#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:34:15 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707177
loop_
_publ_author_name
'Ghosh, Subrata'
'Kamilya, Sujit'
'Pramanik, Titas'
'Mohanty, Ashutosh'
'Rouzi\`eres, Mathieu'
'Herchel, Radovan'
'Mehta, Sakshi'
'Mondal, Abhishake'
_publ_section_title
;
Thermo- and photoinduced spin state switching in an iron(II) 2D
coordination network associated with large light-induced thermal
hysteresis and tuning of dimensionality via ligand modulation.
;
_journal_issue 22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 7725
_journal_page_last 7735
_journal_paper_doi 10.1039/d1dt00212k
_journal_volume 50
_journal_year 2021
_chemical_formula_moiety 'C36 H32 Fe N6 O6 S2 Se2'
_chemical_formula_sum 'C36 H32 Fe N6 O6 S2 Se2'
_chemical_formula_weight 922.56
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-I 2ya'
_space_group_name_H-M_alt 'I 1 2/a 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_date 2021-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC. 2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 96.254(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.7511(6)
_cell_length_b 7.8183(2)
_cell_length_c 26.7494(7)
_cell_measurement_reflns_used 8734
_cell_measurement_temperature 120(2)
_cell_measurement_theta_max 27.43
_cell_measurement_theta_min 3.86
_cell_volume 4106.1(2)
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature 120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Xcalibur, Eos, Nova'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0467
_diffrn_reflns_av_unetI/netI 0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 27383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.483
_diffrn_reflns_theta_min 3.367
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.291
_exptl_absorpt_correction_T_max 0.586
_exptl_absorpt_correction_T_min 0.438
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_crystal_colour YELLOW
_exptl_crystal_density_diffrn 1.492
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 1856
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.36
_exptl_crystal_size_min 0.28
_refine_diff_density_max 1.267
_refine_diff_density_min -0.692
_refine_diff_density_rms 0.072
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 257
_refine_ls_number_reflns 4700
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.050
_refine_ls_R_factor_all 0.0497
_refine_ls_R_factor_gt 0.0387
_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^)+(0.0392P)^2^+8.7521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0908
_refine_ls_wR_factor_ref 0.0968
_reflns_Friedel_coverage 0.000
_reflns_number_gt 3887
_reflns_number_total 4700
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1dt00212k2.cif
_cod_data_source_block complex2_120K
_cod_depositor_comments
'Adding full bibliography for 7707175--7707178.cif.'
_cod_database_code 7707177
_shelx_shelxl_version_number 2018/3
_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.
;
_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(C18B)=1-FVAR(1)
Sof(C18A)=FVAR(1)
Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
3.a Secondary CH2 refined with riding coordinates:
C12(H12A,H12B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
C6(H6), C17(H17), C16(H16), C5(H5), C15(H15), C14(H14), C3(H3), C2(H2)
3.c Idealised Me refined as rotating group:
C18B(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL red1 in I2/a
complex2_120k.res
created by SHELXL-2018/3 at 11:07:01 on 05-Mar-2021
CELL 0.71073 19.7511 7.8183 26.7494 90 96.254 90
ZERR 4 0.0006 0.0002 0.0007 0 0.002 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Fe N O S Se
UNIT 144 128 4 24 24 8 8
L.S. 20
PLAN 5
CONF
BOND
MORE -1
BOND $H
ABIN
fmap 2
acta
MERG 2
REM
REM
REM
WGHT 0.039200 8.752100
FVAR 1.67493 0.42730
C12 1 -0.133518 -0.094817 0.087273 11.00000 0.03163 0.06999 =
0.04346 0.02829 -0.00872 -0.01965
AFIX 23
H12A 2 -0.153073 -0.126388 0.117697 11.00000 -1.20000
H12B 2 -0.124780 -0.199688 0.069692 11.00000 -1.20000
AFIX 0
PART 2
C18B 1 0.164758 0.567380 0.288779 -21.00000 0.08904 0.05878 =
0.02003 -0.00436 -0.00265 0.03623
AFIX 137
H18A 2 0.120121 0.524404 0.292727 10.50000 -1.50000
H18B 2 0.161853 0.686818 0.280495 10.50000 -1.50000
H18C 2 0.193856 0.552252 0.319620 10.50000 -1.50000
AFIX 0
PART 0
FE1 3 0.250000 0.250000 0.250000 10.50000 0.02603 0.02248 =
0.01965 0.00440 -0.01186 -0.00372
SE1 7 0.118832 -0.071406 0.373622 11.00000 0.05205 0.03813 =
0.05066 0.00937 0.02864 0.00944
S1 6 0.019042 0.275594 0.010501 11.00000 0.01889 0.01926 =
0.01689 0.00177 -0.00622 -0.00070
O3 5 -0.159033 0.066067 0.010943 11.00000 0.01785 0.03491 =
0.02471 0.00747 -0.00368 -0.00227
O2 5 -0.070351 -0.011913 0.101178 11.00000 0.02365 0.02979 =
0.02013 0.00676 -0.00299 -0.00144
C1 1 0.159811 0.050614 0.328818 11.00000 0.02913 0.02553 =
0.02387 -0.00285 -0.00334 0.00373
O1 5 0.192453 0.475281 0.248977 11.00000 0.04498 0.03051 =
0.02041 0.00219 -0.01256 0.00647
C8 1 -0.050448 0.088824 0.064094 11.00000 0.01983 0.01803 =
0.01744 -0.00001 -0.00146 0.00415
N3 4 -0.138092 0.394691 -0.161756 11.00000 0.03636 0.02675 =
0.01879 -0.00053 -0.00937 0.00643
N1 4 0.187157 0.129138 0.300322 11.00000 0.03147 0.03464 =
0.02395 0.00269 -0.01106 -0.00708
C10 1 -0.063486 0.225216 -0.014174 11.00000 0.01631 0.01771 =
0.01848 -0.00255 -0.00554 0.00274
C7 1 0.012918 0.160850 0.065250 11.00000 0.02301 0.01686 =
0.01637 -0.00028 -0.00438 0.00388
C9 1 -0.093990 0.126655 0.019375 11.00000 0.01699 0.01917 =
0.02018 0.00016 -0.00424 0.00140
C6 1 0.185676 0.218532 0.135645 11.00000 0.02172 0.03229 =
0.02283 -0.00473 -0.00699 0.00396
AFIX 43
H6 2 0.228114 0.258951 0.129113 11.00000 -1.20000
AFIX 0
C13 1 -0.089167 0.282879 -0.064715 11.00000 0.02249 0.01672 =
0.01807 -0.00147 -0.00559 0.00434
C17 1 -0.046510 0.357464 -0.096423 11.00000 0.02245 0.02487 =
0.02209 0.00075 -0.00458 0.00265
AFIX 43
H17 2 -0.000468 0.371620 -0.085676 11.00000 -1.20000
AFIX 0
N2 4 0.178111 0.169675 0.182762 11.00000 0.03536 0.02499 =
0.02479 0.00517 -0.01563 -0.00512
C16 1 -0.072431 0.410869 -0.144077 11.00000 0.03253 0.03058 =
0.02063 0.00115 -0.00074 0.00658
AFIX 43
H16 2 -0.042834 0.460188 -0.164697 11.00000 -1.20000
AFIX 0
C5 1 0.134607 0.212643 0.096343 11.00000 0.02359 0.03321 =
0.01723 -0.00209 -0.00452 0.00558
AFIX 43
H5 2 0.143281 0.247082 0.064377 11.00000 -1.20000
AFIX 0
C4 1 0.069946 0.155153 0.104399 11.00000 0.02577 0.01594 =
0.01984 0.00021 -0.00898 -0.00044
C15 1 -0.179240 0.324323 -0.131092 11.00000 0.02560 0.02943 =
0.02963 -0.00021 -0.01244 0.00245
AFIX 43
H15 2 -0.225169 0.313546 -0.142686 11.00000 -1.20000
AFIX 0
C14 1 -0.157832 0.266711 -0.083336 11.00000 0.02095 0.02612 =
0.02530 0.00222 -0.00704 -0.00024
AFIX 43
H14 2 -0.188683 0.217599 -0.063682 11.00000 -1.20000
AFIX 0
C11 1 -0.182847 0.002914 0.056180 11.00000 0.02790 0.09213 =
0.04554 0.02994 -0.00601 -0.01395
AFIX 23
H11A 2 -0.196863 0.099206 0.075474 11.00000 -1.20000
H11B 2 -0.222672 -0.067860 0.047261 11.00000 -1.20000
AFIX 0
C3 1 0.062546 0.096820 0.152590 11.00000 0.04674 0.06384 =
0.02743 0.01986 -0.01862 -0.03476
AFIX 43
H3 2 0.021129 0.052451 0.160051 11.00000 -1.20000
AFIX 0
C2 1 0.117562 0.105473 0.189426 11.00000 0.05685 0.06908 =
0.02670 0.02371 -0.02328 -0.03773
AFIX 43
H2 2 0.111577 0.063154 0.221138 11.00000 -1.20000
AFIX 0
H1 2 0.176469 0.508030 0.220783 11.00000 0.06334
PART 1
C18A 1 0.207797 0.609679 0.279684 21.00000 0.14594 0.06149 =
0.04460 -0.02320 -0.05544 0.04802
AFIX 137
H18D 2 0.191717 0.713102 0.263063 10.50000 -1.50000
H18E 2 0.256266 0.616140 0.287923 10.50000 -1.50000
H18F 2 0.186339 0.595527 0.309940 10.50000 -1.50000
AFIX 0
HKLF 4
REM red1 in I2/a
REM wR2 = 0.0968, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0387 for 3887 Fo > 4sig(Fo) and 0.0497 for all 4700 data
REM 257 parameters refined using 0 restraints
END
WGHT 0.0392 8.7659
REM Highest difference peak 1.267, deepest hole -0.692, 1-sigma level 0.072
Q1 1 -0.1680 -0.0991 0.0408 11.00000 0.05 1.27
Q2 1 -0.1531 -0.0124 0.1031 11.00000 0.05 0.67
Q3 1 0.1196 0.0145 0.3978 11.00000 0.05 0.50
Q4 1 0.1275 0.0256 0.3732 11.00000 0.05 0.46
Q5 1 0.1275 -0.0500 0.4098 11.00000 0.05 0.40
;
_shelx_res_checksum 13943
_shelx_hkl_file
;
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0 0 6 3956.77 316.287 2
0 0 6 4013.62 385.356 8
0 0 -6 4831.37 344.200 5
0 0 8 412755. 8097.24 5
0 0 8 442236. 7976.18 3
0 0 -8 438895. 8196.62 5
0 0 -8 417906. 7960.15 3
0 0 8 412730. 8169.85 2
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0 0 12 43082.4 1570.28 5
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0 0 14 44.7784 156.612 2
0 0 14 103.144 119.412 3
0 0 16 189023. 4746.53 2
0 0 16 180673. 4552.96 5
0 0 16 181873. 4302.75 3
0 0 18 15244.7 1043.06 5
0 0 18 14845.9 923.964 3
0 0 18 14715.9 1089.72 2
0 0 20 3812.02 597.348 2
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0 0 20 3703.93 548.035 5
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0 0 30 222.911 369.576 2
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0 -1 3 152736. 3095.82 4
0 1 -3 150930. 2979.70 2
0 1 3 140987. 3052.89 3
0 1 -3 148245. 3086.05 4
0 -1 3 146793. 3129.24 7
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0 1 -5 24166.5 871.481 2
0 -1 -5 23969.9 902.312 3
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0 -1 -5 23120.7 736.812 2
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0 -1 5 22923.3 844.127 2
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0 1 5 20931.2 846.385 3
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0 -2 0 171.694 54.5039 2
0 2 0 83.5066 82.9159 7
0 -2 0 123.023 86.4656 3
0 2 0-126.395 104.136 3
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0 -2 0 196.590 80.1043 5
0 -2 0 510.586 164.637 7
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0 2 -2 17438.0 845.782 7
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0 2 -2 18047.9 653.542 2
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0 -2 2 18937.2 873.744 4
0 -2 2 17343.5 697.564 3
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0 2 4 128756. 3150.63 7
0 2 -4 133389. 3173.82 4
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18 4 -4 1.8627 -0.0569
18 4 -2 0.7647 0.0604
18 4 0 0.9342 0.0236
18 4 2 -0.4039 -0.0644
18 4 4 -0.3954 0.0363
18 4 6 -0.8138 -0.0392
18 4 8 -1.8177 -0.0515
18 4 10 -0.3735 0.3223
18 4 12 -0.2807 0.1184
18 4 14 -0.6765 0.1655
18 4 16 2.2307 0.1650
18 5 -19 -0.1588 0.1616
18 5 -17 -0.4434 -0.1574
18 5 -15 -0.2743 0.2845
18 5 -13 -0.1162 -0.2782
18 5 -11 -0.9719 0.1528
18 5 -9 0.3197 -0.2392
18 5 -7 -0.6478 0.0825
18 5 -5 -1.5089 0.0552
18 5 -3 -0.0184 0.0207
18 5 -1 -1.6063 0.0754
18 5 1 0.6931 0.0503
18 5 3 0.5835 0.0013
18 5 5 0.9792 0.1358
18 5 7 0.9070 0.1153
18 5 9 -0.5646 -0.2615
18 5 11 0.8627 -0.1098
18 5 13 -2.7424 -0.2814
18 5 15 0.4754 -0.3698
18 6 -16 0.6130 0.0244
18 6 -14 -0.4583 0.4178
18 6 -12 0.2750 0.3622
18 6 -10 -1.7208 0.3777
18 6 -8 -0.8088 0.2671
18 6 -6 0.7177 0.0683
18 6 -4 -0.9896 0.1198
18 6 -2 3.5671 -0.1279
18 6 0 -1.3363 0.1342
18 6 2 1.7102 0.0817
18 6 4 -1.0437 -0.1028
18 6 6 -1.1082 0.0250
18 6 8 0.8092 -0.0139
18 6 10 -0.8733 0.0840
18 7 -7 -0.1160 -0.3960
18 7 -5 1.3023 -0.0817
18 7 -3 -2.4775 -0.0606
18 7 -1 -0.1304 -0.0019
18 7 1 -2.8708 -0.3197
18 7 3 0.9554 0.1350
19 1 -24 0.0092 0.1133
19 1 -22 1.3509 0.0715
19 1 -20 -2.1652 0.1961
19 1 -18 2.0001 -0.1279
19 1 -16 -3.1871 0.0283
19 1 -14 2.1327 -0.0925
19 1 -12 -2.7944 -0.0906
19 1 -10 2.9657 0.0309
19 1 -8 -2.2844 -0.0965
19 1 -6 3.0806 -0.0761
19 1 -4 -1.4684 0.0330
19 1 -2 1.9835 -0.0621
19 1 0 -2.7842 0.1277
19 1 2 0.2808 0.0243
19 1 4 -4.1638 -0.1140
19 1 6 -1.5435 -0.0706
19 1 8 -4.0960 0.0144
19 1 10 -0.8850 0.0250
19 1 12 -3.9183 0.0989
19 1 14 2.0839 0.0007
19 1 16 -2.3630 -0.2288
19 1 18 1.9340 -0.1771
19 1 20 0.3393 -0.1530
19 2 -23 0.5022 -0.0732
19 2 -21 -0.0849 -0.0970
19 2 -19 0.7560 -0.2413
19 2 -17 1.9095 0.2234
19 2 -15 1.0952 -0.0346
19 2 -13 0.6935 0.1152
19 2 -11 0.0242 0.1419
19 2 -9 0.0528 -0.0156
19 2 -7 -1.6399 0.0968
19 2 -5 -0.1474 0.0459
19 2 -3 -0.5260 -0.0168
19 2 -1 0.4081 -0.0892
19 2 1 1.7234 0.0289
19 2 3 3.2362 -0.1094
19 2 5 2.0602 0.1936
19 2 7 5.5715 -0.0022
19 2 9 2.0096 -0.0003
19 2 11 4.9501 -0.1107
19 2 13 1.4657 -0.1241
19 2 15 1.4806 -0.0173
19 2 17 1.1811 0.1607
19 2 19 -0.7388 0.0375
19 3 -22 0.4895 -0.0833
19 3 -20 -1.0826 0.1034
19 3 -18 -1.3205 0.0958
19 3 -16 -2.2538 -0.4050
19 3 -14 -0.9920 0.0082
19 3 -12 -2.2421 -0.2448
19 3 -10 0.3218 0.0377
19 3 -8 -0.6784 0.0732
19 3 -6 -0.1545 -0.0124
19 3 -4 0.2218 0.1104
19 3 -2 -0.4897 0.0653
19 3 0 -1.7024 0.0106
19 3 2 -1.1012 0.0676
19 3 4 -2.3672 -0.0540
19 3 6 -2.6950 -0.0705
19 3 8 -2.3294 -0.0328
19 3 10 -2.8340 0.1709
19 3 12 -2.9088 0.1991
19 3 14 -1.3439 0.0790
19 3 16 -1.3205 0.1456
19 3 18 -1.1224 -0.2597
19 4 -21 -0.4894 -0.3729
19 4 -19 0.2425 0.3107
19 4 -17 1.2681 -0.2637
19 4 -15 1.0123 0.5031
19 4 -13 2.4271 -0.0761
19 4 -11 1.3083 0.0373
19 4 -9 2.3921 -0.0088
19 4 -7 1.5717 -0.1787
19 4 -5 0.6109 0.0320
19 4 -3 2.0465 -0.0843
19 4 -1 -0.4315 0.0719
19 4 1 2.1028 -0.1401
19 4 3 0.4131 0.1025
19 4 5 1.4927 0.0413
19 4 7 0.6930 0.0319
19 4 9 1.5961 -0.0030
19 4 11 0.7421 -0.0771
19 4 13 0.3402 -0.3581
19 4 15 1.7200 0.0932
19 5 -18 0.2793 0.2710
19 5 -16 -0.3630 -0.4075
19 5 -14 -0.9854 0.4977
19 5 -12 -1.1275 -0.3276
19 5 -10 -3.2849 0.3200
19 5 -8 -0.8895 0.0222
19 5 -6 -3.3986 -0.0699
19 5 -4 0.3403 0.2009
19 5 -2 -2.1861 -0.2973
19 5 0 1.1229 0.3694
19 5 2 -0.8046 -0.0950
19 5 4 -0.2190 0.0540
19 5 6 0.6035 0.1105
19 5 8 -1.0933 -0.2040
19 5 10 0.3735 -0.0051
19 5 12 -0.3202 0.1561
19 6 -13 2.2170 0.0003
19 6 -11 0.1151 -0.1695
19 6 -9 1.7995 -0.1198
19 6 -7 1.8248 -0.0276
19 6 -5 0.5835 -0.0653
19 6 -3 1.0666 0.0099
19 6 -1 -0.2772 -0.1100
19 6 1 -0.8990 -0.0789
19 6 3 -0.2702 -0.0988
19 6 5 -2.1448 -0.2163
19 6 7 1.4456 0.1655
20 0 -24 1.5243 0.3264
20 0 -22 -2.1224 -0.0639
20 0 -20 -0.3493 0.3686
20 0 -18 -0.8099 0.0292
20 0 -16 -1.7104 0.2379
20 0 -14 -0.4850 0.0472
20 0 -12 0.1391 0.0993
20 0 -10 -0.2624 -0.0739
20 0 -8 0.4934 -0.0030
20 0 -6 0.2374 -0.0759
20 0 -4 0.1666 -0.0421
20 0 -2 -1.8662 -0.0504
20 0 0 -1.5011 0.0088
20 0 2 -3.2137 -0.0059
20 0 4 -4.7298 0.0253
20 0 6 -2.1877 -0.0548
20 0 8 -5.6228 0.0145
20 0 10 -2.1743 -0.1803
20 0 12 -2.5841 0.0855
20 0 14 -2.0317 0.1070
20 0 16 1.5473 0.2150
20 0 18 -1.3715 0.1389
20 1 -23 1.5888 -0.0363
20 1 -21 -0.9759 0.2235
20 1 -19 1.6836 0.0026
20 1 -17 0.6194 -0.4124
20 1 -15 0.7197 -0.0689
20 1 -13 0.1716 -0.2854
20 1 -11 -0.3956 0.0189
20 1 -9 -0.2638 0.0929
20 1 -7 -1.0145 0.0089
20 1 -5 0.6965 0.1082
20 1 -3 1.0305 -0.0151
20 1 -1 1.5278 -0.0568
20 1 1 4.0321 -0.0379
20 1 3 2.5730 -0.0839
20 1 5 3.2833 -0.0347
20 1 7 3.4795 0.1015
20 1 9 1.8883 0.0945
20 1 11 2.5773 -0.0102
20 1 13 1.4853 -0.1170
20 1 15 0.7996 -0.5116
20 1 17 0.0227 -0.3172
20 2 -22 0.6658 -0.5273
20 2 -20 -0.3995 -0.1344
20 2 -18 -0.7270 -0.3027
20 2 -16 0.1682 0.1598
20 2 -14 -1.6058 -0.1427
20 2 -12 1.3442 0.0251
20 2 -10 -1.2718 -0.1110
20 2 -8 2.2187 -0.0914
20 2 -6 -2.7631 -0.0065
20 2 -4 0.8439 0.0022
20 2 -2 -4.1787 0.0387
20 2 0 -2.4503 -0.0085
20 2 2 -3.1327 0.1191
20 2 4 -2.3549 0.0501
20 2 6 -1.9154 0.0222
20 2 8 0.8873 -0.0583
20 2 10 -1.9232 0.0832
20 2 12 1.2435 -0.0816
20 2 14 -1.2662 0.5207
20 2 16 -0.6556 0.2386
20 3 -21 0.4319 0.3110
20 3 -19 -0.2262 0.0948
20 3 -17 0.4131 0.0819
20 3 -15 0.7276 0.0821
20 3 -13 1.5558 0.0436
20 3 -11 -0.2538 0.0323
20 3 -9 2.9594 0.1170
20 3 -7 -1.5267 -0.0820
20 3 -5 5.1490 0.0621
20 3 -3 -1.9261 -0.0420
20 3 -1 7.3022 0.1088
20 3 1 -1.7633 -0.0717
20 3 3 5.2448 0.0552
20 3 5 -1.0657 -0.1208
20 3 7 0.0258 -0.0674
20 3 9 -0.5064 0.1443
20 3 11 -2.3838 -0.0546
20 3 13 0.3072 0.0145
20 3 15 -0.7333 -0.1022
20 4 -18 -0.9642 0.1455
20 4 -16 0.6014 0.2081
20 4 -14 -1.5026 0.0710
20 4 -12 -0.8696 0.1449
20 4 -10 -1.8209 -0.1217
20 4 -8 -1.0497 0.1348
20 4 -6 -1.8738 -0.0863
20 4 -4 -1.6032 0.0808
20 4 -2 -1.4012 -0.1041
20 4 0 -1.4244 0.1811
20 4 2 -0.7923 -0.1942
20 4 4 -0.7115 0.3691
20 4 6 0.6330 0.0182
20 4 8 -0.2198 -0.0185
20 4 10 1.0506 -0.0647
20 4 12 0.7495 -0.2536
20 5 -15 -0.4626 0.1131
20 5 -13 0.9397 -0.2379
20 5 -11 -0.5106 0.3288
20 5 -9 0.6803 -0.0916
20 5 -7 0.6866 0.1744
20 5 -5 0.5648 -0.0586
20 5 -3 1.1036 -0.1359
20 5 -1 0.7748 -0.0217
20 5 1 -0.8560 -0.1299
20 5 3 0.3943 -0.2414
20 5 5 -1.5040 -0.2538
20 5 7 0.7630 -0.0464
20 5 9 -1.2847 -0.1800
20 6 -10 0.4414 -0.3956
20 6 -8 0.0613 -0.1045
20 6 -6 1.3914 -0.2913
20 6 -4 -3.0237 0.3332
20 6 -2 1.6360 -0.2234
20 6 0 -2.3353 0.2365
20 6 2 1.5971 0.0700
20 6 4 0.8625 0.0750
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21 1 -20 -1.1423 0.0094
21 1 -18 2.8312 -0.3647
21 1 -16 -1.4647 -0.0072
21 1 -14 2.7524 -0.1418
21 1 -12 -2.4337 -0.1637
21 1 -10 1.9933 0.0431
21 1 -8 -2.3852 -0.0210
21 1 -6 0.5432 0.1011
21 1 -4 -1.3983 0.1285
21 1 -2 1.5274 -0.0382
21 1 0 -1.0788 -0.0759
21 1 2 3.5770 0.1115
21 1 4 -0.1614 -0.0435
21 1 6 3.1328 0.1584
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21 1 10 2.6758 -0.1453
21 1 12 -0.9825 -0.1659
21 1 14 2.3988 0.0208
21 1 16 -2.4059 0.1025
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21 2 -17 -1.2216 0.2896
21 2 -15 -1.0072 -0.0004
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21 2 -11 0.5679 0.0108
21 2 -9 1.5965 -0.0367
21 2 -7 1.1032 -0.1372
21 2 -5 0.8296 -0.0869
21 2 -3 0.9520 -0.0101
21 2 -1 -1.5467 -0.0358
21 2 1 -1.5273 0.1665
21 2 3 -1.2787 -0.1438
21 2 5 -3.7444 0.0235
21 2 7 -0.5288 -0.1624
21 2 9 -3.8907 0.1380
21 2 11 -0.9857 0.1223
21 2 13 -1.7131 0.2198
21 2 15 -0.9929 0.0567
21 3 -20 1.0153 -0.2878
21 3 -18 1.8404 0.5940
21 3 -16 1.0388 -0.3050
21 3 -14 1.9664 0.5062
21 3 -12 -0.9273 -0.1142
21 3 -10 -0.1506 0.0072
21 3 -8 -1.1621 0.0958
21 3 -6 -1.2660 -0.2199
21 3 -4 -0.6064 0.1411
21 3 -2 1.1905 -0.1408
21 3 0 0.1269 -0.0062
21 3 2 2.4121 -0.0348
21 3 4 1.3872 0.0885
21 3 6 1.2319 0.1389
21 3 8 1.8522 -0.0896
21 3 10 1.8370 -0.0440
21 3 12 0.8955 -0.2827
21 4 -17 -0.7769 -0.6687
21 4 -15 -1.2896 0.1019
21 4 -13 -0.4581 -0.2850
21 4 -11 -0.8368 0.0338
21 4 -9 -0.4057 0.2000
21 4 -7 0.6509 0.0224
21 4 -5 -0.8395 0.2003
21 4 -3 0.7642 -0.1180
21 4 -1 -1.0444 0.2414
21 4 1 -0.8182 -0.2351
21 4 3 -0.6168 0.1368
21 4 5 -1.0826 -0.2050
21 4 7 -0.7542 -0.0542
21 4 9 -0.4108 -0.0247
21 4 11 -0.5367 0.2771
21 5 -12 1.6860 -0.2629
21 5 -10 -0.3622 -0.0278
21 5 -8 1.8993 0.0030
21 5 -6 -0.7498 -0.2839
21 5 -4 1.2009 0.3201
21 5 -2 -1.4665 -0.4347
21 5 0 0.9489 0.3084
21 5 2 -0.8138 -0.2802
21 5 4 0.3024 -0.0274
21 5 6 0.4187 0.1808
22 0 -20 0.7642 -0.1477
22 0 -18 1.8627 -0.5286
22 0 -16 1.6730 -0.2632
22 0 -14 0.8124 -0.3850
22 0 -12 2.5997 -0.1460
22 0 -10 0.3569 -0.0881
22 0 -8 1.4780 -0.0729
22 0 -6 0.4883 0.1266
22 0 -4 1.5238 -0.1317
22 0 -2 1.1842 0.1396
22 0 0 2.1975 -0.1694
22 0 2 3.5240 0.1174
22 0 4 0.9704 -0.1042
22 0 6 3.9706 0.0875
22 0 8 0.8735 0.2097
22 0 10 1.9322 0.0073
22 0 12 1.7617 0.1187
22 0 14 -0.9244 -0.1647
22 1 -19 -0.9072 0.9142
22 1 -17 -1.1143 0.1813
22 1 -15 -1.0892 0.9504
22 1 -13 -1.0570 0.0760
22 1 -11 -0.5976 0.2589
22 1 -9 0.0086 0.0259
22 1 -7 -1.1761 -0.1634
22 1 -5 -0.5204 0.0729
22 1 -3 -1.3865 -0.0227
22 1 -1 -3.4798 0.0340
22 1 1 -1.7225 0.0637
22 1 3 -3.2431 0.0738
22 1 5 -2.3521 -0.1394
22 1 7 -0.7096 -0.0564
22 1 9 -2.0694 -0.2349
22 1 11 -0.4697 -0.0729
22 1 13 -0.7504 0.2626
22 2 -18 0.0320 -0.4081
22 2 -16 1.5258 0.0457
22 2 -14 -0.4818 -0.2960
22 2 -12 1.2517 0.1770
22 2 -10 -1.7566 -0.0222
22 2 -8 2.0737 0.1758
22 2 -6 -1.4084 -0.0610
22 2 -4 3.3830 0.1134
22 2 -2 2.2489 -0.0779
22 2 0 2.7811 0.0922
22 2 2 3.8984 -0.0916
22 2 4 1.2212 0.1089
22 2 6 0.6928 -0.0355
22 2 8 0.6414 0.0918
22 2 10 -1.4782 0.1988
22 2 12 0.6620 -0.2874
22 3 -17 -1.2053 -0.0246
22 3 -15 -0.5254 -0.1433
22 3 -13 -0.1748 -0.0145
22 3 -11 -1.9907 -0.2531
22 3 -9 0.9619 0.0559
22 3 -7 -3.0216 -0.1316
22 3 -5 0.8930 0.0603
22 3 -3 -5.3807 -0.1373
22 3 -1 0.8451 -0.0117
22 3 1 -5.7735 -0.2306
22 3 3 0.3654 0.1006
22 3 5 -1.5706 -0.0461
22 3 7 -0.0963 -0.0186
22 3 9 2.5569 0.0211
22 3 11 -0.2774 -0.1488
22 4 -14 0.3862 -0.2186
22 4 -12 1.3342 0.2582
22 4 -10 1.0068 -0.2055
22 4 -8 1.2859 0.2971
22 4 -6 1.6915 -0.1833
22 4 -4 0.9240 0.2375
22 4 -2 1.7536 -0.1666
22 4 0 1.0755 0.4307
22 4 2 0.9628 -0.3960
22 4 4 0.6716 0.2286
22 4 6 0.4822 -0.3218
22 4 8 -0.5522 0.0414
22 5 -7 -0.6011 0.0778
22 5 -5 -0.5631 -0.0292
22 5 -3 -1.3729 -0.0275
22 5 -1 0.8956 0.0858
22 5 1 -1.1667 0.0911
23 1 -18 0.7543 0.1871
23 1 -16 -1.8081 0.4304
23 1 -14 1.6254 0.3013
23 1 -12 -1.7062 0.1545
23 1 -10 1.4867 0.0970
23 1 -8 -0.3347 -0.0242
23 1 -6 0.3333 -0.2347
23 1 -4 -0.6182 0.0468
23 1 -2 0.6054 -0.0164
23 1 0 -2.7093 0.0682
23 1 2 0.8203 0.1908
23 1 4 -1.8112 -0.1497
23 1 6 -0.0987 0.0280
23 1 8 -0.2664 0.0100
23 1 10 0.1991 0.1698
23 2 -17 0.5263 -0.2185
23 2 -15 0.5887 -0.2991
23 2 -13 -0.8221 -0.0739
23 2 -11 -1.0280 -0.1122
23 2 -9 -1.4591 0.2400
23 2 -7 -0.6032 0.0968
23 2 -5 -1.6482 0.2108
23 2 -3 1.6192 0.0476
23 2 -1 0.3137 -0.1225
23 2 1 1.2012 -0.0842
23 2 3 1.9677 -0.0717
23 2 5 -0.8198 0.0989
23 2 7 1.6877 0.0340
23 2 9 -0.7545 -0.0015
23 3 -14 1.3521 0.2783
23 3 -12 0.6736 -0.1735
23 3 -10 1.9340 -0.1355
23 3 -8 2.1555 0.1983
23 3 -6 1.4298 -0.3968
23 3 -4 -0.0336 0.2560
23 3 -2 0.5400 -0.2200
23 3 0 -1.8100 0.2318
23 3 2 -0.5072 -0.1009
23 3 4 -0.0240 -0.0445
23 3 6 -0.6136 -0.0611
23 4 -9 -1.8460 -0.0870
23 4 -7 -0.6518 -0.1214
23 4 -5 -1.3809 0.0311
23 4 -3 -0.4868 -0.1216
23 4 -1 0.5486 0.2200
23 4 1 -0.6135 -0.1881
23 4 3 1.0075 0.2799
24 0 -14 -3.1754 0.3671
24 0 -12 -0.5412 0.2030
24 0 -10 -2.9279 0.2774
24 0 -8 -0.8868 -0.1411
24 0 -6 -1.4291 0.3294
24 0 -4 -0.7908 -0.2418
24 0 -2 -0.9281 0.4029
24 0 0 -2.4640 -0.2528
24 0 2 -0.4162 0.3754
24 0 4 -2.8929 -0.2305
24 0 6 -0.4361 0.0148
24 0 8 -1.3511 -0.1480
24 1 -15 1.3203 -0.1682
24 1 -13 0.7164 -0.6271
24 1 -11 0.9232 -0.0354
24 1 -9 1.3380 0.0593
24 1 -7 0.0681 -0.0507
24 1 -5 1.1420 0.0608
24 1 -3 1.6419 -0.0128
24 1 -1 1.0738 -0.0874
24 1 1 2.4538 -0.0559
24 1 3 1.8806 0.0905
24 1 5 0.4185 -0.0325
24 1 7 1.9080 0.3486
24 2 -12 0.9206 0.2103
24 2 -10 -0.9476 -0.3387
24 2 -8 1.6588 0.1326
24 2 -6 -1.6046 -0.3016
24 2 -4 -0.7599 0.2000
24 2 -2 -1.2700 -0.3390
24 2 0 -3.4581 0.1914
24 2 2 -0.4255 -0.3763
24 2 4 -2.1150 0.1965
24 2 6 0.0068 -0.3147
24 3 -9 0.7757 0.0866
24 3 -7 -0.3956 0.0306
24 3 -5 1.6466 -0.0016
24 3 -3 -0.2442 0.1704
24 3 -1 3.0345 0.2113
24 3 1 0.0823 0.1507
24 3 3 1.5090 0.1874
25 1 -10 0.4890 -0.1364
25 1 -8 0.7236 0.3363
25 1 -6 0.3740 -0.1749
25 1 -4 0.4041 0.2638
25 1 -2 1.9977 -0.2695
25 1 0 -0.3064 -0.1586
25 1 2 1.2514 -0.0708
25 2 -7 0.8865 -0.3043
25 2 -5 -1.7253 -0.1447
25 2 -3 -0.2593 0.0319
25 2 -1 -1.6326 0.1674
0 0 0 0.0 0.0
;
_shelx_fab_checksum 85588
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
C12 C -0.13352(16) -0.0948(5) 0.08727(13) 0.0493(9) Uani 1 1 d . . . . .
H12A H -0.153073 -0.126388 0.117697 0.059 Uiso 1 1 calc R U . . .
H12B H -0.124780 -0.199688 0.069692 0.059 Uiso 1 1 calc R U . . .
C18B C 0.1648(10) 0.5674(17) 0.2888(3) 0.057(4) Uani 0.57(4) 1 d . . P A 2
H18A H 0.120121 0.524404 0.292727 0.085 Uiso 0.5 1 calc R U P A 2
H18B H 0.161853 0.686818 0.280495 0.085 Uiso 0.5 1 calc R U P A 2
H18C H 0.193856 0.552252 0.319620 0.085 Uiso 0.5 1 calc R U P A 2
Fe1 Fe 0.250000 0.250000 0.250000 0.02378(13) Uani 1 2 d S . P A .
Se1 Se 0.11883(2) -0.07141(4) 0.37362(2) 0.04525(12) Uani 1 1 d . . . . .
S1 S 0.01904(3) 0.27559(7) 0.01050(2) 0.01895(13) Uani 1 1 d . . . . .
O3 O -0.15903(9) 0.0661(2) 0.01094(7) 0.0263(4) Uani 1 1 d . . . . .
O2 O -0.07035(9) -0.0119(2) 0.10118(6) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.15981(14) 0.0506(3) 0.32882(10) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.19245(11) 0.4753(3) 0.24898(7) 0.0332(5) Uani 1 1 d . . . . .
C8 C -0.05045(12) 0.0888(3) 0.06409(9) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.13809(12) 0.3947(3) -0.16176(8) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.18716(12) 0.1291(3) 0.30032(8) 0.0311(5) Uani 1 1 d . . . . .
C10 C -0.06349(12) 0.2252(3) -0.01417(8) 0.0180(5) Uani 1 1 d . . . . .
C7 C 0.01292(12) 0.1608(3) 0.06525(8) 0.0192(5) Uani 1 1 d . . . . .
C9 C -0.09399(12) 0.1267(3) 0.01937(9) 0.0192(5) Uani 1 1 d . . . . .
C6 C 0.18568(13) 0.2185(3) 0.13565(9) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.228114 0.258951 0.129113 0.032 Uiso 1 1 calc R U . . .
C13 C -0.08917(12) 0.2829(3) -0.06471(9) 0.0197(5) Uani 1 1 d . . . . .
C17 C -0.04651(13) 0.3575(3) -0.09642(9) 0.0237(5) Uani 1 1 d . . . . .
H17 H -0.000468 0.371620 -0.085676 0.028 Uiso 1 1 calc R U . . .
N2 N 0.17811(12) 0.1697(3) 0.18276(8) 0.0298(5) Uani 1 1 d . . . . .
C16 C -0.07243(14) 0.4109(3) -0.14408(10) 0.0282(6) Uani 1 1 d . . . . .
H16 H -0.042834 0.460188 -0.164697 0.034 Uiso 1 1 calc R U . . .
C5 C 0.13461(13) 0.2126(3) 0.09634(9) 0.0252(5) Uani 1 1 d . . . . .
H5 H 0.143281 0.247082 0.064377 0.030 Uiso 1 1 calc R U . . .
C4 C 0.06995(13) 0.1552(3) 0.10440(9) 0.0214(5) Uani 1 1 d . . . . .
C15 C -0.17924(14) 0.3243(3) -0.13109(10) 0.0294(6) Uani 1 1 d . . . . .
H15 H -0.225169 0.313546 -0.142686 0.035 Uiso 1 1 calc R U . . .
C14 C -0.15783(13) 0.2667(3) -0.08334(9) 0.0248(5) Uani 1 1 d . . . . .
H14 H -0.188683 0.217599 -0.063682 0.030 Uiso 1 1 calc R U . . .
C11 C -0.18285(16) 0.0029(6) 0.05618(13) 0.0559(10) Uani 1 1 d . . . . .
H11A H -0.196863 0.099206 0.075474 0.067 Uiso 1 1 calc R U . . .
H11B H -0.222672 -0.067860 0.047261 0.067 Uiso 1 1 calc R U . . .
C3 C 0.06255(18) 0.0968(4) 0.15259(11) 0.0477(9) Uani 1 1 d . . . . .
H3 H 0.021129 0.052451 0.160051 0.057 Uiso 1 1 calc R U . . .
C2 C 0.11756(18) 0.1055(5) 0.18943(12) 0.0529(10) Uani 1 1 d . . . . .
H2 H 0.111577 0.063154 0.221138 0.064 Uiso 1 1 calc R U . . .
H1 H 0.176(2) 0.508(5) 0.2208(15) 0.063(12) Uiso 1 1 d . . . . .
C18A C 0.208(2) 0.610(2) 0.2797(9) 0.089(13) Uani 0.43(4) 1 d . . P A 1
H18D H 0.191717 0.713102 0.263063 0.133 Uiso 0.5 1 calc R U P A 1
H18E H 0.256266 0.616140 0.287923 0.133 Uiso 0.5 1 calc R U P A 1
H18F H 0.186339 0.595527 0.309940 0.133 Uiso 0.5 1 calc R U P A 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
C12 0.0316(17) 0.070(2) 0.0435(18) 0.0283(17) -0.0087(14) -0.0196(16)
C18B 0.089(9) 0.059(6) 0.020(3) -0.004(3) -0.003(4) 0.036(6)
Fe1 0.0260(3) 0.0225(3) 0.0197(3) 0.00440(19) -0.0119(2) -0.0037(2)
Se1 0.0520(2) 0.03813(19) 0.0507(2) 0.00937(14) 0.02864(16) 0.00944(14)
S1 0.0189(3) 0.0193(3) 0.0169(3) 0.0018(2) -0.0062(2) -0.0007(2)
O3 0.0179(9) 0.0349(10) 0.0247(9) 0.0075(8) -0.0037(7) -0.0023(7)
O2 0.0236(9) 0.0298(9) 0.0201(9) 0.0068(7) -0.0030(7) -0.0014(7)
C1 0.0291(14) 0.0255(13) 0.0239(13) -0.0029(10) -0.0033(11) 0.0037(11)
O1 0.0450(13) 0.0305(10) 0.0204(9) 0.0022(8) -0.0126(9) 0.0065(9)
C8 0.0198(12) 0.0180(11) 0.0174(11) 0.0000(9) -0.0015(9) 0.0041(9)
N3 0.0364(13) 0.0267(11) 0.0188(10) -0.0005(9) -0.0094(9) 0.0064(10)
N1 0.0315(13) 0.0346(12) 0.0240(11) 0.0027(10) -0.0111(10) -0.0071(10)
C10 0.0163(11) 0.0177(11) 0.0185(11) -0.0025(9) -0.0055(9) 0.0027(9)
C7 0.0230(12) 0.0169(11) 0.0164(11) -0.0003(9) -0.0044(9) 0.0039(9)
C9 0.0170(12) 0.0192(11) 0.0202(11) 0.0002(9) -0.0042(9) 0.0014(9)
C6 0.0217(13) 0.0323(14) 0.0228(12) -0.0047(10) -0.0070(10) 0.0040(11)
C13 0.0225(12) 0.0167(11) 0.0181(11) -0.0015(9) -0.0056(9) 0.0043(9)
C17 0.0225(13) 0.0249(12) 0.0221(12) 0.0008(10) -0.0046(10) 0.0027(10)
N2 0.0354(13) 0.0250(11) 0.0248(11) 0.0052(9) -0.0156(10) -0.0051(10)
C16 0.0325(15) 0.0306(14) 0.0206(12) 0.0012(10) -0.0007(11) 0.0066(11)
C5 0.0236(13) 0.0332(14) 0.0172(11) -0.0021(10) -0.0045(10) 0.0056(11)
C4 0.0258(13) 0.0159(11) 0.0198(12) 0.0002(9) -0.0090(10) -0.0004(9)
C15 0.0256(14) 0.0294(14) 0.0296(14) -0.0002(11) -0.0124(11) 0.0025(11)
C14 0.0210(13) 0.0261(13) 0.0253(13) 0.0022(10) -0.0070(10) -0.0002(10)
C11 0.0279(17) 0.092(3) 0.046(2) 0.030(2) -0.0060(14) -0.0139(18)
C3 0.0467(19) 0.064(2) 0.0274(15) 0.0199(14) -0.0186(14) -0.0348(17)
C2 0.057(2) 0.069(2) 0.0267(15) 0.0237(15) -0.0233(15) -0.0377(18)
C18A 0.15(3) 0.061(8) 0.045(9) -0.023(7) -0.055(14) 0.048(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
H12A C12 H12B 107.4 . . ?
O2 C12 H12A 108.4 . . ?
O2 C12 H12B 108.4 . . ?
O2 C12 C11 115.6(3) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O1 C18B H18A 109.5 . . ?
O1 C18B H18B 109.5 . . ?
O1 C18B H18C 109.5 . . ?
O1 Fe1 O1 180.0 7 . ?
O1 Fe1 N1 91.62(9) . . ?
O1 Fe1 N1 88.38(9) . 7 ?
O1 Fe1 N1 88.37(9) 7 . ?
O1 Fe1 N1 91.62(9) 7 7 ?
O1 Fe1 N2 85.99(8) 7 7 ?
O1 Fe1 N2 94.01(8) 7 . ?
O1 Fe1 N2 94.01(8) . 7 ?
O1 Fe1 N2 85.99(8) . . ?
N1 Fe1 N1 180.0 . 7 ?
N1 Fe1 N2 88.81(8) 7 . ?
N1 Fe1 N2 91.18(8) 7 7 ?
N1 Fe1 N2 88.82(8) . 7 ?
N1 Fe1 N2 91.19(8) . . ?
N2 Fe1 N2 180.0 7 . ?
C7 S1 C10 93.14(11) . . ?
C9 O3 C11 111.7(2) . . ?
C8 O2 C12 112.93(19) . . ?
N1 C1 Se1 179.0(3) . . ?
C18B O1 Fe1 131.2(4) . . ?
C18B O1 H1 112(3) . . ?
Fe1 O1 H1 115(3) . . ?
C18A O1 Fe1 124.2(9) . . ?
C18A O1 H1 111(3) . . ?
O2 C8 C7 124.0(2) . . ?
O2 C8 C9 122.5(2) . . ?
C7 C8 C9 113.6(2) . . ?
C15 N3 C16 117.0(2) . . ?
C1 N1 Fe1 171.7(2) . . ?
C9 C10 S1 109.88(17) . . ?
C9 C10 C13 130.2(2) . . ?
C13 C10 S1 119.89(18) . . ?
C8 C7 S1 109.97(17) . . ?
C8 C7 C4 129.7(2) . . ?
C4 C7 S1 120.34(18) . . ?
O3 C9 C8 122.5(2) . . ?
O3 C9 C10 124.0(2) . . ?
C10 C9 C8 113.4(2) . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C5 124.1(3) . . ?
C5 C6 H6 117.9 . . ?
C17 C13 C10 121.5(2) . . ?
C17 C13 C14 116.8(2) . . ?
C14 C13 C10 121.8(2) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C6 N2 Fe1 123.04(18) . . ?
C2 N2 Fe1 119.77(19) . . ?
C2 N2 C6 115.4(2) . . ?
N3 C16 C17 123.0(3) . . ?
N3 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C7 122.0(2) . . ?
C3 C4 C7 121.8(2) . . ?
C3 C4 C5 116.1(2) . . ?
N3 C15 H15 118.0 . . ?
N3 C15 C14 124.0(2) . . ?
C14 C15 H15 118.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C12 C11 O3 114.2(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
O3 C11 H11A 108.7 . . ?
O3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
N2 C2 C3 124.8(3) . . ?
N2 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
O1 C18A H18D 109.5 . . ?
O1 C18A H18E 109.5 . . ?
O1 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 O2 1.419(3) . ?
C12 C11 1.431(4) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C18B O1 1.442(8) . ?
Fe1 O1 2.095(2) 7 ?
Fe1 O1 2.095(2) . ?
Fe1 N1 2.147(2) . ?
Fe1 N1 2.147(2) 7 ?
Fe1 N2 2.256(2) . ?
Fe1 N2 2.256(2) 7 ?
Se1 C1 1.792(3) . ?
S1 C10 1.736(2) . ?
S1 C7 1.733(2) . ?
O3 C9 1.365(3) . ?
O3 C11 1.433(4) . ?
O2 C8 1.358(3) . ?
C1 N1 1.157(4) . ?
O1 H1 0.83(4) . ?
O1 C18A 1.348(12) . ?
C8 C7 1.370(3) . ?
C8 C9 1.426(3) . ?
N3 C16 1.337(4) . ?
N3 C15 1.335(4) . ?
C10 C9 1.371(3) . ?
C10 C13 1.462(3) . ?
C7 C4 1.453(3) . ?
C6 H6 0.9300 . ?
C6 N2 1.341(3) . ?
C6 C5 1.376(3) . ?
C13 C17 1.387(4) . ?
C13 C14 1.399(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(3) . ?
N2 C2 1.327(4) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.393(4) . ?
C4 C3 1.390(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.387(4) . ?
C2 H2 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
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
C12 O2 C8 C7 -169.5(3) . . . . ?
C12 O2 C8 C9 9.2(3) . . . . ?
Fe1 N2 C2 C3 160.8(3) . . . . ?
S1 C10 C9 O3 -179.92(19) . . . . ?
S1 C10 C9 C8 -1.4(3) . . . . ?
S1 C10 C13 C17 8.8(3) . . . . ?
S1 C10 C13 C14 -170.73(19) . . . . ?
S1 C7 C4 C5 -12.0(3) . . . . ?
S1 C7 C4 C3 165.9(2) . . . . ?
O2 C12 C11 O3 54.9(5) . . . . ?
O2 C8 C7 S1 178.52(18) . . . . ?
O2 C8 C7 C4 -2.9(4) . . . . ?
O2 C8 C9 O3 0.8(4) . . . . ?
O2 C8 C9 C10 -177.7(2) . . . . ?
C8 C7 C4 C5 169.5(2) . . . . ?
C8 C7 C4 C3 -12.5(4) . . . . ?
N3 C15 C14 C13 0.7(4) . . . . ?
C10 S1 C7 C8 -0.44(19) . . . . ?
C10 S1 C7 C4 -179.2(2) . . . . ?
C10 C13 C17 C16 -179.9(2) . . . . ?
C10 C13 C14 C15 179.6(2) . . . . ?
C7 S1 C10 C9 1.07(19) . . . . ?
C7 S1 C10 C13 -176.90(19) . . . . ?
C7 C8 C9 O3 179.7(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C4 C3 C2 -175.5(3) . . . . ?
C9 O3 C11 C12 -41.9(4) . . . . ?
C9 C8 C7 S1 -0.3(3) . . . . ?
C9 C8 C7 C4 178.3(2) . . . . ?
C9 C10 C13 C17 -168.7(2) . . . . ?
C9 C10 C13 C14 11.8(4) . . . . ?
C6 N2 C2 C3 -4.3(5) . . . . ?
C6 C5 C4 C7 174.4(2) . . . . ?
C6 C5 C4 C3 -3.6(4) . . . . ?
C13 C10 C9 O3 -2.2(4) . . . . ?
C13 C10 C9 C8 176.3(2) . . . . ?
C13 C17 C16 N3 0.2(4) . . . . ?
C17 C13 C14 C15 0.0(4) . . . . ?
N2 C6 C5 C4 0.8(4) . . . . ?
C16 N3 C15 C14 -0.8(4) . . . . ?
C5 C6 N2 Fe1 -161.4(2) . . . . ?
C5 C6 N2 C2 3.1(4) . . . . ?
C5 C4 C3 C2 2.6(5) . . . . ?
C4 C3 C2 N2 1.5(6) . . . . ?
C15 N3 C16 C17 0.4(4) . . . . ?
C14 C13 C17 C16 -0.4(4) . . . . ?
C11 C12 O2 C8 -36.3(4) . . . . ?
C11 O3 C9 C8 15.5(4) . . . . ?
C11 O3 C9 C10 -166.1(3) . . . . ?
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 -0.940 0.250 102.2 18.3 '2 H2O'
2 0.000 -0.040 0.750 102.2 18.3 '2 H2O'
3 0.250 0.042 0.500 73.0 16.3 '2 H2O'
4 0.250 0.458 0.000 73.0 16.4 '2 H2O'
5 0.500 -0.982 0.250 102.2 18.3 '2 H2O'
6 0.500 0.297 0.750 102.2 18.3 '2 H2O'
7 0.750 -0.042 0.500 73.0 16.4 '2 H2O'
8 0.750 0.542 0.000 73.0 16.3 '2 H2O'