20 C25 C26 -177.7(4) . . . . ?
C15 C20 C25 C27 62.1(6) . . . . ?
C15 C20 C25 C28 -58.7(6) . . . . ?
C15 C20 C19 C18 2.3(7) . . . . ?
C20 C15 O2 U1 162.5(3) . . . . ?
C46 C45 C44 Se2 -173.1(3) . . . . ?
C46 C45 C44 C43 0.0(7) . . . . ?
C44 C45 C46 C47 2.3(6) . . . . ?
C44 C45 C46 C49 -178.2(4) . . . . ?
C11 C6 C5 C4 176.8(5) . . . . ?
C47 C48 C43 O4 -178.7(4) . . . . ?
C47 C48 C43 C44 3.7(6) . . . . ?
C47 C48 C53 C55 -111.2(5) . . . . ?
C47 C48 C53 C83 6.7(6) . . . . ?
C47 C48 C53 C56 127.9(5) . . . . ?
C47 C46 C49 C50 -177.1(5) . . . . ?
C47 C46 C49 C51 -56.8(6) . . . . ?
C47 C46 C49 C52 62.0(6) . . . . ?
C32 C33 C34 C29 3.9(7) . . . . ?
C32 C33 C34 C39 -175.0(4) . . . . ?
C31 C30 C29 O3 -174.0(4) . . . . ?
C31 C30 C29 C34 5.7(6) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C31 C32 C35 C37A -123.0(6) . . . . ?
C31 C32 C35 C38A 0.7(7) . . . . ?
C31 C32 C35 C36A 123.5(6) . . . . ?
C31 C32 C35 C36B 58.5(10) . . . . ?
C31 C32 C35 C38B -50.0(9) . . . . ?
C31 C32 C35 C37B -172.5(13) . . . . ?
C59 C57 C58 C59 -0.9(7) . . . 2 ?
C33 C32 C31 C30 -4.6(7) . . . . ?
C33 C32 C35 C37A 57.8(7) . . . . ?
C33 C32 C35 C38A -178.5(5) . . . . ?
C33 C32 C35 C36A -55.7(6) . . . . ?
C33 C32 C35 C36B -120.7(9) . . . . ?
C33 C32 C35 C38B 130.9(9) . . . . ?
C33 C32 C35 C37B 8.3(14) . . . . ?
C33 C34 C39 C40A 47.9(7) . . . . ?
C33 C34 C39 C42A 173.0(5) . . . . ?
C33 C34 C39 C41A -67.0(6) . . . . ?
C33 C34 C39 C42B 126.2(8) . . . . ?
C33 C34 C39 C41B -127.3(10) . . . . ?
C33 C34 C39 C40B 21.9(12) . . . . ?
C25 C20 C19 C18 -176.0(4) . . . . ?
C58 C57 C59 C58 0.9(7) . . . 2 ?
C19 C20 C25 C26 0.5(6) . . . . ?
C19 C20 C25 C27 -119.7(5) . . . . ?
C19 C20 C25 C28 119.5(5) . . . . ?
C19 C18 C17 C16 -3.5(7) . . . . ?
C19 C18 C21 C22 -121.9(5) . . . . ?
C19 C18 C21 C24 -0.6(7) . . . . ?
C19 C18 C21 C23 117.3(6) . . . . ?
C49 C46 C47 C48 178.9(4) . . . . ?
C3 C4 C7 C8A 40.8(8) . . . . ?
C3 C4 C7 C10A -78.4(8) . . . . ?
C3 C4 C7 C9A 159.5(8) . . . . ?
C5 C6 C11 C14 -119.4(5) . . . . ?
C5 C6 C11 C12 -0.6(6) . . . . ?
C5 C6 C11 C13 119.8(5) . . . . ?
C5 C4 C7 C8A -141.0(6) . . . . ?
C5 C4 C7 C10A 99.8(8) . . . . ?
C5 C4 C7 C9A -22.3(9) . . . . ?
C53 C48 C43 O4 5.4(6) . . . . ?
C53 C48 C43 C44 -172.2(4) . . . . ?
C53 C48 C47 C46 174.4(4) . . . . ?
C35 C32 C31 C30 176.2(4) . . . . ?
C35 C32 C33 C34 -178.5(4) . . . . ?
O1 C1 C2 Se1 -4.2(5) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
O1 C1 C6 C11 4.1(6) . . . . ?
O1 C1 C6 C5 -176.7(4) . . . . ?
O2 C15 C20 C25 -6.3(7) . . . . ?
O2 C15 C20 C19 175.4(4) . . . . ?
O6 C60 C61 C62 24.2(7) . . . . ?
O6 C63 C62 C61 18.3(8) . . . . ?
C60 O6 C63 C62 -2.9(6) . . . . ?
C60 C61 C62 C63 -26.4(8) . . . . ?
C63 O6 C60 C61 -12.9(5) . . . . ?
C17 C16 C15 C20 3.7(7) . . . . ?
C17 C16 C15 O2 -176.7(4) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C17 C18 C21 C22 58.1(6) . . . . ?
C17 C18 C21 C24 179.4(5) . . . . ?
C17 C18 C21 C23 -62.8(6) . . . . ?
C21 C18 C19 C20 -178.0(4) . . . . ?
C21 C18 C17 C16 176.5(4) . . . . ?
C1S C6S C5S C4S 1.2(17) . . . . ?
C6S C1S C2S C3S -5.2(14) . . . . ?
C6S C5S C4S C3S 3.1(17) . . . . ?
C2S C3S C4S C5S -7.8(14) . . . . ?
C2S C1S C6S C5S -0.1(14) . . . . ?
C4S C3S C2S C1S 9.4(15) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 262.4 43.3 ?
2 -0.500 0.326 0.000 616.3 126.4 ?
_shelx_res_file
;
TITL Mel in P1
mel_sq.res
created by SHELXL-2017/1 at 10:25:38 on 01-Aug-2018
CELL 0.71073 14.3383 14.4734 21.5834 102.642 98.558 114.946
ZERR 1 0.0009 0.0009 0.0019 0.001 0.001 0.001
LATT 1
SFAC C H O Se U
UNIT 154 212 12 4 2
EQIV $1 -X,1-Y,1-Z
L.S. 60 0 91
PLAN 20
SIZE 0.05 0.2 0.25
TEMP -173
FREE C1S C1S_$1
CONN 3 C6S
GRID
BOND
CONF
ABIN
fmap 2
acta
MERG 2
OMIT -2 0 3
OMIT 1 1 1
OMIT 1 2 0
OMIT 0 0 1
OMIT -3 0 4
OMIT 0 -2 2
OMIT 0 -1 5
OMIT -1 -2 4
OMIT -1 1 1
OMIT 1 -1 1
REM
REM
REM
WGHT 0.048200 3.241600
FVAR 0.08033 0.75518 0.69839
U1 5 0.151304 0.113649 0.228546 11.00000 0.01750 0.02310 =
0.01506 0.00350 0.00167 0.01083
SE1 4 0.008180 -0.020958 0.306282 11.00000 0.02251 0.02911 =
0.01900 0.00733 0.00414 0.01281
SE2 4 0.122996 0.261740 0.350146 11.00000 0.02316 0.02452 =
0.02086 0.00827 0.00624 0.01400
C1 1 0.048644 -0.147621 0.203715 11.00000 0.01824 0.02594 =
0.02533 0.00962 -0.00157 0.01019
O4 3 0.211078 0.278487 0.233505 11.00000 0.02862 0.02640 =
0.02641 0.00929 0.01321 0.01719
O5 3 0.128841 0.083426 0.126429 11.00000 0.02116 0.03280 =
0.01787 0.00621 0.00347 0.01274
O3 3 0.254227 0.152000 0.323499 11.00000 0.01861 0.02291 =
0.01647 0.00046 -0.00063 0.01067
C16 1 -0.113080 -0.006326 0.269225 11.00000 0.01983 0.02879 =
0.02223 0.00585 0.00570 0.01236
C2 1 -0.019348 -0.153544 0.244509 11.00000 0.02285 0.02873 =
0.02126 0.00811 0.00414 0.01335
C48 1 0.241087 0.455952 0.233524 11.00000 0.01851 0.02554 =
0.02401 0.00604 0.00301 0.00916
C30 1 0.244253 0.275000 0.410369 11.00000 0.02089 0.02623 =
0.01741 0.00721 0.00344 0.01285
C29 1 0.286497 0.207667 0.387717 11.00000 0.01997 0.01725 =
0.01317 0.00426 0.00132 0.00405
C43 1 0.212897 0.372390 0.262447 11.00000 0.01963 0.02542 =
0.01992 0.00576 0.00362 0.01262
C45 1 0.183720 0.479968 0.353181 11.00000 0.02083 0.02535 =
0.02016 0.00451 0.00383 0.01035
AFIX 43
H45 2 0.162434 0.486306 0.392873 11.00000 -1.20000
AFIX 0
C57 1 0.064822 0.041674 0.063953 11.00000 0.02161 0.02437 =
0.01946 0.00566 0.00468 0.01317
C6 1 0.036073 -0.244549 0.161451 11.00000 0.02568 0.02885 =
0.02455 0.00517 -0.00004 0.01408
C15 1 -0.101958 0.053555 0.225552 11.00000 0.02282 0.02925 =
0.01790 0.00282 0.00580 0.01218
C20 1 -0.184648 0.077054 0.203812 11.00000 0.02333 0.03739 =
0.01848 0.00461 0.00289 0.01575
C46 1 0.215845 0.565044 0.327924 11.00000 0.02040 0.02523 =
0.02795 0.00579 0.00342 0.01018
C44 1 0.182598 0.385319 0.320498 11.00000 0.02000 0.02676 =
0.02405 0.00949 0.00433 0.01173
C11 1 0.114128 -0.244348 0.119199 11.00000 0.03413 0.02648 =
0.03064 0.00654 0.00578 0.01825
C47 1 0.242285 0.549014 0.268197 11.00000 0.02474 0.02238 =
0.02431 0.00838 0.00301 0.00692
AFIX 43
H47 2 0.262651 0.606432 0.249998 11.00000 -1.20000
AFIX 0
C32 1 0.363491 0.345245 0.519458 11.00000 0.02875 0.02568 =
0.01678 0.00057 0.00423 0.00855
C31 1 0.281009 0.342669 0.475172 11.00000 0.03244 0.02600 =
0.02116 0.00593 0.00950 0.01728
AFIX 43
H31 2 0.249656 0.386996 0.489033 11.00000 -1.20000
AFIX 0
C59 1 0.099639 0.089585 0.016558 11.00000 0.01690 0.01963 =
0.02092 0.00543 0.00549 0.00593
AFIX 43
H59 2 0.168045 0.150466 0.028148 11.00000 -1.20000
AFIX 0
C33 1 0.400761 0.272815 0.497573 11.00000 0.02330 0.03218 =
0.01750 0.00459 0.00186 0.01111
AFIX 43
H33 2 0.455431 0.272292 0.528116 11.00000 -1.20000
AFIX 0
C25 1 -0.172703 0.152796 0.161754 11.00000 0.02398 0.04500 =
0.02768 0.01270 0.00420 0.02083
C58 1 -0.035015 -0.048746 0.046884 11.00000 0.02210 0.02437 =
0.02026 0.00962 0.01045 0.00924
AFIX 43
H58 2 -0.058211 -0.081947 0.079024 11.00000 -1.20000
AFIX 0
C26 1 -0.271651 0.169462 0.146522 11.00000 0.02497 0.05220 =
0.04636 0.01691 0.00780 0.02599
AFIX 137
H26A 2 -0.334001 0.100604 0.120667 11.00000 -1.50000
H26B 2 -0.259396 0.220078 0.121235 11.00000 -1.50000
H26C 2 -0.284628 0.198328 0.187954 11.00000 -1.50000
AFIX 0
C34 1 0.363142 0.200807 0.433673 11.00000 0.02308 0.02307 =
0.02023 0.00575 0.00372 0.01095
C18 1 -0.290982 -0.032025 0.264154 11.00000 0.02424 0.03929 =
0.02935 0.00387 0.00948 0.01425
C19 1 -0.276940 0.031315 0.223380 11.00000 0.01989 0.03454 =
0.02513 0.00246 0.00370 0.01181
AFIX 43
H19 2 -0.334299 0.044370 0.207733 11.00000 -1.20000
AFIX 0
C27 1 -0.155676 0.108315 0.095102 11.00000 0.03972 0.06651 =
0.02331 0.02186 0.01127 0.03515
AFIX 137
H27A 2 -0.091013 0.099917 0.102938 11.00000 -1.50000
H27B 2 -0.147690 0.158295 0.069667 11.00000 -1.50000
H27C 2 -0.217498 0.038451 0.070318 11.00000 -1.50000
AFIX 0
C49 1 0.221673 0.671890 0.362872 11.00000 0.03350 0.02431 =
0.03158 0.00464 0.01139 0.01300
C55 1 0.155774 0.353243 0.113486 11.00000 0.04655 0.03222 =
0.02341 0.00547 0.00716 0.01902
AFIX 137
H55A 2 0.167246 0.342198 0.069395 11.00000 -1.50000
H55B 2 0.100856 0.376569 0.114418 11.00000 -1.50000
H55C 2 0.132258 0.285833 0.124053 11.00000 -1.50000
AFIX 0
C3 1 -0.101459 -0.250639 0.243205 11.00000 0.02609 0.02816 =
0.03717 0.01206 0.01132 0.01075
AFIX 43
H3 2 -0.145333 -0.251422 0.272224 11.00000 -1.20000
AFIX 0
C5 1 -0.048335 -0.339344 0.160338 11.00000 0.02815 0.02394 =
0.04620 0.00609 0.00707 0.01350
AFIX 43
H5 2 -0.059042 -0.404455 0.130883 11.00000 -1.20000
AFIX 0
C53 1 0.261468 0.440263 0.164931 11.00000 0.03307 0.03244 =
0.02540 0.01242 0.01148 0.01689
C83 1 0.295167 0.542517 0.145382 11.00000 0.05612 0.03437 =
0.03518 0.01637 0.02225 0.01927
AFIX 137
H83A 2 0.361517 0.600018 0.177427 11.00000 -1.50000
H83B 2 0.238787 0.563969 0.144772 11.00000 -1.50000
H83C 2 0.306819 0.529176 0.101402 11.00000 -1.50000
AFIX 0
PART 1
C37A 1 0.533635 0.492088 0.601884 21.00000 0.04039 0.05705 =
0.02789 -0.01416 -0.00374 0.01581
AFIX 33
H37A 2 0.565844 0.445014 0.590985 21.00000 -1.50000
H37B 2 0.545885 0.538347 0.573690 21.00000 -1.50000
H37C 2 0.566216 0.536615 0.648272 21.00000 -1.50000
AFIX 0
PART 0
C35 1 0.412118 0.423137 0.590378 11.00000 0.03891 0.03699 =
0.01948 -0.00051 0.00574 0.01384
C14 1 0.227786 -0.193198 0.164816 11.00000 0.02930 0.04072 =
0.03911 0.01629 0.01192 0.01912
AFIX 137
H14A 2 0.230166 -0.236466 0.193572 11.00000 -1.50000
H14B 2 0.247700 -0.120379 0.191868 11.00000 -1.50000
H14C 2 0.278013 -0.190112 0.138116 11.00000 -1.50000
AFIX 0
C4 1 -0.119232 -0.345748 0.199833 11.00000 0.02677 0.02672 =
0.05409 0.01274 0.00948 0.01105
C56 1 0.349158 0.406110 0.162260 11.00000 0.04543 0.05455 =
0.03521 0.02343 0.02135 0.03017
AFIX 137
H56A 2 0.414461 0.459100 0.196984 11.00000 -1.50000
H56B 2 0.363818 0.401682 0.119080 11.00000 -1.50000
H56C 2 0.325113 0.335770 0.169014 11.00000 -1.50000
AFIX 0
C39 1 0.404829 0.119244 0.417906 11.00000 0.05780 0.04432 =
0.02399 0.01037 0.00594 0.03864
C12 1 0.086350 -0.358571 0.078686 11.00000 0.04452 0.03163 =
0.05194 0.00461 0.01842 0.02240
AFIX 137
H12A 2 0.140055 -0.355240 0.054741 11.00000 -1.50000
H12B 2 0.015738 -0.392098 0.047113 11.00000 -1.50000
H12C 2 0.085553 -0.401173 0.108384 11.00000 -1.50000
AFIX 0
O1 3 0.124551 -0.050213 0.206598 11.00000 0.02493 0.02144 =
0.02128 0.00375 0.00674 0.00890
O2 3 -0.010823 0.087418 0.206080 11.00000 0.01903 0.03564 =
0.01873 0.01120 0.00479 0.01520
C13 1 0.112496 -0.182030 0.071030 11.00000 0.04347 0.03756 =
0.02565 0.00564 0.00679 0.02375
AFIX 137
H13A 2 0.133818 -0.107555 0.095625 11.00000 -1.50000
H13B 2 0.040161 -0.215057 0.041606 11.00000 -1.50000
H13C 2 0.162458 -0.183346 0.044840 11.00000 -1.50000
AFIX 0
C28 1 -0.077041 0.263606 0.199435 11.00000 0.03136 0.04512 =
0.04506 0.01634 0.00604 0.02048
AFIX 137
H28A 2 -0.088905 0.293559 0.241037 11.00000 -1.50000
H28B 2 -0.069329 0.311532 0.172559 11.00000 -1.50000
H28C 2 -0.011816 0.256468 0.208766 11.00000 -1.50000
AFIX 0
O6 3 0.331767 0.154648 0.210919 11.00000 0.01500 0.02833 =
0.02053 -0.00007 0.00082 0.00702
C60 1 0.430337 0.247062 0.254511 11.00000 0.01712 0.02729 =
0.03374 0.00274 -0.00319 0.00397
AFIX 23
H60A 2 0.440577 0.243693 0.300194 11.00000 -1.20000
H60B 2 0.428600 0.314798 0.254757 11.00000 -1.20000
AFIX 0
C63 1 0.353609 0.108404 0.151220 11.00000 0.03302 0.03785 =
0.03501 -0.00066 0.01113 0.01535
AFIX 23
H63A 2 0.307443 0.106772 0.111581 11.00000 -1.20000
H63B 2 0.340579 0.034287 0.147399 11.00000 -1.20000
AFIX 0
C61 1 0.517514 0.240643 0.227148 11.00000 0.02548 0.04182 =
0.07338 -0.00191 0.01101 0.00456
AFIX 23
H61A 2 0.574234 0.313371 0.232437 11.00000 -1.20000
H61B 2 0.549588 0.204409 0.250050 11.00000 -1.20000
AFIX 0
C62 1 0.468289 0.179383 0.158069 11.00000 0.03223 0.12490 =
0.05408 -0.01687 0.00917 0.02474
AFIX 23
H62A 2 0.503337 0.135891 0.143027 11.00000 -1.20000
H62B 2 0.474936 0.227988 0.131159 11.00000 -1.20000
AFIX 0
C17 1 -0.205866 -0.048397 0.288848 11.00000 0.02508 0.02888 =
0.02488 0.00348 0.00690 0.00957
AFIX 43
H17 2 -0.211367 -0.088204 0.318993 11.00000 -1.20000
AFIX 0
C22 1 -0.374348 -0.048106 0.358477 11.00000 0.03810 0.05614 =
0.03579 0.02074 0.01985 0.02025
AFIX 137
H22A 2 -0.321209 -0.066403 0.378543 11.00000 -1.50000
H22B 2 -0.440899 -0.084116 0.370387 11.00000 -1.50000
H22C 2 -0.347128 0.029759 0.374607 11.00000 -1.50000
AFIX 0
C24 1 -0.480368 -0.057557 0.252501 11.00000 0.03141 0.12970 =
0.05778 0.04924 0.02364 0.04301
AFIX 137
H24A 2 -0.455254 0.019797 0.270080 11.00000 -1.50000
H24B 2 -0.547339 -0.096658 0.263197 11.00000 -1.50000
H24C 2 -0.492550 -0.078318 0.204484 11.00000 -1.50000
AFIX 0
C21 1 -0.395909 -0.084894 0.283357 11.00000 0.02387 0.04681 =
0.03812 0.01345 0.01122 0.01496
C50 1 0.195230 0.675521 0.428895 11.00000 0.11268 0.03545 =
0.04522 0.01288 0.03582 0.04366
AFIX 137
H50A 2 0.243810 0.660991 0.457392 11.00000 -1.50000
H50B 2 0.121301 0.621142 0.421625 11.00000 -1.50000
H50C 2 0.203573 0.746766 0.450128 11.00000 -1.50000
AFIX 0
C51 1 0.335729 0.761557 0.375109 11.00000 0.04428 0.03083 =
0.06640 -0.00591 0.00558 0.01130
AFIX 137
H51A 2 0.342848 0.829840 0.401336 11.00000 -1.50000
H51B 2 0.350059 0.767268 0.332730 11.00000 -1.50000
H51C 2 0.387047 0.744769 0.399067 11.00000 -1.50000
AFIX 0
C52 1 0.142654 0.693034 0.318668 11.00000 0.04769 0.04037 =
0.05029 0.00717 0.00368 0.02941
AFIX 137
H52A 2 0.147271 0.762073 0.341124 11.00000 -1.50000
H52B 2 0.069721 0.635590 0.310046 11.00000 -1.50000
H52C 2 0.160838 0.694855 0.276790 11.00000 -1.50000
AFIX 0
C8A 1 -0.310554 -0.445696 0.201438 11.00000 0.04295 0.04444 =
0.18897 0.04083 0.05297 0.01238
AFIX 137
H8AA 2 -0.295774 -0.392410 0.243438 11.00000 -1.50000
H8AB 2 -0.367217 -0.515585 0.199286 11.00000 -1.50000
H8AC 2 -0.333646 -0.423471 0.164837 11.00000 -1.50000
AFIX 0
C10A 1 -0.176377 -0.487925 0.253965 11.00000 0.05622 0.11238 =
0.25076 0.14174 0.01019 -0.00016
AFIX 137
H10A 2 -0.173451 -0.440730 0.295243 11.00000 -1.50000
H10B 2 -0.105494 -0.482489 0.255715 11.00000 -1.50000
H10C 2 -0.227900 -0.562238 0.248042 11.00000 -1.50000
AFIX 0
C9A 1 -0.241056 -0.539635 0.132434 11.00000 0.14015 0.04834 =
0.19659 -0.02779 0.09852 -0.03878
AFIX 137
H9AA 2 -0.298072 -0.607513 0.132733 11.00000 -1.50000
H9AB 2 -0.178532 -0.548703 0.126801 11.00000 -1.50000
H9AC 2 -0.266272 -0.518473 0.095905 11.00000 -1.50000
AFIX 0
C7 1 -0.210915 -0.454320 0.196459 11.00000 0.03445 0.02713 =
0.08590 0.01270 0.02257 0.00503
PART 1
C40A 1 0.397792 0.065918 0.472932 31.00000 0.04516 0.03550 =
0.02547 0.01125 0.00279 0.02401
AFIX 33
H40A 2 0.430679 0.121562 0.516131 31.00000 -1.50000
H40B 2 0.322613 0.019262 0.469163 31.00000 -1.50000
H40C 2 0.435620 0.023108 0.468402 31.00000 -1.50000
AFIX 0
PART 0
C23 1 -0.442284 -0.207552 0.256645 11.00000 0.04209 0.05071 =
0.07369 0.00133 0.03244 -0.00082
AFIX 137
H23A 2 -0.449935 -0.229256 0.209092 11.00000 -1.50000
H23B 2 -0.512446 -0.242333 0.264783 11.00000 -1.50000
H23C 2 -0.394004 -0.229177 0.279050 11.00000 -1.50000
AFIX 0
PART 1
C42A 1 0.355085 0.035243 0.352309 31.00000 0.05172 0.03659 =
0.02187 0.00354 0.00069 0.03546
AFIX 33
H42A 2 0.389279 -0.011026 0.348981 31.00000 -1.50000
H42B 2 0.278611 -0.008030 0.347097 31.00000 -1.50000
H42C 2 0.364541 0.069360 0.317565 31.00000 -1.50000
AFIX 0
C38A 1 0.362556 0.492159 0.606421 21.00000 0.04253 0.04189 =
0.02868 -0.00906 0.00184 0.01869
AFIX 33
H38A 2 0.397288 0.539473 0.652123 21.00000 -1.50000
H38B 2 0.370863 0.535625 0.576619 21.00000 -1.50000
H38C 2 0.286343 0.447582 0.601259 21.00000 -1.50000
AFIX 0
C36A 1 0.402793 0.355765 0.639356 21.00000 0.08072 0.06108 =
0.02176 0.01412 0.01325 0.03034
AFIX 33
H36A 2 0.436140 0.309832 0.628272 21.00000 -1.50000
H36B 2 0.439209 0.404451 0.684630 21.00000 -1.50000
H36C 2 0.327213 0.310998 0.635711 21.00000 -1.50000
AFIX 0
C41A 1 0.530461 0.187238 0.422925 31.00000 0.02791 0.04820 =
0.03426 -0.00009 -0.00076 0.02294
AFIX 33
H41A 2 0.566647 0.243887 0.465677 31.00000 -1.50000
H41B 2 0.562774 0.139299 0.418768 31.00000 -1.50000
H41C 2 0.537954 0.219654 0.387364 31.00000 -1.50000
AFIX 0
PART 0
PART 2
C42B 1 0.281663 -0.002117 0.384773 -31.00000 0.05346
AFIX 33
H42D 2 0.238914 0.000943 0.346124 -31.00000 -1.50000
H42E 2 0.296108 -0.062958 0.371699 -31.00000 -1.50000
H42F 2 0.242207 -0.011103 0.418267 -31.00000 -1.50000
AFIX 0
C36B 1 0.314435 0.396453 0.622849 -21.00000 0.03689
AFIX 33
H36D 2 0.253833 0.393291 0.592942 -21.00000 -1.50000
H36E 2 0.293276 0.327067 0.630612 -21.00000 -1.50000
H36F 2 0.336324 0.452645 0.664897 -21.00000 -1.50000
AFIX 0
C41B 1 0.449193 0.116898 0.359272 -31.00000 0.05213
AFIX 33
H41D 2 0.411737 0.136378 0.326831 -31.00000 -1.50000
H41E 2 0.525617 0.168224 0.373339 -31.00000 -1.50000
H41F 2 0.439232 0.044556 0.339307 -31.00000 -1.50000
AFIX 0
C38B 1 0.437265 0.539377 0.579440 -21.00000 0.03570
AFIX 33
H38D 2 0.372559 0.533166 0.552108 -21.00000 -1.50000
H38E 2 0.459831 0.593883 0.622348 -21.00000 -1.50000
H38F 2 0.494392 0.560362 0.557346 -21.00000 -1.50000
AFIX 0
C37B 1 0.500974 0.429346 0.628351 -21.00000 0.04419
AFIX 33
H37D 2 0.522740 0.481848 0.671966 -21.00000 -1.50000
H37E 2 0.484850 0.358853 0.633205 -21.00000 -1.50000
H37F 2 0.559122 0.451793 0.607144 -21.00000 -1.50000
AFIX 0
C40B 1 0.448731 0.093105 0.471415 -31.00000 0.04204
AFIX 33
H40D 2 0.412213 0.097960 0.505991 -31.00000 -1.50000
H40E 2 0.438826 0.019896 0.455428 -31.00000 -1.50000
H40F 2 0.525211 0.143563 0.489460 -31.00000 -1.50000
AFIX 0
PART 0
PART -1
C3S 1 -0.125412 0.271204 0.391746 10.50000 0.03128
C1S 1 -0.042894 0.453123 0.469533 10.50000 0.02909
C6S 1 -0.128801 0.461118 0.442524 10.50000 0.02501
C2S 1 -0.038745 0.361567 0.443084 10.50000 0.02894
C5S 1 -0.205453 0.379799 0.391353 10.50000 0.04099
C4S 1 -0.208835 0.285621 0.362565 10.50000 0.03850
HKLF 4
REM Mel in P1
REM R1 = 0.0359 for 12923 Fo > 4sig(Fo) and 0.0489 for all 15513 data
REM 717 parameters refined using 0 restraints
END
WGHT 0.0482 3.2418
REM Highest difference peak 1.675, deepest hole -0.768, 1-sigma level 0.111
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Q2 1 -0.0786 0.3701 0.4136 11.00000 0.05 1.63
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Q4 1 -0.2473 0.3432 0.3623 11.00000 0.05 1.34
Q5 1 -0.1762 0.2767 0.3772 11.00000 0.05 1.28
Q6 1 -0.0900 0.4430 0.3898 11.00000 0.05 0.67
Q7 1 0.4608 0.1257 0.1793 11.00000 0.05 0.63
Q8 1 0.0835 0.1026 0.1942 11.00000 0.05 0.60
Q9 1 -0.1769 -0.5268 0.1878 11.00000 0.05 0.56
Q10 1 0.2210 0.1175 0.2524 11.00000 0.05 0.55
Q11 1 0.1791 0.1284 0.1894 11.00000 0.05 0.54
Q12 1 0.4149 -0.1107 0.0406 11.00000 0.05 0.53
Q13 1 -0.0599 0.3150 0.4421 11.00000 0.05 0.52
Q14 1 0.2201 0.1659 0.2906 11.00000 0.05 0.47
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Q16 1 0.1381 0.0405 0.1710 11.00000 0.05 0.46
Q17 1 0.1281 0.1201 0.2771 11.00000 0.05 0.44
Q18 1 -0.1164 0.2282 0.3543 11.00000 0.05 0.42
Q19 1 -0.3000 -0.2449 0.0931 11.00000 0.05 0.42
Q20 1 0.4798 0.1287 0.1121 11.00000 0.05 0.42
;
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-4 1 27 0.30 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 245 45 ' '
2 0.028 0.507 0.190 8 0 ' '
3 0.083 0.629 0.937 15 1 ' '
4 0.501 0.443 1.000 515 117 ' '
5 0.932 0.381 0.067 13 1 ' '
6 0.972 0.493 0.810 8 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 -1 1 1.628
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL Mel in P1
CELL 14.3383 14.4734 21.5834 102.64 98.56 114.95
SPGR P-1
# Solvent Accessible Volume = 803
# Electrons Found in S.A.V. = 162
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.535 0.796 0.046 ! 4.52 eA-3
C102 0.420 0.892 0.038 ! 4.29 eA-3
C103 0.722 0.770 0.093 ! 3.29 eA-3
C104 0.652 0.705 0.037 ! 2.65 eA-3
C105 0.424 0.783 0.034 ! 2.57 eA-3
C106 0.480 0.848 0.008 ! 2.53 eA-3
C107 0.981 0.032 0.500 ! 2.44 eA-3
C108 0.959 0.784 0.438 ! 2.33 eA-3
C109 0.535 0.692 0.031 ! 2.33 eA-3
C110 0.728 0.690 0.056 ! 2.07 eA-3
C111 0.588 0.750 0.034 ! 2.05 eA-3
C112 0.979 0.124 0.502 ! 1.80 eA-3
Q113 0.844 0.427 0.405 ! 1.76 eA-3
Q114 0.924 0.373 0.413 ! 1.73 eA-3
C115 0.033 0.849 0.470 ! 1.70 eA-3
Q116 0.747 0.251 0.336 ! 1.67 eA-3
C117 0.027 0.123 0.494 ! 1.65 eA-3
Q118 0.866 0.758 0.408 ! 1.40 eA-3
C119 0.927 0.840 0.464 ! 1.34 eA-3
Q120 0.823 0.287 0.375 ! 1.32 eA-3
Q121 0.750 0.346 0.355 ! 1.30 eA-3
C122 0.907 0.929 0.479 ! 1.17 eA-3
C123 0.561 0.659 0.010 ! 1.11 eA-3
C124 0.644 0.558 0.017 ! 1.09 eA-3
C125 0.523 0.357 0.002 ! 1.04 eA-3
C126 0.070 0.959 0.491 ! 1.03 eA-3
Q127 0.897 0.316 0.392 ! 1.02 eA-3
C128 0.453 0.726 0.041 ! 1.01 eA-3
C129 0.558 0.553 0.017 ! 1.00 eA-3
C130 0.564 0.636 0.070 ! 1.00 eA-3
C131 0.574 0.238 0.023 ! 0.91 eA-3
Q132 0.456 0.121 0.178 ! 0.88 eA-3
C133 0.470 0.924 0.006 ! 0.88 eA-3
C134 1.002 0.842 0.420 ! 0.88 eA-3
Q135 0.906 0.445 0.384 ! 0.82 eA-3
C136 0.547 0.799 0.095 ! 0.81 eA-3
C137 0.459 0.310 0.013 ! 0.81 eA-3
Q138 0.920 0.483 0.453 ! 0.81 eA-3
C139 0.502 0.649 0.071 ! 0.80 eA-3
C140 0.665 0.670 0.098 ! 0.78 eA-3
C141 0.507 0.957 0.061 ! 0.78 eA-3
C142 0.605 0.170 0.023 ! 0.78 eA-3
Q143 0.956 0.328 0.453 ! 0.77 eA-3
C144 0.458 0.654 0.036 ! 0.74 eA-3
Q145 0.846 0.455 0.452 ! 0.72 eA-3
C146 0.314 0.307-0.001 ! 0.72 eA-3
C147 0.605 0.875 0.092 ! 0.72 eA-3
Q148 0.589 0.578 0.344 ! 0.71 eA-3
C149 0.486 0.392 0.013 ! 0.70 eA-3
C150 0.420 0.394 0.036 ! 0.70 eA-3
C151 0.403 0.454 0.023 ! 0.69 eA-3
Q152 0.176 0.122 0.189 ! 0.69 eA-3
C153 0.565 0.923 0.003 ! 0.69 eA-3
C154 0.635 0.251 0.001 ! 0.68 eA-3
Q155 0.923 0.846 0.396 ! 0.67 eA-3
Q156 0.647 0.139 0.063 ! 0.67 eA-3
Q157 0.437 0.471 0.076 ! 0.66 eA-3
Q158 0.477 0.122 0.110 ! 0.66 eA-3
C159 0.566 0.157 0.041 ! 0.65 eA-3
Q160 0.084 0.098 0.189 ! 0.65 eA-3
C161 0.328 0.925 0.018 ! 0.64 eA-3
C162 0.404 0.744 0.094 ! 0.63 eA-3
C163 0.979 0.097 0.445 ! 0.62 eA-3
Q164 0.719 0.795 0.219 ! 0.62 eA-3
Q165 0.593 0.390 0.024 ! 0.62 eA-3
C166 0.409 0.797 0.087 ! 0.62 eA-3
Q167 0.678 0.516 0.099 ! 0.62 eA-3
C168 0.541 0.328 0.046 ! 0.61 eA-3
Q169 0.753 0.439 0.129 ! 0.61 eA-3
Q170 0.547 0.322 0.094 ! 0.61 eA-3
Q171 0.328 0.526 0.116 ! 0.60 eA-3
Q172 0.803 0.689 0.086 ! 0.59 eA-3
C173 0.638 0.686 0.133 ! 0.59 eA-3
C174 0.344 0.811 0.010 ! 0.59 eA-3
Q175 0.126 0.230 0.312 ! 0.59 eA-3
Q176 0.800 0.089 0.061 ! 0.59 eA-3
C177 0.589 0.324 0.007 ! 0.59 eA-3
Q178 0.612 0.439 0.210 ! 0.58 eA-3
Q179 0.739 0.388 0.015 ! 0.58 eA-3
Q180 0.407 0.331 0.072 ! 0.58 eA-3
Q181 0.723 0.512 0.114 ! 0.58 eA-3
C182 0.486 0.097 0.016 ! 0.58 eA-3
C183 0.365 0.728 0.047 ! 0.57 eA-3
Q184 0.316 0.436 0.033 ! 0.57 eA-3
Q185 0.249 0.254 0.272 ! 0.57 eA-3
Q186 0.424 0.181 0.026 ! 0.57 eA-3
C187 0.733 0.840 0.088 ! 0.57 eA-3
C188 0.482 0.151 0.023 ! 0.57 eA-3
C189 0.491 0.498 0.021 ! 0.57 eA-3
Q190 0.985 0.798 0.373 ! 0.57 eA-3
Q191 0.430 0.372 0.275 ! 0.56 eA-3
Q192 0.879 0.831 0.380 ! 0.56 eA-3
Q193 0.621 0.297 0.042 ! 0.56 eA-3
C194 0.702 0.844 0.030 ! 0.56 eA-3
Q195 1.000 1.000 0.000 ! 0.56 eA-3
Q196 0.131 0.033 0.171 ! 0.56 eA-3
C197 0.397 0.201 0.018 ! 0.55 eA-3
Q198 0.385 0.674 0.103 ! 0.55 eA-3
Q199 0.421 0.598 0.059 ! 0.55 eA-3
)
;
_shelx_fab_checksum 42807
_olex2_submission_special_instructions 'No special instructions were received'