#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106972.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_7106972
loop_
_publ_author_name
'Maryline Beyler'
'Salah Ezzaher'
'Michael Karnahl'
'Marie-Pierre Santoni'
'Reiner Lomoth'
'Sascha Ott'
_publ_section_title
;
 Pentacoordinate iron complexes as functional models of the distal iron in
 [FeFe] hydrogenases
;
_journal_issue                   42
_journal_name_full               Chem.Commun.
_journal_page_first              11662
_journal_page_last               11664
_journal_paper_doi               10.1039/c1cc14449a
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C39 H41 Fe N O3 P2 S2'
_chemical_formula_sum            'C39 H41 Fe N O3 P2 S2'
_chemical_formula_weight         753.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.761(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8541(8)
_cell_length_b                   21.4065(10)
_cell_length_c                   20.3977(10)
_cell_measurement_reflns_used    10286
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.22
_cell_volume                     7322.1(6)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2 (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            139249
_diffrn_reflns_theta_full        31.16
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         22443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                11221
_reflns_number_total             22443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc14449a.txt
_cod_data_source_block           smp16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (108 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (160
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (254 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.073058(18) 0.152803(14) 0.856767(15) 0.01815(7) Uani 1 1 d .
P1 P -0.05442(3) 0.14953(3) 0.81936(3) 0.01791(12) Uani 1 1 d .
P2 P 0.09653(3) 0.07438(3) 0.79076(3) 0.01838(13) Uani 1 1 d .
S1 S 0.03742(3) 0.19774(3) 0.94552(3) 0.02451(13) Uani 1 1 d .
S2 S 0.19035(3) 0.13388(3) 0.90901(3) 0.02159(13) Uani 1 1 d .
N1 N -0.04438(10) 0.07971(8) 0.70648(8) 0.0180(4) Uani 1 1 d .
O1 O 0.10863(9) 0.25023(7) 0.76675(8) 0.0315(4) Uani 1 1 d .
O2 O -0.13347(8) 0.14979(7) 0.58424(7) 0.0224(3) Uani 1 1 d .
O3 O -0.07082(8) 0.07352(7) 0.52413(7) 0.0254(4) Uani 1 1 d .
C1 C 0.09312(12) 0.20979(10) 0.80186(11) 0.0223(5) Uani 1 1 d .
C2 C 0.12182(13) 0.19827(10) 1.00249(10) 0.0213(5) Uani 1 1 d .
C3 C 0.12184(14) 0.22623(10) 1.06504(11) 0.0263(5) Uani 1 1 d .
H3 H 0.0746 0.2452 1.0774 0.032 Uiso 1 1 calc R
C4 C 0.19001(13) 0.22627(10) 1.10831(11) 0.0269(6) Uani 1 1 d .
H4 H 0.1895 0.2451 1.1505 0.032 Uiso 1 1 calc R
C5 C 0.25986(14) 0.19881(10) 1.09059(11) 0.0254(5) Uani 1 1 d .
H5 H 0.3069 0.1995 1.1205 0.030 Uiso 1 1 calc R
C6 C 0.26096(13) 0.17080(10) 1.03017(10) 0.0224(5) Uani 1 1 d .
H6 H 0.3086 0.1521 1.0184 0.027 Uiso 1 1 calc R
C7 C 0.19154(13) 0.16975(9) 0.98565(10) 0.0187(5) Uani 1 1 d .
C8 C -0.11173(12) 0.08633(9) 0.85217(10) 0.0181(5) Uani 1 1 d .
C9 C -0.18555(12) 0.06789(10) 0.82168(11) 0.0240(5) Uani 1 1 d .
H9 H -0.2092 0.0908 0.7849 0.029 Uiso 1 1 calc R
C10 C -0.22511(14) 0.01673(11) 0.84406(11) 0.0307(6) Uani 1 1 d .
H10 H -0.2755 0.0047 0.8227 0.037 Uiso 1 1 calc R
C11 C -0.19098(14) -0.01682(11) 0.89763(11) 0.0298(6) Uani 1 1 d .
H11 H -0.2176 -0.0524 0.9127 0.036 Uiso 1 1 calc R
C12 C -0.11814(14) 0.00132(11) 0.92933(11) 0.0283(6) Uani 1 1 d .
H12 H -0.0953 -0.0214 0.9666 0.034 Uiso 1 1 calc R
C13 C -0.07828(13) 0.05267(10) 0.90683(10) 0.0239(5) Uani 1 1 d .
H13 H -0.0282 0.0649 0.9286 0.029 Uiso 1 1 calc R
C14 C -0.11214(12) 0.22117(10) 0.82798(10) 0.0192(5) Uani 1 1 d .
C15 C -0.09294(13) 0.27490(10) 0.79412(11) 0.0294(6) Uani 1 1 d .
H15 H -0.0502 0.2740 0.7671 0.035 Uiso 1 1 calc R
C16 C -0.13613(14) 0.32982(11) 0.79983(13) 0.0348(6) Uani 1 1 d .
H16 H -0.1233 0.3661 0.7762 0.042 Uiso 1 1 calc R
C17 C -0.19755(14) 0.33174(11) 0.83978(12) 0.0335(6) Uani 1 1 d .
H17 H -0.2263 0.3694 0.8441 0.040 Uiso 1 1 calc R
C18 C -0.21702(14) 0.27926(12) 0.87323(12) 0.0343(6) Uani 1 1 d .
H18 H -0.2597 0.2806 0.9003 0.041 Uiso 1 1 calc R
C19 C -0.17444(13) 0.22394(11) 0.86774(11) 0.0269(5) Uani 1 1 d .
H19 H -0.1881 0.1879 0.8913 0.032 Uiso 1 1 calc R
C20 C 0.07377(13) -0.00239(10) 0.82339(10) 0.0206(5) Uani 1 1 d .
C21 C 0.11539(13) -0.02252(10) 0.88263(11) 0.0265(5) Uani 1 1 d .
H21 H 0.1570 0.0026 0.9036 0.032 Uiso 1 1 calc R
C22 C 0.09620(14) -0.07881(11) 0.91078(12) 0.0328(6) Uani 1 1 d .
H22 H 0.1253 -0.0925 0.9505 0.039 Uiso 1 1 calc R
C23 C 0.03459(15) -0.11527(11) 0.88111(12) 0.0354(6) Uani 1 1 d .
H23 H 0.0214 -0.1537 0.9007 0.042 Uiso 1 1 calc R
C24 C -0.00753(14) -0.09562(11) 0.82307(12) 0.0330(6) Uani 1 1 d .
H24 H -0.0498 -0.1206 0.8029 0.040 Uiso 1 1 calc R
C25 C 0.01167(13) -0.03962(10) 0.79417(11) 0.0269(6) Uani 1 1 d .
H25 H -0.0175 -0.0265 0.7543 0.032 Uiso 1 1 calc R
C26 C 0.19746(12) 0.06748(10) 0.76474(10) 0.0204(5) Uani 1 1 d .
C27 C 0.24271(14) 0.01298(11) 0.77013(11) 0.0296(6) Uani 1 1 d .
H27 H 0.2225 -0.0231 0.7899 0.036 Uiso 1 1 calc R
C28 C 0.31733(14) 0.01090(11) 0.74672(12) 0.0368(7) Uani 1 1 d .
H28 H 0.3482 -0.0262 0.7518 0.044 Uiso 1 1 calc R
C29 C 0.34691(14) 0.06177(11) 0.71632(11) 0.0311(6) Uani 1 1 d .
H29 H 0.3976 0.0597 0.6998 0.037 Uiso 1 1 calc R
C30 C 0.30257(13) 0.11608(11) 0.70990(11) 0.0287(6) Uani 1 1 d .
H30 H 0.3224 0.1514 0.6885 0.034 Uiso 1 1 calc R
C31 C 0.22924(13) 0.11899(10) 0.73474(11) 0.0267(6) Uani 1 1 d .
H31 H 0.1999 0.1569 0.7313 0.032 Uiso 1 1 calc R
C32 C -0.07398(12) 0.13933(10) 0.72927(9) 0.0203(5) Uani 1 1 d .
H32A H -0.1322 0.1419 0.7166 0.024 Uiso 1 1 calc R
H32B H -0.0483 0.1738 0.7070 0.024 Uiso 1 1 calc R
C33 C 0.04245(12) 0.07677(10) 0.70792(10) 0.0201(5) Uani 1 1 d .
H33A H 0.0608 0.1137 0.6844 0.024 Uiso 1 1 calc R
H33B H 0.0567 0.0391 0.6835 0.024 Uiso 1 1 calc R
C34 C -0.08474(12) 0.05954(10) 0.64244(10) 0.0201(5) Uani 1 1 d .
H34A H -0.1426 0.0556 0.6465 0.024 Uiso 1 1 calc R
H34B H -0.0646 0.0177 0.6319 0.024 Uiso 1 1 calc R
C35 C -0.07304(13) 0.10375(10) 0.58525(10) 0.0210(5) Uani 1 1 d .
H35 H -0.0207 0.1253 0.5958 0.025 Uiso 1 1 calc R
C36 C -0.11999(14) 0.20215(11) 0.54287(12) 0.0359(6) Uani 1 1 d .
H36A H -0.1276 0.1895 0.4960 0.043 Uiso 1 1 calc R
H36B H -0.0647 0.2176 0.5527 0.043 Uiso 1 1 calc R
C37 C -0.17826(15) 0.25276(10) 0.55580(12) 0.0398(7) Uani 1 1 d .
H37A H -0.2328 0.2373 0.5453 0.060 Uiso 1 1 calc R
H37B H -0.1696 0.2891 0.5282 0.060 Uiso 1 1 calc R
H37C H -0.1704 0.2648 0.6023 0.060 Uiso 1 1 calc R
C38 C -0.14078(14) 0.03854(12) 0.50144(12) 0.0375(7) Uani 1 1 d .
H38A H -0.1883 0.0659 0.4981 0.045 Uiso 1 1 calc R
H38B H -0.1492 0.0042 0.5325 0.045 Uiso 1 1 calc R
C39 C -0.12759(14) 0.01256(11) 0.43465(11) 0.0373(7) Uani 1 1 d .
H39A H -0.1197 0.0470 0.4044 0.056 Uiso 1 1 calc R
H39B H -0.1742 -0.0120 0.4175 0.056 Uiso 1 1 calc R
H39C H -0.0802 -0.0143 0.4387 0.056 Uiso 1 1 calc R
Fe2 Fe 0.370333(17) 0.427354(14) 0.822892(14) 0.01604(7) Uani 1 1 d .
P3 P 0.32232(3) 0.36660(3) 0.89734(3) 0.01710(12) Uani 1 1 d .
P4 P 0.46665(3) 0.35876(3) 0.81674(3) 0.01679(12) Uani 1 1 d .
S3 S 0.30748(3) 0.50521(2) 0.86324(3) 0.01889(12) Uani 1 1 d .
S4 S 0.43544(3) 0.49386(2) 0.76569(3) 0.01916(12) Uani 1 1 d .
N2 N 0.39465(10) 0.25482(7) 0.86934(8) 0.0173(4) Uani 1 1 d .
O4 O 0.26616(9) 0.37389(7) 0.71810(7) 0.0293(4) Uani 1 1 d .
O5 O 0.42563(9) 0.10783(7) 0.96036(7) 0.0267(4) Uani 1 1 d .
O6 O 0.52443(8) 0.15701(7) 0.90584(7) 0.0213(3) Uani 1 1 d .
C40 C 0.30952(13) 0.39408(10) 0.76088(11) 0.0198(5) Uani 1 1 d .
C41 C 0.33484(12) 0.57186(10) 0.82165(10) 0.0176(5) Uani 1 1 d .
C42 C 0.29923(12) 0.63015(9) 0.83107(10) 0.0202(5) Uani 1 1 d .
H42 H 0.2613 0.6343 0.8622 0.024 Uiso 1 1 calc R
C43 C 0.31940(13) 0.68141(10) 0.79502(11) 0.0254(5) Uani 1 1 d .
H43 H 0.2951 0.7207 0.8013 0.030 Uiso 1 1 calc R
C44 C 0.37543(13) 0.67556(10) 0.74949(11) 0.0249(5) Uani 1 1 d .
H44 H 0.3889 0.7109 0.7248 0.030 Uiso 1 1 calc R
C45 C 0.41145(13) 0.61880(10) 0.74008(10) 0.0217(5) Uani 1 1 d .
H45 H 0.4496 0.6153 0.7090 0.026 Uiso 1 1 calc R
C46 C 0.39184(12) 0.56632(9) 0.77641(10) 0.0176(5) Uani 1 1 d .
C47 C 0.21839(12) 0.37581(9) 0.91304(10) 0.0188(5) Uani 1 1 d .
C48 C 0.19391(13) 0.36822(11) 0.97554(11) 0.0296(6) Uani 1 1 d .
H48 H 0.2324 0.3636 1.0126 0.035 Uiso 1 1 calc R
C49 C 0.11359(15) 0.36743(11) 0.98381(12) 0.0368(7) Uani 1 1 d .
H49 H 0.0975 0.3632 1.0269 0.044 Uiso 1 1 calc R
C50 C 0.05607(14) 0.37268(11) 0.93086(12) 0.0326(6) Uani 1 1 d .
H50 H 0.0010 0.3709 0.9371 0.039 Uiso 1 1 calc R
C51 C 0.08044(13) 0.38058(10) 0.86838(12) 0.0280(6) Uani 1 1 d .
H51 H 0.0418 0.3846 0.8314 0.034 Uiso 1 1 calc R
C52 C 0.16043(13) 0.38270(10) 0.85978(11) 0.0235(5) Uani 1 1 d .
H52 H 0.1763 0.3889 0.8169 0.028 Uiso 1 1 calc R
C53 C 0.37964(12) 0.36421(9) 0.97826(10) 0.0172(5) Uani 1 1 d .
C54 C 0.38249(13) 0.31066(10) 1.01753(10) 0.0218(5) Uani 1 1 d .
H54 H 0.3512 0.2753 1.0036 0.026 Uiso 1 1 calc R
C55 C 0.43078(13) 0.30874(10) 1.07676(10) 0.0248(5) Uani 1 1 d .
H55 H 0.4327 0.2720 1.1030 0.030 Uiso 1 1 calc R
C56 C 0.47607(13) 0.36009(10) 1.09778(10) 0.0249(5) Uani 1 1 d .
H56 H 0.5095 0.3585 1.1381 0.030 Uiso 1 1 calc R
C57 C 0.47265(13) 0.41402(10) 1.05992(10) 0.0241(5) Uani 1 1 d .
H57 H 0.5028 0.4497 1.0749 0.029 Uiso 1 1 calc R
C58 C 0.42534(12) 0.41602(10) 1.00036(10) 0.0201(5) Uani 1 1 d .
H58 H 0.4239 0.4529 0.9743 0.024 Uiso 1 1 calc R
C59 C 0.52238(12) 0.35834(9) 0.74444(10) 0.0180(5) Uani 1 1 d .
C60 C 0.48301(13) 0.36724(10) 0.68155(10) 0.0236(5) Uani 1 1 d .
H60 H 0.4273 0.3754 0.6768 0.028 Uiso 1 1 calc R
C61 C 0.52399(14) 0.36437(11) 0.62615(11) 0.0307(6) Uani 1 1 d .
H61 H 0.4964 0.3702 0.5836 0.037 Uiso 1 1 calc R
C62 C 0.60490(14) 0.35305(10) 0.63278(11) 0.0283(6) Uani 1 1 d .
H62 H 0.6331 0.3510 0.5948 0.034 Uiso 1 1 calc R
C63 C 0.64527(13) 0.34464(10) 0.69470(11) 0.0239(5) Uani 1 1 d .
H63 H 0.7012 0.3375 0.6992 0.029 Uiso 1 1 calc R
C64 C 0.60381(12) 0.34673(9) 0.75013(10) 0.0202(5) Uani 1 1 d .
H64 H 0.6315 0.3401 0.7925 0.024 Uiso 1 1 calc R
C65 C 0.54398(12) 0.36664(10) 0.88520(10) 0.0174(5) Uani 1 1 d .
C66 C 0.58446(12) 0.42354(10) 0.89271(10) 0.0212(5) Uani 1 1 d .
H66 H 0.5725 0.4561 0.8617 0.025 Uiso 1 1 calc R
C67 C 0.64182(12) 0.43250(10) 0.94517(10) 0.0239(5) Uani 1 1 d .
H67 H 0.6701 0.4709 0.9494 0.029 Uiso 1 1 calc R
C68 C 0.65833(13) 0.38593(11) 0.99166(11) 0.0257(5) Uani 1 1 d .
H68 H 0.6974 0.3925 1.0279 0.031 Uiso 1 1 calc R
C69 C 0.61749(13) 0.32963(10) 0.98493(11) 0.0244(5) Uani 1 1 d .
H69 H 0.6281 0.2978 1.0171 0.029 Uiso 1 1 calc R
C70 C 0.56117(12) 0.31956(10) 0.93151(10) 0.0210(5) Uani 1 1 d .
H70 H 0.5344 0.2805 0.9266 0.025 Uiso 1 1 calc R
C71 C 0.31674(12) 0.28387(9) 0.87159(10) 0.0182(5) Uani 1 1 d .
H71A H 0.2866 0.2602 0.9026 0.022 Uiso 1 1 calc R
H71B H 0.2868 0.2811 0.8274 0.022 Uiso 1 1 calc R
C72 C 0.43752(12) 0.27569(9) 0.81460(10) 0.0190(5) Uani 1 1 d .
H72A H 0.4036 0.2677 0.7729 0.023 Uiso 1 1 calc R
H72B H 0.4863 0.2500 0.8139 0.023 Uiso 1 1 calc R
C73 C 0.39119(12) 0.18584(9) 0.87419(10) 0.0210(5) Uani 1 1 d .
H73A H 0.4044 0.1670 0.8323 0.025 Uiso 1 1 calc R
H73B H 0.3365 0.1728 0.8817 0.025 Uiso 1 1 calc R
C74 C 0.44954(12) 0.16301(10) 0.93040(10) 0.0215(5) Uani 1 1 d .
H74 H 0.4544 0.1964 0.9648 0.026 Uiso 1 1 calc R
C75 C 0.40786(15) 0.05556(10) 0.91708(13) 0.0387(7) Uani 1 1 d .
H75A H 0.4574 0.0390 0.9012 0.046 Uiso 1 1 calc R
H75B H 0.3712 0.0684 0.8784 0.046 Uiso 1 1 calc R
C76 C 0.36958(17) 0.00697(12) 0.95597(15) 0.0615(9) Uani 1 1 d .
H76A H 0.4063 -0.0050 0.9943 0.092 Uiso 1 1 calc R
H76B H 0.3570 -0.0298 0.9283 0.092 Uiso 1 1 calc R
H76C H 0.3204 0.0238 0.9709 0.092 Uiso 1 1 calc R
C77 C 0.58740(13) 0.14744(11) 0.95776(11) 0.0312(6) Uani 1 1 d .
H77A H 0.5729 0.1132 0.9869 0.037 Uiso 1 1 calc R
H77B H 0.5954 0.1859 0.9846 0.037 Uiso 1 1 calc R
C78 C 0.66144(14) 0.13153(16) 0.92896(13) 0.0703(11) Uani 1 1 d .
H78A H 0.6538 0.0926 0.9039 0.105 Uiso 1 1 calc R
H78B H 0.7048 0.1262 0.9643 0.105 Uiso 1 1 calc R
H78C H 0.6750 0.1652 0.8995 0.105 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 FE1 S1 108.47(7) y
C1 FE1 S2 102.85(7) y
S1 FE1 S2 89.32(2) y
C1 FE1 P1 92.62(7) y
S1 FE1 P1 87.79(2) y
S2 FE1 P1 164.38(3) y
C1 FE1 P2 94.78(7) y
S1 FE1 P2 156.69(3) y
S2 FE1 P2 87.01(2) y
P1 FE1 P2 89.59(2) y
C8 P1 C14 106.2(1) y
C8 P1 C32 103.22(9) y
C14 P1 C32 98.68(9) y
C8 P1 FE1 115.38(7) y
C14 P1 FE1 116.58(7) y
C32 P1 FE1 114.71(7) y
C20 P2 C26 105.48(10) y
C20 P2 C33 104.89(10) y
C26 P2 C33 97.16(9) y
C20 P2 FE1 113.81(7) y
C26 P2 FE1 117.64(7) y
C33 P2 FE1 115.84(7) y
C2 S1 FE1 106.32(8) y
C7 S2 FE1 106.52(8) y
C33 N1 C32 113.80(16) y
C33 N1 C34 112.14(16) y
C32 N1 C34 113.27(16) y
C35 O2 C36 113.33(16) y
C35 O3 C38 115.57(16) y
O1 C1 FE1 176.9(2) y
C7 C2 C3 119.0(2) y
C7 C2 S1 118.88(16) y
C3 C2 S1 122.15(17) y
C4 C3 C2 120.3(2) y
C4 C3 H3 119.8 ?
C2 C3 H3 119.8 ?
C3 C4 C5 120.3(2) y
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C6 C5 C4 120.3(2) y
C6 C5 H5 119.9 ?
C4 C5 H5 119.9 ?
C5 C6 C7 120.1(2) y
C5 C6 H6 120 ?
C7 C6 H6 120 ?
C2 C7 C6 120.0(2) y
C2 C7 S2 118.66(16) y
C6 C7 S2 121.37(17) y
C9 C8 C13 118.8(2) y
C9 C8 P1 121.87(16) y
C13 C8 P1 119.20(16) y
C10 C9 C8 121.1(2) y
C10 C9 H9 119.5 ?
C8 C9 H9 119.5 ?
C9 C10 C11 119.7(2) y
C9 C10 H10 120.1 ?
C11 C10 H10 120.1 ?
C10 C11 C12 120.1(2) y
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C11 C12 C13 120.2(2) y
C11 C12 H12 119.9 ?
C13 C12 H12 119.9 ?
C12 C13 C8 120.1(2) y
C12 C13 H13 120 ?
C8 C13 H13 120 ?
C19 C14 C15 118.6(2) y
C19 C14 P1 122.03(17) y
C15 C14 P1 119.33(16) y
C16 C15 C14 120.3(2) y
C16 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C17 C16 C15 120.2(2) y
C17 C16 H16 119.9 ?
C15 C16 H16 119.9 ?
C18 C17 C16 120.0(2) y
C18 C17 H17 120 ?
C16 C17 H17 120 ?
C17 C18 C19 120.3(2) y
C17 C18 H18 119.8 ?
C19 C18 H18 119.8 ?
C14 C19 C18 120.5(2) y
C14 C19 H19 119.8 ?
C18 C19 H19 119.8 ?
C25 C20 C21 118.7(2) y
C25 C20 P2 122.12(17) y
C21 C20 P2 118.99(17) y
C22 C21 C20 120.4(2) y
C22 C21 H21 119.8 ?
C20 C21 H21 119.8 ?
C21 C22 C23 120.2(2) y
C21 C22 H22 119.9 ?
C23 C22 H22 119.9 ?
C24 C23 C22 120.0(2) y
C24 C23 H23 120 ?
C22 C23 H23 120 ?
C23 C24 C25 120.3(2) y
C23 C24 H24 119.9 ?
C25 C24 H24 119.9 ?
C24 C25 C20 120.4(2) y
C24 C25 H25 119.8 ?
C20 C25 H25 119.8 ?
C27 C26 C31 117.8(2) y
C27 C26 P2 124.07(17) y
C31 C26 P2 118.07(16) y
C28 C27 C26 120.5(2) y
C28 C27 H27 119.8 ?
C26 C27 H27 119.8 ?
C29 C28 C27 120.8(2) y
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C30 119.6(2) y
C28 C29 H29 120.2 ?
C30 C29 H29 120.2 ?
C29 C30 C31 119.9(2) y
C29 C30 H30 120.1 ?
C31 C30 H30 120.1 ?
C30 C31 C26 121.5(2) y
C30 C31 H31 119.3 ?
C26 C31 H31 119.3 ?
N1 C32 P1 112.75(14) y
N1 C32 H32A 109 ?
P1 C32 H32A 109 ?
N1 C32 H32B 109 ?
P1 C32 H32B 109 ?
H32A C32 H32B 107.8 ?
N1 C33 P2 115.00(14) y
N1 C33 H33A 108.5 ?
P2 C33 H33A 108.5 ?
N1 C33 H33B 108.5 ?
P2 C33 H33B 108.5 ?
H33A C33 H33B 107.5 ?
N1 C34 C35 114.25(17) y
N1 C34 H34A 108.7 ?
C35 C34 H34A 108.7 ?
N1 C34 H34B 108.7 ?
C35 C34 H34B 108.7 ?
H34A C34 H34B 107.6 ?
O3 C35 O2 112.95(16) y
O3 C35 C34 114.04(17) y
O2 C35 C34 107.10(16) y
O3 C35 H35 107.5 ?
O2 C35 H35 107.5 ?
C34 C35 H35 107.5 ?
O2 C36 C37 108.36(19) y
O2 C36 H36A 110 ?
C37 C36 H36A 110 ?
O2 C36 H36B 110 ?
C37 C36 H36B 110 ?
H36A C36 H36B 108.4 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
O3 C38 C39 107.03(19) y
O3 C38 H38A 110.3 ?
C39 C38 H38A 110.3 ?
O3 C38 H38B 110.3 ?
C39 C38 H38B 110.3 ?
H38A C38 H38B 108.6 ?
C38 C39 H39A 109.5 ?
C38 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C38 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C40 FE2 S3 108.75(7) y
C40 FE2 P4 94.06(7) y
S3 FE2 P4 156.98(2) y
C40 FE2 S4 99.88(7) y
S3 FE2 S4 89.58(2) y
P4 FE2 S4 89.51(2) y
C40 FE2 P3 91.70(7) y
S3 FE2 P3 88.01(2) y
P4 FE2 P3 88.26(2) y
S4 FE2 P3 168.34(2) y
C47 P3 C53 105.93(9) y
C47 P3 C71 97.54(9) y
C53 P3 C71 103.72(9) y
C47 P3 FE2 118.75(7) y
C53 P3 FE2 116.08(7) y
C71 P3 FE2 112.33(7) y
C65 P4 C59 103.49(9) y
C65 P4 C72 106.02(10) y
C59 P4 C72 97.67(9) y
C65 P4 FE2 111.70(7) y
C59 P4 FE2 119.42(7) y
C72 P4 FE2 116.64(7) y
C41 S3 FE2 106.22(7) y
C46 S4 FE2 105.70(7) y
C71 N2 C72 114.20(16) y
C71 N2 C73 112.43(16) y
C72 N2 C73 112.46(16) y
C74 O5 C75 115.94(17) y
C74 O6 C77 111.88(16) y
O4 C40 FE2 176.9(2) y
C46 C41 C42 119.66(19) y
C46 C41 S3 118.86(16) y
C42 C41 S3 121.45(16) y
C43 C42 C41 120.0(2) y
C43 C42 H42 120 ?
C41 C42 H42 120 ?
C42 C43 C44 120.1(2) y
C42 C43 H43 119.9 ?
C44 C43 H43 119.9 ?
C45 C44 C43 120.5(2) y
C45 C44 H44 119.7 ?
C43 C44 H44 119.7 ?
C44 C45 C46 120.1(2) y
C44 C45 H45 120 ?
C46 C45 H45 120 ?
C41 C46 C45 119.54(19) y
C41 C46 S4 118.95(16) y
C45 C46 S4 121.50(16) y
C48 C47 C52 118.6(2) y
C48 C47 P3 121.88(17) y
C52 C47 P3 119.02(16) y
C49 C48 C47 119.9(2) y
C49 C48 H48 120 ?
C47 C48 H48 120 ?
C48 C49 C50 121.5(2) y
C48 C49 H49 119.2 ?
C50 C49 H49 119.2 ?
C49 C50 C51 118.6(2) y
C49 C50 H50 120.7 ?
C51 C50 H50 120.7 ?
C52 C51 C50 120.3(2) y
C52 C51 H51 119.9 ?
C50 C51 H51 119.9 ?
C51 C52 C47 121.0(2) y
C51 C52 H52 119.5 ?
C47 C52 H52 119.5 ?
C54 C53 C58 118.67(19) y
C54 C53 P3 121.71(16) y
C58 C53 P3 119.53(16) y
C55 C54 C53 120.5(2) y
C55 C54 H54 119.8 ?
C53 C54 H54 119.8 ?
C56 C55 C54 120.3(2) y
C56 C55 H55 119.9 ?
C54 C55 H55 119.9 ?
C55 C56 C57 119.9(2) y
C55 C56 H56 120 ?
C57 C56 H56 120 ?
C58 C57 C56 120.1(2) y
C58 C57 H57 119.9 ?
C56 C57 H57 119.9 ?
C57 C58 C53 120.5(2) y
C57 C58 H58 119.7 ?
C53 C58 H58 119.7 ?
C64 C59 C60 118.41(19) y
C64 C59 P4 121.18(16) y
C60 C59 P4 120.36(16) y
C61 C60 C59 120.9(2) y
C61 C60 H60 119.5 ?
C59 C60 H60 119.5 ?
C62 C61 C60 119.8(2) y
C62 C61 H61 120.1 ?
C60 C61 H61 120.1 ?
C61 C62 C63 120.2(2) y
C61 C62 H62 119.9 ?
C63 C62 H62 119.9 ?
C62 C63 C64 119.8(2) y
C62 C63 H63 120.1 ?
C64 C63 H63 120.1 ?
C59 C64 C63 120.8(2) y
C59 C64 H64 119.6 ?
C63 C64 H64 119.6 ?
C70 C65 C66 119.40(19) y
C70 C65 P4 122.54(16) y
C66 C65 P4 117.98(16) y
C67 C66 C65 120.1(2) y
C67 C66 H66 119.9 ?
C65 C66 H66 119.9 ?
C66 C67 C68 120.5(2) y
C66 C67 H67 119.8 ?
C68 C67 H67 119.8 ?
C67 C68 C69 119.6(2) y
C67 C68 H68 120.2 ?
C69 C68 H68 120.2 ?
C68 C69 C70 120.4(2) y
C68 C69 H69 119.8 ?
C70 C69 H69 119.8 ?
C69 C70 C65 120.0(2) y
C69 C70 H70 120 ?
C65 C70 H70 120 ?
N2 C71 P3 113.43(13) y
N2 C71 H71A 108.9 ?
P3 C71 H71A 108.9 ?
N2 C71 H71B 108.9 ?
P3 C71 H71B 108.9 ?
H71A C71 H71B 107.7 ?
N2 C72 P4 115.35(14) y
N2 C72 H72A 108.4 ?
P4 C72 H72A 108.4 ?
N2 C72 H72B 108.4 ?
P4 C72 H72B 108.4 ?
H72A C72 H72B 107.5 ?
N2 C73 C74 110.20(17) y
N2 C73 H73A 109.6 ?
C74 C73 H73A 109.6 ?
N2 C73 H73B 109.6 ?
C74 C73 H73B 109.6 ?
H73A C73 H73B 108.1 ?
O5 C74 O6 112.56(17) y
O5 C74 C73 114.03(17) y
O6 C74 C73 107.27(17) y
O5 C74 H74 107.6 ?
O6 C74 H74 107.6 ?
C73 C74 H74 107.6 ?
O5 C75 C76 106.9(2) y
O5 C75 H75A 110.3 ?
C76 C75 H75A 110.3 ?
O5 C75 H75B 110.3 ?
C76 C75 H75B 110.3 ?
H75A C75 H75B 108.6 ?
C75 C76 H76A 109.5 ?
C75 C76 H76B 109.5 ?
H76A C76 H76B 109.5 ?
C75 C76 H76C 109.5 ?
H76A C76 H76C 109.5 ?
H76B C76 H76C 109.5 ?
O6 C77 C78 109.40(19) y
O6 C77 H77A 109.8 ?
C78 C77 H77A 109.8 ?
O6 C77 H77B 109.8 ?
C78 C77 H77B 109.8 ?
H77A C77 H77B 108.2 ?
C77 C78 H78A 109.5 ?
C77 C78 H78B 109.5 ?
H78A C78 H78B 109.5 ?
C77 C78 H78C 109.5 ?
H78A C78 H78C 109.5 ?
H78B C78 H78C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 1.713(2) y
Fe1 S1 2.1868(6) y
Fe1 S2 2.1874(6) y
Fe1 P1 2.2078(6) y
Fe1 P2 2.2123(6) y
P1 C8 1.828(2) y
P1 C14 1.834(2) y
P1 C32 1.847(2) y
P2 C20 1.828(2) y
P2 C26 1.838(2) y
P2 C33 1.838(2) y
S1 C2 1.744(2) y
S2 C7 1.740(2) y
N1 C33 1.462(2) y
N1 C32 1.463(2) y
N1 C34 1.475(2) y
O1 C1 1.170(2) y
O2 C35 1.416(2) y
O2 C36 1.435(2) y
O3 C35 1.409(2) y
O3 C38 1.434(2) y
C2 C7 1.397(3) y
C2 C3 1.409(3) y
C3 C4 1.377(3) y
C3 H3 0.95 ?
C4 C5 1.396(3) y
C4 H4 0.95 ?
C5 C6 1.372(3) y
C5 H5 0.95 ?
C6 C7 1.407(3) y
C6 H6 0.95 ?
C8 C9 1.391(3) y
C8 C13 1.398(3) y
C9 C10 1.383(3) y
C9 H9 0.95 ?
C10 C11 1.384(3) y
C10 H10 0.95 ?
C11 C12 1.384(3) y
C11 H11 0.95 ?
C12 C13 1.390(3) y
C12 H12 0.95 ?
C13 H13 0.95 ?
C14 C19 1.391(3) y
C14 C15 1.396(3) y
C15 C16 1.394(3) y
C15 H15 0.95 ?
C16 C17 1.381(3) y
C16 H16 0.95 ?
C17 C18 1.371(3) y
C17 H17 0.95 ?
C18 C19 1.395(3) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C25 1.400(3) y
C20 C21 1.403(3) y
C21 C22 1.387(3) y
C21 H21 0.95 ?
C22 C23 1.388(3) y
C22 H22 0.95 ?
C23 C24 1.383(3) y
C23 H23 0.95 ?
C24 C25 1.388(3) y
C24 H24 0.95 ?
C25 H25 0.95 ?
C26 C27 1.392(3) y
C26 C31 1.394(3) y
C27 C28 1.390(3) y
C27 H27 0.95 ?
C28 C29 1.372(3) y
C28 H28 0.95 ?
C29 C30 1.381(3) y
C29 H29 0.95 ?
C30 C31 1.383(3) y
C30 H30 0.95 ?
C31 H31 0.95 ?
C32 H32a 0.99 ?
C32 H32b 0.99 ?
C33 H33a 0.99 ?
C33 H33b 0.99 ?
C34 C35 1.530(3) y
C34 H34a 0.99 ?
C34 H34b 0.99 ?
C35 H35 1 ?
C36 C37 1.503(3) y
C36 H36a 0.99 ?
C36 H36b 0.99 ?
C37 H37a 0.98 ?
C37 H37b 0.98 ?
C37 H37c 0.98 ?
C38 C39 1.508(3) y
C38 H38a 0.99 ?
C38 H38b 0.99 ?
C39 H39a 0.98 ?
C39 H39b 0.98 ?
C39 H39c 0.98 ?
Fe2 C40 1.702(2) y
Fe2 S3 2.1799(6) y
Fe2 P4 2.2018(6) y
Fe2 S4 2.2022(6) y
Fe2 P3 2.2133(6) y
P3 C47 1.823(2) y
P3 C53 1.828(2) y
P3 C71 1.847(2) y
P4 C65 1.820(2) y
P4 C59 1.826(2) y
P4 C72 1.844(2) y
S3 C41 1.745(2) y
S4 C46 1.739(2) y
N2 C71 1.458(2) y
N2 C72 1.460(2) y
N2 C73 1.481(2) y
O4 C40 1.164(2) y
O5 C74 1.407(2) y
O5 C75 1.438(3) y
O6 C74 1.410(2) y
O6 C77 1.437(2) y
C41 C46 1.402(3) y
C41 C42 1.406(3) y
C42 C43 1.382(3) y
C42 H42 0.95 ?
C43 C44 1.395(3) y
C43 H43 0.95 ?
C44 C45 1.380(3) y
C44 H44 0.95 ?
C45 C46 1.403(3) y
C45 H45 0.95 ?
C47 C48 1.388(3) y
C47 C52 1.394(3) y
C48 C49 1.381(3) y
C48 H48 0.95 ?
C49 C50 1.382(3) y
C49 H49 0.95 ?
C50 C51 1.388(3) y
C50 H50 0.95 ?
C51 C52 1.378(3) y
C51 H51 0.95 ?
C52 H52 0.95 ?
C53 C54 1.397(3) y
C53 C58 1.399(3) y
C54 C55 1.388(3) y
C54 H54 0.95 ?
C55 C56 1.382(3) y
C55 H55 0.95 ?
C56 C57 1.387(3) y
C56 H56 0.95 ?
C57 C58 1.385(3) y
C57 H57 0.95 ?
C58 H58 0.95 ?
C59 C64 1.388(3) y
C59 C60 1.397(3) y
C60 C61 1.384(3) y
C60 H60 0.95 ?
C61 C62 1.378(3) y
C61 H61 0.95 ?
C62 C63 1.385(3) y
C62 H62 0.95 ?
C63 C64 1.388(3) y
C63 H63 0.95 ?
C64 H64 0.95 ?
C65 C70 1.392(3) y
C65 C66 1.397(3) y
C66 C67 1.382(3) y
C66 H66 0.95 ?
C67 C68 1.385(3) y
C67 H67 0.95 ?
C68 C69 1.388(3) y
C68 H68 0.95 ?
C69 C70 1.388(3) y
C69 H69 0.95 ?
C70 H70 0.95 ?
C71 H71a 0.99 ?
C71 H71b 0.99 ?
C72 H72a 0.99 ?
C72 H72b 0.99 ?
C73 C74 1.515(3) y
C73 H73a 0.99 ?
C73 H73b 0.99 ?
C74 H74 1 ?
C75 C76 1.493(3) y
C75 H75a 0.99 ?
C75 H75b 0.99 ?
C76 H76a 0.98 ?
C76 H76b 0.98 ?
C76 H76c 0.98 ?
C77 C78 1.472(3) y
C77 H77a 0.99 ?
C77 H77b 0.99 ?
C78 H78a 0.98 ?
C78 H78b 0.98 ?
C78 H78c 0.98 ?
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_publ_flag
C1 FE1 P1 C8 171.82(10) y
S1 FE1 P1 C8 -79.78(8) y
S2 FE1 P1 C8 -0.29(13) y
P2 FE1 P1 C8 77.05(8) y
C1 FE1 P1 C14 -62.55(11) y
S1 FE1 P1 C14 45.85(8) y
S2 FE1 P1 C14 125.34(12) y
P2 FE1 P1 C14 -157.31(8) y
C1 FE1 P1 C32 52.04(10) y
S1 FE1 P1 C32 160.43(8) y
S2 FE1 P1 C32 -120.08(11) y
P2 FE1 P1 C32 -42.73(8) y
C1 FE1 P2 C20 -174.29(10) y
S1 FE1 P2 C20 1.76(11) y
S2 FE1 P2 C20 83.06(8) y
P1 FE1 P2 C20 -81.69(8) y
C1 FE1 P2 C26 61.63(11) y
S1 FE1 P2 C26 -122.32(10) y
S2 FE1 P2 C26 -41.02(8) y
P1 FE1 P2 C26 154.23(8) y
C1 FE1 P2 C33 -52.57(11) y
S1 FE1 P2 C33 123.47(9) y
S2 FE1 P2 C33 -155.23(8) y
P1 FE1 P2 C33 40.02(8) y
C1 FE1 S1 C2 -98.89(11) y
S2 FE1 S1 C2 4.44(8) y
P1 FE1 S1 C2 169.08(8) y
P2 FE1 S1 C2 85.27(10) y
C1 FE1 S2 C7 103.92(10) y
S1 FE1 S2 C7 -4.88(7) y
P1 FE1 S2 C7 -84.17(12) y
P2 FE1 S2 C7 -161.85(7) y
S1 FE1 C1 O1 43(4) y
S2 FE1 C1 O1 -51(4) y
P1 FE1 C1 O1 131(4) y
P2 FE1 C1 O1 -139(4) y
FE1 S1 C2 C7 -3.02(19) y
FE1 S1 C2 C3 177.32(16) y
C7 C2 C3 C4 1.1(3) y
S1 C2 C3 C4 -179.26(17) y
C2 C3 C4 C5 0.2(3) y
C3 C4 C5 C6 -0.9(3) y
C4 C5 C6 C7 0.1(3) y
C3 C2 C7 C6 -1.8(3) y
S1 C2 C7 C6 178.54(16) y
C3 C2 C7 S2 178.64(16) y
S1 C2 C7 S2 -1.0(2) y
C5 C6 C7 C2 1.2(3) y
C5 C6 C7 S2 -179.24(16) y
FE1 S2 C7 C2 4.54(18) y
FE1 S2 C7 C6 -175.03(15) y
C14 P1 C8 C9 66.42(19) y
C32 P1 C8 C9 -36.9(2) y
FE1 P1 C8 C9 -162.78(15) y
C14 P1 C8 C13 -118.02(17) y
C32 P1 C8 C13 138.70(17) y
FE1 P1 C8 C13 12.79(19) y
C13 C8 C9 C10 -0.9(3) y
P1 C8 C9 C10 174.68(17) y
C8 C9 C10 C11 0.0(3) y
C9 C10 C11 C12 1.0(4) y
C10 C11 C12 C13 -1.1(4) y
C11 C12 C13 C8 0.2(3) y
C9 C8 C13 C12 0.8(3) y
P1 C8 C13 C12 -174.91(17) y
C8 P1 C14 C19 14.7(2) y
C32 P1 C14 C19 121.28(18) y
FE1 P1 C14 C19 -115.41(17) y
C8 P1 C14 C15 -165.75(17) y
C32 P1 C14 C15 -59.17(19) y
FE1 P1 C14 C15 64.14(19) y
C19 C14 C15 C16 -0.6(3) y
P1 C14 C15 C16 179.84(17) y
C14 C15 C16 C17 0.9(4) y
C15 C16 C17 C18 -1.0(4) y
C16 C17 C18 C19 0.8(4) y
C15 C14 C19 C18 0.4(3) y
P1 C14 C19 C18 179.92(17) y
C17 C18 C19 C14 -0.4(4) y
C26 P2 C20 C25 -116.44(18) y
C33 P2 C20 C25 -14.5(2) y
FE1 P2 C20 C25 113.14(17) y
C26 P2 C20 C21 68.97(19) y
C33 P2 C20 C21 170.94(17) y
FE1 P2 C20 C21 -61.45(18) y
C25 C20 C21 C22 1.3(3) y
P2 C20 C21 C22 176.06(17) y
C20 C21 C22 C23 -1.1(4) y
C21 C22 C23 C24 0.4(4) y
C22 C23 C24 C25 0.2(4) y
C23 C24 C25 C20 0.0(4) y
C21 C20 C25 C24 -0.7(3) y
P2 C20 C25 C24 -175.31(17) y
C20 P2 C26 C27 0.5(2) y
C33 P2 C26 C27 -107.2(2) y
FE1 P2 C26 C27 128.62(18) y
C20 P2 C26 C31 177.12(17) y
C33 P2 C26 C31 69.45(18) y
FE1 P2 C26 C31 -54.72(19) y
C31 C26 C27 C28 0.6(3) y
P2 C26 C27 C28 177.28(18) y
C26 C27 C28 C29 -1.8(4) y
C27 C28 C29 C30 1.1(4) y
C28 C29 C30 C31 0.7(4) y
C29 C30 C31 C26 -1.9(4) y
C27 C26 C31 C30 1.2(3) y
P2 C26 C31 C30 -175.66(18) y
C33 N1 C32 P1 -72.81(19) y
C34 N1 C32 P1 157.55(14) y
C8 P1 C32 N1 -62.95(16) y
C14 P1 C32 N1 -171.97(15) y
FE1 P1 C32 N1 63.39(16) y
C32 N1 C33 P2 69.91(19) y
C34 N1 C33 P2 -159.89(14) y
C20 P2 C33 N1 69.36(17) y
C26 P2 C33 N1 177.52(15) y
FE1 P2 C33 N1 -57.00(17) y
C33 N1 C34 C35 -67.9(2) y
C32 N1 C34 C35 62.6(2) y
C38 O3 C35 O2 -63.0(2) y
C38 O3 C35 C34 59.5(2) y
C36 O2 C35 O3 -66.6(2) y
C36 O2 C35 C34 167.03(17) y
N1 C34 C35 O3 147.20(17) y
N1 C34 C35 O2 -87.1(2) y
C35 O2 C36 C37 -169.18(18) y
C35 O3 C38 C39 177.61(18) y
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S3 FE2 P3 C47 42.67(8) y
P4 FE2 P3 C47 -160.05(8) y
S4 FE2 P3 C47 120.84(14) y
C40 FE2 P3 C53 165.86(10) y
S3 FE2 P3 C53 -85.43(8) y
P4 FE2 P3 C53 71.85(8) y
S4 FE2 P3 C53 -7.27(16) y
C40 FE2 P3 C71 46.75(10) y
S3 FE2 P3 C71 155.45(7) y
P4 FE2 P3 C71 -47.27(7) y
S4 FE2 P3 C71 -126.38(13) y
C40 FE2 P4 C65 -170.54(10) y
S3 FE2 P4 C65 1.81(10) y
S4 FE2 P4 C65 89.59(7) y
P3 FE2 P4 C65 -78.96(7) y
C40 FE2 P4 C59 68.61(11) y
S3 FE2 P4 C59 -119.04(9) y
S4 FE2 P4 C59 -31.26(8) y
P3 FE2 P4 C59 160.19(8) y
C40 FE2 P4 C72 -48.41(10) y
S3 FE2 P4 C72 123.94(9) y
S4 FE2 P4 C72 -148.28(8) y
P3 FE2 P4 C72 43.17(8) y
C40 FE2 S3 C41 -93.77(10) y
P4 FE2 S3 C41 94.29(9) y
S4 FE2 S3 C41 6.53(7) y
P3 FE2 S3 C41 175.11(7) y
C40 FE2 S4 C46 101.54(10) y
S3 FE2 S4 C46 -7.42(7) y
P4 FE2 S4 C46 -164.42(7) y
P3 FE2 S4 C46 -85.43(14) y
S3 FE2 C40 O4 25(4) y
P4 FE2 C40 O4 -158(4) y
S4 FE2 C40 O4 -68(4) y
P3 FE2 C40 O4 113(4) y
FE2 S3 C41 C46 -4.09(18) y
FE2 S3 C41 C42 173.91(15) y
C46 C41 C42 C43 1.1(3) y
S3 C41 C42 C43 -176.86(16) y
C41 C42 C43 C44 -0.4(3) y
C42 C43 C44 C45 -0.2(3) y
C43 C44 C45 C46 0.0(3) y
C42 C41 C46 C45 -1.3(3) y
S3 C41 C46 C45 176.73(15) y
C42 C41 C46 S4 179.78(15) y
S3 C41 C46 S4 -2.2(2) y
C44 C45 C46 C41 0.7(3) y
C44 C45 C46 S4 179.63(16) y
FE2 S4 C46 C41 7.21(17) y
FE2 S4 C46 C45 -171.68(15) y
C53 P3 C47 C48 -12.0(2) y
C71 P3 C47 C48 94.66(19) y
FE2 P3 C47 C48 -144.69(16) y
C53 P3 C47 C52 176.38(16) y
C71 P3 C47 C52 -76.96(18) y
FE2 P3 C47 C52 43.69(19) y
C52 C47 C48 C49 0.2(3) y
P3 C47 C48 C49 -171.45(18) y
C47 C48 C49 C50 1.4(4) y
C48 C49 C50 C51 -1.7(4) y
C49 C50 C51 C52 0.4(3) y
C50 C51 C52 C47 1.2(3) y
C48 C47 C52 C51 -1.5(3) y
P3 C47 C52 C51 170.37(17) y
C47 P3 C53 C54 77.44(19) y
C71 P3 C53 C54 -24.70(19) y
FE2 P3 C53 C54 -148.41(15) y
C47 P3 C53 C58 -105.96(17) y
C71 P3 C53 C58 151.90(17) y
FE2 P3 C53 C58 28.19(19) y
C58 C53 C54 C55 -1.0(3) y
P3 C53 C54 C55 175.60(16) y
C53 C54 C55 C56 0.6(3) y
C54 C55 C56 C57 0.7(3) y
C55 C56 C57 C58 -1.5(3) y
C56 C57 C58 C53 1.0(3) y
C54 C53 C58 C57 0.2(3) y
P3 C53 C58 C57 -176.46(16) y
C65 P4 C59 C64 17.31(19) y
C72 P4 C59 C64 -91.27(18) y
FE2 P4 C59 C64 142.19(15) y
C65 P4 C59 C60 -165.34(17) y
C72 P4 C59 C60 86.08(18) y
FE2 P4 C59 C60 -40.46(19) y
C64 C59 C60 C61 0.2(3) y
P4 C59 C60 C61 -177.22(18) y
C59 C60 C61 C62 -0.5(4) y
C60 C61 C62 C63 -0.1(4) y
C61 C62 C63 C64 0.9(3) y
C60 C59 C64 C63 0.6(3) y
P4 C59 C64 C63 178.05(16) y
C62 C63 C64 C59 -1.2(3) y
C59 P4 C65 C70 -113.74(18) y
C72 P4 C65 C70 -11.5(2) y
FE2 P4 C65 C70 116.52(17) y
C59 P4 C65 C66 69.43(18) y
C72 P4 C65 C66 171.65(16) y
FE2 P4 C65 C66 -60.31(17) y
C70 C65 C66 C67 0.9(3) y
P4 C65 C66 C67 177.86(16) y
C65 C66 C67 C68 -1.7(3) y
C66 C67 C68 C69 0.8(3) y
C67 C68 C69 C70 0.9(3) y
C68 C69 C70 C65 -1.6(3) y
C66 C65 C70 C69 0.7(3) y
P4 C65 C70 C69 -176.10(16) y
C72 N2 C71 P3 -72.33(19) y
C73 N2 C71 P3 157.98(14) y
C47 P3 C71 N2 -166.37(15) y
C53 P3 C71 N2 -57.87(16) y
FE2 P3 C71 N2 68.25(15) y
C71 N2 C72 P4 64.9(2) y
C73 N2 C72 P4 -165.39(13) y
C65 P4 C72 N2 69.41(16) y
C59 P4 C72 N2 175.89(15) y
FE2 P4 C72 N2 -55.64(16) y
C71 N2 C73 C74 -125.24(18) y
C72 N2 C73 C74 104.17(19) y
C75 O5 C74 O6 -67.5(2) y
C75 O5 C74 C73 55.0(2) y
C77 O6 C74 O5 -65.1(2) y
C77 O6 C74 C73 168.64(17) y
N2 C73 C74 O5 149.66(17) y
N2 C73 C74 O6 -85.0(2) y
C74 O5 C75 C76 -169.5(2) y
C74 O6 C77 C78 171.0(2) y
