#------------------------------------------------------------------------------
#$Date: 2024-03-05 22:46:18 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300731
loop_
_publ_author_name
'Kleemiss, Florian'
'Peyerimhoff, Norbert'
'Bodensteiner, Michael'
_publ_section_title
;
Refinement of X-ray and electron diffraction crystal structures using
analytical Fourier transforms of Slater-type atomic wavefunctions in
Olex2.
;
_journal_issue 'Pt 1'
_journal_name_full 'Journal of applied crystallography'
_journal_page_first 161
_journal_page_last 174
_journal_paper_doi 10.1107/S1600576723010981
_journal_volume 57
_journal_year 2024
_chemical_formula_moiety 'C16 H16 Co F6 N4 O4 S2'
_chemical_formula_sum 'C16 H16 Co F6 N4 O4 S2'
_chemical_formula_weight 565.386
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_Int_Tables_number 2
_audit_creation_date 2023-01-23
_audit_creation_method
;
Olex2 1.5-dev
(compiled Jan 23 2023 09:41:20, GUI svn.r6410)
;
_cell_angle_alpha 82.625(1)
_cell_angle_beta 81.527(1)
_cell_angle_gamma 81.726(1)
_cell_formula_units_Z 2
_cell_length_a 7.9999(2)
_cell_length_b 9.3718(3)
_cell_length_c 14.7362(5)
_cell_volume 1074.89(6)
_computing_molecular_graphics 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0290
_diffrn_reflns_av_unetI/netI 0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 11963
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full 25.2417
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_min 1.41
_exptl_absorpt_coefficient_mu 1.077
_exptl_crystal_density_diffrn 1.747
_exptl_crystal_F_000 571.716
_refine_diff_density_max 0.5444
_refine_diff_density_min -0.3576
_refine_diff_density_rms 0.0898
_refine_ls_d_res_high 0.7701
_refine_ls_d_res_low 14.4877
_refine_ls_goodness_of_fit_ref 1.0443
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 26
_refine_ls_number_parameters 310
_refine_ls_number_reflns 4897
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.0443
_refine_ls_R_factor_all 0.0407
_refine_ls_R_factor_gt 0.0309
_refine_ls_shift/su_max 0.0001
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.5487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0766
_refine_ls_wR_factor_ref 0.0818
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 10
_reflns_limit_h_min -10
_reflns_limit_k_max 12
_reflns_limit_k_min -11
_reflns_limit_l_max 19
_reflns_limit_l_min 0
_reflns_number_gt 4121
_reflns_number_total 4897
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL Co110 in P-1 #2
CELL 0.71073 7.9999 9.3718 14.7362 82.625 81.527 81.726
ZERR 2 0.0002 0.0003 0.0005 0.001 0.001 0.001
LATT 1
SFAC C H N O F S Co
UNIT 32 32 8 8 12 4 2
L.S. 4
PLAN 5
CONF
BOND
FMAP 2.0
MORE -1
BOND $H
ACTA
WGHT 0.038348 0.548675
FVAR 0.433946
REM
REM
REM
Co 7 0.09892 0.20544 0.24465 11.00000 0.01547 0.01866 0.01133 =
-0.00480 -0.00032 0.00176
S21 6 0.46586 0.03684 0.19103 11.00000 0.01571 0.01992 0.01618 =
-0.00576 -0.00117 0.00195
F21 5 0.41242 -0.19766 0.12419 11.00000 0.05043 0.03554 0.03651 =
-0.01719 0.00123 -0.01618
F22 5 0.59650 -0.23720 0.22086 11.00000 0.02115 0.02313 0.06919 =
-0.00384 -0.00135 0.00587
F23 5 0.32913 -0.19333 0.26978 11.00000 0.02533 0.03050 0.03564 =
0.00412 0.00638 -0.00372
O21 4 0.60666 0.05364 0.11928 11.00000 0.01773 0.02651 0.02569 =
-0.00460 0.00152 -0.00085
O22 4 0.48135 0.06054 0.28342 11.00000 0.02592 0.03059 0.01985 =
-0.00883 -0.00719 0.00604
N21 3 0.29065 0.11211 0.16349 11.00000 0.01921 0.02882 0.01274 =
-0.00665 -0.00086 0.00633
N22 3 0.00158 0.26831 0.12327 11.00000 0.01756 0.02011 0.01532 =
-0.00295 -0.00302 0.00008
C21 1 0.45037 -0.15837 0.20232 11.00000 0.01880 0.02423 0.02818 =
-0.00465 0.00132 0.00005
C22 1 0.27195 0.13279 0.06433 11.00000 0.02973 0.05813 0.01287 =
-0.00948 -0.00392 0.01605
AFIX 24
H22a 2 0.36216 0.18033 0.03093 11.00000 -1.20000
H22b 2 0.27760 0.04150 0.04246 11.00000 -1.20000
AFIX 0
C23 1 0.10403 0.22182 0.04888 11.00000 0.02215 0.02738 0.01601 =
-0.00411 -0.00297 -0.00049
C24 1 0.05877 0.25248 -0.03938 11.00000 0.03335 0.03950 0.01541 =
-0.00418 -0.00320 -0.00207
AFIX 44
H24 2 0.12918 0.21887 -0.08830 11.00000 -1.20000
AFIX 0
C25 1 -0.09569 0.33528 -0.05169 11.00000 0.03554 0.03786 0.02179 =
0.00544 -0.01371 -0.00786
AFIX 44
H25 2 -0.12842 0.35826 -0.11057 11.00000 -1.20000
AFIX 0
C26 1 -0.20097 0.38356 0.02447 11.00000 0.02590 0.02944 0.03398 =
0.00335 -0.01397 0.00063
AFIX 44
H26 2 -0.30388 0.43865 0.01724 11.00000 -1.20000
AFIX 0
C27 1 -0.15119 0.34880 0.11167 11.00000 0.01994 0.02135 0.02569 =
0.00019 -0.00466 -0.00135
C28 1 -0.26038 0.39426 0.19727 11.00000 0.02442 0.03909 0.03261 =
-0.00604 -0.00281 0.01344
AFIX 138
H28a 2 -0.28623 0.30924 0.23846 11.00000 -1.50000
H28b 2 -0.20032 0.45280 0.22752 11.00000 -1.50000
H28c 2 -0.36502 0.45006 0.18103 11.00000 -1.50000
AFIX 0
S11 6 0.19328 0.47444 0.32335 11.00000 0.02109 0.01801 0.01525 =
-0.00330 -0.00390 0.00042
F11 5 0.30003 0.41638 0.48615 11.00000 0.03626 0.03625 0.01773 =
-0.00644 -0.00788 0.00374
F12 5 0.45744 0.54592 0.38626 11.00000 0.04677 0.03475 0.04578 =
0.00500 -0.02554 -0.01880
F13 5 0.46955 0.31706 0.37815 11.00000 0.02573 0.03385 0.03047 =
-0.00809 -0.00679 0.00789
O11 4 0.09088 0.59903 0.35914 11.00000 0.03052 0.01846 0.02632 =
-0.00473 -0.00465 0.00353
O12 4 0.28303 0.48771 0.23125 11.00000 0.02551 0.02641 0.01692 =
-0.00049 -0.00242 -0.00304
N11 3 0.10195 0.33482 0.33928 11.00000 0.01948 0.02108 0.01372 =
-0.00561 0.00048 -0.00121
N12 3 -0.05977 0.10746 0.34684 11.00000 0.01642 0.02026 0.01585 =
-0.00198 -0.00324 0.00080
C11 1 0.36512 0.43618 0.39719 11.00000 0.02625 0.02240 0.02060 =
-0.00312 -0.00617 -0.00200
C12 1 -0.02821 0.31835 0.42092 11.00000 0.02280 0.02537 0.01718 =
-0.00848 0.00384 0.00012
AFIX 24
H12a 2 0.02251 0.31890 0.47662 11.00000 -1.20000
H12b 2 -0.11884 0.39867 0.41796 11.00000 -1.20000
AFIX 0
C13 1 -0.09945 0.17787 0.42322 11.00000 0.01595 0.02504 0.01682 =
-0.00335 -0.00226 0.00207
C14 1 -0.20404 0.12510 0.50029 11.00000 0.02030 0.03522 0.01546 =
-0.00060 -0.00114 0.00240
AFIX 44
H14 2 -0.22952 0.17514 0.55243 11.00000 -1.20000
AFIX 0
C15 1 -0.26960 -0.00276 0.49833 11.00000 0.01937 0.04184 0.02255 =
0.00934 -0.00247 -0.00546
AFIX 44
H15 2 -0.33780 -0.03915 0.54762 11.00000 -1.20000
AFIX 0
C16 1 -0.22952 -0.07493 0.41966 11.00000 0.02348 0.03081 0.02905 =
0.00700 -0.01064 -0.00770
AFIX 44
H16 2 -0.27539 -0.16600 0.41749 11.00000 -1.20000
AFIX 0
C17 1 -0.12490 -0.01825 0.34443 11.00000 0.01702 0.02372 0.02384 =
0.00124 -0.00934 -0.00068
C18 1 -0.07967 -0.08754 0.25614 11.00000 0.02471 0.02346 0.02945 =
-0.00535 -0.00982 -0.00240
AFIX 138
H18a 2 -0.14359 -0.03225 0.20913 11.00000 -1.50000
H18b 2 0.04172 -0.08885 0.23560 11.00000 -1.50000
H18c 2 -0.10786 -0.18637 0.26653 11.00000 -1.50000
AFIX 0
HKLF 4
END
Q2 1 0.037037 0.15625 0.3 11 0.05 0.52
Q3 1 0.037037 0.25 0.18 11 0.05 0.49
Q4 1 0.518519 0.09375 0.14 11 0.05 0.41
Q1 1 0.296296 0.46875 0.36 11 0.05 0.54
Q5 1 0.444444 -0.0625 0.2 11 0.05 0.41
REM The information below was added by Olex2.
REM
REM R1 = 0.0309 for 4121 Fo > 4sig(Fo) and 0.0407 for all 4897 data
REM 310 parameters refined using 0 restraints
REM Highest difference peak 0.5444, deepest hole -0.3576
REM Mean Shift 0.0000, Max Shift 0.0001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0407
REM R1_gt = 0.0309
REM wR_ref = 0.0818
REM GOOF = 1.0443
REM Shift_max = 0.0001
REM Shift_mean = 0.0000
REM Reflections_all = 4897
REM Reflections_gt = 4121
REM Parameters = 310
REM Hole = -0.3576
REM Peak = 0.5444
REM Flack = n/a
;
_cod_data_source_file Co110_Thakkar.cif
_cod_data_source_block Co110
_cod_depositor_comments
'Adding full bibliography for 2300730--2300733.cif.'
_cod_database_code 2300731
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates and stretchable bonds:
C22(H22a,H22b), C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates and stretchable bonds:
C24(H24), C25(H25), C26(H26), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group with stretchable bonds:
C28(H28a,H28b,H28c), C18(H18a,H18b,H18c)
;
_iucr_refine_fcf_details
;
data_Co110
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_Int_Tables_number 2
_cell_length_a 7.9999(2)
_cell_length_b 9.3718(3)
_cell_length_c 14.7362(5)
_cell_angle_alpha 82.625(1)
_cell_angle_beta 81.527(1)
_cell_angle_gamma 81.726(1)
_cell_volume 1074.89(6)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
-10 -3 1 41.768 53.741 15.931 54.584 o
-10 -2 1 1.236 -23.897 11.736 111.386 o
-10 -2 2 52.273 49.652 18.055 42.984 o
-10 -1 1 181.912 173.756 22.835 23.078 o
-10 -1 2 40.343 59.795 17.153 47.634 o
-10 0 1 182.124 213.106 25.012 19.591 o
-9 -6 1 5.976 -2.655 15.347 64.743 o
-9 -6 2 3.077 -3.983 12.692 94.886 o
-9 -6 3 19.337 16.090 15.453 61.739 o
-9 -5 1 4.981 -9.771 13.701 81.202 o
-9 -5 2 15.948 54.432 14.816 65.077 o
-9 -5 3 241.112 206.468 24.322 19.361 o
-9 -5 4 109.466 80.506 18.852 36.233 o
-9 -4 1 20.306 15.719 13.807 76.404 o
-9 -4 2 195.876 173.013 20.764 26.242 o
-9 -4 3 37.325 26.127 16.197 54.499 o
-9 -4 4 603.681 592.110 36.589 7.006 o
-9 -4 5 222.412 243.747 23.950 19.809 o
-9 -3 1 3.598 7.594 12.214 101.316 o
-9 -3 2 101.823 136.530 17.949 38.166 o
-9 -3 3 54.884 64.203 17.046 47.021 o
-9 -3 4 315.858 359.673 28.676 13.221 o
-9 -3 5 95.351 106.367 17.153 42.407 o
-9 -3 6 238.419 247.624 26.499 16.722 o
-9 -2 1 157.599 171.845 20.339 28.425 o
-9 -2 2 365.529 313.154 25.808 14.868 o
-9 -2 3 16.588 23.313 14.179 72.641 o
-9 -2 4 410.277 355.372 27.561 12.820 o
-9 -2 5 946.470 919.283 46.041 3.920 o
-9 -2 6 84.458 107.005 19.967 33.346 o
-9 -1 1 541.278 546.865 32.447 8.625 o
-9 -1 2 303.650 321.704 26.764 14.984 o
-9 -1 3 410.519 444.693 30.375 10.871 o
-9 -1 4 315.515 282.407 23.684 17.808 o
-9 -1 5 202.069 251.713 25.224 18.623 o
-9 -1 6 94.503 108.598 20.020 32.769 o
-9 -1 7 6.444 -2.337 11.948 106.043 o
-9 0 1 139.460 152.408 19.330 31.872 o
-9 0 2 16.265 5.576 12.533 93.699 o
-9 0 3 38.109 31.119 12.692 84.295 o
-9 0 4 16.823 1.540 10.992 120.747 o
-9 0 5 31.354 29.366 15.135 62.245 o
-9 0 6 1.409 0.266 12.055 105.512 o
-9 1 1 12.802 9.399 12.426 95.593 o
-9 1 2 20.602 19.383 11.842 101.318 o
-9 1 3 1.238 1.274 10.886 129.127 o
-9 1 4 2.510 2.815 13.117 88.720 o
-9 1 5 76.741 65.159 15.825 51.611 o
-9 1 6 0.408 5.682 11.683 111.791 o
-9 2 1 4.599 12.214 11.205 118.819 o
-9 2 2 507.416 422.973 28.782 10.770 o
-9 2 3 31.334 44.873 14.816 63.848 o
-9 2 4 329.912 308.216 26.127 15.198 o
-9 2 5 6.365 8.550 11.736 108.625 o
-9 3 1 1307.500 1321.780 41.034 3.118 o
-9 3 2 8.734 2.519 8.112 221.411 o
-9 3 3 84.576 109.910 40.439 9.059 o
-9 3 4 10.369 26.079 8.986 171.649 o
-9 4 1 103.484 115.690 13.833 57.569 o
-9 4 2 111.923 114.024 10.187 83.555 o
-8 -8 1 389.506 415.283 36.476 8.638 o
-8 -8 2 0.642 -4.762 10.591 136.921 o
-8 -7 1 128.515 134.824 11.194 69.313 o
-8 -7 2 14.996 20.621 9.030 168.753 o
-8 -7 3 96.046 73.325 16.701 45.406 o
-8 -7 4 29.270 39.297 17.365 47.950 o
-8 -6 1 139.449 153.334 13.345 53.508 o
-8 -6 2 107.070 111.625 18.586 36.442 o
-8 -6 3 455.941 451.490 30.110 10.545 o
-8 -6 4 324.368 344.645 28.835 13.106 o
-8 -6 5 24.448 11.046 13.807 76.129 o
-8 -6 6 58.753 43.970 14.657 61.912 o
-8 -5 1 580.818 606.235 34.995 7.477 o
-8 -5 2 168.046 145.505 19.064 31.449 o
-8 -5 3 756.511 700.282 37.385 5.913 o
-8 -5 4 138.182 160.905 20.870 28.151 o
-8 -5 5 91.286 85.444 16.834 44.726 o
-8 -5 6 6.237 -1.381 11.470 114.970 o
-8 -5 7 16.517 6.744 14.126 74.333 o
-8 -4 1 615.235 616.803 34.995 7.260 o
-8 -4 2 10.030 9.612 11.683 108.349 o
-8 -4 3 0.522 -14.444 9.665 164.441 o
-8 -4 4 5.392 4.726 13.064 88.698 o
-8 -4 5 50.516 29.898 13.064 77.972 o
-8 -4 6 24.422 25.543 12.692 87.658 o
-8 -4 7 5.630 9.187 13.488 82.866 o
-8 -4 8 40.608 42.005 14.391 66.310 o
-8 -3 1 204.448 171.367 20.551 26.379 o
-8 -3 2 184.006 176.783 19.702 28.701 o
-8 -3 3 284.103 307.897 24.109 17.755 o
-8 -3 4 121.169 135.734 18.799 34.519 o
-8 -3 5 39.946 49.546 12.904 79.780 o
-8 -3 6 239.419 214.009 22.091 22.205 o
-8 -3 7 180.721 199.883 22.941 22.621 o
-8 -3 8 178.327 215.284 22.038 23.911 o
-8 -3 9 213.133 231.215 27.349 16.395 o
-8 -2 1 441.512 471.086 29.632 10.799 o
-8 -2 2 2.117 -4.195 9.453 170.781 o
-8 -2 3 713.816 683.714 36.429 6.304 o
-8 -2 4 369.355 353.460 26.233 14.214 o
-8 -2 5 1549.020 1530.780 63.406 1.839 o
-8 -2 6 69.529 51.989 15.719 53.447 o
-8 -2 7 383.846 367.161 27.667 13.006 o
-8 -2 8 85.980 96.171 17.312 42.698 o
-8 -2 9 203.387 207.424 24.906 19.379 o
-8 -1 1 4.136 -6.744 9.506 167.521 o
-8 -1 2 592.244 566.938 31.703 8.426 o
-8 -1 3 797.808 745.421 38.341 5.510 o
-8 -1 4 184.845 202.008 20.180 27.234 o
-8 -1 5 94.948 86.984 15.241 52.097 o
-8 -1 6 144.873 216.399 23.313 22.705 o
-8 -1 7 90.461 99.942 16.144 47.379 o
-8 -1 8 306.298 307.685 27.296 14.635 o
-8 -1 9 300.899 327.067 29.632 12.946 o
-8 0 1 1366.000 1322.240 54.697 2.398 o
-8 0 2 10.429 3.823 11.311 116.117 o
-8 0 3 113.686 132.176 17.206 40.197 o
-8 0 4 2.585 14.391 9.453 165.523 o
-8 0 5 13.780 14.073 12.214 97.990 o
-8 0 6 980.896 1011.900 48.431 3.551 o
-8 0 7 120.537 149.594 19.171 33.180 o
-8 0 8 293.248 341.565 29.154 13.264 o
-8 0 9 18.001 15.225 12.559 91.877 o
-8 1 1 605.576 574.638 32.022 8.218 o
-8 1 2 15.854 12.745 11.258 113.849 o
-8 1 3 881.332 911.477 42.483 4.446 o
-8 1 4 34.769 36.642 13.170 79.053 o
-8 1 5 835.424 883.279 43.970 4.440 o
-8 1 6 215.762 201.317 20.604 25.411 o
-8 1 7 68.106 51.086 16.144 51.204 o
-8 1 8 167.753 158.912 15.217 42.529 o
-8 1 9 22.831 44.277 11.045 110.122 o
-8 2 1 23.476 23.037 7.611 215.189 o
-8 2 2 121.625 117.189 11.195 72.440 o
-8 2 3 127.675 115.927 12.417 62.925 o
-8 2 4 202.320 205.361 15.352 37.722 o
-8 2 5 248.760 246.442 14.716 34.740 o
-8 2 6 152.814 129.623 12.305 58.757 o
-8 2 7 176.740 185.019 20.551 27.088 o
-8 2 8 98.951 75.052 9.760 97.819 o
-8 2 9 51.416 60.582 10.126 112.535 o
-8 3 1 22.793 13.811 5.777 343.436 o
-8 3 2 63.026 73.731 8.192 139.706 o
-8 3 3 51.103 27.197 6.676 216.894 o
-8 3 4 192.741 189.790 11.583 52.452 o
-8 3 5 1.375 7.491 8.450 210.022 o
-8 3 6 9.099 12.370 6.318 337.090 o
-8 3 7 121.844 124.198 8.947 90.839 o
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8 4 8 126.061 127.413 11.120 71.061 o
8 4 9 48.470 42.245 8.591 150.272 o
8 4 10 89.070 95.904 11.424 79.796 o
8 4 11 105.262 97.481 12.982 64.039 o
8 4 12 90.971 106.277 14.172 57.618 o
8 4 13 188.128 189.734 17.317 33.774 o
8 5 0 546.301 522.000 37.067 7.346 o
8 5 1 582.681 631.960 23.760 10.831 o
8 5 2 150.113 136.170 12.597 57.091 o
8 5 3 928.543 953.976 29.885 5.704 o
8 5 4 0.353 -10.690 7.820 251.195 o
8 5 5 260.118 248.648 15.816 31.582 o
8 5 6 263.170 268.879 17.149 28.354 o
8 5 7 43.544 56.320 22.012 29.940 o
8 5 8 943.798 962.595 31.078 5.469 o
8 5 9 5.519 8.504 11.178 119.695 o
8 5 10 5.580 10.583 9.506 163.033 o
8 5 11 591.374 639.252 37.093 6.836 o
8 5 12 94.942 96.478 13.405 62.707 o
8 5 13 35.383 25.017 12.195 91.758 o
8 6 0 496.766 507.005 21.929 13.704 o
8 6 1 3.462 2.401 8.617 202.591 o
8 6 2 92.332 99.929 13.356 63.171 o
8 6 3 38.455 57.254 10.812 106.613 o
8 6 4 39.677 23.060 13.727 73.686 o
8 6 5 40.133 27.053 8.693 158.559 o
8 6 6 3.180 -0.372 8.443 212.461 o
8 6 7 151.895 166.860 27.242 17.806 o
8 6 8 388.343 423.715 20.376 17.688 o
8 6 9 41.370 30.629 9.390 138.669 o
8 6 10 320.184 335.862 19.288 21.793 o
8 6 11 64.421 73.920 11.704 85.142 o
8 6 12 159.606 178.413 15.196 42.472 o
8 7 0 324.385 335.522 15.728 26.280 o
8 7 1 89.429 109.962 22.051 27.850 o
8 7 2 262.069 261.606 17.670 27.643 o
8 7 3 65.070 69.140 9.998 107.708 o
8 7 4 37.845 35.489 9.369 139.760 o
8 7 5 196.147 209.357 12.598 46.944 o
8 7 6 156.378 151.202 11.283 62.230 o
8 7 7 105.998 126.307 13.029 61.486 o
8 7 8 2.113 -10.838 8.415 214.984 o
8 7 9 44.175 35.727 10.136 120.298 o
8 7 10 45.766 52.757 12.162 86.617 o
8 7 11 74.427 68.034 13.827 64.529 o
8 8 0 192.051 222.653 13.500 43.558 o
8 8 1 90.432 63.325 11.272 84.825 o
8 8 2 23.999 18.126 8.970 165.018 o
8 8 3 55.056 69.384 9.968 111.974 o
8 8 4 65.702 59.742 11.328 90.946 o
8 8 5 82.287 91.018 13.276 65.870 o
8 8 6 57.452 58.904 9.640 118.722 o
8 8 7 7.443 7.642 7.717 241.450 o
8 8 8 108.415 139.900 13.537 57.158 o
8 8 9 66.806 46.121 10.464 104.246 o
8 9 3 17.787 19.884 9.095 164.847 o
8 9 4 21.584 25.610 15.148 63.387 o
9 -4 0 586.399 627.583 36.801 6.955 o
9 -4 1 0.180 -11.311 11.417 118.017 o
9 -4 2 941.459 926.983 46.466 3.884 o
9 -4 3 6.833 6.107 13.223 86.218 o
9 -4 4 280.190 266.901 26.711 15.760 o
9 -4 5 24.163 9.771 16.887 51.939 o
9 -3 0 23.750 19.035 8.836 169.192 o
9 -3 1 778.222 813.871 47.156 4.305 o
9 -3 2 38.333 37.439 10.585 113.987 o
9 -3 3 286.028 332.697 27.402 14.658 o
9 -3 4 37.827 13.488 13.064 81.760 o
9 -3 5 49.134 52.201 14.816 61.388 o
9 -3 6 0.501 13.860 12.267 100.448 o
9 -3 7 17.879 38.023 15.931 57.393 o
9 -2 0 138.930 133.610 18.215 35.409 o
9 -2 1 122.818 126.281 18.268 36.273 o
9 -2 2 1.643 1.859 10.037 151.377 o
9 -2 3 6.247 -7.435 11.099 122.653 o
9 -2 4 74.091 70.611 11.253 88.222 o
9 -2 5 8.305 7.891 9.103 176.019 o
9 -2 6 298.771 314.521 18.167 24.325 o
9 -2 7 6.955 6.426 12.479 96.487 o
9 -2 8 1068.300 1229.300 53.901 2.865 o
9 -1 0 11.956 5.682 11.258 116.342 o
9 -1 1 96.019 102.225 16.037 47.336 o
9 -1 2 31.332 41.740 14.232 68.892 o
9 -1 3 5.004 0.319 12.639 95.222 o
9 -1 4 43.320 27.986 12.745 82.956 o
9 -1 5 635.246 658.861 35.474 6.935 o
9 -1 6 70.369 72.328 15.825 51.857 o
9 -1 7 564.392 641.042 45.431 5.309 o
9 -1 8 2.709 -8.208 8.447 212.774 o
9 -1 9 453.650 460.093 31.597 9.905 o
9 -1 10 332.617 359.939 31.278 11.508 o
9 0 0 194.103 189.475 20.339 26.822 o
9 0 1 15.515 32.393 13.595 78.104 o
9 0 2 301.276 327.811 26.446 15.225 o
9 0 3 0.902 -4.514 10.461 140.217 o
9 0 4 476.058 522.225 31.331 9.581 o
9 0 5 108.264 112.421 17.843 38.848 o
9 0 6 520.400 527.588 32.287 8.891 o
9 0 7 1.050 -7.594 11.789 110.442 o
9 0 8 65.229 82.577 18.533 39.481 o
9 0 9 149.666 173.597 24.003 22.014 o
9 0 10 53.367 37.863 14.710 62.508 o
9 0 11 431.318 395.678 29.207 11.470 o
9 1 0 125.623 143.115 19.011 33.536 o
9 1 1 561.302 569.328 34.093 7.936 o
9 1 2 606.560 602.943 33.774 7.651 o
9 1 3 43.353 98.030 16.250 50.728 o
9 1 4 448.597 478.786 30.694 10.240 o
9 1 5 1.107 15.400 12.479 96.800 o
9 1 6 269.581 319.686 25.490 16.598 o
9 1 7 150.845 165.791 21.295 26.784 o
9 1 8 139.298 203.390 16.429 38.867 o
9 1 9 218.633 222.730 15.878 34.667 o
9 1 10 340.776 333.879 19.235 21.254 o
9 1 11 4.392 1.979 9.758 158.333 o
9 2 0 439.096 444.268 30.694 10.473 o
9 2 1 24.745 16.515 12.745 87.845 o
9 2 2 73.303 63.990 14.763 58.368 o
9 2 3 470.550 474.431 30.429 10.179 o
9 2 4 92.246 128.671 18.533 36.931 o
9 2 5 40.247 46.997 13.701 72.031 o
9 2 6 49.762 59.954 16.409 50.869 o
9 2 7 362.352 444.082 33.323 9.947 o
9 2 8 97.918 120.786 12.407 67.444 o
9 2 9 158.666 179.560 19.781 29.457 o
9 2 10 13.290 13.070 11.124 117.261 o
9 2 11 64.548 58.662 12.825 75.241 o
9 3 0 294.408 288.726 25.649 16.302 o
9 3 1 1.870 8.284 10.992 125.079 o
9 3 2 52.700 62.716 15.559 55.474 o
9 3 3 616.668 604.801 35.686 7.120 o
9 3 4 377.866 412.937 29.366 11.846 o
9 3 5 10.438 -0.319 12.957 89.602 o
9 3 6 443.214 459.254 21.051 15.624 o
9 3 7 162.769 174.978 17.737 34.429 o
9 3 8 150.041 157.832 13.179 52.769 o
9 3 9 149.766 144.562 13.940 50.013 o
9 3 10 31.242 47.138 11.297 102.868 o
9 3 11 23.582 15.237 9.886 140.207 o
9 4 0 164.175 197.441 23.100 22.805 o
9 4 1 154.908 167.915 20.286 28.707 o
9 4 2 2.360 10.674 12.108 102.990 o
9 4 3 14.756 6.213 13.595 80.352 o
9 4 4 0.524 -2.122 8.090 234.467 o
9 4 5 112.027 118.118 19.250 34.032 o
9 4 6 194.963 221.944 17.013 33.279 o
9 4 7 4.703 -10.253 8.036 232.129 o
9 4 8 13.860 16.040 8.496 191.223 o
9 4 9 236.809 288.778 17.211 29.008 o
9 4 10 166.831 185.424 30.535 14.367 o
9 4 11 214.259 226.409 16.260 33.885 o
9 5 0 251.994 291.966 26.180 16.471 o
9 5 1 0.378 -3.664 11.895 108.673 o
9 5 2 548.248 539.696 34.358 8.029 o
9 5 3 162.082 168.121 24.136 21.613 o
9 5 4 306.053 306.106 17.601 25.008 o
9 5 5 0.423 -13.968 9.060 187.149 o
9 5 6 221.252 235.410 25.384 18.250 o
9 5 7 729.989 748.942 28.610 7.621 o
9 5 8 67.013 70.802 18.162 41.138 o
9 5 9 523.301 596.106 25.456 11.078 o
9 5 10 806.797 848.546 41.315 4.890 o
9 6 0 4.273 1.274 13.648 81.841 o
9 6 1 14.633 10.886 13.064 86.344 o
9 6 2 35.871 44.582 11.508 98.714 o
9 6 3 58.003 59.535 12.745 77.124 o
9 6 4 631.768 681.457 41.448 5.718 o
9 6 5 50.200 74.190 12.069 84.308 o
9 6 6 806.609 913.601 43.067 4.581 o
9 6 7 24.329 4.851 9.738 146.482 o
9 6 8 183.520 176.523 16.217 37.480 o
9 6 9 29.684 52.380 12.737 83.336 o
9 7 0 39.820 34.677 17.153 48.516 o
9 7 1 181.725 209.250 17.285 33.672 o
9 7 2 55.215 53.239 12.282 83.127 o
9 7 3 210.079 256.226 19.864 25.955 o
9 7 4 69.618 65.282 13.073 71.540 o
9 7 5 125.358 136.070 22.012 26.552 o
9 7 6 16.607 22.516 13.329 81.714 o
9 7 7 40.461 42.680 11.281 101.014 o
10 -1 0 152.945 170.570 22.304 24.758 o
10 -1 1 333.661 334.555 28.570 13.229 o
10 -1 2 168.677 193.776 21.773 24.935 o
10 -1 3 307.379 320.429 27.508 14.377 o
10 -1 4 72.605 88.790 19.702 34.990 o
10 -1 5 132.348 115.395 20.657 29.608 o
10 0 0 576.838 565.823 35.686 7.432 o
10 0 1 139.002 143.540 19.330 32.082 o
10 0 2 231.441 240.189 25.118 18.318 o
10 0 3 47.419 52.148 17.418 46.111 o
10 0 4 50.719 53.316 16.303 51.651 o
10 0 5 227.685 245.234 24.853 18.635 o
10 0 6 17.133 21.773 14.550 69.184 o
10 1 0 6.012 25.490 13.701 79.013 o
10 1 1 79.683 85.922 17.418 42.984 o
10 1 2 42.254 51.723 17.259 47.242 o
10 1 3 3.423 -7.328 12.426 98.874 o
10 1 4 34.549 39.456 14.550 65.920 o
10 1 5 138.110 114.120 19.330 32.754 o
10 1 6 204.369 221.284 26.127 17.841 o
10 1 7 605.143 629.813 38.553 6.478 o
10 2 0 63.930 75.886 16.993 46.248 o
10 2 1 44.701 60.857 18.268 42.184 o
10 2 2 9.530 2.443 14.604 70.842 o
10 2 3 11.925 0.053 12.745 92.223 o
10 2 4 7.521 -3.027 13.382 84.631 o
10 2 5 625.786 671.181 39.828 6.055 o
10 2 6 334.981 330.732 29.154 12.863 o
10 2 7 485.952 512.825 34.411 8.476 o
10 3 0 177.832 167.490 22.038 24.585 o
10 3 1 303.003 279.380 27.773 14.502 o
10 3 2 63.275 65.424 16.356 49.868 o
10 3 3 17.945 24.109 14.497 69.416 o
10 3 4 98.698 114.652 20.233 31.911 o
10 3 5 41.992 44.395 17.684 45.420 o
10 3 6 267.626 271.892 26.977 15.677 o
10 3 7 20.134 27.296 16.622 53.190 o
10 4 0 82.850 101.269 20.286 32.611 o
10 4 1 659.340 655.940 40.093 5.907 o
10 4 2 347.297 373.587 29.632 12.217 o
10 4 3 351.389 377.888 30.057 11.914 o
10 4 4 3.865 -3.452 15.135 66.782 o
10 4 5 155.497 170.836 23.153 23.246 o
10 4 6 35.256 28.570 15.878 56.622 o
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.
The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
SOFTWARE: Thakkar IAM
PARTITIONING: NoSpherA2
INT ACCURACY: Normal
METHOD: R2SCAN
BASIS SET: def2-TZVP
CHARGE: 0
MULTIPLICITY: 2
DATE: 2022-11-10_23-39-14
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Co Co 0.09892(3) 0.20544(3) 0.244646(17) 0.01542(8) Uani 1.000000 .
S21 S 0.46586(6) 0.03684(5) 0.19103(3) 0.01745(11) Uani 1.000000 .
F21 F 0.4124(2) -0.19766(16) 0.12419(10) 0.0393(4) Uani 1.000000 .
F22 F 0.59650(17) -0.23720(14) 0.22086(12) 0.0393(4) Uani 1.000000 .
F23 F 0.32913(17) -0.19333(14) 0.26978(10) 0.0322(3) Uani 1.000000 .
O21 O 0.60666(19) 0.05364(16) 0.11928(10) 0.0238(3) Uani 1.000000 .
O22 O 0.48135(19) 0.06054(17) 0.28342(10) 0.0254(3) Uani 1.000000 .
N21 N 0.2907(2) 0.11211(19) 0.16349(11) 0.0209(4) Uani 1.000000 .
N22 N 0.0016(2) 0.26831(18) 0.12327(11) 0.0177(3) Uani 1.000000 .
C21 C 0.4504(3) -0.1584(2) 0.20232(16) 0.0243(5) Uani 1.000000 .
C22 C 0.2720(3) 0.1328(3) 0.06433(15) 0.0351(6) Uani 1.000000 .
H22a H 0.3622(19) 0.1803(10) 0.0309(7) 0.0421(7) Uiso 1.000000 GR
H22b H 0.2776(3) 0.0415(19) 0.0425(5) 0.0421(7) Uiso 1.000000 GR
C23 C 0.1040(3) 0.2218(2) 0.04888(14) 0.0219(4) Uani 1.000000 .
C24 C 0.0588(3) 0.2525(3) -0.03938(15) 0.0296(5) Uani 1.000000 .
H24 H 0.129(2) 0.2189(11) -0.0883(15) 0.0355(6) Uiso 1.000000 GR
C25 C -0.0957(3) 0.3353(3) -0.05169(16) 0.0312(5) Uani 1.000000 .
H25 H -0.1284(11) 0.3583(8) -0.1106(19) 0.0374(6) Uiso 1.000000 GR
C26 C -0.2010(3) 0.3836(3) 0.02447(17) 0.0298(5) Uani 1.000000 .
H26 H -0.304(3) 0.4387(17) 0.0172(3) 0.0357(6) Uiso 1.000000 GR
C27 C -0.1512(3) 0.3488(2) 0.11167(15) 0.0225(4) Uani 1.000000 .
C28 C -0.2604(3) 0.3943(3) 0.19727(17) 0.0337(6) Uani 1.000000 .
H28a H -0.286(2) 0.3092(14) 0.2385(9) 0.0505(8) Uiso 1.000000 GR
H28b H -0.2003(14) 0.4528(19) 0.2275(8) 0.0505(8) Uiso 1.000000 GR
H28c H -0.365(2) 0.4501(19) 0.1810(3) 0.0505(8) Uiso 1.000000 GR
S11 S 0.19328(7) 0.47444(5) 0.32335(3) 0.01812(11) Uani 1.000000 .
F11 F 0.30003(18) 0.41638(15) 0.48615(8) 0.0302(3) Uani 1.000000 .
F12 F 0.4574(2) 0.54592(16) 0.38626(11) 0.0399(4) Uani 1.000000 .
F13 F 0.46955(17) 0.31706(15) 0.37815(9) 0.0305(3) Uani 1.000000 .
O11 O 0.0909(2) 0.59903(15) 0.35914(11) 0.0255(3) Uani 1.000000 .
O12 O 0.28303(19) 0.48771(16) 0.23125(10) 0.0232(3) Uani 1.000000 .
N11 N 0.1020(2) 0.33482(18) 0.33928(11) 0.0182(3) Uani 1.000000 .
N12 N -0.0598(2) 0.10746(18) 0.34684(11) 0.0177(3) Uani 1.000000 .
C11 C 0.3651(3) 0.4362(2) 0.39719(15) 0.0228(4) Uani 1.000000 .
C12 C -0.0282(3) 0.3184(2) 0.42092(14) 0.0222(4) Uani 1.000000 .
H12a H 0.0225(9) 0.3189(2) 0.4766(10) 0.0267(5) Uiso 1.000000 GR
H12b H -0.1188(16) 0.3987(15) 0.41796(15) 0.0267(5) Uiso 1.000000 GR
C13 C -0.0994(3) 0.1779(2) 0.42322(14) 0.0196(4) Uani 1.000000 .
C14 C -0.2040(3) 0.1251(3) 0.50029(15) 0.0246(5) Uani 1.000000 .
H14 H -0.2295(8) 0.1751(14) 0.5524(15) 0.0295(5) Uiso 1.000000 GR
C15 C -0.2696(3) -0.0028(3) 0.49833(16) 0.0289(5) Uani 1.000000 .
H15 H -0.338(2) -0.0391(12) 0.5476(15) 0.0347(6) Uiso 1.000000 GR
C16 C -0.2295(3) -0.0749(3) 0.41966(16) 0.0275(5) Uani 1.000000 .
H16 H -0.2754(13) -0.166(2) 0.41749(17) 0.0330(6) Uiso 1.000000 GR
C17 C -0.1249(3) -0.0182(2) 0.34443(15) 0.0214(4) Uani 1.000000 .
C18 C -0.0797(3) -0.0875(2) 0.25614(16) 0.0251(5) Uani 1.000000 .
H18a H -0.1436(18) -0.0323(13) 0.2091(8) 0.0376(7) Uiso 1.000000 GR
H18b H 0.0417(18) -0.0889(16) 0.2356(7) 0.0376(7) Uiso 1.000000 GR
H18c H -0.1079(19) -0.1864(16) 0.2665(3) 0.0376(7) Uiso 1.000000 GR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.01547(14) 0.01866(15) 0.01133(13) 0.00176(10) -0.00032(10) -0.00480(10)
S21 0.0157(2) 0.0199(2) 0.0162(2) 0.00195(18) -0.00117(18) -0.00576(19)
F21 0.0504(9) 0.0355(8) 0.0365(8) -0.0162(7) 0.0012(7) -0.0172(6)
F22 0.0211(7) 0.0231(7) 0.0692(11) 0.0059(5) -0.0013(7) -0.0038(7)
F23 0.0253(7) 0.0305(7) 0.0356(8) -0.0037(6) 0.0064(6) 0.0041(6)
O21 0.0177(7) 0.0265(8) 0.0257(8) -0.0008(6) 0.0015(6) -0.0046(6)
O22 0.0259(8) 0.0306(8) 0.0199(8) 0.0060(6) -0.0072(6) -0.0088(6)
N21 0.0192(9) 0.0288(9) 0.0127(8) 0.0063(7) -0.0009(7) -0.0067(7)
N22 0.0176(9) 0.0201(8) 0.0153(8) 0.0001(7) -0.0030(6) -0.0030(7)
C21 0.0188(11) 0.0242(11) 0.0282(11) 0.0000(8) 0.0013(9) -0.0047(9)
C22 0.0297(13) 0.0581(17) 0.0129(10) 0.0161(12) -0.0039(9) -0.0095(10)
C23 0.0222(11) 0.0274(11) 0.0160(10) -0.0005(9) -0.0030(8) -0.0041(8)
C24 0.0333(13) 0.0395(13) 0.0154(10) -0.0021(10) -0.0032(9) -0.0042(9)
C25 0.0355(14) 0.0379(13) 0.0218(11) -0.0079(11) -0.0137(10) 0.0054(10)
C26 0.0259(12) 0.0294(12) 0.0340(13) 0.0006(9) -0.0140(10) 0.0034(10)
C27 0.0199(11) 0.0213(10) 0.0257(11) -0.0013(8) -0.0047(8) 0.0002(8)
C28 0.0244(12) 0.0391(14) 0.0326(13) 0.0134(10) -0.0028(10) -0.0060(11)
S11 0.0211(3) 0.0180(2) 0.0152(2) 0.00042(19) -0.00390(19) -0.00330(18)
F11 0.0363(8) 0.0363(7) 0.0177(6) 0.0037(6) -0.0079(5) -0.0064(5)
F12 0.0468(9) 0.0348(8) 0.0458(9) -0.0188(7) -0.0255(7) 0.0050(7)
F13 0.0257(7) 0.0339(7) 0.0305(7) 0.0079(6) -0.0068(6) -0.0081(6)
O11 0.0305(9) 0.0185(7) 0.0263(8) 0.0035(6) -0.0046(7) -0.0047(6)
O12 0.0255(8) 0.0264(8) 0.0169(7) -0.0030(6) -0.0024(6) -0.0005(6)
N11 0.0195(9) 0.0211(9) 0.0137(8) -0.0012(7) 0.0005(6) -0.0056(7)
N12 0.0164(8) 0.0203(8) 0.0158(8) 0.0008(7) -0.0032(6) -0.0020(7)
C11 0.0263(11) 0.0224(10) 0.0206(10) -0.0020(8) -0.0062(8) -0.0031(8)
C12 0.0228(11) 0.0254(11) 0.0172(10) 0.0001(9) 0.0038(8) -0.0085(8)
C13 0.0159(10) 0.0250(10) 0.0168(10) 0.0021(8) -0.0023(8) -0.0033(8)
C14 0.0203(11) 0.0352(12) 0.0155(10) 0.0024(9) -0.0011(8) -0.0006(9)
C15 0.0194(11) 0.0418(14) 0.0226(11) -0.0055(10) -0.0025(9) 0.0093(10)
C16 0.0235(12) 0.0308(12) 0.0291(12) -0.0077(9) -0.0106(9) 0.0070(10)
C17 0.0170(10) 0.0237(11) 0.0238(11) -0.0007(8) -0.0093(8) 0.0012(8)
C18 0.0247(11) 0.0235(11) 0.0295(12) -0.0024(9) -0.0098(9) -0.0054(9)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
1 0 0 143.21 4.31
1 0 0 137.41 4.74
-1 0 0 142.56 4.58
-2 0 0 255.1 8.06
2 0 0 246.49 8.37
2 0 0 244.99 7.47
3 0 0 238.38 8.7
3 0 0 250.3 7.68
-3 0 0 264.08 8.34
4 0 0 34.49 1.97
-4 0 0 41.37 2.34
4 0 0 35.29 2.63
-5 0 0 584.63 18.41
5 0 0 559.94 16.91
5 0 0 565.73 19.1
-6 0 0 217.24 7.99
6 0 0 211.97 7.15
6 0 0 213.28 8.52
7 0 0 23.4 2.86
8 0 0 -0.23 1.98
9 0 0 35.68 3.83
10 0 0 106.55 6.72
10 -1 0 32.12 4.2
9 -1 0 1.07 2.12
8 -1 0 8.11 2.22
7 -1 0 86.36 4.89
-7 1 0 90.38 4.64
6 -1 0 348.77 12.73
-6 1 0 351.53 12.22
5 -1 0 22.94 2.53
5 -1 0 21.78 1.84
-5 1 0 23.3 2.47
4 -1 0 73.46 3
-4 1 0 80.57 3.84
4 -1 0 83.69 3.86
-3 1 0 158.95 5.64
3 -1 0 142.95 4.82
3 -1 0 154.17 5.72
-1 1 0 13.73 1.05
0 1 0 166.61 5.08
0 -1 0 164.97 5.41
0 -1 0 152.61 5.09
0 1 0 148.17 4.79
-1 -1 0 562.18 17.42
1 1 0 576.06 16.41
-1 -1 0 550.51 17.75
-2 -1 0 51.61 2.61
-2 -1 0 54.95 2.12
2 1 0 54.92 2.42
3 1 0 241.44 7.44
-3 -1 0 232.76 7.68
3 1 0 232.57 8.32
4 1 0 116.01 4.39
4 1 0 120.87 5.06
-4 -1 0 122.86 4.4
-5 -1 0 193.4 6.61
5 1 0 175.57 7.21
5 1 0 177.67 6.28
6 1 0 10.85 1.95
6 1 0 7.43 1.45
-6 -1 0 10.66 1.65
7 1 0 79.61 4.73
8 1 0 166.91 7.92
9 1 0 26.95 3.58
10 1 0 4.8 2.58
9 -2 0 25.16 3.43
8 -2 0 47.01 4.13
-8 2 0 52.82 4.05
7 -2 0 54.35 3.87
-7 2 0 50.3 3.62
-6 2 0 3.72 1.52
6 -2 0 3.21 1.45
-5 2 0 153.99 6.52
5 -2 0 164.7 6.58
5 -2 0 164.64 5.49
-4 2 0 703.42 23.28
4 -2 0 757.94 23.72
3 -2 0 102.71 4.08
-3 2 0 92.01 4.29
-3 2 0 99.5 3.71
-2 2 0 0.29 1
-2 2 0 0.27 0.72
2 -2 0 0.31 0.71
2 -2 0 3.54 1.19
1 -2 0 453.69 15.06
-1 2 0 471.54 14
-1 2 0 509.17 15.07
1 -2 0 456.48 15.05
-1 2 0 489.05 13.53
0 -2 0 3.49 0.49
0 2 0 2.95 0.68
0 -2 0 1.52 0.84
0 2 0 3.64 0.78
1 2 0 2215.97 62.52
1 2 0 2133.28 66.37
-1 -2 0 2239.24 67.86
-1 -2 0 2140.41 66.4
-2 -2 0 2507.19 79.48
-2 -2 0 2548.76 77.99
2 2 0 2630.63 73.39
-3 -2 0 278.3 8.79
3 2 0 281.51 8.78
3 2 0 276.86 9.73
-3 -2 0 275.75 9.46
-4 -2 0 341.61 11.74
4 2 0 334.6 11.93
-4 -2 0 368.68 10.99
4 2 0 333.54 10.73
5 2 0 -0.48 1.15
5 2 0 0.18 0.93
-5 -2 0 1.61 0.83
6 2 0 421.43 14.94
6 2 0 416.93 13.11
7 2 0 37.07 3.44
7 2 0 41.75 2.8
8 2 0 -1.13 1.76
9 2 0 83.66 5.78
10 2 0 14.29 3.2
9 -3 0 2.41 2.09
9 -3 0 5.13 2.75
8 -3 0 61.89 4.53
-8 3 0 56.64 4.54
8 -3 0 53.87 4.18
7 -3 0 273.32 10.49
7 -3 0 261.09 10.62
-7 3 0 262.14 10.36
6 -3 0 17.43 2.32
-6 3 0 15.82 2.22
6 -3 0 16.57 2.25
5 -3 0 1.71 1.47
5 -3 0 1.14 1.25
-5 3 0 -0.68 1.19
4 -3 0 66.79 3.87
4 -3 0 79.31 3.61
-4 3 0 74.65 3.96
3 -3 0 1002.96 33.03
-3 3 0 1046.47 32.89
3 -3 0 1078.98 33.24
-3 3 0 1072.26 29.75
-2 3 0 18.18 2.1
2 -3 0 15.64 1.44
-2 3 0 17 1.67
-2 3 0 17.31 1.53
2 -3 0 18.33 2.06
-1 3 0 29.81 2.12
1 -3 0 27.29 1.7
1 -3 0 28.59 2.44
-1 3 0 29.82 2.08
0 -3 0 295.23 9.28
0 3 0 291.93 9.04
0 -3 0 277.78 9.61
0 3 0 291.65 9.43
-1 -3 0 8.75 1.39
-1 -3 0 10.42 1.04
1 3 0 10.22 0.96
1 3 0 8.66 1.3
-2 -3 0 1579.94 50.9
-2 -3 0 1663.85 50.55
2 3 0 1662.26 47.99
-2 -3 0 1740.23 51.96
-3 -3 0 474.95 15.45
-3 -3 0 463.32 15.2
3 3 0 461.32 14.28
-4 -3 0 188.92 7.19
4 3 0 189.36 7.38
4 3 0 193.44 6.67
5 3 0 9.33 1.74
-5 -3 0 10.2 1.89
5 3 0 10.12 1.49
6 3 0 103.42 4.73
6 3 0 114.44 5.56
7 3 0 69.12 4.09
7 3 0 62.43 4.33
8 3 0 36.56 3.58
9 3 0 54.37 4.83
10 3 0 31.54 4.15
9 -4 0 118.18 6.93
8 -4 0 7.19 2.35
-8 4 0 12.75 3.13
8 -4 0 12.42 2.7
7 -4 0 113.84 5.66
7 -4 0 119.14 6.2
-7 4 0 106.89 5.99
6 -4 0 66.01 3.89
6 -4 0 65.64 4.26
-6 4 0 66.16 4.15
5 -4 0 207.4 7.7
-5 4 0 193.57 7.97
5 -4 0 192.82 8.13
4 -4 0 276.1 9.21
4 -4 0 243.11 9.68
-4 4 0 246.36 9.48
-3 4 0 21.88 2.01
-3 4 0 21.05 2.29
-3 4 0 22.61 1.95
3 -4 0 22.29 2.43
3 -4 0 24.27 1.78
-2 4 0 59.2 2.91
-2 4 0 62.95 2.52
2 -4 0 57.55 2.69
-2 4 0 60.61 3.25
2 -4 0 58.28 3.41
-1 4 0 162.23 5.78
1 -4 0 146.97 5.19
-1 4 0 150.45 5.36
1 -4 0 142.87 5.83
0 -4 0 151.31 5.98
0 4 0 157.59 5.76
0 4 0 158.36 5.65
0 -4 0 163.26 5.31
1 4 0 9.18 1.08
-1 -4 0 8.81 1.04
-1 -4 0 6.65 1.5
1 4 0 3.43 1.28
2 4 0 847.49 25.38
-2 -4 0 847 27.08
-2 -4 0 843.42 26.9
-2 -4 0 880.26 26.28
3 4 0 19.64 1.94
-3 -4 0 18.24 2.16
-3 -4 0 25.53 2.34
4 4 0 134.22 5.86
4 4 0 134.84 5.43
-4 -4 0 134.2 5.78
5 4 0 82.51 4.45
5 4 0 85.57 4.23
-5 -4 0 83.35 4.4
-6 -4 0 92.99 5.06
6 4 0 86.88 4.97
6 4 0 89.22 4.67
7 4 0 88.17 5.19
7 4 0 86.94 4.77
8 4 0 37.36 3.71
9 4 0 37.18 4.35
10 4 0 19.07 3.82
-8 5 0 1.36 2.94
8 -5 0 -0.8 2.7
7 -5 0 27.23 3.78
-7 5 0 32.51 3.73
-6 5 0 112.1 6.13
6 -5 0 129.89 6.74
5 -5 0 120.89 6.2
-5 5 0 127.61 6.05
5 -5 0 124.34 5.39
-4 5 0 586.89 19.92
4 -5 0 617.3 19.62
4 -5 0 580.4 20.11
-3 5 0 50.57 3.19
3 -5 0 43.82 3.31
-3 5 0 39.95 2.5
3 -5 0 43.76 2.62
-3 5 0 46.23 2.95
2 -5 0 121.45 4.65
-2 5 0 128.49 4.23
-2 5 0 130.23 5.39
-2 5 0 127.4 4.92
2 -5 0 125.54 5.69
1 -5 0 484.7 16.21
-1 5 0 477.57 15.99
1 -5 0 492.37 15.49
-1 5 0 497.49 15.03
0 -5 0 299.56 9.24
0 5 0 283.38 9.36
0 5 0 277.55 9.67
0 -5 0 270.6 9.93
1 5 0 343.9 11.09
1 5 0 356.07 11.25
-1 -5 0 325.06 11.69
-1 -5 0 342.17 11.19
2 5 0 49.67 2.53
-2 -5 0 47.85 2.51
-2 -5 0 49.91 3.07
2 5 0 46.49 3.17
-3 -5 0 44.82 3.14
-3 -5 0 43.59 2.37
-3 -5 0 45.54 2.84
3 5 0 38.39 3.12
-4 -5 0 254.26 9.45
4 5 0 266.28 9.14
4 5 0 252.71 9.61
-5 -5 0 310.75 11.6
5 5 0 321.59 10.92
5 5 0 319.13 11.67
-6 -5 0 114.71 5.5
6 5 0 99.02 5.17
6 5 0 102.4 5.47
7 5 0 20.69 2.7
-7 -5 0 21.85 3.25
7 5 0 18.35 2.77
8 5 0 104.42 5.46
8 5 0 90.46 5.75
9 5 0 54.98 4.93
-8 6 0 122.09 7.63
8 -6 0 114.09 7.18
-7 6 0 5.01 2.94
7 -6 0 0.39 2.28
-6 6 0 47.44 4.39
6 -6 0 41.31 3.92
5 -6 0 20.48 2.72
-5 6 0 17.1 2.77
-4 6 0 9.85 2.16
4 -6 0 9.93 2.32
-3 6 0 94.99 4.87
3 -6 0 85.18 5.05
-3 6 0 90.45 4.22
-2 6 0 85.37 4.53
-2 6 0 92.74 4.21
2 -6 0 88.69 4.65
-1 6 0 6.65 1.56
1 -6 0 7.26 1.87
-1 6 0 7.17 1.68
0 -6 0 10.64 1.85
0 6 0 10.86 1.79
0 -6 0 11.11 1.28
0 6 0 15.68 1.81
1 6 0 26.28 2.71
1 6 0 30.85 2.29
-1 -6 0 24.08 1.69
-1 -6 0 24.46 2.55
2 6 0 244.67 8.71
-2 -6 0 238.58 8.39
2 6 0 240.3 8.28
-2 -6 0 241.68 9.01
-3 -6 0 843.76 26.66
-3 -6 0 810.53 26.5
3 6 0 812.69 25.1
4 6 0 12.51 2.13
4 6 0 18.29 2.39
-4 -6 0 13.12 2.03
5 6 0 136.69 6.25
-5 -6 0 148.43 6.67
5 6 0 148.91 6.56
6 6 0 214.12 8.87
-6 -6 0 200.79 8.72
6 6 0 214.24 8.33
-7 -6 0 29.12 3.36
7 6 0 34.93 3.73
7 6 0 36.75 3.76
8 6 0 92.53 5.86
8 6 0 98.21 5.82
9 6 0 0.24 2.57
7 -7 0 72.78 5.39
-7 7 0 74.94 6.07
6 -7 0 11.35 3.01
-6 7 0 18.34 3.5
5 -7 0 86.56 5.71
-5 7 0 80.87 5.54
-4 7 0 7.49 2.47
4 -7 0 10.17 2.85
-3 7 0 67.68 3.91
3 -7 0 68.83 4.45
-3 7 0 61.74 4.34
-2 7 0 95.09 5.11
2 -7 0 95.39 5.09
-2 7 0 93.97 4.59
-1 7 0 2.17 1.58
-1 7 0 2.79 1.63
1 -7 0 2.44 2.01
0 7 0 285.4 10.11
0 -7 0 285.02 10.51
0 7 0 271.75 9.77
1 7 0 160.96 6.27
-1 -7 0 151.11 6.97
1 7 0 169.39 6.72
2 7 0 253.63 9.3
2 7 0 258.36 8.97
-2 -7 0 250.52 9.68
-2 -7 0 261.26 8.98
3 7 0 75 4.48
-3 -7 0 79.56 4.75
4 7 0 290.16 10.52
4 7 0 285.8 10.75
-4 -7 0 290.27 10.9
5 7 0 10.42 2.06
-5 -7 0 8.93 2.12
5 7 0 8.29 2.43
-6 -7 0 82.19 5.37
6 7 0 85.95 5.13
6 7 0 88.56 5.22
-7 -7 0 6.3 2.19
7 7 0 0.39 2.39
7 7 0 2.88 2.21
8 7 0 67.72 5.14
-8 -7 0 58.48 5.32
8 7 0 62.43 4.95
9 7 0 6.53 3.23
6 -8 0 6.2 3.48
-6 8 0 4.4 2.9
-5 8 0 87.16 5.88
5 -8 0 69.13 5.61
-4 8 0 2.84 2.54
4 -8 0 8.49 2.52
3 -8 0 -0.09 1.64
-3 8 0 1.83 2.1
-2 8 0 488.6 17.34
2 -8 0 517.9 17.87
-2 8 0 490.48 16.11
-1 8 0 28.63 2.93
-1 8 0 28.68 3.06
1 -8 0 24.19 3.13
0 8 0 98.13 4.83
0 8 0 92.73 4.7
0 -8 0 92.61 5.03
1 8 0 220.6 8.62
1 8 0 216.55 8.43
-1 -8 0 238.01 9.47
2 8 0 4 2.08
-2 -8 0 3.05 1.9
2 8 0 7.29 1.66
3 8 0 28.46 2.97
-3 -8 0 33.1 3.65
-4 -8 0 83.3 4.87
4 8 0 80.78 4.82
-5 -8 0 23.59 2.8
5 8 0 25.73 3.07
6 8 0 34.69 3.77
-6 -8 0 28.8 3.78
7 8 0 32.43 3.63
7 8 0 25.87 3.5
-7 -8 0 32.4 3.84
8 8 0 45.09 4.42
-8 -8 0 39.78 4.42
8 8 0 40.55 4.37
5 -9 0 12.72 3.19
-5 9 0 11.26 3.19
4 -9 0 175.52 8.23
-4 9 0 155.13 8.12
3 -9 0 4.29 2.62
-3 9 0 4.6 2.31
-2 9 0 21 2.87
2 -9 0 17.48 3.38
-2 9 0 25.74 2.98
-1 9 0 77.94 5.06
-1 9 0 92.31 4.98
1 -9 0 91.01 5.4
0 9 0 18.22 2.68
0 -9 0 21.49 2.94
0 9 0 25.3 2.92
-1 -9 0 17.76 3.15
1 9 0 17.5 2.56
1 9 0 15.14 2.5
2 9 0 48.32 4.16
-2 -9 0 55.57 4.16
-3 -9 0 12.05 2.85
3 9 0 9.31 2.73
-4 -9 0 1.47 2.09
4 9 0 0.59 2.08
5 9 0 45.77 4.13
-5 -9 0 42.89 3.85
-6 -9 0 51.91 4.79
6 9 0 59.93 4.59
-7 -9 0 42.13 4.86
7 9 0 48.58 4.46
4 -10 0 1.27 3.08
-4 10 0 1.03 2.48
-3 10 0 93.58 5.92
3 -10 0 100.97 6.99
-2 10 0 50.03 4.17
2 -10 0 48.63 4.69
-1 10 0 150.43 7.14
-1 10 0 132.15 6.68
1 -10 0 138.35 7.21
0 -10 0 25.98 3.68
0 10 0 24.94 3.17
0 10 0 26.11 3.59
1 10 0 74.56 5.11
1 10 0 67.83 4.74
-1 -10 0 81.85 5.54
2 10 0 1.01 2.18
-2 -10 0 -0.22 1.95
-3 -10 0 21.84 3.67
3 10 0 18.88 3.37
4 10 0 42.44 4.56
-4 -10 0 48.66 4.4
5 10 0 65.42 5.44
-5 -10 0 66.53 4.89
-6 -10 0 8.36 2.86
6 10 0 10.64 3.35
3 -11 0 26.94 4.45
-3 11 0 23.35 3.58
2 -11 0 13.37 3.25
-2 11 0 15.02 3.12
1 -11 0 83.31 5.77
-1 11 0 74.72 5.54
-1 11 0 82.28 5.83
0 -11 0 11.59 3.86
0 11 0 6.87 3.09
0 11 0 17.51 3.73
-1 -11 0 -3.94 2.47
1 11 0 1.91 2.72
2 11 0 89.42 5.65
-2 -11 0 95.1 5.83
-3 -11 0 -0.79 3.03
3 11 0 2.31 2.49
-4 -11 0 2.45 2.72
4 11 0 0.46 2.83
5 11 0 4.36 3.18
-5 -11 0 3.94 2.5
-1 -12 0 13.91 3.48
1 12 0 6.7 3.71
-2 -12 0 5.84 2.75
2 12 0 1.86 3.24
5 11 -1 13.23 3.4
-5 -11 1 12.25 3.05
-4 -11 1 4.29 2.73
4 11 -1 -2.03 2.47
3 11 -1 36.4 4.02
-3 -11 1 38.54 4.75
-2 -11 1 2.42 2.34
2 11 -1 6.54 3.02
-1 -11 1 18 3.49
1 11 -1 16.51 3.73
0 11 -1 85.14 6.21
0 11 -1 67.5 5.72
0 -11 1 73.2 6.18
-1 11 -1 43.55 4.75
1 -11 1 41.99 4.53
-1 11 -1 40.05 4.28
-2 11 -1 2.32 3.14
2 -11 1 3.46 2.75
-6 -10 1 38.54 4.46
6 10 -1 33.42 4.34
5 10 -1 112.26 6.58
-5 -10 1 98.42 6.05
4 10 -1 61.35 4.94
-4 -10 1 59.07 4.75
-3 -10 1 35.77 4.2
3 10 -1 33.97 3.69
-2 -10 1 51.46 4.12
2 10 -1 44.85 4.03
-1 -10 1 -2.58 2.26
1 10 -1 -0.07 2.32
1 10 -1 2.53 2.01
0 10 -1 1.67 2.68
0 10 -1 2.87 2.52
0 -10 1 1.89 2.81
-1 10 -1 43.21 4.34
1 -10 1 32.96 3.78
-1 10 -1 34.39 3.64
-2 10 -1 -0.19 2.18
2 -10 1 0.01 2.43
-2 10 -1 -1.19 2.56
3 -10 1 22.92 4.22
-3 10 -1 32.16 3.6
-4 10 -1 76.72 5.45
4 -10 1 71.2 6.35
7 9 -1 48.19 5.02
-7 -9 1 47.96 4.97
-6 -9 1 28.29 3.91
6 9 -1 22.84 3.62
-5 -9 1 10.5 2.33
5 9 -1 6.29 2.76
-4 -9 1 46.19 4.01
4 9 -1 54.18 4.54
-3 -9 1 0.87 2.41
3 9 -1 -0.23 2.13
2 9 -1 7.77 2.31
-2 -9 1 6.07 2.12
1 9 -1 0.73 1.74
-1 -9 1 -1.56 2.16
1 9 -1 -0.98 1.67
0 9 -1 1.02 2.02
0 -9 1 1.24 2.04
0 9 -1 1.46 2.27
-1 9 -1 13.31 2.46
1 -9 1 17.37 2.84
-1 9 -1 20.05 2.95
-2 9 -1 236.55 9.45
-2 9 -1 225.42 9.13
2 -9 1 220.96 9.94
-3 9 -1 18.84 2.86
3 -9 1 14.92 3.53
-4 9 -1 0.28 2.01
4 -9 1 0.13 2.13
-5 9 -1 47.06 4.57
5 -9 1 50.97 4.72
-8 -8 1 91.48 6.02
8 8 -1 67.73 5.89
8 8 -1 72.81 5.48
-7 -8 1 6.55 2.66
7 8 -1 7.79 2.78
6 8 -1 64.75 4.63
-6 -8 1 69.76 5.31
-5 -8 1 5.43 1.9
5 8 -1 3.68 2.13
4 8 -1 173.08 7.5
-4 -8 1 164.22 7.46
3 8 -1 50.4 4.08
-3 -8 1 49.89 4.31
2 8 -1 4.77 2.02
-2 -8 1 5.41 1.87
-1 -8 1 363.05 13.8
1 8 -1 389.98 13.16
1 8 -1 381.52 12.98
0 8 -1 10.57 2.27
0 8 -1 8.55 1.98
0 -8 1 10.37 2.12
-1 8 -1 78.68 4.36
1 -8 1 80.58 4.92
-1 8 -1 75.56 4.71
-2 8 -1 108.98 5.56
2 -8 1 108.68 6.17
-2 8 -1 106.45 5.47
-3 8 -1 282.74 11.24
3 -8 1 294.35 11.49
4 -8 1 52.28 4.26
-4 8 -1 49.07 4.3
5 -8 1 12.61 3.12
-5 8 -1 12.6 2.89
6 -8 1 1.67 3.2
-6 8 -1 -0.45 2.36
-8 -7 1 23.17 4.05
8 7 -1 26.2 3.78
8 7 -1 26.06 3.26
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-2 3 17 62.83 5.34
1 -3 -17 10.03 2.59
-1 3 17 8.93 3.17
0 -3 -17 32.48 4.01
0 3 17 32.62 3.85
1 3 17 107.8 6.38
1 3 17 112.27 5.92
-1 -3 -17 117.04 6.28
2 3 17 126.46 7.07
-2 -3 -17 136.3 6.98
2 3 17 135.78 6.72
3 3 17 27.5 3.92
-3 -3 -17 27.72 3.68
3 3 17 28.67 3.29
4 3 17 11.53 2.8
4 3 17 12.99 3.3
-4 -3 -17 9.67 2.5
5 3 17 5.47 3.2
-5 -3 -17 0.49 2.36
-6 -3 -17 31.54 4.56
6 3 17 20.42 3.89
2 -4 -17 -1.07 2.08
-2 4 17 -0.08 1.96
-1 4 17 45.88 4.81
1 -4 -17 60.06 4.89
0 -4 -17 10.29 2.81
0 4 17 12.15 3.3
-1 -4 -17 34.78 3.37
1 4 17 32.21 3.88
-2 -4 -17 0.33 1.86
2 4 17 1.69 2.17
2 4 17 3.58 2.03
3 4 17 8.83 1.89
3 4 17 4.16 2.39
-3 -4 -17 7.91 2.76
4 4 17 2.23 2.35
-4 -4 -17 1.73 2.01
-5 -4 -17 76.09 5.55
5 4 17 76.19 5.47
1 -5 -17 43.9 4.76
-1 5 17 43.85 4.08
0 5 17 -0.77 2.32
0 -5 -17 -2.95 2.02
1 5 17 4.83 2.89
-1 -5 -17 0.17 1.74
-2 -5 -17 34.04 3.84
2 5 17 32.46 4.3
2 5 17 37.59 3.98
3 5 17 184.3 8.61
3 5 17 162.92 8.03
-3 -5 -17 167.45 8.66
4 5 17 149.54 7.67
-4 -5 -17 135.49 7.51
5 5 17 3.42 3.08
-5 -5 -17 2.81 2.62
0 -6 -17 109.8 6.54
0 6 17 103.72 6.44
-1 -6 -17 10.41 2.2
1 6 17 2.96 2.28
-2 -6 -17 47.59 4.73
2 6 17 47.5 4.82
-3 -6 -17 10.45 2.77
3 6 17 4.41 2.89
4 6 17 18.34 3.65
-4 -6 -17 15.87 3.26
0 -2 18 90.69 6.66
1 -2 18 29.76 3.74
2 -2 18 2.92 2
1 1 -18 80.71 5.43
-1 -1 18 83.58 5.91
0 -1 18 1.36 2.9
1 -1 18 4.91 3.01
2 -1 18 49.59 4.48
3 -1 18 9.76 2.35
1 0 -18 14.86 2.8
-1 0 18 12.04 2.73
0 0 18 2.59 2.55
0 0 -18 7.26 2.77
1 0 18 6.22 3.16
-1 0 -18 5.95 2
-2 0 -18 70.61 5.03
2 0 18 75.61 5.76
-3 0 -18 5.53 2.43
3 0 18 8.75 2.66
4 0 18 18.37 3.45
4 0 18 15.44 2.7
-2 1 18 55.26 4.89
2 -1 -18 59.4 5.11
1 -1 -18 5.08 2.37
-1 1 18 6.33 2.12
0 -1 -18 98.32 6.35
0 1 18 94.81 5.86
1 1 18 31.73 3.51
1 1 18 27.91 3.72
-1 -1 -18 29.46 3.07
-2 -1 -18 12.92 2.7
2 1 18 19.01 3.07
2 1 18 18.11 3.68
3 1 18 92.4 5.84
-3 -1 -18 94.77 6.04
3 1 18 93.69 6.42
4 1 18 65.28 5.13
-4 -1 -18 45.11 4.48
4 1 18 59.5 5.18
1 -2 -18 9.37 2.71
-1 2 18 7.77 2.68
0 -2 -18 5.01 2.69
0 2 18 2.43 1.76
-1 -2 -18 176.03 8.43
1 2 18 183.85 8.29
1 2 18 171.62 8.25
-2 -2 -18 54 4.36
2 2 18 59.78 5.13
2 2 18 46.77 4.36
3 2 18 54.6 5.15
-3 -2 -18 54.49 4.85
3 2 18 45.38 4.67
4 2 18 24.05 3.95
4 2 18 21.71 4.17
-4 -2 -18 19.46 3.08
-1 3 18 167.44 8.91
1 -3 -18 167.54 8.73
0 -3 -18 6.82 2.64
0 3 18 1.43 2.41
-1 -3 -18 70.96 4.73
1 3 18 64.35 4.46
2 3 18 7.54 2.28
-2 -3 -18 10.42 2.49
2 3 18 9.22 3.29
-3 -3 -18 13.16 3.09
3 3 18 11.24 2.53
3 3 18 16.51 3.56
-4 -3 -18 71.1 5.08
4 3 18 72.81 5.89
4 3 18 67.21 5.05
-1 4 18 1.24 2.64
1 -4 -18 -3.06 2.48
0 4 18 16.71 3.7
0 -4 -18 21.98 3.5
1 4 18 11.3 3.32
-1 -4 -18 9.37 2.17
2 4 18 18.62 3.02
-2 -4 -18 10.86 2.73
2 4 18 6.69 2.56
3 4 18 4.57 1.91
-3 -4 -18 10.1 3.05
3 4 18 12.65 2.9
-4 -4 -18 85.25 5.67
4 4 18 76.57 5.61
1 5 18 9.88 3.28
-1 -5 -18 10.82 2.14
2 5 18 130.02 7.77
-2 -5 -18 127.81 7.41
3 5 18 2.11 2.67
-3 -5 -18 2.48 2.52
3 5 18 0.91 3.14
-1 -1 -19 41.35 3.71
1 1 19 44.62 4.47
1 1 19 41.13 4.21
-2 -1 -19 7.78 2.48
2 1 19 5.02 3.11
2 1 19 4.38 2.43
1 2 19 6.22 2.34
-1 -2 -19 6.53 2.13
2 2 19 59.13 4.74
2 2 19 58.18 5.34
-2 -2 -19 63.76 5.06
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
N22 Co N21 82.85(7) . . ?
N11 Co N21 129.33(7) . . ?
N11 Co N22 124.49(7) . . ?
N12 Co N21 127.67(7) . . ?
N12 Co N22 115.16(7) . . ?
N12 Co N11 82.16(7) . . ?
O22 S21 O21 119.73(9) . . ?
N21 S21 O21 113.89(9) . . ?
N21 S21 O22 110.37(9) . . ?
C21 S21 O21 103.23(9) . . ?
C21 S21 O22 102.48(10) . . ?
C21 S21 N21 105.05(10) . . ?
S21 N21 Co 127.10(10) . . ?
C22 N21 Co 115.23(13) . . ?
C22 N21 S21 117.21(14) . . ?
C23 N22 Co 113.82(14) . . ?
C27 N22 Co 126.93(14) . . ?
C27 N22 C23 119.25(18) . . ?
F21 C21 S21 111.01(15) . . ?
F22 C21 S21 111.59(15) . . ?
F22 C21 F21 107.61(17) . . ?
F23 C21 S21 110.77(14) . . ?
F23 C21 F21 107.75(18) . . ?
F23 C21 F22 107.95(18) . . ?
H22a C22 N21 109.59(13) . . ?
H22b C22 N21 109.59(13) . . ?
H22b C22 H22a 108.1 . . ?
C23 C22 N21 110.30(17) . . ?
C23 C22 H22a 109.59(14) . . ?
C23 C22 H22b 109.59(14) . . ?
C22 C23 N22 117.80(18) . . ?
C24 C23 N22 122.2(2) . . ?
C24 C23 C22 120.04(19) . . ?
H24 C24 C23 120.58(13) . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.58(14) . . ?
H25 C25 C24 120.42(14) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25 120.42(14) . . ?
H26 C26 C25 120.01(14) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.01(14) . . ?
C26 C27 N22 120.6(2) . . ?
C28 C27 N22 116.54(19) . . ?
C28 C27 C26 122.8(2) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
O12 S11 O11 119.81(9) . . ?
N11 S11 O11 113.94(9) . . ?
N11 S11 O12 109.51(9) . . ?
C11 S11 O11 102.71(9) . . ?
C11 S11 O12 103.67(10) . . ?
C11 S11 N11 105.36(10) . . ?
S11 N11 Co 124.81(10) . . ?
C12 N11 Co 115.10(13) . . ?
C12 N11 S11 117.99(13) . . ?
C13 N12 Co 114.19(14) . . ?
C17 N12 Co 126.33(14) . . ?
C17 N12 C13 119.47(18) . . ?
F11 C11 S11 110.49(15) . . ?
F12 C11 S11 110.85(15) . . ?
F12 C11 F11 108.06(17) . . ?
F13 C11 S11 111.89(14) . . ?
F13 C11 F11 107.44(17) . . ?
F13 C11 F12 107.96(18) . . ?
H12a C12 N11 109.80(11) . . ?
H12b C12 N11 109.80(11) . . ?
H12b C12 H12a 108.2 . . ?
C13 C12 N11 109.38(16) . . ?
C13 C12 H12a 109.80(11) . . ?
C13 C12 H12b 109.80(11) . . ?
C12 C13 N12 117.15(18) . . ?
C14 C13 N12 121.9(2) . . ?
C14 C13 C12 120.90(18) . . ?
H14 C14 C13 120.61(13) . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.61(13) . . ?
H15 C15 C14 120.33(13) . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.33(14) . . ?
H16 C16 C15 120.05(14) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.05(13) . . ?
C16 C17 N12 120.6(2) . . ?
C18 C17 N12 116.35(18) . . ?
C18 C17 C16 123.1(2) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
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
Co N21 1.9722(16) . ?
Co N22 2.0398(17) . ?
Co N11 1.9668(16) . ?
Co N12 2.0347(17) . ?
S21 O21 1.4383(15) . ?
S21 O22 1.4331(15) . ?
S21 N21 1.5609(18) . ?
S21 C21 1.836(2) . ?
F21 C21 1.341(3) . ?
F22 C21 1.334(3) . ?
F23 C21 1.327(2) . ?
N21 C22 1.476(3) . ?
N22 C23 1.348(3) . ?
N22 C27 1.362(3) . ?
C22 H22a 0.945(19) . ?
C22 H22b 0.945(19) . ?
C22 C23 1.507(3) . ?
C23 C24 1.385(3) . ?
C24 H24 0.91(3) . ?
C24 C25 1.384(3) . ?
C25 H25 0.93(3) . ?
C25 C26 1.384(3) . ?
C26 H26 0.92(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.497(3) . ?
C28 H28a 0.966(16) . ?
C28 H28b 0.966(16) . ?
C28 H28c 0.966(16) . ?
S11 O11 1.4380(15) . ?
S11 O12 1.4382(15) . ?
S11 N11 1.5642(18) . ?
S11 C11 1.844(2) . ?
F11 C11 1.337(2) . ?
F12 C11 1.331(3) . ?
F13 C11 1.329(2) . ?
N11 C12 1.478(2) . ?
N12 C13 1.352(3) . ?
N12 C17 1.361(3) . ?
C12 H12a 0.969(17) . ?
C12 H12b 0.969(17) . ?
C12 C13 1.503(3) . ?
C13 C14 1.389(3) . ?
C14 H14 0.93(3) . ?
C14 C15 1.381(3) . ?
C15 H15 0.90(3) . ?
C15 C16 1.390(3) . ?
C16 H16 0.98(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.502(3) . ?
C18 H18a 0.972(14) . ?
C18 H18b 0.972(14) . ?
C18 H18c 0.972(14) . ?
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
Co N21 S21 O21 -145.83(12) . . . . ?
Co N21 S21 O22 -7.84(16) . . . . ?
Co N21 S21 C21 101.94(14) . . . . ?
Co N21 C22 C23 -0.70(15) . . . . ?
Co N22 C23 C22 -0.19(18) . . . . ?
Co N22 C23 C24 179.32(15) . . . . ?
Co N22 C27 C26 179.98(18) . . . . ?
Co N22 C27 C28 -0.91(19) . . . . ?
Co N11 S11 O11 133.54(11) . . . . ?
Co N11 S11 O12 -3.71(14) . . . . ?
Co N11 S11 C11 -114.65(12) . . . . ?
Co N11 C12 C13 15.71(14) . . . . ?
Co N12 C13 C12 2.24(15) . . . . ?
Co N12 C13 C14 -178.94(14) . . . . ?
Co N12 C17 C16 178.82(17) . . . . ?
Co N12 C17 C18 -2.43(17) . . . . ?
S21 N21 C22 C23 -173.41(19) . . . . ?
N21 C22 C23 N22 0.6(3) . . . . ?
N21 C22 C23 C24 -178.9(2) . . . . ?
N22 C23 C24 C25 0.9(3) . . . . ?
N22 C27 C26 C25 0.6(2) . . . . ?
C22 C23 C24 C25 -179.6(2) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 -0.0(3) . . . . ?
C25 C26 C27 C28 -178.5(2) . . . . ?
S11 N11 C12 C13 -179.97(16) . . . . ?
N11 C12 C13 N12 -11.4(2) . . . . ?
N11 C12 C13 C14 169.73(17) . . . . ?
N12 C13 C14 C15 -0.3(2) . . . . ?
N12 C17 C16 C15 0.4(2) . . . . ?
C12 C13 C14 C15 178.5(2) . . . . ?
C13 C14 C15 C16 -0.0(2) . . . . ?
C14 C15 C16 C17 -0.0(3) . . . . ?
C15 C16 C17 C18 -178.3(2) . . . . ?