#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:59:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558117.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_1558117
loop_
_publ_author_name
'Qiu, Ya-Ru'
'Cui, Long'
'Cai, Pei-Yu'
'Yu, Fei'
'Kurmoo, Mohamedally'
'Leong, Chanel F.'
'D'Alessandro, Deanna M'
'Zuo, Jing-Lin'
_publ_section_title
;
 Enhanced dielectricity coupled to spin-crossover in a one-dimensional
 polymer iron(ii) incorporating tetrathiafulvalene.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6229
_journal_page_last               6235
_journal_paper_doi               10.1039/d0sc02388d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '2(C36 H34 Fe N4 O6 S6), 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C73 H70 Cl2 Fe2 N8 O12 S12'
_chemical_formula_weight         1818.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-29 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.637(3)
_cell_angle_beta                 99.864(3)
_cell_angle_gamma                113.651(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3618(9)
_cell_length_b                   12.1577(10)
_cell_length_c                   18.2103(14)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      54.17
_cell_measurement_theta_min      3.71
_cell_volume                     2202.3(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20722
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        51.238
_diffrn_reflns_theta_max         51.238
_diffrn_reflns_theta_min         2.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.191
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1820 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.7342.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     665
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+1.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4591
_reflns_number_total             7221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02388d2.cif
_cod_data_source_block           complex_123k
_cod_depositor_comments
;Adding full bibliography for 1558117--1558119.cif.

 Adding full bibliography for 1558117--1558119.cif.
;
_cod_database_code               1558117
_publcif_datablock.id            {06dd0d42-84c7-48a6-bc60-1890e8396b5c}
_shelx_shelxl_version_number     2014/7
_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. Restrained distances
 C27-C28
 1.54 with sigma of 0.01
 C18-C19 = C18'-C19'
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Same fragment restrains
{S4, S2, S1, S3, C3, C4, C5, C6, C1', C2} sigma for 1-2: 0.01, 1-3: 0.04
as
{S4', S2', S1', S3', C3', C4', C5', C6, C1, C2'}
{O6, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6', C18', C19'}
{O6', C18', C19'} sigma for 1-2: 0.02, 1-3: 0.04
as
{O5, C27, C28}
5. Others
 Sof(O6)=1-FVAR(1)
 Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=0.5*(1-
 FVAR(2))
 Sof(C18')=Sof(H18A)=Sof(H18B)=Sof(C19')=Sof(H19A)=Sof(H19B)=Sof(H19C)=0.5*
 FVAR(2)
 Sof(O6')=FVAR(1)
 Sof(S2)=Sof(S1)=Sof(S4)=Sof(S3)=Sof(C2)=Sof(C5)=Sof(C4)=Sof(C1')=Sof(H1'A)=
 Sof(H1'B)=Sof(H1'C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(2)
 Sof(S4')=Sof(S2')=Sof(S1')=Sof(S3')=Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(H3'C)=
 Sof(C4')=Sof(C5')=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2')=FVAR(2)
 Fixed Sof: Cl1(0.5) Cl2(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C18'(H18A,H18B), C27(H27A,H27B), C18(H18C,H18D), C29(H29A,H29B), C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C31(H31), C39(H39), C11(H11), C34(H34), C13(H13),
 C36(H36), C38(H38), C20(H20), C30(H30), C8(H8)
6.c Idealised Me refined as rotating group:
 C3'(H3'A,H3'B,H3'C), C1(H1A,H1B,H1C), C19'(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C1'(H1'A,H1'B,H1'C), C3(H3A,
 H3B,H3C), C19(H19D,H19E,H19F), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Fe1 Fe 0.22338(7) 0.77298(6) 0.29430(4) 0.0375(2) Uani 1 1 d . U . . .
Cl1 Cl 0.0990(5) 0.2878(3) 0.4774(2) 0.0891(12) Uani 0.5 1 d . U P A 2
Cl2 Cl 0.0542(4) 0.0312(3) 0.4614(2) 0.0907(12) Uani 0.5 1 d . U P A 2
S1 S 0.307(3) 0.5367(18) 0.9700(11) 0.089(4) Uani 0.170(8) 1 d D U P B 2
S2 S 0.434(2) 0.8411(13) 1.0309(6) 0.081(4) Uani 0.170(8) 1 d D U P B 2
S3 S 0.241(3) 0.5697(14) 0.8075(9) 0.065(4) Uani 0.170(8) 1 d D U P B 2
S4 S 0.3570(15) 0.8401(12) 0.8644(6) 0.053(3) Uani 0.170(8) 1 d D U P B 2
S5 S 0.27403(16) 0.87393(12) 0.68556(8) 0.0553(4) Uani 1 1 d . U . . .
S6 S 0.16285(15) 0.60070(12) 0.63678(7) 0.0491(4) Uani 1 1 d . U . . .
S1' S 0.2780(5) 0.5681(3) 0.97877(18) 0.0793(11) Uani 0.830(8) 1 d D U P B 1
S2' S 0.3599(4) 0.8651(2) 1.03131(11) 0.0699(11) Uani 0.830(8) 1 d D U P B 1
S3' S 0.2172(4) 0.5902(3) 0.81487(18) 0.0563(10) Uani 0.830(8) 1 d D U P B 1
S4' S 0.3054(4) 0.8615(2) 0.86321(13) 0.0610(9) Uani 0.830(8) 1 d D U P B 1
O1 O 0.2796(3) 0.9200(3) 0.25122(17) 0.0369(8) Uani 1 1 d . U . . .
O2 O 0.1472(4) 0.6342(4) 0.2003(2) 0.0514(10) Uani 1 1 d . U . . .
O3 O 0.4815(4) 1.2930(3) 0.3567(2) 0.0576(10) Uani 1 1 d . U . . .
O4 O 0.4594(4) 1.2547(3) 0.4705(2) 0.0550(11) Uani 1 1 d . U . . .
O5 O 0.0919(6) 0.2871(4) 0.3040(3) 0.0902(15) Uani 1 1 d D U . . .
O6 O 0.0925(12) 0.2582(7) 0.1873(6) 0.078(3) Uani 0.587(14) 1 d D U P C 3
O6' O 0.0252(19) 0.2784(11) 0.1596(9) 0.088(4) Uani 0.413(14) 1 d D U P C 2
N1 N 0.2918(4) 0.8863(3) 0.4000(2) 0.0304(9) Uani 1 1 d . U . . .
N2 N 0.1895(4) 0.6454(3) 0.3569(2) 0.0316(9) Uani 1 1 d . U . . .
N3 N 0.4125(4) 0.7803(4) 0.2934(3) 0.0475(11) Uani 1 1 d . U . . .
N4 N 1.0347(5) 0.7739(4) 0.2872(3) 0.0480(11) Uani 1 1 d . U . . .
C1 C 0.1890(16) 0.4137(11) 0.9182(8) 0.090(4) Uani 0.830(8) 1 d D U P B 1
H1A H 0.2434 0.3984 0.8853 0.135 Uiso 0.830(8) 1 calc GR . P B 1
H1B H 0.1055 0.4046 0.8861 0.135 Uiso 0.830(8) 1 calc GR . P B 1
H1C H 0.1697 0.3538 0.9502 0.135 Uiso 0.830(8) 1 calc GR . P B 1
C1' C 0.161(8) 0.394(4) 0.925(4) 0.089(9) Uani 0.170(8) 1 d D U P B 2
H1'A H 0.1491 0.3377 0.9593 0.134 Uiso 0.170(8) 1 calc GR . P B 2
H1'B H 0.1698 0.3564 0.8765 0.134 Uiso 0.170(8) 1 calc GR . P B 2
H1'C H 0.0828 0.4116 0.9155 0.134 Uiso 0.170(8) 1 calc GR . P B 2
C2 C 0.304(5) 0.6316(17) 0.9073(11) 0.070(3) Uani 0.170(8) 1 d D U P B 2
C2' C 0.2761(9) 0.6594(7) 0.9137(4) 0.061(2) Uani 0.830(8) 1 d D U P B 1
C3 C 0.282(4) 0.841(5) 1.052(3) 0.081(9) Uani 0.170(8) 1 d D U P B 2
H3A H 0.2205 0.7564 1.0515 0.121 Uiso 0.170(8) 1 calc GR . P B 2
H3B H 0.2395 0.8695 1.0122 0.121 Uiso 0.170(8) 1 calc GR . P B 2
H3C H 0.3036 0.8958 1.1021 0.121 Uiso 0.170(8) 1 calc GR . P B 2
C3' C 0.1966(10) 0.8161(7) 1.0518(4) 0.071(3) Uani 0.830(8) 1 d D U P B 1
H3'A H 0.2076 0.8510 1.1060 0.106 Uiso 0.830(8) 1 calc GR . P B 1
H3'B H 0.1518 0.7255 1.0408 0.106 Uiso 0.830(8) 1 calc GR . P B 1
H3'C H 0.1429 0.8454 1.0194 0.106 Uiso 0.830(8) 1 calc GR . P B 1
C4 C 0.365(4) 0.7564(17) 0.9341(8) 0.065(4) Uani 0.170(8) 1 d D U P B 2
C4' C 0.3122(9) 0.7820(7) 0.9354(4) 0.0621(19) Uani 0.830(8) 1 d D U P B 1
C5 C 0.269(7) 0.7127(16) 0.7829(9) 0.057(4) Uani 0.170(8) 1 d D U P B 2
C5' C 0.2483(11) 0.7297(6) 0.7868(3) 0.054(2) Uani 0.830(8) 1 d D U P B 1
C6 C 0.2339(6) 0.7336(5) 0.7132(3) 0.0522(14) Uani 1 1 d D U . . .
C7 C 0.2046(5) 0.6817(4) 0.5656(3) 0.0401(12) Uani 1 1 d . U . . .
C8 C 0.1807(5) 0.6235(4) 0.4900(3) 0.0367(12) Uani 1 1 d . U . . .
H8 H 0.1430 0.5358 0.4744 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2123(5) 0.6943(4) 0.4367(3) 0.0319(10) Uani 1 1 d . U . . .
C10 C 0.2670(5) 0.8243(4) 0.4598(3) 0.0329(11) Uani 1 1 d . U . . .
C11 C 0.2879(5) 0.8813(4) 0.5360(3) 0.0383(12) Uani 1 1 d . U . . .
H11 H 0.3233 0.9688 0.5516 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2573(5) 0.8108(4) 0.5896(3) 0.0404(12) Uani 1 1 d . U . . .
C13 C 0.1591(5) 0.5280(4) 0.3314(3) 0.0411(12) Uani 1 1 d . U . . .
H13 H 0.1596 0.4816 0.3689 0.049 Uiso 1 1 calc R . . . .
C14 C 0.1257(6) 0.4638(5) 0.2542(3) 0.0552(15) Uani 1 1 d . U . . .
C15 C 0.1190(6) 0.5199(6) 0.1924(3) 0.0573(16) Uani 1 1 d . U . . .
C16 C 0.0742(8) 0.4473(8) 0.1086(4) 0.102(3) Uani 1 1 d . U . . .
H16A H -0.0062 0.3705 0.1011 0.153 Uiso 1 1 calc GR . . . .
H16B H 0.1449 0.4275 0.0958 0.153 Uiso 1 1 calc GR . . . .
H16C H 0.0552 0.4973 0.0751 0.153 Uiso 1 1 calc GR . . . .
C17 C 0.0940(8) 0.3311(6) 0.2447(4) 0.0776(19) Uani 1 1 d . U . . .
C18 C 0.054(3) 0.1277(14) 0.1677(13) 0.088(5) Uani 0.294(7) 1 d D U P C 3
H18A H -0.1123 0.1063 0.1135 0.099 Uiso 0.206(7) 1 calc R . P C 2
H18B H -0.0151 0.1219 0.1925 0.099 Uiso 0.206(7) 1 calc R . P C 2
C18' C -0.018(4) 0.1460(18) 0.143(2) 0.083(5) Uani 0.206(7) 1 d D U P C 2
H18'A H 0.0006 0.0995 0.2046 0.106 Uiso 0.294(7) 1 calc R . P C 3
H18'B H 0.1392 0.1252 0.1886 0.106 Uiso 0.294(7) 1 calc R . P C 3
C19 C -0.013(3) 0.012(2) 0.0996(14) 0.118(7) Uani 0.294(7) 1 d D U P C 3
H19A H -0.0136 -0.0598 0.1177 0.177 Uiso 0.294(7) 1 calc GR . P C 3
H19B H 0.0368 0.0259 0.0602 0.177 Uiso 0.294(7) 1 calc GR . P C 3
H19C H -0.1044 -0.0021 0.0778 0.177 Uiso 0.294(7) 1 calc GR . P C 3
C19' C 0.056(4) 0.089(3) 0.098(2) 0.087(7) Uani 0.206(7) 1 d D U P C 2
H19'A H -0.0073 0.0070 0.0657 0.131 Uiso 0.206(7) 1 calc GR . P C 2
H19'B H 0.1240 0.0798 0.1350 0.131 Uiso 0.206(7) 1 calc GR . P C 2
H19'C H 0.0988 0.1425 0.0665 0.131 Uiso 0.206(7) 1 calc GR . P C 2
C20 C 0.3508(5) 1.0073(4) 0.4162(3) 0.0359(11) Uani 1 1 d . U . . .
H20 H 0.3777 1.0492 0.4690 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3789(5) 1.0828(4) 0.3625(3) 0.0355(11) Uani 1 1 d . U . . .
C22 C 0.3454(5) 1.0360(5) 0.2827(3) 0.0402(12) Uani 1 1 d . U . . .
C23 C 0.3806(7) 1.1147(5) 0.2266(3) 0.0655(18) Uani 1 1 d . U . . .
H23A H 0.4770 1.1653 0.2402 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.3358 1.1688 0.2283 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.3520 1.0615 0.1747 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.4420(6) 1.2158(5) 0.4021(3) 0.0445(13) Uani 1 1 d . U . . .
C25 C 0.5337(7) 1.4239(5) 0.3922(4) 0.0662(17) Uani 1 1 d . U . . .
H25A H 0.5898 1.4423 0.4447 0.079 Uiso 1 1 calc R . . . .
H25B H 0.5904 1.4727 0.3621 0.079 Uiso 1 1 calc R . . . .
C26 C 0.4284(8) 1.4600(7) 0.3965(5) 0.088(2) Uani 1 1 d . U . . .
H26A H 0.4666 1.5473 0.4240 0.132 Uiso 1 1 calc GR . . . .
H26B H 0.3695 1.4088 0.4240 0.132 Uiso 1 1 calc GR . . . .
H26C H 0.3775 1.4487 0.3445 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.0807(15) 0.1659(10) 0.3133(8) 0.075(3) Uani 0.5 1 d D U P D 1
H27A H 0.1522 0.1527 0.2949 0.090 Uiso 0.5 1 calc R . P D 1
H27B H -0.0050 0.1018 0.2792 0.090 Uiso 0.5 1 calc R . P D 1
C28 C 0.088(3) 0.144(2) 0.3951(9) 0.076(5) Uani 0.5 1 d D U P D 1
H28A H 0.1051 0.0713 0.3970 0.115 Uiso 0.5 1 calc GR . P D 1
H28B H 0.0043 0.1302 0.4082 0.115 Uiso 0.5 1 calc GR . P D 1
H28C H 0.1610 0.2168 0.4321 0.115 Uiso 0.5 1 calc GR . P D 1
C29 C 0.076(3) 0.158(2) 0.4144(13) 0.085(4) Uani 0.5 1 d . U P A 2
H29A H 0.1545 0.1761 0.3927 0.102 Uiso 0.5 1 calc R . P A 2
H29B H -0.0028 0.1326 0.3714 0.102 Uiso 0.5 1 calc R . P A 2
C30 C 0.4947(6) 0.7795(5) 0.3558(3) 0.0466(13) Uani 1 1 d . U . . .
H30 H 0.4670 0.7773 0.4022 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6166(5) 0.7817(5) 0.3559(3) 0.0455(13) Uani 1 1 d . U . . .
H31 H 0.6699 0.7795 0.4014 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6626(5) 0.7872(4) 0.2897(3) 0.0426(12) Uani 1 1 d . U . . .
C33 C 0.5775(6) 0.7914(5) 0.2263(3) 0.0560(15) Uani 1 1 d . U . . .
H33 H 0.6035 0.7968 0.1796 0.067 Uiso 1 1 calc R . . . .
C34 C 0.4580(6) 0.7877(5) 0.2306(4) 0.0548(15) Uani 1 1 d . U . . .
H34 H 0.4032 0.7905 0.1859 0.066 Uiso 1 1 calc R . . . .
C35 C 0.7889(6) 0.7832(5) 0.2879(3) 0.0455(13) Uani 1 1 d . U . . .
C36 C 0.8343(6) 0.7152(5) 0.3298(4) 0.0554(15) Uani 1 1 d . U . . .
H36 H 0.7838 0.6711 0.3612 0.066 Uiso 1 1 calc R . . . .
C37 C 0.9523(6) 0.7118(5) 0.3258(4) 0.0617(16) Uani 1 1 d . U . . .
H37 H 0.9772 0.6605 0.3530 0.074 Uiso 1 1 calc R . . . .
C38 C 0.9896(6) 0.8380(6) 0.2462(3) 0.0609(16) Uani 1 1 d . U . . .
H38 H 1.0431 0.8819 0.2158 0.073 Uiso 1 1 calc R . . . .
C39 C 0.8710(6) 0.8449(6) 0.2448(3) 0.0594(16) Uani 1 1 d . U . . .
H39 H 0.8455 0.8922 0.2141 0.071 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 '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
O2 Fe1 N3 87.96(16) . . ?
O2 Fe1 N2 87.93(15) . . ?
O2 Fe1 N1 168.80(15) . . ?
O2 Fe1 N4 90.90(16) . 1_455 ?
O1 Fe1 O2 102.32(14) . . ?
O1 Fe1 N3 86.06(15) . . ?
O1 Fe1 N2 169.21(14) . . ?
O1 Fe1 N1 88.88(13) . . ?
O1 Fe1 N4 89.34(15) . 1_455 ?
N3 Fe1 N4 174.91(18) . 1_455 ?
N2 Fe1 N3 90.98(16) . . ?
N2 Fe1 N4 93.93(16) . 1_455 ?
N1 Fe1 N3 92.45(16) . . ?
N1 Fe1 N2 80.88(14) . . ?
N1 Fe1 N4 89.63(16) . 1_455 ?
C29 Cl2 Cl2 132.0(10) . 2_556 ?
C4' S4' C5' 94.7(3) . . ?
C4' S2' C3' 99.8(4) . . ?
C2' S1' C1 102.5(4) . . ?
C2' S3' C5' 95.1(3) . . ?
S2' C3' H3'A 109.5 . . ?
S2' C3' H3'B 109.5 . . ?
S2' C3' H3'C 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
S2' C4' S4' 118.1(4) . . ?
C2' C4' S4' 118.0(5) . . ?
C2' C4' S2' 123.8(5) . . ?
S3' C5' S4' 114.9(3) . . ?
C6 C5' S4' 123.7(5) . . ?
C6 C5' S3' 121.4(5) . . ?
C5' C6 S5 121.5(5) . . ?
C5' C6 S6 123.4(5) . . ?
S5 C6 S6 114.9(3) . . ?
C5 C6 S5 129.9(9) . . ?
C5 C6 S6 114.2(9) . . ?
S1' C1 H1A 109.5 . . ?
S1' C1 H1B 109.5 . . ?
S1' C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1' C2' S3' 119.6(4) . . ?
C4' C2' S1' 123.3(5) . . ?
C4' C2' S3' 117.0(5) . . ?
C12 S5 C6 95.0(2) . . ?
C4 S2 C3 97.5(16) . . ?
C2 S1 C1' 103.7(19) . . ?
C4 S4 C5 98.1(7) . . ?
C7 S6 C6 95.2(2) . . ?
C2 S3 C5 96.3(9) . . ?
C24 O3 C25 116.1(4) . . ?
C17 O6 C18 133.6(13) . . ?
C18' O6' C17 108.1(19) . . ?
O6' C18' H18A 107.4 . . ?
O6' C18' H18B 107.4 . . ?
O6' C18' C19' 119.9(19) . . ?
H18A C18' H18B 106.9 . . ?
C19' C18' H18A 107.4 . . ?
C19' C18' H18B 107.4 . . ?
C18' C19' H19A 109.5 . . ?
C18' C19' H19B 109.5 . . ?
C18' C19' H19C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
C15 O2 Fe1 130.8(4) . . ?
C17 O5 C27 130.3(7) . . ?
O5 C27 H27A 108.0 . . ?
O5 C27 H27B 108.0 . . ?
O5 C27 C28 117.2(12) . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 O1 Fe1 132.3(3) . . ?
C34 N3 Fe1 121.6(4) . . ?
C34 N3 C30 115.9(5) . . ?
C30 N3 Fe1 122.5(4) . . ?
C13 N2 Fe1 126.0(3) . . ?
C13 N2 C9 119.7(4) . . ?
C9 N2 Fe1 114.1(3) . . ?
C10 N1 Fe1 114.2(3) . . ?
C20 N1 Fe1 125.9(3) . . ?
C20 N1 C10 119.8(4) . . ?
C37 N4 Fe1 121.7(4) . 1_655 ?
C37 N4 C38 113.9(5) . . ?
C38 N4 Fe1 124.3(4) . 1_655 ?
N4 C37 H37 117.1 . . ?
N4 C37 C36 125.8(5) . . ?
C36 C37 H37 117.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
O1 C22 C23 113.8(4) . . ?
O1 C22 C21 122.1(4) . . ?
C21 C22 C23 124.1(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(6) . . ?
S1 C2 S3 121.1(12) . . ?
C4 C2 S1 120.0(13) . . ?
C4 C2 S3 118.4(12) . . ?
O3 C24 C21 114.6(5) . . ?
O4 C24 O3 121.2(5) . . ?
O4 C24 C21 124.2(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(5) . . ?
C39 C35 C32 123.3(5) . . ?
C39 C35 C36 115.3(5) . . ?
C36 C35 C32 121.4(5) . . ?
C6 C5 S4 119.4(11) . . ?
C6 C5 S3 128.9(12) . . ?
S3 C5 S4 111.7(8) . . ?
C35 C39 H39 119.8 . . ?
C38 C39 C35 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
O6 C18 H18C 101.3 . . ?
O6 C18 H18D 101.3 . . ?
O6 C18 C19 143(2) . . ?
H18C C18 H18D 104.5 . . ?
C19 C18 H18C 101.3 . . ?
C19 C18 H18D 101.3 . . ?
S4 C4 S2 117.3(10) . . ?
C2 C4 S2 127.2(12) . . ?
C2 C4 S4 115.1(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl1 C29 Cl2 111.1(12) . . ?
Cl1 C29 H29A 109.4 . . ?
Cl1 C29 H29B 109.4 . . ?
Cl2 C29 H29A 109.4 . . ?
Cl2 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O3 C25 H25A 109.4 . . ?
O3 C25 H25B 109.4 . . ?
C26 C25 O3 111.4(6) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C11 C10 N1 125.3(4) . . ?
C11 C10 C9 119.6(4) . . ?
C9 C10 N1 115.1(4) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C33 C32 C35 123.6(5) . . ?
C31 C32 C33 115.3(6) . . ?
C31 C32 C35 121.0(5) . . ?
C11 C12 S5 123.5(4) . . ?
C11 C12 C7 119.2(4) . . ?
C7 C12 S5 117.3(4) . . ?
N3 C34 C33 124.3(5) . . ?
N3 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
N2 C13 H13 116.6 . . ?
N2 C13 C14 126.8(5) . . ?
C14 C13 H13 116.6 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C13 C14 C15 122.9(5) . . ?
C13 C14 C17 113.3(5) . . ?
C15 C14 C17 123.7(5) . . ?
N4 C38 C39 124.7(5) . . ?
N4 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
O2 C15 C14 124.0(5) . . ?
O2 C15 C16 113.6(6) . . ?
C14 C15 C16 122.4(6) . . ?
S1 C1' H1'A 109.5 . . ?
S1 C1' H1'B 109.5 . . ?
S1 C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O6 C17 O5 112.3(8) . . ?
O6 C17 C14 127.6(7) . . ?
O5 C17 O6' 135.0(7) . . ?
O5 C17 C14 118.7(5) . . ?
C14 C17 O6' 102.2(8) . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C20 H20 116.8 . . ?
N1 C20 C21 126.4(4) . . ?
C21 C20 H20 116.8 . . ?
C22 C21 C24 125.1(4) . . ?
C22 C21 C20 124.0(4) . . ?
C20 C21 C24 110.8(4) . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C12 C7 S6 115.7(4) . . ?
C8 C7 S6 123.0(4) . . ?
C8 C7 C12 121.2(4) . . ?
N3 C30 C31 123.3(6) . . ?
N3 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 N2 114.9(4) . . ?
C8 C9 N2 124.9(4) . . ?
C8 C9 C10 120.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Fe1 O2 1.995(4) . ?
Fe1 O1 1.973(3) . ?
Fe1 N3 2.117(5) . ?
Fe1 N2 2.014(4) . ?
Fe1 N1 2.009(4) . ?
Fe1 N4 2.130(5) 1_455 ?
Cl1 C29 1.71(2) . ?
Cl2 Cl2 2.057(9) 2_556 ?
Cl2 C29 1.82(2) . ?
S4' C4' 1.753(7) . ?
S4' C5' 1.764(6) . ?
S2' C3' 1.831(9) . ?
S2' C4' 1.753(7) . ?
S1' C1 1.799(12) . ?
S1' C2' 1.744(7) . ?
S3' C5' 1.762(7) . ?
S3' C2' 1.754(6) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' C2' 1.350(10) . ?
C5' C6 1.332(8) . ?
C6 S5 1.756(5) . ?
C6 S6 1.759(5) . ?
C6 C5 1.356(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S5 C12 1.745(5) . ?
S2 C4 1.766(11) . ?
S2 C3 1.835(14) . ?
S1 C2 1.747(11) . ?
S1 C1' 1.798(15) . ?
S4 C5 1.777(11) . ?
S4 C4 1.753(12) . ?
S6 C7 1.759(5) . ?
S3 C2 1.760(11) . ?
S3 C5 1.777(11) . ?
O3 C24 1.339(6) . ?
O3 C25 1.450(6) . ?
O6 C18 1.433(15) . ?
O6 C17 1.258(9) . ?
O6' C18' 1.446(17) . ?
O6' C17 1.518(17) . ?
C18' H18A 0.9900 . ?
C18' H18B 0.9900 . ?
C18' C19' 1.545(9) . ?
C19' H19A 0.9800 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9800 . ?
O4 C24 1.216(6) . ?
O2 C15 1.273(7) . ?
O5 C27 1.466(10) . ?
O5 C17 1.276(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.546(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 C22 1.281(6) . ?
N3 C34 1.334(7) . ?
N3 C30 1.346(7) . ?
N2 C13 1.312(6) . ?
N2 C9 1.421(6) . ?
N1 C10 1.419(6) . ?
N1 C20 1.309(6) . ?
N4 Fe1 2.130(5) 1_655 ?
N4 C37 1.325(7) . ?
N4 C38 1.339(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.372(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.441(9) . ?
C22 C23 1.498(7) . ?
C22 C21 1.402(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(8) . ?
C33 C34 1.357(8) . ?
C2 C4 1.356(13) . ?
C24 C21 1.480(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(7) . ?
C31 C30 1.375(7) . ?
C35 C39 1.384(8) . ?
C35 C32 1.461(8) . ?
C35 C36 1.388(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(9) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.543(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C10 C11 1.388(6) . ?
C10 C9 1.409(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 C7 1.401(7) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.407(7) . ?
C36 H36 0.9500 . ?
C14 C15 1.408(8) . ?
C14 C17 1.480(8) . ?
C38 H38 0.9500 . ?
C15 C16 1.529(8) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.430(6) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C7 C8 1.376(7) . ?
C30 H30 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
