#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:33:27 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564613.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_1564613
loop_
_publ_author_name
'Kerns, Spencer A.'
'Seo, Junhyeok'
'Lynch, Vincent M.'
'Shearer, Jason'
'Goralski, Sean T.'
'Sullivan, Eileen R.'
'Rose, Michael J.'
_publ_section_title
;
 Scaffold-based [Fe]-hydrogenase model: H₂ activation initiates
 Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              12838
_journal_page_last               12846
_journal_paper_doi               10.1039/d0sc03154b
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C56 H46 Br4 Cl4 Fe2 N2 S2'
_chemical_formula_weight         1384.21
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.038(6)
_cell_angle_beta                 102.343(7)
_cell_angle_gamma                110.942(6)
_cell_formula_units_Z            1
_cell_length_a                   8.769(3)
_cell_length_b                   11.132(3)
_cell_length_c                   15.368(5)
_cell_measurement_reflns_used    3233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.58
_cell_volume                     1346.3(7)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+1.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             7326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03154b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1564612--1564614.cif.'
_cod_database_code               1564613
_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.
;
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
C1 C 0.3386(3) 0.7124(3) 0.30041(19) 0.0132(5) Uani 1 1 d . U . . .
C2 C 0.3849(3) 0.6421(3) 0.23890(19) 0.0133(5) Uani 1 1 d . U . . .
H2 H 0.5007 0.6676 0.2394 0.016 Uiso 1 1 calc R U . . .
C3 C 0.2625(3) 0.5342(3) 0.17626(18) 0.0125(5) Uani 1 1 d . U . . .
C4 C 0.0934(4) 0.5001(3) 0.1760(2) 0.0176(6) Uani 1 1 d . U . . .
H4 H 0.0086 0.4267 0.1342 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0472(4) 0.5722(3) 0.2363(2) 0.0188(6) Uani 1 1 d . U . . .
H5 H -0.0689 0.5488 0.2345 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1684(4) 0.6777(3) 0.2989(2) 0.0161(6) Uani 1 1 d . U . . .
H6 H 0.1363 0.7261 0.3405 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4286(3) 0.3996(3) 0.13528(19) 0.0136(5) Uani 1 1 d . U . . .
C7 C 0.3066(3) 0.4579(3) 0.10834(19) 0.0144(5) Uani 1 1 d . U . . .
C8 C 0.2287(4) 0.4401(3) 0.0183(2) 0.0202(6) Uani 1 1 d . U . . .
H8 H 0.1473 0.4771 0.0003 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2663(4) 0.3679(3) -0.0490(2) 0.0246(7) Uani 1 1 d . U . . .
H9 H 0.2120 0.3593 -0.1110 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3781(4) 0.3114(3) -0.0258(2) 0.0233(7) Uani 1 1 d . U . . .
H10 H 0.4010 0.2627 -0.0717 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4624(4) 0.3239(3) 0.0667(2) 0.0173(6) Uani 1 1 d . U . . .
C12 C 0.5722(4) 0.2621(3) 0.0922(2) 0.0200(6) Uani 1 1 d . U . . .
H12 H 0.5903 0.2092 0.0467 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6572(4) 0.2751(3) 0.1825(2) 0.0175(6) Uani 1 1 d . U . . .
C14 C 0.7661(4) 0.2079(3) 0.2087(2) 0.0220(6) Uani 1 1 d . U . . .
H14 H 0.7812 0.1516 0.1641 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8481(4) 0.2239(3) 0.2967(2) 0.0233(7) Uani 1 1 d . U . . .
H15 H 0.9172 0.1762 0.3135 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8324(4) 0.3108(3) 0.3642(2) 0.0185(6) Uani 1 1 d . U . . .
H16 H 0.8949 0.3230 0.4252 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7300(3) 0.3771(3) 0.34344(19) 0.0135(5) Uani 1 1 d . U . . .
C18 C 0.6323(3) 0.3568(3) 0.25111(19) 0.0138(5) Uani 1 1 d . U . . .
C19 C 0.5134(3) 0.4123(3) 0.22562(19) 0.0133(5) Uani 1 1 d . U . . .
H19 H 0.4893 0.4604 0.2714 0.016 Uiso 1 1 calc R U . . .
C21 C 0.7267(3) 0.4746(3) 0.41489(19) 0.0130(5) Uani 1 1 d . U . . .
C22 C 0.7464(3) 0.6002(3) 0.39976(19) 0.0133(5) Uani 1 1 d . U . . .
H22 H 0.7604 0.6206 0.3425 0.016 Uiso 1 1 calc R U . . .
C23 C 0.7285(3) 0.6677(3) 0.54332(19) 0.0145(5) Uani 1 1 d . U . . .
C24 C 0.7159(4) 0.5461(3) 0.5646(2) 0.0177(6) Uani 1 1 d . U . . .
H24 H 0.7087 0.5293 0.6235 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7139(4) 0.4494(3) 0.5006(2) 0.0155(6) Uani 1 1 d . U . . .
H25 H 0.7037 0.3662 0.5152 0.019 Uiso 1 1 calc R U . . .
C26 C 0.4692(4) 0.9824(3) 0.3376(3) 0.0311(8) Uani 1 1 d . U . . .
H26A H 0.5003 0.9837 0.2800 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5436 1.0638 0.3798 0.047 Uiso 1 1 calc R U . . .
H26C H 0.3515 0.9744 0.3272 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7226(4) 0.7725(3) 0.6086(2) 0.0199(6) Uani 1 1 d . U . . .
H27A H 0.8261 0.8511 0.6192 0.030 Uiso 1 1 calc R U . . .
H27B H 0.7138 0.7423 0.6660 0.030 Uiso 1 1 calc R U . . .
H27C H 0.6241 0.7930 0.5836 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0916(7) 0.9107(6) 0.1079(4) 0.0689(16) Uani 1 1 d . U . . .
H28A H 1.0652 0.8744 0.1619 0.083 Uiso 1 1 calc R U . . .
H28B H 0.9841 0.8795 0.0596 0.083 Uiso 1 1 calc R U . . .
N1 N 0.7468(3) 0.6942(2) 0.46112(16) 0.0126(4) Uani 1 1 d . U . . .
S1 S 0.49171(9) 0.84569(7) 0.38479(5) 0.01518(14) Uani 1 1 d . U . . .
Fe1 Fe 0.80240(5) 0.87526(4) 0.41496(3) 0.01199(10) Uani 1 1 d . U . . .
Br1 Br 1.13190(3) 0.91433(3) 0.48652(2) 0.01566(8) Uani 1 1 d . U . . .
Br2 Br 0.83130(4) 0.87222(3) 0.26351(2) 0.01951(9) Uani 1 1 d . U . . .
Cl1 Cl 1.2258(3) 0.8479(3) 0.07225(16) 0.1435(11) Uani 1 1 d . U . . .
Cl2 Cl 1.1670(3) 1.08099(17) 0.13483(14) 0.1158(8) Uani 1 1 d . U . . .
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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 120.2(3) . . ?
C2 C1 S1 121.9(2) . . ?
C6 C1 S1 117.9(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C7 119.2(3) . . ?
C2 C3 C7 122.2(2) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C19 C20 C11 118.5(3) . . ?
C19 C20 C7 122.6(3) . . ?
C11 C20 C7 118.9(3) . . ?
C8 C7 C20 118.8(3) . . ?
C8 C7 C3 119.7(3) . . ?
C20 C7 C3 121.5(2) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 C20 119.3(3) . . ?
C10 C11 C20 119.1(3) . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 C18 119.0(3) . . ?
C14 C13 C18 119.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C21 119.7(3) . . ?
C18 C17 C21 120.8(2) . . ?
C19 C18 C13 118.5(3) . . ?
C19 C18 C17 123.0(3) . . ?
C13 C18 C17 118.6(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C25 C21 C22 116.6(3) . . ?
C25 C21 C17 122.8(3) . . ?
C22 C21 C17 120.5(2) . . ?
N1 C22 C21 124.1(3) . . ?
N1 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N1 C23 C24 120.0(3) . . ?
N1 C23 C27 117.7(3) . . ?
C24 C23 C27 122.3(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C21 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C21 C25 H25 120.1 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1 C28 Cl2 115.9(3) . . ?
Cl1 C28 H28A 108.3 . . ?
Cl2 C28 H28A 108.3 . . ?
Cl1 C28 H28B 108.3 . . ?
Cl2 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C22 N1 C23 119.0(2) . . ?
C22 N1 Fe1 111.78(18) . . ?
C23 N1 Fe1 128.88(19) . . ?
C1 S1 C26 100.97(15) . . ?
C1 S1 Fe1 118.26(9) . . ?
C26 S1 Fe1 108.14(12) . . ?
N1 Fe1 Br2 115.94(7) . . ?
N1 Fe1 Br1 123.61(7) . 2_776 ?
Br2 Fe1 Br1 120.08(2) . 2_776 ?
N1 Fe1 S1 90.57(6) . . ?
Br2 Fe1 S1 99.43(2) . . ?
Br1 Fe1 S1 86.53(2) 2_776 . ?
N1 Fe1 Br1 85.07(6) . . ?
Br2 Fe1 Br1 93.31(2) . . ?
Br1 Fe1 Br1 85.875(18) 2_776 . ?
S1 Fe1 Br1 167.18(2) . . ?
Fe1 Br1 Fe1 94.124(17) 2_776 . ?
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
C1 C2 1.390(4) . ?
C1 C6 1.396(4) . ?
C1 S1 1.783(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C7 1.487(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C20 C19 1.396(4) . ?
C20 C11 1.437(4) . ?
C20 C7 1.446(4) . ?
C7 C8 1.369(4) . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.347(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(4) . ?
C13 C18 1.436(4) . ?
C14 C15 1.352(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.444(4) . ?
C17 C21 1.487(4) . ?
C18 C19 1.397(4) . ?
C19 H19 0.9500 . ?
C21 C25 1.390(4) . ?
C21 C22 1.393(4) . ?
C22 N1 1.344(4) . ?
C22 H22 0.9500 . ?
C23 N1 1.352(4) . ?
C23 C24 1.392(4) . ?
C23 C27 1.494(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 S1 1.797(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Cl1 1.723(6) . ?
C28 Cl2 1.747(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N1 Fe1 2.121(2) . ?
S1 Fe1 2.5569(11) . ?
Fe1 Br2 2.3932(8) . ?
Fe1 Br1 2.4799(7) 2_776 ?
Fe1 Br1 2.7215(9) . ?
Br1 Fe1 2.4799(7) 2_776 ?
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
C6 C1 C2 C3 -1.5(4) . . . . ?
S1 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C7 178.9(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C7 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
S1 C1 C6 C5 -177.9(2) . . . . ?
C19 C20 C7 C8 -179.7(3) . . . . ?
C11 C20 C7 C8 -0.7(4) . . . . ?
C19 C20 C7 C3 -0.8(4) . . . . ?
C11 C20 C7 C3 178.3(3) . . . . ?
C4 C3 C7 C8 52.9(4) . . . . ?
C2 C3 C7 C8 -125.0(3) . . . . ?
C4 C3 C7 C20 -126.0(3) . . . . ?
C2 C3 C7 C20 56.0(4) . . . . ?
C20 C7 C8 C9 -0.9(4) . . . . ?
C3 C7 C8 C9 -179.9(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 177.2(3) . . . . ?
C9 C10 C11 C20 -1.0(5) . . . . ?
C19 C20 C11 C12 2.4(4) . . . . ?
C7 C20 C11 C12 -176.6(3) . . . . ?
C19 C20 C11 C10 -179.3(3) . . . . ?
C7 C20 C11 C10 1.6(4) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C20 C11 C12 C13 -2.7(4) . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
C11 C12 C13 C18 -1.0(4) . . . . ?
C12 C13 C14 C15 179.2(3) . . . . ?
C18 C13 C14 C15 -1.7(4) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C14 C15 C16 C17 2.5(5) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C16 C17 C21 -175.5(3) . . . . ?
C12 C13 C18 C19 4.9(4) . . . . ?
C14 C13 C18 C19 -174.1(3) . . . . ?
C12 C13 C18 C17 -175.6(3) . . . . ?
C14 C13 C18 C17 5.3(4) . . . . ?
C16 C17 C18 C19 174.3(3) . . . . ?
C21 C17 C18 C19 -8.9(4) . . . . ?
C16 C17 C18 C13 -5.1(4) . . . . ?
C21 C17 C18 C13 171.6(2) . . . . ?
C11 C20 C19 C18 1.6(4) . . . . ?
C7 C20 C19 C18 -179.4(3) . . . . ?
C13 C18 C19 C20 -5.3(4) . . . . ?
C17 C18 C19 C20 175.3(3) . . . . ?
C16 C17 C21 C25 -46.9(4) . . . . ?
C18 C17 C21 C25 136.4(3) . . . . ?
C16 C17 C21 C22 129.4(3) . . . . ?
C18 C17 C21 C22 -47.3(4) . . . . ?
C25 C21 C22 N1 -2.7(4) . . . . ?
C17 C21 C22 N1 -179.2(2) . . . . ?
N1 C23 C24 C25 -3.1(4) . . . . ?
C27 C23 C24 C25 176.9(3) . . . . ?
C23 C24 C25 C21 0.9(4) . . . . ?
C22 C21 C25 C24 1.9(4) . . . . ?
C17 C21 C25 C24 178.3(3) . . . . ?
C21 C22 N1 C23 0.5(4) . . . . ?
C21 C22 N1 Fe1 174.8(2) . . . . ?
C24 C23 N1 C22 2.4(4) . . . . ?
C27 C23 N1 C22 -177.6(2) . . . . ?
C24 C23 N1 Fe1 -170.8(2) . . . . ?
C27 C23 N1 Fe1 9.2(4) . . . . ?
C2 C1 S1 C26 104.2(3) . . . . ?
C6 C1 S1 C26 -77.4(3) . . . . ?
C2 C1 S1 Fe1 -13.5(3) . . . . ?
C6 C1 S1 Fe1 164.97(19) . . . . ?
