#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:34:15 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707175.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_7707175
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 S4'
_chemical_formula_sum 'C36 H32 Fe N6 O6 S4'
_chemical_formula_weight 828.76
_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
_atom_sites_solution_primary dual
_audit_creation_date 2021-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC. 2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 95.245(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.6279(4)
_cell_length_b 7.7600(2)
_cell_length_c 26.5705(6)
_cell_measurement_reflns_used 24749
_cell_measurement_temperature 120(2)
_cell_measurement_theta_max 30.4920
_cell_measurement_theta_min 3.5880
_cell_volume 4030.07(16)
_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 (Sheldrick, 2015)'
_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 0.0458
_diffrn_reflns_av_unetI/netI 0.0204
_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 48423
_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 27.481
_diffrn_reflns_theta_min 3.397
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.632
_exptl_absorpt_correction_T_max 0.782
_exptl_absorpt_correction_T_min 0.643
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_crystal_colour YELLOW
_exptl_crystal_density_diffrn 1.366
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 1712
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.33
_exptl_crystal_size_min 0.24
_refine_diff_density_max 0.773
_refine_diff_density_min -0.452
_refine_diff_density_rms 0.053
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.032
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 257
_refine_ls_number_reflns 4601
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.032
_refine_ls_R_factor_all 0.0408
_refine_ls_R_factor_gt 0.0361
_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^)+(0.0375P)^2^+6.8441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0891
_refine_ls_wR_factor_ref 0.0924
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4107
_reflns_number_total 4601
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1dt00212k2.cif
_cod_data_source_block Complex1_120K
_cod_depositor_comments
'Adding full bibliography for 7707175--7707178.cif.'
_cod_database_code 7707175
_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(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
C6(H6), C5(H5), C2(H2), C3(H3), C14(H14), C17(H17), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL redI in I2/a
redi.res
created by SHELXL-2018/3 at 14:27:18 on 05-Mar-2021
CELL 0.71073 19.6279 7.76 26.5705 90 95.245 90
ZERR 4 0.0004 0.0002 0.0006 0 0.002 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Fe N O S
UNIT 144 128 4 24 24 16
L.S. 20
PLAN 4
CONF
BOND
MORE -1
BOND $H
ABIN
fmap 2
acta
MERG 2
REM
REM
REM
WGHT 0.037500 6.844100
FVAR 1.97214 0.38872
N1 4 0.187747 0.876348 0.300659 11.00000 0.04651 0.03667 =
0.02677 0.00009 -0.01436 0.00079
C1 1 0.161683 0.953678 0.330964 11.00000 0.03934 0.03273 =
0.02846 0.00599 -0.00561 -0.01064
O3 5 -0.158245 0.923973 0.011326 11.00000 0.01816 0.03607 =
0.03714 -0.01073 -0.00199 0.00086
C10 1 -0.060291 0.769903 -0.014632 11.00000 0.01841 0.01784 =
0.02099 0.00196 -0.00587 -0.00286
C9 1 -0.092621 0.865737 0.019488 11.00000 0.01974 0.02103 =
0.02512 0.00037 -0.00255 -0.00377
C8 1 -0.050180 0.904841 0.064361 11.00000 0.02530 0.02056 =
0.02153 -0.00164 -0.00046 -0.00579
C7 1 0.014179 0.836233 0.065244 11.00000 0.02763 0.01661 =
0.01939 0.00077 -0.00554 -0.00368
C4 1 0.070679 0.843417 0.104689 11.00000 0.03496 0.01562 =
0.02229 0.00136 -0.01133 -0.00351
C6 1 0.186972 0.783563 0.135571 11.00000 0.02847 0.04192 =
0.02577 0.00972 -0.00976 -0.01357
AFIX 43
H6 2 0.230057 0.744968 0.128809 11.00000 -1.20000
AFIX 0
C5 1 0.136212 0.788898 0.096118 11.00000 0.02824 0.04050 =
0.02054 0.00523 -0.00649 -0.01237
AFIX 43
H5 2 0.145742 0.756123 0.063833 11.00000 -1.20000
AFIX 0
C2 1 0.115997 0.891311 0.190516 11.00000 0.07596 0.05401 =
0.03255 -0.02179 -0.03031 0.03627
AFIX 43
H2 2 0.108812 0.930493 0.222683 11.00000 -1.20000
AFIX 0
C3 1 0.061726 0.899530 0.153315 11.00000 0.06080 0.05278 =
0.03106 -0.01687 -0.02240 0.03216
AFIX 43
H3 2 0.019591 0.942339 0.160865 11.00000 -1.20000
AFIX 0
O2 5 -0.071518 1.003929 0.102022 11.00000 0.02874 0.03773 =
0.02928 -0.01246 0.00206 -0.00503
C11 1 -0.134506 1.093126 0.087075 11.00000 0.02677 0.06716 =
0.05665 -0.03246 0.00426 0.00254
AFIX 23
H11A 2 -0.124674 1.193535 0.067234 11.00000 -1.20000
H11B 2 -0.154480 1.132871 0.117065 11.00000 -1.20000
AFIX 0
C12 1 -0.184389 0.983314 0.057227 11.00000 0.02761 0.06916 =
0.05253 -0.02552 0.00526 -0.00088
AFIX 23
H12A 2 -0.195447 0.884700 0.077387 11.00000 -1.20000
H12B 2 -0.226167 1.048043 0.048850 11.00000 -1.20000
AFIX 0
C13 1 -0.084689 0.712040 -0.065389 11.00000 0.02221 0.01707 =
0.02139 0.00279 -0.00653 -0.00386
C14 1 -0.040545 0.637905 -0.097544 11.00000 0.02556 0.02473 =
0.02266 -0.00012 -0.00593 -0.00336
AFIX 43
H14 2 0.005571 0.624030 -0.086825 11.00000 -1.20000
AFIX 0
C17 1 -0.153550 0.728033 -0.084172 11.00000 0.02383 0.02863 =
0.02857 0.00021 -0.00699 -0.00019
AFIX 43
H17 2 -0.185191 0.776966 -0.064420 11.00000 -1.20000
AFIX 0
PART 2
C18A 1 0.163982 0.430988 0.290474 -21.00000 0.13922 0.08055 =
0.02565 0.00851 -0.01287 -0.06964
AFIX 137
H18A 2 0.194076 0.445994 0.320721 -21.00000 -1.50000
H18B 2 0.161368 0.310901 0.281831 -21.00000 -1.50000
H18C 2 0.119207 0.472601 0.295984 -21.00000 -1.50000
AFIX 0
PART 0
N3 4 -0.131275 0.599844 -0.163237 11.00000 0.03818 0.02885 =
0.02254 0.00207 -0.01067 -0.00945
C15 1 -0.065603 0.585126 -0.145410 11.00000 0.03532 0.02851 =
0.02224 -0.00064 -0.00355 -0.00507
AFIX 43
H15 2 -0.035182 0.536880 -0.166285 11.00000 -1.20000
AFIX 0
C16 1 -0.173713 0.670160 -0.132368 11.00000 0.02818 0.03429 =
0.03175 0.00298 -0.01462 -0.00488
AFIX 43
H16 2 -0.219634 0.680709 -0.144100 11.00000 -1.20000
AFIX 0
FE1 3 0.250000 0.750000 0.250000 10.50000 0.03845 0.02268 =
0.02293 0.00021 -0.01732 -0.00383
S2 6 0.022538 0.723401 0.009905 11.00000 0.02152 0.01853 =
0.02072 -0.00152 -0.00805 0.00105
S1 6 0.125977 1.063372 0.374347 11.00000 0.06229 0.05290 =
0.05289 -0.00606 0.02878 -0.01786
O1 5 0.189453 0.524461 0.250540 11.00000 0.05272 0.03027 =
0.02388 0.00253 -0.01564 -0.01286
N2 4 0.178033 0.830539 0.183012 11.00000 0.04835 0.02478 =
0.02722 -0.00025 -0.02061 -0.00355
PART 1
C18B 1 0.215323 0.370861 0.276849 21.00000 0.09095 0.03488 =
0.05509 0.01676 -0.03687 -0.02092
AFIX 137
H18D 2 0.207781 0.379409 0.311954 21.00000 -1.50000
H18E 2 0.263448 0.359972 0.273618 21.00000 -1.50000
H18F 2 0.191867 0.271505 0.262393 21.00000 -1.50000
AFIX 0
PART 0
H1 2 0.174237 0.492979 0.223762 11.00000 0.07296
HKLF 4
REM redI in I2/a
REM wR2 = 0.0924, GooF = S = 1.032, Restrained GooF = 1.032 for all data
REM R1 = 0.0361 for 4107 Fo > 4sig(Fo) and 0.0408 for all 4601 data
REM 257 parameters refined using 0 restraints
END
WGHT 0.0375 6.8442
REM Highest difference peak 0.773, deepest hole -0.452, 1-sigma level 0.053
Q1 1 -0.1657 1.0842 0.0466 11.00000 0.05 0.77
Q2 1 -0.1502 1.0032 0.1002 11.00000 0.05 0.59
Q3 1 0.1306 0.9653 0.3805 11.00000 0.05 0.35
Q4 1 0.0228 0.8037 0.0416 11.00000 0.05 0.31
;
_shelx_res_checksum 70760
_shelx_hkl_file
;
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0 0 6 4606.57 293.366 10
0 0 6 4892.43 308.857 7
0 0 8 272107. 4806.76 4
0 0 8 259554. 5013.52 7
0 0 8 247743. 4976.63 10
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0 0 10 6937.04 392.080 4
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0 0 -18 10692.5 705.021 1
0 0 18 10526.0 778.833 10
0 0 18 10207.6 655.663 4
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TITL redI in I2/a
REM I2/a (#15 in standard setting)
CELL 0.71073 19.627894 7.759995 26.570499 90.0000 95.2449 90.0000
ZERR 4.00 0.000435 0.000172 0.000616 0.0000 0.0021 0.0000
LATT 2
SYMM -x+1/2, y,-z
SFAC C H N O S Fe
UNIT 4.00 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END
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18 6 6 0.9773 0.1879
18 6 8 0.8346 -0.0389
18 6 10 0.3420 0.1295
18 7 -5 1.3717 0.0311
18 7 -3 -1.4648 0.0031
18 7 -1 0.8107 0.0497
18 7 1 -1.6997 -0.0255
19 1 -24 0.3493 0.0352
19 1 -22 -1.1249 -0.0367
19 1 -20 1.7321 0.0549
19 1 -18 -1.7685 0.0146
19 1 -16 2.3189 0.0145
19 1 -14 -2.7252 0.0245
19 1 -12 2.0054 0.0149
19 1 -10 -3.0037 -0.0240
19 1 -8 1.7244 0.0437
19 1 -6 -2.1615 -0.0072
19 1 -4 1.6095 0.0027
19 1 -2 -1.4225 0.0055
19 1 0 2.4019 -0.0259
19 1 2 -0.5199 -0.0187
19 1 4 3.7612 0.0420
19 1 6 0.5125 -0.0077
19 1 8 3.1318 0.0044
19 1 10 0.8425 -0.0213
19 1 12 0.8949 -0.0446
19 1 14 0.2521 0.0031
19 1 16 -0.2503 0.1200
19 1 18 -0.2038 0.0907
19 1 20 -0.4977 0.1854
19 2 -23 0.1901 0.0036
19 2 -21 0.3729 -0.0530
19 2 -19 -0.9077 -0.0306
19 2 -17 0.0471 -0.0492
19 2 -15 -0.8219 -0.0058
19 2 -13 0.5597 -0.0328
19 2 -11 0.2079 0.0199
19 2 -9 0.4311 -0.0434
19 2 -7 0.7686 0.0145
19 2 -5 -0.9647 -0.0385
19 2 -3 1.0638 0.0188
19 2 -1 -2.8666 0.0150
19 2 1 0.3339 -0.0016
19 2 3 -5.0396 0.0001
19 2 5 -0.9638 -0.0296
19 2 7 -5.7096 -0.0290
19 2 9 -0.5739 0.0006
19 2 11 -3.6607 0.0348
19 2 13 0.6996 0.0518
19 2 15 -1.2530 -0.0067
19 2 17 1.1177 -0.0011
19 2 19 -0.3613 -0.0889
19 3 -22 0.0308 0.0918
19 3 -20 -0.4784 0.0194
19 3 -18 0.5672 0.0658
19 3 -16 0.5989 0.0561
19 3 -14 0.5151 -0.0416
19 3 -12 0.3986 0.0515
19 3 -10 -0.1320 -0.0370
19 3 -8 -0.0723 0.0187
19 3 -6 0.0136 0.0068
19 3 -4 -0.1974 -0.0194
19 3 -2 1.0952 -0.0039
19 3 0 0.2397 -0.0177
19 3 2 2.8737 0.0063
19 3 4 1.2111 0.0162
19 3 6 4.1015 0.0285
19 3 8 1.3919 0.0236
19 3 10 2.9217 -0.0329
19 3 12 0.5896 -0.0811
19 3 14 0.9604 -0.0022
19 3 16 -0.0729 -0.2080
19 3 18 0.2945 0.1246
19 4 -19 0.6358 -0.0904
19 4 -17 -0.8730 -0.0325
19 4 -15 -0.0335 -0.0615
19 4 -13 -1.5154 0.0054
19 4 -11 -0.3533 -0.0309
19 4 -9 -0.9602 0.0043
19 4 -7 -0.1344 -0.0044
19 4 -5 -0.1162 -0.0126
19 4 -3 -0.5303 0.0386
19 4 -1 0.5205 -0.0327
19 4 1 -1.3046 0.0472
19 4 3 0.2302 -0.0286
19 4 5 -1.5641 0.0036
19 4 7 -0.3346 -0.0543
19 4 9 -1.2929 0.0193
19 4 11 -0.4403 -0.0949
19 4 13 -0.7991 0.0400
19 4 15 -0.2867 -0.0446
19 5 -16 0.9293 0.0654
19 5 -14 0.1675 0.0443
19 5 -12 1.5429 0.0147
19 5 -10 0.6670 0.0677
19 5 -8 1.2944 -0.0884
19 5 -6 0.4889 0.0887
19 5 -4 0.5860 -0.1370
19 5 -2 0.3739 0.1361
19 5 0 -0.0930 -0.2011
19 5 2 0.0379 0.1409
19 5 4 -0.3656 -0.1407
19 5 6 -0.7095 0.0052
19 5 8 -0.1115 0.0771
19 5 10 -0.6601 -0.0335
19 5 12 0.3688 0.1796
19 6 -11 -0.1971 0.0107
19 6 -9 -0.7123 0.0234
19 6 -7 -0.6296 0.0349
19 6 -5 -0.3275 0.0598
19 6 -3 -0.4455 0.0338
19 6 -1 -0.2177 0.0058
19 6 1 0.2193 0.0559
19 6 3 0.2252 -0.0012
19 6 5 0.7944 0.0515
19 6 7 0.5074 0.0039
20 0 -22 0.4704 0.0121
20 0 -20 0.9826 0.0153
20 0 -18 0.6539 -0.0251
20 0 -16 0.3263 0.0248
20 0 -14 1.3346 -0.0250
20 0 -12 -0.2042 0.0036
20 0 -10 1.6481 0.0029
20 0 -8 -1.4588 -0.0346
20 0 -6 1.3791 -0.0099
20 0 -4 -2.2020 -0.0363
20 0 -2 0.8669 -0.0313
20 0 0 -3.3092 -0.0114
20 0 2 -0.8379 -0.0176
20 0 4 -5.4157 -0.0035
20 0 6 -1.7732 -0.0419
20 0 8 -5.2755 0.0057
20 0 10 -0.6803 -0.0967
20 0 12 -2.4037 0.0646
20 0 14 0.2768 -0.0073
20 0 16 -0.4012 0.1290
20 0 18 0.6746 0.1208
20 1 -23 -0.2323 -0.0147
20 1 -21 -1.7580 0.0426
20 1 -19 0.6650 0.0176
20 1 -17 -1.4671 -0.0081
20 1 -15 0.8795 0.0222
20 1 -13 -0.8950 -0.0166
20 1 -11 0.6097 -0.0038
20 1 -9 0.1384 0.0311
20 1 -7 0.5653 0.0255
20 1 -5 0.9287 0.0009
20 1 -3 0.4345 0.0347
20 1 -1 1.5669 -0.0168
20 1 1 1.2924 -0.0062
20 1 3 2.8196 -0.0061
20 1 5 2.5259 0.0022
20 1 7 3.0192 -0.0116
20 1 9 1.8263 0.0733
20 1 11 1.6468 -0.0773
20 1 13 0.4338 -0.0057
20 1 15 0.4642 -0.1749
20 1 17 -0.1383 -0.2012
20 2 -22 1.4784 -0.0588
20 2 -20 -0.0409 0.0158
20 2 -18 0.3796 -0.0638
20 2 -16 -0.2824 0.0234
20 2 -14 -1.2886 0.0074
20 2 -12 -0.2823 -0.0056
20 2 -10 -2.5638 -0.0028
20 2 -8 0.2063 0.0084
20 2 -6 -2.8152 -0.0312
20 2 -4 1.0785 0.0485
20 2 -2 -2.6377 -0.0069
20 2 0 1.6794 0.0349
20 2 2 -2.7894 0.0107
20 2 4 1.5731 0.0292
20 2 6 -2.7038 0.0102
20 2 8 1.2536 -0.0040
20 2 10 -1.8807 0.0776
20 2 12 0.4046 -0.0310
20 2 14 -1.1445 0.2306
20 2 16 -0.2537 0.0830
20 3 -21 0.3334 0.0226
20 3 -19 -1.1986 -0.0062
20 3 -17 1.2123 -0.0103
20 3 -15 -0.5067 0.0022
20 3 -13 2.7538 -0.0078
20 3 -11 0.4099 -0.0155
20 3 -9 3.2957 0.0285
20 3 -7 -0.0118 -0.0362
20 3 -5 2.3282 -0.0045
20 3 -3 -0.9356 -0.0151
20 3 -1 0.7658 -0.0249
20 3 1 -1.3074 -0.0198
20 3 3 -0.4141 -0.0085
20 3 5 -1.6041 -0.0237
20 3 7 -0.5915 -0.0277
20 3 9 -1.1355 0.0401
20 3 11 0.3555 0.0012
20 3 13 0.0873 0.0238
20 3 15 1.3972 -0.0155
20 4 -18 0.5773 0.0794
20 4 -16 -0.6429 -0.0336
20 4 -14 -0.3194 0.0532
20 4 -12 -1.4898 0.0067
20 4 -10 -1.7129 -0.0251
20 4 -8 -1.3468 0.0748
20 4 -6 -1.7195 -0.0589
20 4 -4 -0.3818 0.0674
20 4 -2 -0.6254 -0.0603
20 4 0 0.3282 0.0962
20 4 2 0.3981 -0.1074
20 4 4 1.1792 0.1886
20 4 6 0.8090 -0.1219
20 4 8 1.4660 0.0945
20 4 10 0.0341 -0.1445
20 4 12 0.3956 -0.0741
20 5 -15 0.1080 -0.0523
20 5 -13 0.0544 0.0088
20 5 -11 0.8957 -0.0790
20 5 -9 0.5045 -0.0135
20 5 -7 1.5734 -0.0512
20 5 -5 0.3238 -0.0200
20 5 -3 1.3930 -0.0019
20 5 -1 0.1986 -0.0106
20 5 1 0.7231 -0.0062
20 5 3 -0.2142 -0.0080
20 5 5 0.5124 -0.0763
20 5 7 -1.1802 0.0542
20 5 9 0.4787 -0.0518
20 6 -8 -0.0661 0.1068
20 6 -6 -1.0008 -0.0783
20 6 -4 0.2087 0.2321
20 6 -2 -1.2503 -0.1923
20 6 0 0.1286 0.1424
20 6 2 -0.8755 -0.0298
21 1 -20 0.7910 -0.0373
21 1 -18 -1.4013 -0.0508
21 1 -16 1.6866 -0.0380
21 1 -14 -1.5909 -0.0324
21 1 -12 2.5045 0.0547
21 1 -10 -1.4197 -0.0545
21 1 -8 1.7660 0.0322
21 1 -6 -1.0788 -0.0285
21 1 -4 0.8628 -0.0628
21 1 -2 -0.9758 0.0296
21 1 0 0.6619 -0.0268
21 1 2 -2.0134 -0.0241
21 1 4 0.2375 0.0019
21 1 6 -2.6254 -0.0511
21 1 8 -0.3203 -0.0105
21 1 10 -1.1781 0.0737
21 1 12 -0.2023 0.0254
21 1 14 0.0713 0.0352
21 1 16 0.2288 -0.0473
21 2 -19 0.3660 0.0629
21 2 -17 0.4691 0.0505
21 2 -15 0.0369 -0.0015
21 2 -13 -0.3385 -0.0231
21 2 -11 -0.2087 -0.0204
21 2 -9 -0.8117 -0.0187
21 2 -7 0.7980 0.0225
21 2 -5 -0.7842 0.0135
21 2 -3 1.9854 -0.0006
21 2 -1 -0.5571 0.0212
21 2 1 3.0509 -0.0276
21 2 3 0.5188 0.0494
21 2 5 3.9853 0.0296
21 2 7 0.7888 0.0653
21 2 9 3.0540 -0.0276
21 2 11 -0.2243 -0.0125
21 2 13 0.8928 -0.0799
21 2 15 -0.7153 -0.0395
21 3 -18 -0.0474 -0.0734
21 3 -16 -0.8373 0.0647
21 3 -14 0.0341 -0.0298
21 3 -12 -0.3157 0.0922
21 3 -10 0.5108 0.0421
21 3 -8 -0.1926 -0.0194
21 3 -6 0.2892 0.0695
21 3 -4 -0.8540 -0.0519
21 3 -2 -0.2346 0.0800
21 3 0 -1.9730 -0.0443
21 3 2 -0.9691 0.0573
21 3 4 -3.1729 -0.0816
21 3 6 -1.2475 -0.0111
21 3 8 -2.6936 -0.0040
21 3 10 -0.5296 0.0142
21 3 12 -0.8437 0.0827
21 4 -15 0.6106 0.0124
21 4 -13 0.4576 -0.0546
21 4 -11 0.2273 -0.0124
21 4 -9 0.1653 -0.0505
21 4 -7 -0.2086 0.0121
21 4 -5 0.1261 -0.0694
21 4 -3 -0.2175 0.0457
21 4 -1 0.7354 -0.1102
21 4 1 0.4158 0.0481
21 4 3 1.0476 -0.0622
21 4 5 0.9205 0.0395
21 4 7 0.8845 -0.0301
21 4 9 0.6014 0.0621
21 4 11 0.3652 -0.0737
21 5 -12 -0.3500 -0.0621
21 5 -10 -0.4988 0.1275
21 5 -8 -0.1973 -0.1019
21 5 -6 0.0849 0.1726
21 5 -4 -0.2648 -0.1430
21 5 -2 0.2404 0.2335
21 5 0 -0.4852 -0.1796
21 5 2 0.0441 0.2429
21 5 4 0.0233 -0.0631
21 5 6 -0.0440 0.0590
22 0 -20 -0.4171 0.0859
22 0 -18 0.0639 -0.0566
22 0 -16 -0.5427 0.0764
22 0 -14 0.2026 -0.0448
22 0 -12 -0.9496 -0.0100
22 0 -10 1.3445 0.0168
22 0 -8 -0.6317 -0.0580
22 0 -6 2.5447 0.0581
22 0 -4 -0.2244 -0.0590
22 0 -2 2.7588 0.0589
22 0 0 0.6786 -0.0804
22 0 2 3.8312 0.0620
22 0 4 1.8291 -0.0626
22 0 6 4.7642 0.0540
22 0 8 1.1866 0.0635
22 0 10 2.9290 -0.0167
22 0 12 0.1190 0.0832
22 0 14 0.6428 -0.0958
22 1 -19 0.5141 0.0036
22 1 -17 -0.4455 -0.0193
22 1 -15 0.2766 0.0665
22 1 -13 -0.3910 0.0529
22 1 -11 -0.3117 0.0086
22 1 -9 -0.7417 0.0391
22 1 -7 -1.2530 -0.0119
22 1 -5 -0.9456 -0.0121
22 1 -3 -1.6416 0.0045
22 1 -1 -1.0814 0.0196
22 1 1 -2.2206 -0.0238
22 1 3 -2.0814 0.0535
22 1 5 -2.7168 -0.0444
22 1 7 -1.9959 -0.0049
22 1 9 -1.8534 0.0049
22 1 11 -0.4803 -0.0496
22 1 13 -0.6682 0.1088
22 2 -18 -0.0468 0.0054
22 2 -16 0.8750 -0.0880
22 2 -14 -0.0575 0.0197
22 2 -12 2.0818 -0.0965
22 2 -10 -0.2794 0.0044
22 2 -8 2.7766 0.0284
22 2 -6 -0.7141 -0.0477
22 2 -4 2.5768 0.0754
22 2 -2 -1.0483 -0.0457
22 2 0 2.2551 0.0657
22 2 2 -0.7887 -0.0283
22 2 4 2.1050 0.0434
22 2 6 -0.6831 -0.0131
22 2 8 1.4092 -0.0555
22 2 10 -0.5661 0.0669
22 2 12 0.4506 -0.1924
22 3 -15 -1.2377 0.0354
22 3 -13 -0.3193 0.0185
22 3 -11 -2.1670 -0.0317
22 3 -9 -0.3600 0.0123
22 3 -7 -1.6573 -0.0381
22 3 -5 0.2826 -0.0401
22 3 -3 -0.2992 -0.0144
22 3 -1 0.4122 -0.0563
22 3 1 0.5324 -0.0557
22 3 3 0.6071 0.0001
22 3 5 0.5637 -0.0159
22 3 7 0.8999 -0.0002
22 3 9 0.1977 0.0327
22 3 11 0.3982 -0.0305
22 4 -12 0.9384 0.0929
22 4 -10 0.9486 -0.0733
22 4 -8 1.1816 0.1754
22 4 -6 0.2926 -0.0749
22 4 -4 0.3507 0.2017
22 4 -2 -0.2244 -0.0733
22 4 0 -0.2603 0.2366
22 4 2 -0.4640 -0.1751
22 4 4 -0.4734 0.1945
22 4 6 -0.7584 -0.1861
22 4 8 -0.2922 0.1082
22 5 -5 -0.8951 -0.0707
22 5 -3 -0.0758 -0.0704
22 5 -1 -0.3593 -0.0834
23 1 -16 0.6313 0.0074
23 1 -14 -1.5287 -0.0533
23 1 -12 0.7636 0.0446
23 1 -10 -1.3456 -0.0832
23 1 -8 0.4826 0.0247
23 1 -6 -0.2311 0.0537
23 1 -4 -0.0578 -0.0512
23 1 -2 -0.1431 0.0526
23 1 0 0.1895 -0.0443
23 1 2 -0.5894 -0.0471
23 1 4 1.2616 0.0465
23 1 6 -0.3353 -0.0011
23 1 8 0.9875 -0.0013
23 1 10 -0.0002 -0.0002
23 2 -15 0.4520 0.0158
23 2 -13 0.2797 0.0709
23 2 -11 0.9158 0.0369
23 2 -9 -0.2219 0.0139
23 2 -7 0.6068 -0.0025
23 2 -5 -1.1044 -0.0297
23 2 -3 0.4073 0.0056
23 2 -1 -1.2103 0.0191
23 2 1 -0.0756 0.0247
23 2 3 -1.5217 -0.0246
23 2 5 -0.5344 -0.0355
23 2 7 -1.6504 -0.0528
23 2 9 -0.0298 -0.0513
23 3 -12 -0.8780 -0.0979
23 3 -10 -0.0023 0.0468
23 3 -8 -0.6673 -0.1297
23 3 -6 0.3867 0.1506
23 3 -4 -0.0234 -0.1360
23 3 -2 0.9227 0.1282
23 3 0 0.3260 -0.1534
23 3 2 1.6297 0.1366
23 3 4 0.4938 -0.0588
23 3 6 1.6866 0.0885
23 4 -7 0.4407 -0.0071
23 4 -5 0.2479 -0.0270
23 4 -3 0.1908 0.0315
23 4 -1 -0.3258 -0.0287
23 4 1 -0.0796 0.0405
24 0 -14 0.3972 0.0391
24 0 -12 -0.3431 0.0086
24 0 -10 0.6623 0.1482
24 0 -8 -1.6775 -0.0608
24 0 -6 0.2496 0.1924
24 0 -4 -2.0082 -0.0976
24 0 -2 -0.3753 0.2357
24 0 0 -2.0066 -0.1285
24 0 2 -1.3999 0.2522
24 0 4 -3.0581 -0.1418
24 0 6 -1.3629 0.1019
24 0 8 -2.7123 -0.0775
24 1 -13 -0.0554 -0.0482
24 1 -11 0.0215 -0.1053
24 1 -9 0.4884 0.0046
24 1 -7 0.5662 -0.0193
24 1 -5 1.0788 -0.0041
24 1 -3 0.6301 -0.0114
24 1 -1 1.4095 0.0176
24 1 1 1.1243 -0.0619
24 1 3 1.9317 0.0702
24 1 5 1.5826 -0.0549
24 1 7 1.7705 0.0704
24 2 -12 0.6052 -0.0056
24 2 -10 -1.3191 -0.0231
24 2 -8 0.8046 0.0526
24 2 -6 -1.5185 -0.1697
24 2 -4 0.7818 0.0771
24 2 -2 -1.2154 -0.2017
24 2 0 0.3310 0.0638
24 2 2 -1.2216 -0.2009
24 2 4 0.1214 0.0576
24 2 6 -1.1539 -0.0888
24 3 -7 -0.2999 0.0900
24 3 -5 -0.3064 0.0404
24 3 -3 -0.1920 0.1426
24 3 -1 -0.8509 0.0998
24 3 1 0.0963 0.0842
25 1 -8 -0.2534 -0.0116
25 1 -6 0.5707 0.0792
25 1 -4 -0.5250 -0.0695
25 1 -2 0.9085 0.1166
25 1 0 0.3560 0.0738
25 1 2 0.1532 0.0292
0 0 0 0.0 0.0
;
_shelx_fab_checksum 53248
_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
N1 N 0.18775(9) 0.8763(2) 0.30066(6) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.16168(10) 0.9537(3) 0.33096(7) 0.0340(4) Uani 1 1 d . . . . .
O3 O -0.15825(6) 0.92397(17) 0.01133(5) 0.0307(3) Uani 1 1 d . . . . .
C10 C -0.06029(8) 0.7699(2) -0.01463(6) 0.0196(3) Uani 1 1 d . . . . .
C9 C -0.09262(8) 0.8657(2) 0.01949(6) 0.0222(3) Uani 1 1 d . . . . .
C8 C -0.05018(8) 0.9048(2) 0.06436(6) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.01418(8) 0.8362(2) 0.06524(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.07068(9) 0.8434(2) 0.10469(6) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.18697(10) 0.7836(3) 0.13557(7) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.230057 0.744968 0.128809 0.039 Uiso 1 1 calc R U . . .
C5 C 0.13621(9) 0.7889(3) 0.09612(7) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.145742 0.756123 0.063833 0.036 Uiso 1 1 calc R U . . .
C2 C 0.11600(14) 0.8913(3) 0.19052(8) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.108812 0.930493 0.222683 0.068 Uiso 1 1 calc R U . . .
C3 C 0.06173(13) 0.8995(3) 0.15332(8) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.019591 0.942339 0.160865 0.060 Uiso 1 1 calc R U . . .
O2 O -0.07152(6) 1.00393(18) 0.10202(5) 0.0320(3) Uani 1 1 d . . . . .
C11 C -0.13451(10) 1.0931(4) 0.08708(10) 0.0502(6) Uani 1 1 d . . . . .
H11A H -0.124674 1.193535 0.067234 0.060 Uiso 1 1 calc R U . . .
H11B H -0.154480 1.132871 0.117065 0.060 Uiso 1 1 calc R U . . .
C12 C -0.18439(11) 0.9833(4) 0.05723(9) 0.0497(6) Uani 1 1 d . . . . .
H12A H -0.195447 0.884700 0.077387 0.060 Uiso 1 1 calc R U . . .
H12B H -0.226167 1.048043 0.048850 0.060 Uiso 1 1 calc R U . . .
C13 C -0.08469(8) 0.7120(2) -0.06539(6) 0.0207(3) Uani 1 1 d . . . . .
C14 C -0.04055(9) 0.6379(2) -0.09754(6) 0.0248(3) Uani 1 1 d . . . . .
H14 H 0.005571 0.624030 -0.086825 0.030 Uiso 1 1 calc R U . . .
C17 C -0.15355(9) 0.7280(2) -0.08417(7) 0.0276(4) Uani 1 1 d . . . . .
H17 H -0.185191 0.776966 -0.064420 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1640(6) 0.4310(11) 0.29047(16) 0.083(4) Uani 0.611(13) 1 d . . P A 2
H18A H 0.194076 0.445994 0.320721 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18B H 0.161368 0.310901 0.281831 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18C H 0.119207 0.472601 0.295984 0.125 Uiso 0.611(13) 1 calc R U P A 2
N3 N -0.13128(8) 0.5998(2) -0.16324(6) 0.0307(3) Uani 1 1 d . . . . .
C15 C -0.06560(10) 0.5851(2) -0.14541(7) 0.0291(4) Uani 1 1 d . . . . .
H15 H -0.035182 0.536880 -0.166285 0.035 Uiso 1 1 calc R U . . .
C16 C -0.17371(9) 0.6702(3) -0.13237(7) 0.0325(4) Uani 1 1 d . . . . .
H16 H -0.219634 0.680709 -0.144100 0.039 Uiso 1 1 calc R U . . .
Fe1 Fe 0.250000 0.750000 0.250000 0.02926(11) Uani 1 2 d S . P A .
S2 S 0.02254(2) 0.72340(5) 0.00990(2) 0.02087(10) Uani 1 1 d . . . . .
S1 S 0.12598(4) 1.06337(9) 0.37435(2) 0.05458(18) Uani 1 1 d . . . . .
O1 O 0.18945(8) 0.52446(18) 0.25054(5) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.17803(9) 0.8305(2) 0.18301(6) 0.0349(4) Uani 1 1 d . . . . .
C18B C 0.2153(7) 0.3709(9) 0.2768(4) 0.063(4) Uani 0.389(13) 1 d . . P A 1
H18D H 0.207781 0.379409 0.311954 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18E H 0.263448 0.359972 0.273618 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18F H 0.191867 0.271505 0.262393 0.094 Uiso 0.389(13) 1 calc R U P A 1
H1 H 0.1742(16) 0.493(4) 0.2238(12) 0.073(10) Uiso 1 1 d . . . . .
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
N1 0.0465(10) 0.0367(9) 0.0268(8) 0.0001(7) -0.0144(7) 0.0008(8)
C1 0.0393(10) 0.0327(10) 0.0285(9) 0.0060(8) -0.0056(8) -0.0106(8)
O3 0.0182(6) 0.0361(7) 0.0371(7) -0.0107(6) -0.0020(5) 0.0009(5)
C10 0.0184(7) 0.0178(7) 0.0210(8) 0.0020(6) -0.0059(6) -0.0029(6)
C9 0.0197(7) 0.0210(8) 0.0251(8) 0.0004(6) -0.0026(6) -0.0038(6)
C8 0.0253(8) 0.0206(8) 0.0215(8) -0.0016(6) -0.0005(6) -0.0058(6)
C7 0.0276(8) 0.0166(7) 0.0194(7) 0.0008(6) -0.0055(6) -0.0037(6)
C4 0.0350(9) 0.0156(7) 0.0223(8) 0.0014(6) -0.0113(7) -0.0035(6)
C6 0.0285(9) 0.0419(11) 0.0258(9) 0.0097(8) -0.0098(7) -0.0136(8)
C5 0.0282(9) 0.0405(10) 0.0205(8) 0.0052(7) -0.0065(7) -0.0124(8)
C2 0.0760(17) 0.0540(14) 0.0326(11) -0.0218(10) -0.0303(11) 0.0363(13)
C3 0.0608(14) 0.0528(14) 0.0311(11) -0.0169(10) -0.0224(10) 0.0322(11)
O2 0.0287(6) 0.0377(7) 0.0293(7) -0.0125(6) 0.0021(5) -0.0050(5)
C11 0.0268(10) 0.0672(16) 0.0566(14) -0.0325(12) 0.0043(9) 0.0025(10)
C12 0.0276(10) 0.0692(16) 0.0525(14) -0.0255(12) 0.0053(9) -0.0009(10)
C13 0.0222(8) 0.0171(7) 0.0214(8) 0.0028(6) -0.0065(6) -0.0039(6)
C14 0.0256(8) 0.0247(8) 0.0227(8) -0.0001(6) -0.0059(6) -0.0034(7)
C17 0.0238(8) 0.0286(9) 0.0286(9) 0.0002(7) -0.0070(7) -0.0002(7)
C18A 0.139(8) 0.081(4) 0.026(2) 0.009(2) -0.013(3) -0.070(5)
N3 0.0382(8) 0.0289(8) 0.0225(7) 0.0021(6) -0.0107(6) -0.0094(7)
C15 0.0353(9) 0.0285(9) 0.0222(8) -0.0006(7) -0.0036(7) -0.0051(7)
C16 0.0282(9) 0.0343(10) 0.0318(10) 0.0030(8) -0.0146(7) -0.0049(8)
Fe1 0.0385(2) 0.02268(19) 0.02293(19) 0.00021(14) -0.01732(15) -0.00383(14)
S2 0.02152(19) 0.01853(19) 0.02072(19) -0.00152(14) -0.00805(14) 0.00105(14)
S1 0.0623(4) 0.0529(4) 0.0529(4) -0.0061(3) 0.0288(3) -0.0179(3)
O1 0.0527(9) 0.0303(7) 0.0239(7) 0.0025(6) -0.0156(6) -0.0129(6)
N2 0.0483(10) 0.0248(8) 0.0272(8) -0.0003(6) -0.0206(7) -0.0036(7)
C18B 0.091(8) 0.035(3) 0.055(5) 0.017(3) -0.037(5) -0.021(4)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Fe1 171.28(16) . . ?
N1 C1 S1 179.10(19) . . ?
C9 O3 C12 112.06(14) . . ?
C9 C10 C13 130.13(15) . . ?
C9 C10 S2 109.81(12) . . ?
C13 C10 S2 120.04(12) . . ?
O3 C9 C10 124.18(14) . . ?
O3 C9 C8 122.32(15) . . ?
C10 C9 C8 113.48(14) . . ?
C7 C8 C9 113.57(15) . . ?
O2 C8 C9 122.79(15) . . ?
O2 C8 C7 123.62(14) . . ?
C8 C7 C4 129.68(16) . . ?
C8 C7 S2 109.93(12) . . ?
C4 C7 S2 120.37(13) . . ?
C5 C4 C7 121.67(16) . . ?
C3 C4 C7 121.91(18) . . ?
C3 C4 C5 116.39(16) . . ?
C5 C6 H6 118.0 . . ?
N2 C6 H6 118.0 . . ?
N2 C6 C5 124.03(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(18) . . ?
C6 C5 H5 120.0 . . ?
C3 C2 H2 118.0 . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.1(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C8 O2 C11 112.55(14) . . ?
O2 C11 H11A 109.1 . . ?
O2 C11 H11B 109.1 . . ?
O2 C11 C12 112.4(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
O3 C12 C11 111.70(17) . . ?
O3 C12 H12A 109.3 . . ?
O3 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C10 121.52(14) . . ?
C14 C13 C17 116.78(15) . . ?
C17 C13 C10 121.70(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.78(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C17 H17 120.4 . . ?
C16 C17 C13 119.11(17) . . ?
C16 C17 H17 120.4 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O1 C18A H18A 109.5 . . ?
O1 C18A H18B 109.5 . . ?
O1 C18A H18C 109.5 . . ?
C15 N3 C16 116.87(15) . . ?
C14 C15 H15 118.3 . . ?
N3 C15 C14 123.42(18) . . ?
N3 C15 H15 118.3 . . ?
C17 C16 H16 118.0 . . ?
N3 C16 C17 124.04(17) . . ?
N3 C16 H16 118.0 . . ?
N1 Fe1 N1 180.00(10) 7_565 . ?
N1 Fe1 N2 90.97(6) 7_565 7_565 ?
N1 Fe1 N2 89.03(6) . 7_565 ?
N1 Fe1 N2 90.97(6) . . ?
N1 Fe1 N2 89.03(6) 7_565 . ?
O1 Fe1 N1 88.77(7) . 7_565 ?
O1 Fe1 N1 88.77(7) 7_565 . ?
O1 Fe1 N1 91.23(7) . . ?
O1 Fe1 N1 91.23(7) 7_565 7_565 ?
O1 Fe1 O1 180.0 7_565 . ?
O1 Fe1 N2 85.58(6) . . ?
O1 Fe1 N2 94.42(6) . 7_565 ?
O1 Fe1 N2 94.41(6) 7_565 . ?
O1 Fe1 N2 85.59(6) 7_565 7_565 ?
N2 Fe1 N2 180.0 7_565 . ?
C7 S2 C10 93.19(8) . . ?
C18A O1 Fe1 131.8(2) . . ?
C18A O1 H1 113(2) . . ?
Fe1 O1 H1 115(2) . . ?
C18B O1 Fe1 120.7(4) . . ?
C18B O1 H1 106(2) . . ?
C6 N2 Fe1 122.72(14) . . ?
C2 N2 C6 115.83(16) . . ?
C2 N2 Fe1 119.52(14) . . ?
O1 C18B H18D 109.5 . . ?
O1 C18B H18E 109.5 . . ?
O1 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B 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
N1 C1 1.160(3) . ?
N1 Fe1 2.1370(19) . ?
C1 S1 1.641(2) . ?
O3 C9 1.3636(19) . ?
O3 C12 1.441(2) . ?
C10 C9 1.372(2) . ?
C10 C13 1.460(2) . ?
C10 S2 1.7334(16) . ?
C9 C8 1.423(2) . ?
C8 C7 1.369(2) . ?
C8 O2 1.358(2) . ?
C7 C4 1.456(2) . ?
C7 S2 1.7320(17) . ?
C4 C5 1.392(3) . ?
C4 C3 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(2) . ?
C6 N2 1.339(3) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C2 N2 1.338(3) . ?
C3 H3 0.9300 . ?
O2 C11 1.441(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.474(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.395(2) . ?
C13 C17 1.403(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(2) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A O1 1.414(5) . ?
N3 C15 1.337(2) . ?
N3 C16 1.338(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
Fe1 O1 2.1163(14) 7_565 ?
Fe1 O1 2.1163(14) . ?
Fe1 N2 2.2571(14) . ?
Fe1 N2 2.2570(14) 7_565 ?
O1 C18B 1.450(7) . ?
O1 H1 0.79(3) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B 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
O3 C9 C8 C7 -179.33(15) . . . . ?
O3 C9 C8 O2 -0.6(3) . . . . ?
C10 C9 C8 C7 -1.3(2) . . . . ?
C10 C9 C8 O2 177.39(15) . . . . ?
C10 C13 C14 C15 -179.83(15) . . . . ?
C10 C13 C17 C16 -179.65(16) . . . . ?
C9 O3 C12 C11 45.4(3) . . . . ?
C9 C10 C13 C14 169.87(17) . . . . ?
C9 C10 C13 C17 -10.2(3) . . . . ?
C9 C10 S2 C7 -1.16(13) . . . . ?
C9 C8 C7 C4 -177.95(16) . . . . ?
C9 C8 C7 S2 0.38(18) . . . . ?
C9 C8 O2 C11 -12.5(2) . . . . ?
C8 C7 C4 C5 -169.88(17) . . . . ?
C8 C7 C4 C3 12.3(3) . . . . ?
C8 C7 S2 C10 0.44(13) . . . . ?
C8 O2 C11 C12 41.9(3) . . . . ?
C7 C8 O2 C11 166.07(18) . . . . ?
C7 C4 C5 C6 -174.34(16) . . . . ?
C7 C4 C3 C2 175.0(2) . . . . ?
C4 C7 S2 C10 178.95(14) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C5 C6 N2 C2 -2.5(3) . . . . ?
C5 C6 N2 Fe1 161.63(15) . . . . ?
C3 C4 C5 C6 3.6(3) . . . . ?
C3 C2 N2 C6 3.2(4) . . . . ?
C3 C2 N2 Fe1 -161.4(2) . . . . ?
O2 C8 C7 C4 3.4(3) . . . . ?
O2 C8 C7 S2 -178.30(13) . . . . ?
O2 C11 C12 O3 -60.4(3) . . . . ?
C12 O3 C9 C10 165.77(18) . . . . ?
C12 O3 C9 C8 -16.4(2) . . . . ?
C13 C10 C9 O3 1.5(3) . . . . ?
C13 C10 C9 C8 -176.47(16) . . . . ?
C13 C10 S2 C7 177.12(13) . . . . ?
C13 C14 C15 N3 -0.5(3) . . . . ?
C13 C17 C16 N3 -0.6(3) . . . . ?
C14 C13 C17 C16 0.3(2) . . . . ?
C17 C13 C14 C15 0.2(2) . . . . ?
C15 N3 C16 C17 0.4(3) . . . . ?
C16 N3 C15 C14 0.2(3) . . . . ?
S2 C10 C9 O3 179.56(13) . . . . ?
S2 C10 C9 C8 1.58(18) . . . . ?
S2 C10 C13 C14 -8.0(2) . . . . ?
S2 C10 C13 C17 171.91(13) . . . . ?
S2 C7 C4 C5 11.9(2) . . . . ?
S2 C7 C4 C3 -165.89(17) . . . . ?
N2 C6 C5 C4 -0.9(3) . . . . ?
N2 C2 C3 C4 -0.5(4) . . . . ?
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 -0.720 0.250 88.4 13.3 '2 H2O'
2 0.000 -0.579 0.750 88.4 13.3 '2 H2O'
3 0.250 -0.042 0.500 69.9 17.9 '2 H2O'
4 0.250 0.542 1.000 69.9 17.9 '2 H2O'
5 0.500 -0.510 0.750 88.4 13.3 '2 H2O'
6 0.500 -0.948 0.250 88.4 13.3 '2 H2O'
7 0.750 0.042 0.500 69.9 17.9 '2 H2O'
8 0.750 0.458 1.000 69.9 17.9 '2 H2O'