#------------------------------------------------------------------------------
#$Date: 2020-10-13 04:02:57 +0300 (Tue, 13 Oct 2020) $
#$Revision: 258320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559336.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_1559336
loop_
_publ_author_name
'Meunier, Antoine'
'Singleton, Michael'
'Kauffmann, Brice'
'Granier, Thierry'
'Lautrette, Guillaume'
'Ferrand, Yann'
'Huc, Ivan'
_publ_section_title
;
 Aromatic foldamers as scaffolds for metal second coordination sphere
 design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC05143H
_journal_year                    2020
_chemical_formula_moiety         'C33 H33 Fe2 N3 O12 S2'
_chemical_formula_sum            'C33 H33 Fe2 N3 O12 S2'
_chemical_formula_weight         839.44
_chemical_properties_physical    Air-sensitive
_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             2020-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.34(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                114.20(3)
_cell_formula_units_Z            2
_cell_length_a                   11.614(2)
_cell_length_b                   11.913(2)
_cell_length_c                   14.995(3)
_cell_measurement_reflns_used    10984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.895
_cell_measurement_theta_min      2.211
_cell_volume                     1851.9(8)
_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)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10984
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        24.895
_diffrn_reflns_theta_max         24.895
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0575
_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)+(0.0829P)²+6.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3617
_reflns_number_total             3993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05143h2.cif
_cod_data_source_block           a-fe_fip2011
_cod_database_code               1559336
_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.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.879
_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. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(C505) \\sim Ueq, Uanis(C503) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C212)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C211)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20B)=Sof(H20H)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C20A)=Sof(H20D)=Sof(C202)=Sof(H20E)=Sof(H20F)=Sof(H20G)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C39(H39), C20A(H20D), C20B(H20H)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C31(H31A,H31B), C36(H36A,H36B), C17A(H17A,H17B),
 C17B(H17C,H17D)
5.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,
 H34C), C201(H20A,H20B,H20C), C202(H20E,H20F,H20G), C212(H21A,H21B,H21C),
 C211(H21D,H21E,H21F)
5.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.53284(7) 0.46238(7) 0.25694(5) 0.0183(3) Uani 1 1 d . . . . .
Fe2 Fe 0.70281(7) 0.62043(7) 0.37831(5) 0.0182(3) Uani 1 1 d . . . . .
S1 S 0.58141(12) 0.66670(12) 0.26180(9) 0.0178(4) Uani 1 1 d . . . . .
S2 S 0.74679(12) 0.52263(11) 0.26771(9) 0.0177(4) Uani 1 1 d . . . . .
O604 O 0.7701(4) 0.4664(4) 0.5127(3) 0.0305(10) Uani 1 1 d . . . . .
N100 N 0.8074(4) 0.7479(4) 0.1978(3) 0.0162(10) Uani 1 1 d . . . . .
O1 O 1.1470(3) 0.6288(3) 0.1596(3) 0.0245(9) Uani 1 1 d . . . . .
O600 O 0.4004(4) 0.4070(4) 0.0640(3) 0.0318(10) Uani 1 1 d . . . . .
O4 O 0.6141(3) 1.1701(3) 0.0162(3) 0.0244(9) Uani 1 1 d . . . . .
O2 O 1.2024(4) 0.5695(3) 0.0369(3) 0.0281(10) Uani 1 1 d . . . . .
O5 O 0.7372(4) 0.9830(3) -0.2254(3) 0.0279(10) Uani 1 1 d . . . . .
O6 O 0.9857(4) 0.7447(3) -0.2208(3) 0.0226(9) Uani 1 1 d . . . . .
O3 O 0.6484(4) 1.0823(3) 0.1452(3) 0.0256(9) Uani 1 1 d . . . . .
O601 O 0.5383(4) 0.2270(4) 0.3082(3) 0.0391(11) Uani 1 1 d . . . . .
C7 C 0.6796(5) 0.7427(5) 0.1782(4) 0.0167(12) Uani 1 1 d . . . . .
H7A H 0.634740 0.698037 0.117314 0.020 Uiso 1 1 calc R U . . .
H7B H 0.685891 0.828046 0.175632 0.020 Uiso 1 1 calc R U . . .
C504 C 0.7442(5) 0.5254(5) 0.4585(4) 0.0204(13) Uani 1 1 d . . . . .
C9 C 0.8098(5) 0.6287(5) 0.1816(4) 0.0201(12) Uani 1 1 d . . . . .
H9A H 0.899594 0.641003 0.182355 0.024 Uiso 1 1 calc R U . . .
H9B H 0.757429 0.590569 0.120449 0.024 Uiso 1 1 calc R U . . .
N2 N 1.0141(4) 0.7319(4) 0.0596(3) 0.0154(10) Uani 1 1 d . . . . .
C501 C 0.4533(5) 0.4254(5) 0.1377(4) 0.0215(12) Uani 1 1 d . . . . .
O603 O 0.5454(5) 0.6674(5) 0.4932(3) 0.0480(13) Uani 1 1 d . . . . .
C503 C 0.6088(6) 0.6498(5) 0.4492(4) 0.0284(14) Uani 1 1 d . U . . .
O602 O 0.3107(4) 0.4107(4) 0.3421(3) 0.0333(10) Uani 1 1 d . . . . .
C15 C 0.8862(5) 0.8468(4) 0.0574(4) 0.0152(11) Uani 1 1 d . . . . .
C16 C 0.8066(5) 0.9103(4) -0.0898(4) 0.0162(11) Uani 1 1 d . . . . .
N1 N 0.7646(4) 0.9666(4) 0.0555(3) 0.0146(10) Uani 1 1 d . . . . .
C19 C 1.0674(5) 0.6791(4) 0.0151(4) 0.0178(11) Uani 1 1 d . . . . .
C20 C 0.8168(4) 0.9074(4) 0.0073(4) 0.0138(11) Uani 1 1 d . . . . .
C21 C 0.7024(5) 1.0264(4) 0.0089(4) 0.0164(11) Uani 1 1 d . . . . .
C22 C 1.1161(7) 0.8857(6) -0.3568(4) 0.0358(15) Uani 1 1 d . . . . .
H22A H 1.110001 0.914766 -0.417780 0.054 Uiso 1 1 calc R U . . .
H22B H 1.076267 0.921577 -0.319700 0.054 Uiso 1 1 calc R U . . .
H22C H 1.207022 0.911196 -0.328032 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8632(5) 0.8515(4) -0.1351(4) 0.0174(11) Uani 1 1 d . . . . .
H23 H 0.855090 0.852328 -0.199298 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9317(5) 0.7913(4) -0.0870(4) 0.0152(11) Uani 1 1 d . U . . .
C26 C 1.0634(5) 0.6767(5) -0.0799(4) 0.0196(12) Uani 1 1 d . . . . .
H26 H 1.105458 0.636420 -0.107329 0.023 Uiso 1 1 calc R U . . .
C27 C 0.9435(4) 0.7880(4) 0.0095(4) 0.0135(11) Uani 1 1 d . U . . .
C28 C 0.5785(6) 1.2509(5) 0.0655(4) 0.0270(14) Uani 1 1 d . . . . .
H28A H 0.551875 1.302383 0.023306 0.040 Uiso 1 1 calc R U . . .
H28B H 0.506779 1.201298 0.094269 0.040 Uiso 1 1 calc R U . . .
H28C H 0.652501 1.303859 0.112561 0.040 Uiso 1 1 calc R U . . .
C29 C 1.2236(6) 0.5764(5) 0.2159(4) 0.0306(15) Uani 1 1 d . . . . .
H29A H 1.218244 0.586596 0.279682 0.046 Uiso 1 1 calc R U . . .
H29B H 1.190953 0.488182 0.196541 0.046 Uiso 1 1 calc R U . . .
H29C H 1.313651 0.618631 0.209756 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1473(5) 0.6199(5) 0.0706(4) 0.0202(12) Uani 1 1 d . . . . .
C31 C 0.9035(5) 0.8502(5) 0.1601(4) 0.0170(11) Uani 1 1 d . . . . .
H31A H 0.989634 0.852699 0.185193 0.020 Uiso 1 1 calc R U . . .
H31B H 0.903638 0.928514 0.182714 0.020 Uiso 1 1 calc R U . . .
C32 C 0.7396(5) 0.9787(4) -0.1350(4) 0.0182(11) Uani 1 1 d . . . . .
C34 C 1.1004(6) 0.6840(6) -0.4240(4) 0.0347(15) Uani 1 1 d . . . . .
H34A H 1.052637 0.594097 -0.426884 0.052 Uiso 1 1 calc R U . . .
H34B H 1.091570 0.710934 -0.485542 0.052 Uiso 1 1 calc R U . . .
H34C H 1.191804 0.707024 -0.397963 0.052 Uiso 1 1 calc R U . . .
C500 C 0.3957(5) 0.4326(5) 0.3079(4) 0.0221(13) Uani 1 1 d . . . . .
C36 C 1.0548(6) 0.6991(5) -0.2707(4) 0.0248(13) Uani 1 1 d . . . . .
H36A H 1.015767 0.607628 -0.276229 0.030 Uiso 1 1 calc R U . . .
H36B H 1.146018 0.729230 -0.238742 0.030 Uiso 1 1 calc R U . . .
C38 C 0.9971(5) 0.7341(5) -0.1307(4) 0.0187(12) Uani 1 1 d . . . . .
C39 C 1.0466(6) 0.7461(5) -0.3644(4) 0.0267(13) Uani 1 1 d . . . . .
H39 H 0.953590 0.722029 -0.392224 0.032 Uiso 1 1 calc R U . . .
C502 C 0.5326(5) 0.3163(5) 0.2872(4) 0.0222(13) Uani 1 1 d . . . . .
C41 C 0.6871(5) 1.0347(4) -0.0864(4) 0.0200(12) Uani 1 1 d . . . . .
H41 H 0.640936 1.078702 -0.115738 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6530(5) 1.0935(4) 0.0665(4) 0.0176(11) Uani 1 1 d . . . . .
O605 O 0.9362(5) 0.8552(4) 0.4202(3) 0.0541(15) Uani 1 1 d . . . . .
C505 C 0.8461(6) 0.7637(6) 0.4043(4) 0.0302(14) Uani 1 1 d . U . . .
C17A C 0.663(3) 1.056(4) -0.270(2) 0.032(6) Uani 0.462(17) 1 d . . P A 1
H17A H 0.572130 1.017497 -0.263287 0.038 Uiso 0.462(17) 1 calc R U P A 1
H17B H 0.703503 1.142443 -0.243671 0.038 Uiso 0.462(17) 1 calc R U P A 1
C201 C 0.611(4) 1.132(4) -0.418(3) 0.042(7) Uani 0.462(17) 1 d . . P A 1
H20A H 0.614705 1.130064 -0.482567 0.064 Uiso 0.462(17) 1 calc R U P A 1
H20B H 0.521387 1.102873 -0.411446 0.064 Uiso 0.462(17) 1 calc R U P A 1
H20C H 0.660170 1.217289 -0.389636 0.064 Uiso 0.462(17) 1 calc R U P A 1
C20A C 0.6710(19) 1.0481(17) -0.3700(12) 0.028(5) Uani 0.462(17) 1 d . U P A 1
H20D H 0.618473 0.961050 -0.397315 0.034 Uiso 0.462(17) 1 calc R U P A 1
C202 C 0.8117(19) 1.0884(18) -0.3815(12) 0.057(6) Uani 0.462(17) 1 d . . P A 1
H20E H 0.813167 1.082429 -0.446479 0.085 Uiso 0.462(17) 1 calc R U P A 1
H20F H 0.863600 1.173908 -0.355341 0.085 Uiso 0.462(17) 1 calc R U P A 1
H20G H 0.847316 1.034198 -0.350084 0.085 Uiso 0.462(17) 1 calc R U P A 1
C17B C 0.690(2) 1.060(3) -0.2761(18) 0.018(4) Uani 0.538(17) 1 d . U P A 2
H17C H 0.723980 1.141507 -0.241436 0.022 Uiso 0.538(17) 1 calc R U P A 2
H17D H 0.594566 1.023064 -0.285057 0.022 Uiso 0.538(17) 1 calc R U P A 2
C212 C 0.6963(13) 0.9548(11) -0.4181(8) 0.037(4) Uani 0.538(17) 1 d . . P A 2
H21A H 0.743318 0.912887 -0.381834 0.056 Uiso 0.538(17) 1 calc R U P A 2
H21B H 0.603290 0.904013 -0.426644 0.056 Uiso 0.538(17) 1 calc R U P A 2
H21C H 0.720694 0.967203 -0.477613 0.056 Uiso 0.538(17) 1 calc R U P A 2
C211 C 0.656(3) 1.143(4) -0.426(3) 0.046(7) Uani 0.538(17) 1 d . . P A 2
H21D H 0.677813 1.223433 -0.393368 0.068 Uiso 0.538(17) 1 calc R U P A 2
H21E H 0.679884 1.156368 -0.485464 0.068 Uiso 0.538(17) 1 calc R U P A 2
H21F H 0.562480 1.093178 -0.434495 0.068 Uiso 0.538(17) 1 calc R U P A 2
C20B C 0.729(2) 1.0760(14) -0.3700(9) 0.029(4) Uani 0.538(17) 1 d . . P A 2
H20H H 0.823578 1.127530 -0.361173 0.035 Uiso 0.538(17) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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 0.3685 1.0547 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1501 0.1578 '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
S1 Fe1 Fe2 56.00(5) . . ?
S2 Fe1 Fe2 56.41(5) . . ?
S2 Fe1 S1 84.80(6) . . ?
C501 Fe1 Fe2 147.46(16) . . ?
C501 Fe1 S1 96.67(17) . . ?
C501 Fe1 S2 108.83(18) . . ?
C500 Fe1 Fe2 98.28(19) . . ?
C500 Fe1 S1 91.46(18) . . ?
C500 Fe1 S2 151.32(19) . . ?
C500 Fe1 C501 99.8(3) . . ?
C500 Fe1 C502 90.5(2) . . ?
C502 Fe1 Fe2 105.33(19) . . ?
C502 Fe1 S1 161.30(19) . . ?
C502 Fe1 S2 84.59(17) . . ?
C502 Fe1 C501 101.3(3) . . ?
S1 Fe2 Fe1 56.21(5) . . ?
S1 Fe2 S2 84.70(6) . . ?
S2 Fe2 Fe1 56.04(5) . . ?
C504 Fe2 Fe1 102.16(18) . . ?
C504 Fe2 S1 156.88(18) . . ?
C504 Fe2 S2 89.05(19) . . ?
C504 Fe2 C505 101.5(3) . . ?
C503 Fe2 Fe1 102.4(2) . . ?
C503 Fe2 S1 86.45(18) . . ?
C503 Fe2 S2 157.8(2) . . ?
C503 Fe2 C504 91.2(2) . . ?
C503 Fe2 C505 99.7(3) . . ?
C505 Fe2 Fe1 147.1(2) . . ?
C505 Fe2 S1 101.60(18) . . ?
C505 Fe2 S2 102.0(2) . . ?
Fe2 S1 Fe1 67.80(5) . . ?
C7 S1 Fe1 111.78(18) . . ?
C7 S1 Fe2 109.76(17) . . ?
Fe1 S2 Fe2 67.55(6) . . ?
C9 S2 Fe1 112.41(18) . . ?
C9 S2 Fe2 110.65(18) . . ?
C7 N100 C9 113.0(4) . . ?
C7 N100 C31 114.8(4) . . ?
C9 N100 C31 114.2(4) . . ?
C30 O1 C29 114.6(4) . . ?
C42 O4 C28 115.7(4) . . ?
C32 O5 C17A 112.7(13) . . ?
C32 O5 C17B 121.0(11) . . ?
C38 O6 C36 119.2(4) . . ?
S1 C7 H7A 108.7 . . ?
S1 C7 H7B 108.7 . . ?
N100 C7 S1 114.2(3) . . ?
N100 C7 H7A 108.7 . . ?
N100 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O604 C504 Fe2 177.5(5) . . ?
S2 C9 H9A 109.1 . . ?
S2 C9 H9B 109.1 . . ?
N100 C9 S2 112.3(4) . . ?
N100 C9 H9A 109.1 . . ?
N100 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C19 N2 C27 117.3(4) . . ?
O600 C501 Fe1 175.9(5) . . ?
O603 C503 Fe2 178.3(6) . . ?
C20 C15 C27 118.2(5) . . ?
C20 C15 C31 120.5(5) . . ?
C27 C15 C31 121.2(4) . . ?
C23 C16 C20 120.0(4) . . ?
C23 C16 C32 122.8(5) . . ?
C32 C16 C20 117.1(5) . . ?
C21 N1 C20 117.3(4) . . ?
N2 C19 C26 126.1(5) . . ?
N2 C19 C30 117.2(5) . . ?
C26 C19 C30 116.6(5) . . ?
C15 C20 C16 120.6(5) . . ?
N1 C20 C15 117.3(4) . . ?
N1 C20 C16 122.1(4) . . ?
N1 C21 C41 124.8(5) . . ?
N1 C21 C42 114.3(5) . . ?
C41 C21 C42 120.7(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C22 H22A 109.5 . . ?
C39 C22 H22B 109.5 . . ?
C39 C22 H22C 109.5 . . ?
C16 C23 H23 119.9 . . ?
C16 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 120.6(5) . . ?
C23 C24 C38 122.0(5) . . ?
C27 C24 C38 117.4(4) . . ?
C19 C26 H26 121.1 . . ?
C38 C26 C19 117.8(5) . . ?
C38 C26 H26 121.1 . . ?
N2 C27 C15 117.7(4) . . ?
N2 C27 C24 121.8(4) . . ?
C15 C27 C24 120.4(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C19 112.1(5) . . ?
O2 C30 O1 124.8(5) . . ?
O2 C30 C19 123.1(5) . . ?
N100 C31 C15 117.3(4) . . ?
N100 C31 H31A 108.0 . . ?
N100 C31 H31B 108.0 . . ?
C15 C31 H31A 108.0 . . ?
C15 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
O5 C32 C16 114.9(5) . . ?
O5 C32 C41 125.4(5) . . ?
C41 C32 C16 119.7(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C34 H34A 109.5 . . ?
C39 C34 H34B 109.5 . . ?
C39 C34 H34C 109.5 . . ?
O602 C500 Fe1 177.2(5) . . ?
O6 C36 H36A 110.2 . . ?
O6 C36 H36B 110.2 . . ?
O6 C36 C39 107.6(4) . . ?
H36A C36 H36B 108.5 . . ?
C39 C36 H36A 110.2 . . ?
C39 C36 H36B 110.2 . . ?
O6 C38 C24 114.0(4) . . ?
O6 C38 C26 126.5(5) . . ?
C26 C38 C24 119.5(5) . . ?
C22 C39 C34 112.4(5) . . ?
C22 C39 C36 110.4(5) . . ?
C22 C39 H39 108.3 . . ?
C34 C39 H39 108.3 . . ?
C36 C39 C34 109.0(5) . . ?
C36 C39 H39 108.3 . . ?
O601 C502 Fe1 176.8(5) . . ?
C21 C41 H41 120.6 . . ?
C32 C41 C21 118.8(5) . . ?
C32 C41 H41 120.6 . . ?
O4 C42 C21 109.8(5) . . ?
O3 C42 O4 124.1(5) . . ?
O3 C42 C21 126.0(4) . . ?
O605 C505 Fe2 179.2(5) . . ?
O5 C17A H17A 110.9 . . ?
O5 C17A H17B 110.9 . . ?
H17A C17A H17B 108.9 . . ?
C20A C17A O5 104(2) . . ?
C20A C17A H17A 110.9 . . ?
C20A C17A H17B 110.9 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C20A C201 H20A 109.5 . . ?
C20A C201 H20B 109.5 . . ?
C20A C201 H20C 109.5 . . ?
C17A C20A C201 107(2) . . ?
C17A C20A H20D 109.0 . . ?
C17A C20A C202 111.7(19) . . ?
C201 C20A H20D 109.0 . . ?
C202 C20A C201 111.2(18) . . ?
C202 C20A H20D 109.0 . . ?
C20A C202 H20E 109.5 . . ?
C20A C202 H20F 109.5 . . ?
C20A C202 H20G 109.5 . . ?
H20E C202 H20F 109.5 . . ?
H20E C202 H20G 109.5 . . ?
H20F C202 H20G 109.5 . . ?
O5 C17B H17C 109.3 . . ?
O5 C17B H17D 109.3 . . ?
O5 C17B C20B 111.7(16) . . ?
H17C C17B H17D 107.9 . . ?
C20B C17B H17C 109.3 . . ?
C20B C17B H17D 109.3 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C20B C212 H21A 109.5 . . ?
C20B C212 H21B 109.5 . . ?
C20B C212 H21C 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C20B C211 H21D 109.5 . . ?
C20B C211 H21E 109.5 . . ?
C20B C211 H21F 109.5 . . ?
C17B C20B H20H 109.3 . . ?
C212 C20B C17B 110.8(16) . . ?
C212 C20B C211 110(2) . . ?
C212 C20B H20H 109.3 . . ?
C211 C20B C17B 108(2) . . ?
C211 C20B H20H 109.3 . . ?
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 Fe2 2.5172(17) . ?
Fe1 S1 2.2595(15) . ?
Fe1 S2 2.2591(16) . ?
Fe1 C501 1.814(6) . ?
Fe1 C500 1.799(6) . ?
Fe1 C502 1.800(5) . ?
Fe2 S1 2.2539(16) . ?
Fe2 S2 2.2689(17) . ?
Fe2 C504 1.791(5) . ?
Fe2 C503 1.784(7) . ?
Fe2 C505 1.805(7) . ?
S1 C7 1.840(5) . ?
S2 C9 1.846(5) . ?
O604 C504 1.155(6) . ?
N100 C7 1.435(7) . ?
N100 C9 1.451(7) . ?
N100 C31 1.476(7) . ?
O1 C29 1.442(6) . ?
O1 C30 1.339(7) . ?
O600 C501 1.133(7) . ?
O4 C28 1.441(7) . ?
O4 C42 1.351(6) . ?
O2 C30 1.206(7) . ?
O5 C32 1.352(7) . ?
O5 C17A 1.53(3) . ?
O5 C17B 1.41(3) . ?
O6 C36 1.441(7) . ?
O6 C38 1.345(7) . ?
O3 C42 1.197(7) . ?
O601 C502 1.135(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N2 C19 1.299(7) . ?
N2 C27 1.382(6) . ?
O603 C503 1.152(8) . ?
O602 C500 1.134(7) . ?
C15 C20 1.413(7) . ?
C15 C27 1.415(8) . ?
C15 C31 1.513(8) . ?
C16 C20 1.440(8) . ?
C16 C23 1.388(8) . ?
C16 C32 1.435(7) . ?
N1 C20 1.377(7) . ?
N1 C21 1.326(6) . ?
C19 C26 1.417(8) . ?
C19 C30 1.519(8) . ?
C21 C41 1.415(8) . ?
C21 C42 1.506(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C39 1.515(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(7) . ?
C24 C27 1.431(8) . ?
C24 C38 1.440(8) . ?
C26 H26 0.9500 . ?
C26 C38 1.364(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C41 1.356(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C39 1.522(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.516(8) . ?
C39 H39 1.0000 . ?
C41 H41 0.9500 . ?
O605 C505 1.145(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C20A 1.52(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C20A 1.55(3) . ?
C20A H20D 1.0000 . ?
C20A C202 1.55(2) . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C20B 1.55(3) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C212 C20B 1.479(19) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C211 C20B 1.54(3) . ?
C20B H20H 1.0000 . ?
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
Fe1 S1 C7 N100 -67.8(4) . . . . ?
Fe1 S2 C9 N100 68.3(4) . . . . ?
Fe2 S1 C7 N100 5.4(4) . . . . ?
Fe2 S2 C9 N100 -5.1(4) . . . . ?
O5 C32 C41 C21 -177.2(5) . . . . ?
O5 C17A C20A C201 -174(2) . . . . ?
O5 C17A C20A C202 -52(3) . . . . ?
O5 C17B C20B C212 51(2) . . . . ?
O5 C17B C20B C211 171(2) . . . . ?
O6 C36 C39 C22 64.6(6) . . . . ?
O6 C36 C39 C34 -171.4(5) . . . . ?
C7 N100 C9 S2 -71.8(5) . . . . ?
C7 N100 C31 C15 -66.3(6) . . . . ?
C9 N100 C7 S1 72.4(5) . . . . ?
C9 N100 C31 C15 66.6(6) . . . . ?
N2 C19 C26 C38 -0.4(8) . . . . ?
N2 C19 C30 O1 1.9(6) . . . . ?
N2 C19 C30 O2 -179.2(5) . . . . ?
C16 C23 C24 C27 0.7(7) . . . . ?
C16 C23 C24 C38 -177.0(4) . . . . ?
C16 C32 C41 C21 1.4(7) . . . . ?
N1 C21 C41 C32 -0.4(8) . . . . ?
N1 C21 C42 O4 168.1(4) . . . . ?
N1 C21 C42 O3 -11.7(7) . . . . ?
C19 N2 C27 C15 -179.4(4) . . . . ?
C19 N2 C27 C24 -1.7(6) . . . . ?
C19 C26 C38 O6 177.9(5) . . . . ?
C19 C26 C38 C24 -1.6(7) . . . . ?
C20 C15 C27 N2 178.3(4) . . . . ?
C20 C15 C27 C24 0.5(7) . . . . ?
C20 C15 C31 N100 92.6(6) . . . . ?
C20 C16 C23 C24 -1.1(7) . . . . ?
C20 C16 C32 O5 177.4(4) . . . . ?
C20 C16 C32 C41 -1.4(7) . . . . ?
C20 N1 C21 C41 -0.7(7) . . . . ?
C20 N1 C21 C42 -177.4(4) . . . . ?
C21 N1 C20 C15 178.2(4) . . . . ?
C21 N1 C20 C16 0.7(6) . . . . ?
C23 C16 C20 C15 1.2(7) . . . . ?
C23 C16 C20 N1 178.6(4) . . . . ?
C23 C16 C32 O5 -0.8(7) . . . . ?
C23 C16 C32 C41 -179.6(5) . . . . ?
C23 C24 C27 N2 -178.1(4) . . . . ?
C23 C24 C27 C15 -0.4(7) . . . . ?
C23 C24 C38 O6 0.1(7) . . . . ?
C23 C24 C38 C26 179.7(5) . . . . ?
C26 C19 C30 O1 178.9(4) . . . . ?
C26 C19 C30 O2 -2.2(7) . . . . ?
C27 N2 C19 C26 2.1(7) . . . . ?
C27 N2 C19 C30 178.7(4) . . . . ?
C27 C15 C20 C16 -0.9(7) . . . . ?
C27 C15 C20 N1 -178.4(4) . . . . ?
C27 C15 C31 N100 -90.2(6) . . . . ?
C27 C24 C38 O6 -177.7(4) . . . . ?
C27 C24 C38 C26 1.9(7) . . . . ?
C28 O4 C42 O3 6.7(7) . . . . ?
C28 O4 C42 C21 -173.1(4) . . . . ?
C29 O1 C30 O2 2.3(7) . . . . ?
C29 O1 C30 C19 -178.8(4) . . . . ?
C30 C19 C26 C38 -177.1(4) . . . . ?
C31 N100 C7 S1 -154.2(4) . . . . ?
C31 N100 C9 S2 154.5(4) . . . . ?
C31 C15 C20 C16 176.4(4) . . . . ?
C31 C15 C20 N1 -1.2(6) . . . . ?
C31 C15 C27 N2 1.0(6) . . . . ?
C31 C15 C27 C24 -176.7(4) . . . . ?
C32 O5 C17A C20A -179.6(14) . . . . ?
C32 O5 C17B C20B 165.0(13) . . . . ?
C32 C16 C20 C15 -177.1(4) . . . . ?
C32 C16 C20 N1 0.3(7) . . . . ?
C32 C16 C23 C24 177.1(4) . . . . ?
C36 O6 C38 C24 175.5(4) . . . . ?
C36 O6 C38 C26 -4.1(7) . . . . ?
C38 O6 C36 C39 -168.6(4) . . . . ?
C38 C24 C27 N2 -0.3(7) . . . . ?
C38 C24 C27 C15 177.4(4) . . . . ?
C41 C21 C42 O4 -8.8(6) . . . . ?
C41 C21 C42 O3 171.4(5) . . . . ?
C42 C21 C41 C32 176.2(4) . . . . ?
C17A O5 C32 C16 179.2(16) . . . . ?
C17A O5 C32 C41 -2.1(17) . . . . ?
C17B O5 C32 C16 -171.7(14) . . . . ?
C17B O5 C32 C41 7.0(15) . . . . ?
