#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:19:12 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128174.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_7128174
loop_
_publ_author_name
'Zhang, Fanjun'
'Woods, Toby J.'
'Rauchfuss, Thomas B.'
'Arrigoni, Federica'
'Zampella, Giuseppe'
_publ_section_title
;
 CO substitution by PPh₃ in
 Fe₂S₂(CO)₆ proceeds via a novel
 Fe₂S intermediate.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5079
_journal_page_last               5081
_journal_paper_doi               10.1039/d1cc00956g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H30 Fe2 O6 P2 S, C4 H8 O'
_chemical_formula_sum            'C46 H38 Fe2 O7 P2 S'
_chemical_formula_weight         908.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.7607(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9398(5)
_cell_length_b                   10.6340(2)
_cell_length_c                   20.6693(5)
_cell_measurement_reflns_used    29141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.18
_cell_volume                     4149.86(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'
_computing_data_reduction
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2018), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2018), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed81hs
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.157
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_id                ed81hs
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -5 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.052
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10313
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+9.9349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8614
_reflns_number_total             10313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00956g2.cif
_cod_data_source_block           ed81hs
_cod_depositor_comments
'Adding full bibliography for 7128173--7128175.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128174
_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_min   0.770
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_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 0.72247(2) 0.68798(4) 0.67335(2) 0.02115(11) Uani 1 1 d . . . . .
Fe2 Fe 0.78448(2) 0.52493(4) 0.77434(2) 0.02411(12) Uani 1 1 d . . . . .
S1 S 0.67036(4) 0.51571(8) 0.70294(4) 0.02783(17) Uani 1 1 d . . . . .
P1 P 0.63543(4) 0.81201(7) 0.60982(4) 0.01916(15) Uani 1 1 d . . . . .
P2 P 0.81408(4) 0.35216(8) 0.83915(4) 0.02243(16) Uani 1 1 d D . . . .
O1 O 0.70243(18) 0.5151(3) 0.55652(13) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.84878(14) 0.8044(3) 0.65781(17) 0.0499(8) Uani 1 1 d . . . . .
O3 O 0.73065(15) 0.8518(3) 0.79068(12) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.83482(15) 0.4126(3) 0.66865(14) 0.0419(6) Uani 1 1 d . . . . .
O5 O 0.91328(14) 0.6755(3) 0.82818(16) 0.0465(7) Uani 1 1 d . . . . .
O6 O 0.70046(15) 0.6093(3) 0.86160(15) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.7110(2) 0.5799(3) 0.60243(18) 0.0342(7) Uani 1 1 d . . . . .
C2 C 0.79872(18) 0.7608(3) 0.66362(18) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.72731(17) 0.7839(3) 0.74704(16) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.81481(18) 0.4583(3) 0.70853(18) 0.0293(7) Uani 1 1 d . . . . .
C5 C 0.86301(17) 0.6155(3) 0.80964(19) 0.0323(7) Uani 1 1 d . . . . .
C6 C 0.73337(18) 0.5792(3) 0.82795(18) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.58342(15) 0.7477(3) 0.52672(15) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.61484(17) 0.7363(3) 0.47518(16) 0.0265(6) Uani 1 1 d . . . . .
H8 H 0.661656 0.766142 0.482776 0.032 Uiso 1 1 calc R U . . .
C9 C 0.57741(19) 0.6813(3) 0.41308(17) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.598656 0.674343 0.378158 0.036 Uiso 1 1 calc R U . . .
C10 C 0.50971(19) 0.6369(3) 0.40179(17) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.484743 0.598487 0.359377 0.039 Uiso 1 1 calc R U . . .
C11 C 0.47792(18) 0.6480(4) 0.45194(17) 0.0329(7) Uani 1 1 d . . . . .
H11 H 0.431009 0.618151 0.443769 0.039 Uiso 1 1 calc R U . . .
C12 C 0.51502(17) 0.7033(3) 0.51482(16) 0.0290(7) Uani 1 1 d . . . . .
H12 H 0.493324 0.710403 0.549394 0.035 Uiso 1 1 calc R U . . .
C13 C 0.66601(15) 0.9641(3) 0.58915(15) 0.0214(6) Uani 1 1 d . . . . .
C14 C 0.63504(17) 1.0231(3) 0.52592(16) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.596995 0.983361 0.492062 0.033 Uiso 1 1 calc R U . . .
C15 C 0.65943(19) 1.1391(3) 0.51234(18) 0.0317(7) Uani 1 1 d . . . . .
H15 H 0.637848 1.178101 0.469294 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7147(2) 1.1983(3) 0.56066(18) 0.0338(7) Uani 1 1 d . . . . .
H16 H 0.731351 1.277442 0.550921 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7456(2) 1.1417(3) 0.62339(18) 0.0344(8) Uani 1 1 d . . . . .
H17 H 0.783602 1.182219 0.656894 0.041 Uiso 1 1 calc R U . . .
C18 C 0.72143(18) 1.0258(3) 0.63776(16) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.742891 0.988218 0.681211 0.033 Uiso 1 1 calc R U . . .
C19 C 0.56727(15) 0.8548(3) 0.64784(14) 0.0208(5) Uani 1 1 d . . . . .
C20 C 0.52440(16) 0.9598(3) 0.62526(15) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.531816 1.012492 0.591068 0.028 Uiso 1 1 calc R U . . .
C21 C 0.47069(16) 0.9881(3) 0.65249(16) 0.0271(6) Uani 1 1 d . . . . .
H21 H 0.441593 1.059788 0.636735 0.033 Uiso 1 1 calc R U . . .
C22 C 0.45966(16) 0.9122(3) 0.70227(16) 0.0287(7) Uani 1 1 d . . . . .
H22 H 0.423123 0.931575 0.720925 0.034 Uiso 1 1 calc R U . . .
C23 C 0.50226(17) 0.8075(3) 0.72491(16) 0.0289(7) Uani 1 1 d . . . . .
H23 H 0.494677 0.755185 0.759150 0.035 Uiso 1 1 calc R U . . .
C24 C 0.55588(16) 0.7784(3) 0.69806(15) 0.0246(6) Uani 1 1 d . . . . .
H24 H 0.584765 0.706522 0.713925 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8768(7) 0.2469(14) 0.8162(9) 0.027(2) Uani 0.56(5) 1 d DG U P A 1
C26 C 0.8681(8) 0.1171(15) 0.8137(10) 0.0345(17) Uani 0.56(5) 1 d G U P A 1
H26 H 0.829344 0.080402 0.824061 0.041 Uiso 0.56(5) 1 calc R U P A 1
C27 C 0.9163(8) 0.0410(13) 0.7961(9) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H27 H 0.910344 -0.047739 0.794456 0.048 Uiso 0.56(5) 1 calc R U P A 1
C28 C 0.9730(6) 0.0947(15) 0.7810(7) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H28 H 1.005910 0.042642 0.769023 0.048 Uiso 0.56(5) 1 calc R U P A 1
C29 C 0.9817(6) 0.2245(16) 0.7835(8) 0.040(2) Uani 0.56(5) 1 d G U P A 1
H29 H 1.020476 0.261164 0.773195 0.048 Uiso 0.56(5) 1 calc R U P A 1
C30 C 0.9336(8) 0.3006(13) 0.8011(8) 0.036(2) Uani 0.56(5) 1 d G U P A 1
H30 H 0.939477 0.389307 0.802800 0.043 Uiso 0.56(5) 1 calc R U P A 1
C25A C 0.8745(9) 0.2370(17) 0.8208(12) 0.026(2) Uani 0.44(5) 1 d DG U P A 2
C26A C 0.8585(9) 0.1094(18) 0.8149(13) 0.0326(19) Uani 0.44(5) 1 d G U P A 2
H26A H 0.815987 0.079983 0.821082 0.039 Uiso 0.44(5) 1 calc R U P A 2
C27A C 0.9046(10) 0.0250(15) 0.8000(11) 0.041(2) Uani 0.44(5) 1 d G U P A 2
H27A H 0.893692 -0.062227 0.795942 0.049 Uiso 0.44(5) 1 calc R U P A 2
C28A C 0.9668(8) 0.0680(17) 0.7909(10) 0.042(3) Uani 0.44(5) 1 d G U P A 2
H28A H 0.998387 0.010309 0.780694 0.051 Uiso 0.44(5) 1 calc R U P A 2
C29A C 0.9829(7) 0.1956(18) 0.7968(10) 0.040(2) Uani 0.44(5) 1 d G U P A 2
H29A H 1.025378 0.225056 0.790587 0.048 Uiso 0.44(5) 1 calc R U P A 2
C30A C 0.9367(10) 0.2801(15) 0.8117(10) 0.034(2) Uani 0.44(5) 1 d G U P A 2
H30A H 0.947674 0.367268 0.815728 0.041 Uiso 0.44(5) 1 calc R U P A 2
C31 C 0.73961(15) 0.2499(3) 0.83571(15) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.69311(16) 0.2201(3) 0.77127(16) 0.0257(6) Uani 1 1 d . . . . .
H32 H 0.699194 0.257846 0.731868 0.031 Uiso 1 1 calc R U . . .
C33 C 0.63820(18) 0.1363(3) 0.76403(18) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.607399 0.115171 0.719790 0.036 Uiso 1 1 calc R U . . .
C34 C 0.62817(19) 0.0831(3) 0.82146(19) 0.0340(7) Uani 1 1 d . . . . .
H34 H 0.590446 0.025517 0.816638 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6726(2) 0.1136(4) 0.88504(19) 0.0384(8) Uani 1 1 d . . . . .
H35 H 0.664932 0.078281 0.924271 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7290(2) 0.1956(3) 0.89300(17) 0.0332(7) Uani 1 1 d . . . . .
H36 H 0.760128 0.214686 0.937390 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8585(3) 0.3713(4) 0.93428(14) 0.0270(14) Uani 0.586(4) 1 d DG U P A 1
C38 C 0.8513(3) 0.4833(4) 0.96604(19) 0.0444(14) Uani 0.586(4) 1 d G U P A 1
H38 H 0.826069 0.551609 0.939623 0.053 Uiso 0.586(4) 1 calc R U P A 1
C39 C 0.8812(3) 0.4955(4) 1.0365(2) 0.0473(16) Uani 0.586(4) 1 d G U P A 1
H39 H 0.876273 0.572092 1.058169 0.057 Uiso 0.586(4) 1 calc R U P A 1
C40 C 0.9182(3) 0.3956(4) 1.07512(14) 0.0443(14) Uani 0.586(4) 1 d G U P A 1
H40 H 0.938541 0.403903 1.123248 0.053 Uiso 0.586(4) 1 calc R U P A 1
C41 C 0.9253(3) 0.2835(4) 1.04336(19) 0.0530(19) Uani 0.586(4) 1 d G U P A 1
H41 H 0.950607 0.215230 1.069783 0.064 Uiso 0.586(4) 1 calc R U P A 1
C42 C 0.8955(3) 0.2713(4) 0.9729(2) 0.0449(15) Uani 0.586(4) 1 d G U P A 1
H42 H 0.900404 0.194745 0.951237 0.054 Uiso 0.586(4) 1 calc R U P A 1
C37A C 0.8568(3) 0.4024(7) 0.9257(2) 0.0289(18) Uani 0.414(4) 1 d DG U P A 2
C38A C 0.9301(3) 0.4102(7) 0.9529(3) 0.0383(17) Uani 0.414(4) 1 d G U P A 2
H38A H 0.958806 0.384405 0.926482 0.046 Uiso 0.414(4) 1 calc R U P A 2
C39A C 0.9614(2) 0.4558(7) 1.0188(3) 0.050(2) Uani 0.414(4) 1 d G U P A 2
H39A H 1.011500 0.461084 1.037401 0.060 Uiso 0.414(4) 1 calc R U P A 2
C40A C 0.9194(3) 0.4935(7) 1.0574(2) 0.049(2) Uani 0.414(4) 1 d G U P A 2
H40A H 0.940756 0.524630 1.102468 0.059 Uiso 0.414(4) 1 calc R U P A 2
C41A C 0.8460(3) 0.4857(7) 1.0302(3) 0.0418(18) Uani 0.414(4) 1 d G U P A 2
H41A H 0.817316 0.511496 1.056615 0.050 Uiso 0.414(4) 1 calc R U P A 2
C42A C 0.8147(2) 0.4401(7) 0.9643(3) 0.0301(15) Uani 0.414(4) 1 d G U P A 2
H42A H 0.764619 0.434817 0.945696 0.036 Uiso 0.414(4) 1 calc R U P A 2
O7 O 0.8559(3) 0.7938(5) 0.9414(3) 0.0990(18) Uani 0.733(6) 1 d G U P B 1
C43 C 0.9253(3) 0.8491(7) 0.9699(4) 0.100(2) Uani 0.733(6) 1 d G U P B 1
H43A H 0.945662 0.869066 0.933262 0.121 Uiso 0.733(6) 1 calc R U P B 1
H43B H 0.957615 0.790444 1.002542 0.121 Uiso 0.733(6) 1 calc R U P B 1
C44 C 0.9153(4) 0.9697(7) 1.0066(4) 0.109(3) Uani 0.733(6) 1 d G U P B 1
H44A H 0.903799 1.042416 0.974996 0.131 Uiso 0.733(6) 1 calc R U P B 1
H44B H 0.957983 0.989343 1.045753 0.131 Uiso 0.733(6) 1 calc R U P B 1
C45 C 0.8523(4) 0.9336(8) 1.0304(4) 0.090(2) Uani 0.733(6) 1 d G U P B 1
H45A H 0.867786 0.883419 1.073017 0.108 Uiso 0.733(6) 1 calc R U P B 1
H45B H 0.826386 1.008906 1.037654 0.108 Uiso 0.733(6) 1 calc R U P B 1
C46 C 0.8071(2) 0.8550(7) 0.9698(4) 0.091(2) Uani 0.733(6) 1 d G U P B 1
H46A H 0.779145 0.791796 0.985241 0.109 Uiso 0.733(6) 1 calc R U P B 1
H46B H 0.774128 0.909690 0.935156 0.109 Uiso 0.733(6) 1 calc R U P B 1
O7A O 0.9103(9) 0.7966(19) 1.0625(8) 0.121(4) Uani 0.267(6) 1 d G U P B 2
C43A C 0.9265(8) 0.9023(19) 1.0262(10) 0.089(3) Uani 0.267(6) 1 d G U P B 2
H43C H 0.974532 0.893437 1.022520 0.107 Uiso 0.267(6) 1 calc R U P B 2
H43D H 0.924386 0.981766 1.050455 0.107 Uiso 0.267(6) 1 calc R U P B 2
C44A C 0.8705(11) 0.902(2) 0.9550(9) 0.102(3) Uani 0.267(6) 1 d G U P B 2
H44C H 0.884954 0.848264 0.922789 0.123 Uiso 0.267(6) 1 calc R U P B 2
H44D H 0.860964 0.988343 0.936114 0.123 Uiso 0.267(6) 1 calc R U P B 2
C45A C 0.8059(7) 0.847(2) 0.9706(10) 0.092(3) Uani 0.267(6) 1 d G U P B 2
H45C H 0.781139 0.912500 0.988621 0.110 Uiso 0.267(6) 1 calc R U P B 2
H45D H 0.772034 0.808292 0.929565 0.110 Uiso 0.267(6) 1 calc R U P B 2
C46A C 0.8409(10) 0.7487(18) 1.0252(10) 0.104(3) Uani 0.267(6) 1 d G U P B 2
H46C H 0.812664 0.736075 1.056219 0.125 Uiso 0.267(6) 1 calc R U P B 2
H46D H 0.844861 0.667197 1.003485 0.125 Uiso 0.267(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0130
-1.00 0.00 0.00 0.0160
-1.00 -1.00 2.00 0.0960
1.00 2.00 -1.00 0.1410
1.00 0.00 -2.00 0.1440
1.00 -1.00 -2.00 0.0730
-1.00 2.00 2.00 0.0900
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 Fe1 C3 91.92(16) . . ?
C2 Fe1 C1 94.30(17) . . ?
C3 Fe1 C1 173.50(16) . . ?
C2 Fe1 P1 101.95(11) . . ?
C3 Fe1 P1 89.02(10) . . ?
C1 Fe1 P1 91.51(11) . . ?
C2 Fe1 S1 149.38(11) . . ?
C3 Fe1 S1 97.62(11) . . ?
C1 Fe1 S1 76.04(12) . . ?
P1 Fe1 S1 107.22(3) . . ?
C2 Fe1 Fe2 99.94(11) . . ?
C3 Fe1 Fe2 79.84(10) . . ?
C1 Fe1 Fe2 97.22(11) . . ?
P1 Fe1 Fe2 155.71(3) . . ?
S1 Fe1 Fe2 53.87(2) . . ?
C5 Fe2 C4 93.31(16) . . ?
C5 Fe2 C6 99.73(17) . . ?
C4 Fe2 C6 166.37(16) . . ?
C5 Fe2 P2 99.83(11) . . ?
C4 Fe2 P2 92.35(11) . . ?
C6 Fe2 P2 89.29(12) . . ?
C5 Fe2 S1 148.22(11) . . ?
C4 Fe2 S1 90.10(11) . . ?
C6 Fe2 S1 76.74(11) . . ?
P2 Fe2 S1 111.59(3) . . ?
C5 Fe2 Fe1 95.36(11) . . ?
C4 Fe2 Fe1 81.37(11) . . ?
C6 Fe2 Fe1 93.45(11) . . ?
P2 Fe2 Fe1 163.88(3) . . ?
S1 Fe2 Fe1 53.96(2) . . ?
Fe2 S1 Fe1 72.17(3) . . ?
C13 P1 C7 104.03(14) . . ?
C13 P1 C19 103.29(14) . . ?
C7 P1 C19 102.75(13) . . ?
C13 P1 Fe1 113.87(10) . . ?
C7 P1 Fe1 115.40(10) . . ?
C19 P1 Fe1 115.89(10) . . ?
C37A P2 C31 109.6(2) . . ?
C37A P2 C25A 105.7(8) . . ?
C31 P2 C25A 100.0(7) . . ?
C31 P2 C25 103.8(6) . . ?
C31 P2 C37 102.01(19) . . ?
C25 P2 C37 101.7(6) . . ?
C37A P2 Fe2 107.5(3) . . ?
C31 P2 Fe2 114.30(10) . . ?
C25A P2 Fe2 119.1(7) . . ?
C25 P2 Fe2 114.4(6) . . ?
C37 P2 Fe2 118.66(14) . . ?
O1 C1 Fe1 177.7(3) . . ?
O2 C2 Fe1 178.0(3) . . ?
O3 C3 Fe1 175.1(3) . . ?
O4 C4 Fe2 177.4(3) . . ?
O5 C5 Fe2 175.7(4) . . ?
O6 C6 Fe2 177.7(4) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 P1 121.4(2) . . ?
C8 C7 P1 119.2(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 P1 119.7(2) . . ?
C14 C13 P1 122.3(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 P1 121.0(2) . . ?
C24 C19 P1 119.7(2) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P2 121.6(8) . . ?
C30 C25 P2 118.4(8) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A P2 121.3(11) . . ?
C30A C25A P2 118.7(11) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 117.1(2) . . ?
C36 C31 P2 124.0(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P2 119.9(2) . . ?
C42 C37 P2 120.0(2) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A P2 121.4(3) . . ?
C42A C37A P2 118.5(3) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C43 O7 C46 109.5 . . ?
O7 C43 C44 106.4 . . ?
O7 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O7 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 101.5 . . ?
C43 C44 H44A 111.5 . . ?
C45 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C45 C44 H44B 111.5 . . ?
H44A C44 H44B 109.3 . . ?
C46 C45 C44 101.5 . . ?
C46 C45 H45A 111.5 . . ?
C44 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
O7 C46 C45 106.4 . . ?
O7 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O7 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C43A O7A C46A 109.5 . . ?
O7A C43A C44A 106.4 . . ?
O7A C43A H43C 110.4 . . ?
C44A C43A H43C 110.4 . . ?
O7A C43A H43D 110.4 . . ?
C44A C43A H43D 110.4 . . ?
H43C C43A H43D 108.6 . . ?
C43A C44A C45A 101.5 . . ?
C43A C44A H44C 111.5 . . ?
C45A C44A H44C 111.5 . . ?
C43A C44A H44D 111.5 . . ?
C45A C44A H44D 111.5 . . ?
H44C C44A H44D 109.3 . . ?
C46A C45A C44A 101.5 . . ?
C46A C45A H45C 111.5 . . ?
C44A C45A H45C 111.5 . . ?
C46A C45A H45D 111.5 . . ?
C44A C45A H45D 111.5 . . ?
H45C C45A H45D 109.3 . . ?
O7A C46A C45A 106.4 . . ?
O7A C46A H46C 110.4 . . ?
C45A C46A H46C 110.4 . . ?
O7A C46A H46D 110.4 . . ?
C45A C46A H46D 110.4 . . ?
H46C C46A H46D 108.6 . . ?
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 C2 1.775(4) . ?
Fe1 C3 1.810(3) . ?
Fe1 C1 1.818(4) . ?
Fe1 P1 2.2383(8) . ?
Fe1 S1 2.2844(9) . ?
Fe1 Fe2 2.6892(6) . ?
Fe2 C5 1.782(3) . ?
Fe2 C4 1.802(4) . ?
Fe2 C6 1.824(4) . ?
Fe2 P2 2.2383(9) . ?
Fe2 S1 2.2817(9) . ?
P1 C13 1.827(3) . ?
P1 C7 1.830(3) . ?
P1 C19 1.833(3) . ?
P2 C37A 1.797(4) . ?
P2 C31 1.824(3) . ?
P2 C25A 1.842(6) . ?
P2 C25 1.850(5) . ?
P2 C37 1.890(3) . ?
O1 C1 1.140(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.140(4) . ?
O4 C4 1.134(4) . ?
O5 C5 1.145(4) . ?
O6 C6 1.145(4) . ?
C7 C12 1.388(4) . ?
C7 C8 1.404(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
O7 C43 1.4432 . ?
O7 C46 1.4432 . ?
C43 C44 1.5349 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.5387 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.5349 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O7A C43A 1.4433 . ?
O7A C46A 1.4433 . ?
C43A C44A 1.5349 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.5388 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.5349 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
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
C13 P1 C7 C12 -128.6(3) . . . . ?
C19 P1 C7 C12 -21.1(3) . . . . ?
Fe1 P1 C7 C12 106.0(3) . . . . ?
C13 P1 C7 C8 55.2(3) . . . . ?
C19 P1 C7 C8 162.6(3) . . . . ?
Fe1 P1 C7 C8 -70.3(3) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
P1 C7 C8 C9 176.5(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
P1 C7 C12 C11 -176.4(3) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C7 P1 C13 C18 -164.0(3) . . . . ?
C19 P1 C13 C18 89.0(3) . . . . ?
Fe1 P1 C13 C18 -37.5(3) . . . . ?
C7 P1 C13 C14 17.0(3) . . . . ?
C19 P1 C13 C14 -90.0(3) . . . . ?
Fe1 P1 C13 C14 143.4(2) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
P1 C13 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
P1 C13 C18 C17 -179.9(3) . . . . ?
C13 P1 C19 C20 34.0(3) . . . . ?
C7 P1 C19 C20 -74.0(3) . . . . ?
Fe1 P1 C19 C20 159.2(2) . . . . ?
C13 P1 C19 C24 -148.8(2) . . . . ?
C7 P1 C19 C24 103.2(3) . . . . ?
Fe1 P1 C19 C24 -23.6(3) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
P1 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
P1 C19 C24 C23 -177.2(2) . . . . ?
C31 P2 C25 C26 -12.2(8) . . . . ?
C37 P2 C25 C26 93.4(7) . . . . ?
Fe2 P2 C25 C26 -137.4(6) . . . . ?
C31 P2 C25 C30 167.7(7) . . . . ?
C37 P2 C25 C30 -86.7(8) . . . . ?
Fe2 P2 C25 C30 42.5(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
P2 C25 C26 C27 179.9(11) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
P2 C25 C30 C29 -179.9(10) . . . . ?
C37A P2 C25A C26A 108.3(8) . . . . ?
C31 P2 C25A C26A -5.5(9) . . . . ?
Fe2 P2 C25A C26A -130.7(8) . . . . ?
C37A P2 C25A C30A -72.7(12) . . . . ?
C31 P2 C25A C30A 173.5(10) . . . . ?
Fe2 P2 C25A C30A 48.3(13) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
P2 C25A C26A C27A 179.0(14) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
P2 C25A C30A C29A -179.0(14) . . . . ?
C37A P2 C31 C32 169.0(3) . . . . ?
C25A P2 C31 C32 -80.2(8) . . . . ?
C25 P2 C31 C32 -77.0(6) . . . . ?
C37 P2 C31 C32 177.6(3) . . . . ?
Fe2 P2 C31 C32 48.3(3) . . . . ?
C37A P2 C31 C36 -14.4(4) . . . . ?
C25A P2 C31 C36 96.4(8) . . . . ?
C25 P2 C31 C36 99.6(7) . . . . ?
C37 P2 C31 C36 -5.8(3) . . . . ?
Fe2 P2 C31 C36 -135.1(3) . . . . ?
C36 C31 C32 C33 -1.3(5) . . . . ?
P2 C31 C32 C33 175.5(3) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 1.4(6) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
P2 C31 C36 C35 -176.6(3) . . . . ?
C31 P2 C37 C38 -105.0(3) . . . . ?
C25 P2 C37 C38 147.9(6) . . . . ?
Fe2 P2 C37 C38 21.5(3) . . . . ?
C31 P2 C37 C42 71.9(3) . . . . ?
C25 P2 C37 C42 -35.1(7) . . . . ?
Fe2 P2 C37 C42 -161.5(2) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
P2 C37 C38 C39 177.0(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
P2 C37 C42 C41 -177.0(4) . . . . ?
C31 P2 C37A C38A 139.8(4) . . . . ?
C25A P2 C37A C38A 32.8(9) . . . . ?
Fe2 P2 C37A C38A -95.4(4) . . . . ?
C31 P2 C37A C42A -43.6(4) . . . . ?
C25A P2 C37A C42A -150.6(8) . . . . ?
Fe2 P2 C37A C42A 81.2(4) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
P2 C37A C38A C39A 176.6(6) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
P2 C37A C42A C41A -176.7(6) . . . . ?
C46 O7 C43 C44 -12.3 . . . . ?
O7 C43 C44 C45 31.5 . . . . ?
C43 C44 C45 C46 -37.4 . . . . ?
C43 O7 C46 C45 -12.4 . . . . ?
C44 C45 C46 O7 31.5 . . . . ?
C46A O7A C43A C44A -12.4 . . . . ?
O7A C43A C44A C45A 31.5 . . . . ?
C43A C44A C45A C46A -37.4 . . . . ?
C43A O7A C46A C45A -12.4 . . . . ?
C44A C45A C46A O7A 31.5 . . . . ?
