# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2424974'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H20 Fe2 O6 P2 S2'
_chemical_formula_weight         726.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.259(3)
_cell_length_b                   15.825(3)
_cell_length_c                   16.510(4)
_cell_angle_alpha                86.072(5)
_cell_angle_beta                 71.586(5)
_cell_angle_gamma                89.707(5)
_cell_volume                     3031.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5307
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.71

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.244
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81304
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.290
_diffrn_reflns_theta_max         24.815
_diffrn_reflns_theta_full        24.815
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10431
_reflns_number_gt                5888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+25.0232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10431
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.21766(11) 0.76472(9) 0.77484(8) 0.0310(4) Uani 1 1 d . . . . .
Fe2 Fe -0.18139(11) 0.63241(9) 0.68268(8) 0.0314(4) Uani 1 1 d . . . . .
Fe3 Fe 0.60108(12) 0.12007(9) 0.84442(8) 0.0313(4) Uani 1 1 d . . . . .
Fe4 Fe 0.68098(11) 0.25890(9) 0.75032(9) 0.0327(4) Uani 1 1 d . . . . .
P1 P -0.0543(2) 0.66289(15) 0.82431(14) 0.0246(5) Uani 1 1 d . . . . .
P2 P 0.0251(2) 0.73295(16) 0.62665(15) 0.0274(6) Uani 1 1 d . . . . .
P3 P 0.4052(2) 0.22919(16) 0.87067(15) 0.0287(6) Uani 1 1 d . . . . .
P4 P 0.5234(2) 0.18214(16) 0.67796(15) 0.0298(6) Uani 1 1 d . . . . .
S1 S -0.2075(2) 0.69234(16) 0.90533(15) 0.0324(6) Uani 1 1 d . . . . .
S2 S -0.0681(2) 0.70721(17) 0.55060(15) 0.0359(6) Uani 1 1 d . . . . .
S3 S 0.4654(2) 0.18424(16) 0.96420(15) 0.0353(6) Uani 1 1 d . . . . .
S4 S 0.6846(2) 0.21857(17) 0.61141(15) 0.0369(6) Uani 1 1 d . . . . .
O1 O -0.1732(7) 0.9214(5) 0.8461(5) 0.061(2) Uani 1 1 d . . . . .
O2 O -0.4705(6) 0.7495(6) 0.8377(5) 0.076(3) Uani 1 1 d . . . . .
O3 O -0.2346(7) 0.8636(5) 0.6244(5) 0.065(2) Uani 1 1 d . . . . .
O4 O -0.3080(7) 0.5298(6) 0.8362(5) 0.066(2) Uani 1 1 d . . . . .
O5 O -0.3943(7) 0.6431(6) 0.6358(6) 0.078(3) Uani 1 1 d . . . . .
O6 O -0.0849(6) 0.4754(5) 0.6072(5) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.4725(7) -0.0434(5) 0.8855(5) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.7536(7) 0.0839(5) 0.9478(5) 0.063(2) Uani 1 1 d . . . . .
O9 O 0.7801(7) 0.0517(5) 0.7041(5) 0.060(2) Uani 1 1 d . . . . .
O10 O 0.7092(6) 0.2976(5) 0.9117(5) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.9325(7) 0.2518(6) 0.6873(5) 0.073(3) Uani 1 1 d . . . . .
O12 O 0.6403(7) 0.4330(5) 0.6982(5) 0.061(2) Uani 1 1 d . . . . .
C1 C -0.0709(7) 0.6981(5) 0.7253(5) 0.024(2) Uani 1 1 d . . . . .
C2 C -0.1886(9) 0.8590(7) 0.8181(7) 0.044(3) Uani 1 1 d . . . . .
C3 C -0.3716(10) 0.7560(7) 0.8141(7) 0.046(3) Uani 1 1 d . . . . .
C4 C -0.2214(9) 0.8200(7) 0.6810(6) 0.043(3) Uani 1 1 d . . . . .
C5 C -0.2562(9) 0.5761(7) 0.7779(7) 0.045(3) Uani 1 1 d . . . . .
C6 C -0.3100(9) 0.6399(7) 0.6529(7) 0.047(3) Uani 1 1 d . . . . .
C7 C -0.1198(9) 0.5375(7) 0.6362(6) 0.042(3) Uani 1 1 d . . . . .
C8 C 0.0618(7) 0.7125(6) 0.8520(5) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.0392(9) 0.7744(6) 0.9096(6) 0.039(3) Uani 1 1 d . . . . .
H9 H -0.037564 0.791342 0.936257 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1304(10) 0.8122(7) 0.9285(7) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.115419 0.855486 0.967490 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2409(9) 0.7874(7) 0.8914(7) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.302173 0.812535 0.905498 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2634(8) 0.7257(7) 0.8333(7) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.340114 0.709166 0.805952 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1731(8) 0.6885(6) 0.8155(6) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.188384 0.644927 0.776769 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0313(7) 0.5497(6) 0.8362(5) 0.026(2) Uani 1 1 d . . . . .
C15 C -0.0757(9) 0.5089(6) 0.9181(6) 0.040(3) Uani 1 1 d . . . . .
H15 H -0.110880 0.540472 0.966273 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0673(9) 0.4216(7) 0.9277(7) 0.049(3) Uani 1 1 d . . . . .
H16 H -0.100716 0.392985 0.982467 0.058 Uiso 1 1 calc R U . . .
C17 C -0.0120(9) 0.3761(7) 0.8599(8) 0.050(3) Uani 1 1 d . . . . .
H17 H -0.006096 0.316423 0.868173 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0354(9) 0.4156(7) 0.7795(7) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.073119 0.383665 0.732218 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0272(8) 0.5034(6) 0.7685(6) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.062368 0.531520 0.713745 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1615(8) 0.6810(5) 0.5930(5) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.2575(8) 0.7128(6) 0.6101(6) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.250850 0.762386 0.640506 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3611(9) 0.6732(7) 0.5833(7) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.425994 0.696556 0.593998 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3722(9) 0.6008(8) 0.5416(7) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.443299 0.572091 0.526167 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2794(10) 0.5695(7) 0.5220(6) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.288119 0.520617 0.490316 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1745(8) 0.6080(6) 0.5477(6) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.110979 0.585174 0.534713 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0637(7) 0.8448(6) 0.6155(6) 0.028(2) Uani 1 1 d . . . . .
C27 C 0.0748(9) 0.8858(7) 0.6835(7) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.060931 0.856600 0.738090 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1073(10) 0.9721(8) 0.6701(9) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.115668 1.001949 0.715829 0.076 Uiso 1 1 calc R U . . .
C29 C 0.1264(10) 1.0122(8) 0.5917(10) 0.062(4) Uani 1 1 d . . . . .
H29 H 0.145278 1.071023 0.584193 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1199(9) 0.9727(8) 0.5248(8) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.138514 1.001887 0.469771 0.064 Uiso 1 1 calc R U . . .
C31 C 0.0854(8) 0.8877(7) 0.5366(7) 0.043(3) Uani 1 1 d . . . . .
H31 H 0.076787 0.859296 0.490076 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5210(7) 0.2025(5) 0.7817(5) 0.025(2) Uani 1 1 d . . . . .
C33 C 0.5197(9) 0.0223(8) 0.8704(7) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.6931(9) 0.0980(6) 0.9074(6) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.7057(9) 0.0835(7) 0.7558(6) 0.039(3) Uani 1 1 d . . . . .
C36 C 0.6905(9) 0.2786(7) 0.8517(6) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.8362(9) 0.2556(7) 0.7118(7) 0.047(3) Uani 1 1 d . . . . .
C38 C 0.6573(9) 0.3659(7) 0.7185(7) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.2729(7) 0.1753(6) 0.8748(6) 0.029(2) Uani 1 1 d . . . . .
C40 C 0.2321(8) 0.1078(6) 0.9361(6) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.270076 0.093828 0.977152 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1367(9) 0.0616(7) 0.9370(7) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.111034 0.015073 0.978225 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0775(9) 0.0807(7) 0.8801(7) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.011899 0.048070 0.881716 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1154(8) 0.1484(7) 0.8208(7) 0.042(3) Uani 1 1 d . . . . .
H43 H 0.075368 0.163206 0.781243 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2125(8) 0.1950(6) 0.8185(6) 0.035(2) Uani 1 1 d . . . . .
H44 H 0.237717 0.241556 0.777203 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3741(8) 0.3423(6) 0.8793(5) 0.028(2) Uani 1 1 d . . . . .
C46 C 0.2832(9) 0.3787(7) 0.8605(7) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.231706 0.345450 0.842760 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2669(11) 0.4666(8) 0.8679(8) 0.059(3) Uani 1 1 d . . . . .
H47 H 0.205421 0.492883 0.852899 0.071 Uiso 1 1 calc R U . . .
C48 C 0.3362(10) 0.5129(7) 0.8955(7) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.323366 0.571815 0.901055 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4251(10) 0.4761(7) 0.9156(8) 0.059(3) Uani 1 1 d . . . . .
H49 H 0.475226 0.509660 0.934435 0.071 Uiso 1 1 calc R U . . .
C50 C 0.4438(9) 0.3901(8) 0.9089(8) 0.055(3) Uani 1 1 d . . . . .
H50 H 0.504955 0.364501 0.924837 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4211(8) 0.2410(6) 0.6392(6) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.3554(9) 0.2051(7) 0.5981(7) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.364915 0.146852 0.587329 0.054 Uiso 1 1 calc R U . . .
C53 C 0.2744(10) 0.2507(7) 0.5712(7) 0.055(3) Uani 1 1 d . . . . .
H53 H 0.227373 0.223656 0.544340 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2633(9) 0.3367(7) 0.5843(7) 0.045(3) Uani 1 1 d . . . . .
H54 H 0.210535 0.369438 0.564433 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3296(8) 0.3742(7) 0.6263(7) 0.044(3) Uani 1 1 d . . . . .
H55 H 0.320014 0.432353 0.637207 0.053 Uiso 1 1 calc R U . . .
C56 C 0.4088(8) 0.3284(6) 0.6522(6) 0.038(3) Uani 1 1 d . . . . .
H56 H 0.455851 0.355306 0.679195 0.046 Uiso 1 1 calc R U . . .
C57 C 0.4976(8) 0.0710(6) 0.6638(6) 0.033(2) Uani 1 1 d . . . . .
C58 C 0.4012(10) 0.0280(7) 0.7158(7) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.347539 0.054962 0.761074 0.058 Uiso 1 1 calc R U . . .
C59 C 0.3832(11) -0.0562(8) 0.7012(9) 0.063(3) Uani 1 1 d . . . . .
H59 H 0.316631 -0.086624 0.736431 0.075 Uiso 1 1 calc R U . . .
C60 C 0.4591(12) -0.0936(8) 0.6380(9) 0.063(4) Uani 1 1 d . . . . .
H60 H 0.448344 -0.151440 0.630034 0.075 Uiso 1 1 calc R U . . .
C61 C 0.5523(12) -0.0493(9) 0.5845(9) 0.073(4) Uani 1 1 d . . . . .
H61 H 0.603541 -0.075672 0.537655 0.087 Uiso 1 1 calc R U . . .
C62 C 0.5731(10) 0.0340(8) 0.5979(8) 0.054(3) Uani 1 1 d . . . . .
H62 H 0.639051 0.064315 0.561477 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C4 1.740(11) . ?
Fe1 C2 1.782(12) . ?
Fe1 C3 1.794(11) . ?
Fe1 C1 2.046(8) . ?
Fe1 S1 2.408(3) . ?
Fe1 Fe2 2.626(2) . ?
Fe2 C5 1.736(12) . ?
Fe2 C7 1.788(11) . ?
Fe2 C6 1.794(11) . ?
Fe2 C1 2.032(9) . ?
Fe2 S2 2.415(3) . ?
Fe3 C35 1.744(11) . ?
Fe3 C34 1.779(11) . ?
Fe3 C33 1.797(13) . ?
Fe3 C32 2.045(9) . ?
Fe3 S3 2.426(3) . ?
Fe3 Fe4 2.606(2) . ?
Fe4 C36 1.762(11) . ?
Fe4 C38 1.788(12) . ?
Fe4 C37 1.808(11) . ?
Fe4 C32 2.055(8) . ?
Fe4 S4 2.409(3) . ?
P1 C1 1.763(9) . ?
P1 C14 1.820(9) . ?
P1 C8 1.823(9) . ?
P1 S1 2.005(3) . ?
P2 C1 1.736(9) . ?
P2 C20 1.800(9) . ?
P2 C26 1.816(9) . ?
P2 S2 2.008(3) . ?
P3 C32 1.764(9) . ?
P3 C39 1.816(9) . ?
P3 C45 1.834(9) . ?
P3 S3 2.000(3) . ?
P4 C32 1.756(9) . ?
P4 C51 1.806(9) . ?
P4 C57 1.832(10) . ?
P4 S4 1.999(4) . ?
O1 C2 1.159(12) . ?
O2 C3 1.153(12) . ?
O3 C4 1.174(12) . ?
O4 C5 1.178(12) . ?
O5 C6 1.154(12) . ?
O6 C7 1.144(11) . ?
O7 C33 1.165(12) . ?
O8 C34 1.154(11) . ?
O9 C35 1.174(11) . ?
O10 C36 1.144(11) . ?
O11 C37 1.123(11) . ?
O12 C38 1.129(12) . ?
C8 C13 1.369(12) . ?
C8 C9 1.379(12) . ?
C9 C10 1.399(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.378(12) . ?
C14 C15 1.401(12) . ?
C15 C16 1.387(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.397(12) . ?
C20 C25 1.400(13) . ?
C21 C22 1.369(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.360(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.374(13) . ?
C26 C27 1.378(13) . ?
C27 C28 1.406(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.353(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.331(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C39 C44 1.379(12) . ?
C39 C40 1.398(13) . ?
C40 C41 1.378(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(13) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.362(13) . ?
C45 C50 1.365(14) . ?
C46 C47 1.412(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.328(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.354(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.355(13) . ?
C51 C56 1.414(13) . ?
C52 C53 1.390(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.353(14) . ?
C57 C58 1.373(14) . ?
C58 C59 1.401(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.330(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.365(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(16) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

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
C4 Fe1 C2 92.1(5) . . ?
C4 Fe1 C3 91.5(5) . . ?
C2 Fe1 C3 103.1(5) . . ?
C4 Fe1 C1 98.6(4) . . ?
C2 Fe1 C1 111.3(4) . . ?
C3 Fe1 C1 143.6(4) . . ?
C4 Fe1 S1 177.8(4) . . ?
C2 Fe1 S1 85.9(4) . . ?
C3 Fe1 S1 90.0(3) . . ?
C1 Fe1 S1 81.1(2) . . ?
C4 Fe1 Fe2 84.4(4) . . ?
C2 Fe1 Fe2 159.5(3) . . ?
C3 Fe1 Fe2 97.3(3) . . ?
C1 Fe1 Fe2 49.7(2) . . ?
S1 Fe1 Fe2 97.04(8) . . ?
C5 Fe2 C7 91.4(5) . . ?
C5 Fe2 C6 90.4(5) . . ?
C7 Fe2 C6 102.1(5) . . ?
C5 Fe2 C1 98.7(4) . . ?
C7 Fe2 C1 112.2(4) . . ?
C6 Fe2 C1 144.1(4) . . ?
C5 Fe2 S2 177.0(4) . . ?
C7 Fe2 S2 86.8(4) . . ?
C6 Fe2 S2 92.3(3) . . ?
C1 Fe2 S2 79.8(2) . . ?
C5 Fe2 Fe1 85.0(3) . . ?
C7 Fe2 Fe1 160.8(3) . . ?
C6 Fe2 Fe1 96.8(4) . . ?
C1 Fe2 Fe1 50.1(2) . . ?
S2 Fe2 Fe1 95.98(8) . . ?
C35 Fe3 C34 89.7(4) . . ?
C35 Fe3 C33 94.5(5) . . ?
C34 Fe3 C33 97.9(4) . . ?
C35 Fe3 C32 98.8(4) . . ?
C34 Fe3 C32 151.8(4) . . ?
C33 Fe3 C32 108.1(4) . . ?
C35 Fe3 S3 174.4(3) . . ?
C34 Fe3 S3 89.8(3) . . ?
C33 Fe3 S3 91.1(3) . . ?
C32 Fe3 S3 79.2(3) . . ?
C35 Fe3 Fe4 76.9(3) . . ?
C34 Fe3 Fe4 106.4(3) . . ?
C33 Fe3 Fe4 154.1(3) . . ?
C32 Fe3 Fe4 50.7(2) . . ?
S3 Fe3 Fe4 97.87(8) . . ?
C36 Fe4 C38 96.9(5) . . ?
C36 Fe4 C37 88.1(5) . . ?
C38 Fe4 C37 101.1(5) . . ?
C36 Fe4 C32 102.0(4) . . ?
C38 Fe4 C32 103.5(4) . . ?
C37 Fe4 C32 152.0(4) . . ?
C36 Fe4 S4 173.0(3) . . ?
C38 Fe4 S4 89.0(3) . . ?
C37 Fe4 S4 87.1(3) . . ?
C32 Fe4 S4 80.2(2) . . ?
C36 Fe4 Fe3 75.9(3) . . ?
C38 Fe4 Fe3 148.6(3) . . ?
C37 Fe4 Fe3 109.1(4) . . ?
C32 Fe4 Fe3 50.4(2) . . ?
S4 Fe4 Fe3 100.95(9) . . ?
C1 P1 C14 114.4(4) . . ?
C1 P1 C8 116.4(4) . . ?
C14 P1 C8 104.7(4) . . ?
C1 P1 S1 100.9(3) . . ?
C14 P1 S1 109.9(3) . . ?
C8 P1 S1 110.5(3) . . ?
C1 P2 C20 117.1(4) . . ?
C1 P2 C26 114.9(4) . . ?
C20 P2 C26 103.9(4) . . ?
C1 P2 S2 99.7(3) . . ?
C20 P2 S2 110.3(3) . . ?
C26 P2 S2 111.1(3) . . ?
C32 P3 C39 111.6(4) . . ?
C32 P3 C45 116.3(4) . . ?
C39 P3 C45 107.3(4) . . ?
C32 P3 S3 98.9(3) . . ?
C39 P3 S3 111.9(3) . . ?
C45 P3 S3 110.7(3) . . ?
C32 P4 C51 115.0(4) . . ?
C32 P4 C57 114.6(4) . . ?
C51 P4 C57 105.1(4) . . ?
C32 P4 S4 100.3(3) . . ?
C51 P4 S4 111.0(3) . . ?
C57 P4 S4 111.0(3) . . ?
P1 S1 Fe1 79.70(11) . . ?
P2 S2 Fe2 79.86(11) . . ?
P3 S3 Fe3 80.82(11) . . ?
P4 S4 Fe4 81.12(11) . . ?
P2 C1 P1 133.5(5) . . ?
P2 C1 Fe2 98.3(4) . . ?
P1 C1 Fe2 117.9(4) . . ?
P2 C1 Fe1 119.1(4) . . ?
P1 C1 Fe1 96.4(4) . . ?
Fe2 C1 Fe1 80.2(3) . . ?
O1 C2 Fe1 177.8(9) . . ?
O2 C3 Fe1 178.5(10) . . ?
O3 C4 Fe1 171.3(9) . . ?
O4 C5 Fe2 171.6(9) . . ?
O5 C6 Fe2 178.0(10) . . ?
O6 C7 Fe2 177.2(10) . . ?
C13 C8 C9 119.1(9) . . ?
C13 C8 P1 120.1(7) . . ?
C9 C8 P1 120.8(7) . . ?
C8 C9 C10 119.4(9) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.1(10) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C8 C13 C12 121.9(10) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C19 C14 C15 119.5(9) . . ?
C19 C14 P1 122.9(7) . . ?
C15 C14 P1 117.7(7) . . ?
C16 C15 C14 118.7(9) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 121.2(10) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.7(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.0(10) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 120.8(9) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C25 118.1(9) . . ?
C21 C20 P2 121.2(7) . . ?
C25 C20 P2 120.7(7) . . ?
C22 C21 C20 120.6(10) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.9(11) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.4(10) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.9(10) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C20 119.9(10) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C31 C26 C27 120.1(10) . . ?
C31 C26 P2 118.6(8) . . ?
C27 C26 P2 121.3(7) . . ?
C26 C27 C28 118.4(10) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 119.6(12) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 122.6(12) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 118.9(11) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 120.2(11) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
P4 C32 P3 130.0(5) . . ?
P4 C32 Fe3 118.6(5) . . ?
P3 C32 Fe3 98.3(4) . . ?
P4 C32 Fe4 98.0(4) . . ?
P3 C32 Fe4 122.6(5) . . ?
Fe3 C32 Fe4 79.0(3) . . ?
O7 C33 Fe3 176.3(10) . . ?
O8 C34 Fe3 179.5(10) . . ?
O9 C35 Fe3 170.9(9) . . ?
O10 C36 Fe4 171.0(10) . . ?
O11 C37 Fe4 178.5(11) . . ?
O12 C38 Fe4 178.7(10) . . ?
C44 C39 C40 117.9(8) . . ?
C44 C39 P3 123.6(7) . . ?
C40 C39 P3 118.4(7) . . ?
C41 C40 C39 119.9(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 122.1(10) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 118.4(10) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 120.2(10) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 121.5(9) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C50 119.7(9) . . ?
C46 C45 P3 122.8(7) . . ?
C50 C45 P3 117.4(8) . . ?
C45 C46 C47 118.9(9) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.9(11) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.9(11) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.7(11) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.8(10) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C56 118.4(9) . . ?
C52 C51 P4 122.9(8) . . ?
C56 C51 P4 118.7(7) . . ?
C51 C52 C53 122.1(10) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 118.9(10) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 119.6(10) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.6(10) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 120.3(10) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C57 C58 121.0(10) . . ?
C62 C57 P4 118.1(9) . . ?
C58 C57 P4 120.8(8) . . ?
C57 C58 C59 118.9(11) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.1(12) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 120.4(11) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 120.7(12) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 118.7(12) . . ?
C57 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?

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
C20 P2 C1 P1 37.1(8) . . . . ?
C26 P2 C1 P1 -85.2(7) . . . . ?
S2 P2 C1 P1 156.0(6) . . . . ?
C20 P2 C1 Fe2 -105.0(4) . . . . ?
C26 P2 C1 Fe2 132.6(4) . . . . ?
S2 P2 C1 Fe2 13.8(3) . . . . ?
C20 P2 C1 Fe1 171.6(4) . . . . ?
C26 P2 C1 Fe1 49.3(6) . . . . ?
S2 P2 C1 Fe1 -69.5(5) . . . . ?
C14 P1 C1 P2 -88.7(7) . . . . ?
C8 P1 C1 P2 33.8(8) . . . . ?
S1 P1 C1 P2 153.4(6) . . . . ?
C14 P1 C1 Fe2 47.9(6) . . . . ?
C8 P1 C1 Fe2 170.4(4) . . . . ?
S1 P1 C1 Fe2 -70.0(4) . . . . ?
C14 P1 C1 Fe1 130.2(4) . . . . ?
C8 P1 C1 Fe1 -107.4(4) . . . . ?
S1 P1 C1 Fe1 12.3(3) . . . . ?
C1 P1 C8 C13 -77.8(8) . . . . ?
C14 P1 C8 C13 49.6(8) . . . . ?
S1 P1 C8 C13 167.8(7) . . . . ?
C1 P1 C8 C9 102.1(8) . . . . ?
C14 P1 C8 C9 -130.5(8) . . . . ?
S1 P1 C8 C9 -12.2(9) . . . . ?
C13 C8 C9 C10 0.9(15) . . . . ?
P1 C8 C9 C10 -179.0(8) . . . . ?
C8 C9 C10 C11 -0.9(17) . . . . ?
C9 C10 C11 C12 1.3(17) . . . . ?
C10 C11 C12 C13 -1.7(17) . . . . ?
C9 C8 C13 C12 -1.4(15) . . . . ?
P1 C8 C13 C12 178.6(8) . . . . ?
C11 C12 C13 C8 1.8(16) . . . . ?
C1 P1 C14 C19 32.9(9) . . . . ?
C8 P1 C14 C19 -95.7(8) . . . . ?
S1 P1 C14 C19 145.6(7) . . . . ?
C1 P1 C14 C15 -147.0(7) . . . . ?
C8 P1 C14 C15 84.4(8) . . . . ?
S1 P1 C14 C15 -34.4(8) . . . . ?
C19 C14 C15 C16 -5.0(14) . . . . ?
P1 C14 C15 C16 174.9(8) . . . . ?
C14 C15 C16 C17 3.3(16) . . . . ?
C15 C16 C17 C18 -1.2(17) . . . . ?
C16 C17 C18 C19 0.7(16) . . . . ?
C15 C14 C19 C18 4.7(14) . . . . ?
P1 C14 C19 C18 -175.2(7) . . . . ?
C17 C18 C19 C14 -2.6(15) . . . . ?
C1 P2 C20 C21 -92.8(8) . . . . ?
C26 P2 C20 C21 35.0(8) . . . . ?
S2 P2 C20 C21 154.1(7) . . . . ?
C1 P2 C20 C25 88.1(8) . . . . ?
C26 P2 C20 C25 -144.0(7) . . . . ?
S2 P2 C20 C25 -24.9(8) . . . . ?
C25 C20 C21 C22 -0.2(14) . . . . ?
P2 C20 C21 C22 -179.3(8) . . . . ?
C20 C21 C22 C23 -1.8(16) . . . . ?
C21 C22 C23 C24 3.5(17) . . . . ?
C22 C23 C24 C25 -3.2(16) . . . . ?
C23 C24 C25 C20 1.2(15) . . . . ?
C21 C20 C25 C24 0.5(14) . . . . ?
P2 C20 C25 C24 179.6(7) . . . . ?
C1 P2 C26 C31 -146.5(7) . . . . ?
C20 P2 C26 C31 84.2(8) . . . . ?
S2 P2 C26 C31 -34.3(8) . . . . ?
C1 P2 C26 C27 35.5(9) . . . . ?
C20 P2 C26 C27 -93.8(9) . . . . ?
S2 P2 C26 C27 147.7(7) . . . . ?
C31 C26 C27 C28 0.7(15) . . . . ?
P2 C26 C27 C28 178.7(8) . . . . ?
C26 C27 C28 C29 0.1(17) . . . . ?
C27 C28 C29 C30 -2.5(19) . . . . ?
C28 C29 C30 C31 3.9(19) . . . . ?
C27 C26 C31 C30 0.7(14) . . . . ?
P2 C26 C31 C30 -177.3(8) . . . . ?
C29 C30 C31 C26 -3.0(16) . . . . ?
C51 P4 C32 P3 32.4(8) . . . . ?
C57 P4 C32 P3 -89.6(7) . . . . ?
S4 P4 C32 P3 151.4(6) . . . . ?
C51 P4 C32 Fe3 164.6(5) . . . . ?
C57 P4 C32 Fe3 42.6(6) . . . . ?
S4 P4 C32 Fe3 -76.4(5) . . . . ?
C51 P4 C32 Fe4 -113.7(4) . . . . ?
C57 P4 C32 Fe4 124.4(4) . . . . ?
S4 P4 C32 Fe4 5.4(4) . . . . ?
C39 P3 C32 P4 35.7(8) . . . . ?
C45 P3 C32 P4 -87.9(7) . . . . ?
S3 P3 C32 P4 153.6(6) . . . . ?
C39 P3 C32 Fe3 -103.2(4) . . . . ?
C45 P3 C32 Fe3 133.2(4) . . . . ?
S3 P3 C32 Fe3 14.7(3) . . . . ?
C39 P3 C32 Fe4 174.6(5) . . . . ?
C45 P3 C32 Fe4 51.0(7) . . . . ?
S3 P3 C32 Fe4 -67.5(5) . . . . ?
C32 P3 C39 C44 -71.3(9) . . . . ?
C45 P3 C39 C44 57.3(9) . . . . ?
S3 P3 C39 C44 178.9(7) . . . . ?
C32 P3 C39 C40 106.0(8) . . . . ?
C45 P3 C39 C40 -125.4(7) . . . . ?
S3 P3 C39 C40 -3.8(8) . . . . ?
C44 C39 C40 C41 2.2(14) . . . . ?
P3 C39 C40 C41 -175.2(8) . . . . ?
C39 C40 C41 C42 -1.5(16) . . . . ?
C40 C41 C42 C43 0.0(16) . . . . ?
C41 C42 C43 C44 0.8(16) . . . . ?
C40 C39 C44 C43 -1.5(14) . . . . ?
P3 C39 C44 C43 175.8(7) . . . . ?
C42 C43 C44 C39 0.0(15) . . . . ?
C32 P3 C45 C46 104.6(9) . . . . ?
C39 P3 C45 C46 -21.2(9) . . . . ?
S3 P3 C45 C46 -143.6(8) . . . . ?
C32 P3 C45 C50 -77.8(9) . . . . ?
C39 P3 C45 C50 156.4(8) . . . . ?
S3 P3 C45 C50 34.1(9) . . . . ?
C50 C45 C46 C47 3.3(15) . . . . ?
P3 C45 C46 C47 -179.1(8) . . . . ?
C45 C46 C47 C48 -2.3(17) . . . . ?
C46 C47 C48 C49 1.1(19) . . . . ?
C47 C48 C49 C50 -0.9(19) . . . . ?
C46 C45 C50 C49 -3.2(16) . . . . ?
P3 C45 C50 C49 179.1(9) . . . . ?
C48 C49 C50 C45 2.0(18) . . . . ?
C32 P4 C51 C52 -135.4(8) . . . . ?
C57 P4 C51 C52 -8.4(10) . . . . ?
S4 P4 C51 C52 111.7(9) . . . . ?
C32 P4 C51 C56 44.6(9) . . . . ?
C57 P4 C51 C56 171.5(7) . . . . ?
S4 P4 C51 C56 -68.4(8) . . . . ?
C56 C51 C52 C53 -2.1(16) . . . . ?
P4 C51 C52 C53 177.8(9) . . . . ?
C51 C52 C53 C54 2.3(17) . . . . ?
C52 C53 C54 C55 -2.4(17) . . . . ?
C53 C54 C55 C56 2.4(16) . . . . ?
C54 C55 C56 C51 -2.3(15) . . . . ?
C52 C51 C56 C55 2.1(14) . . . . ?
P4 C51 C56 C55 -177.8(8) . . . . ?
C32 P4 C57 C62 -128.8(8) . . . . ?
C51 P4 C57 C62 103.9(8) . . . . ?
S4 P4 C57 C62 -16.1(9) . . . . ?
C32 P4 C57 C58 54.6(9) . . . . ?
C51 P4 C57 C58 -72.7(9) . . . . ?
S4 P4 C57 C58 167.3(7) . . . . ?
C62 C57 C58 C59 1.7(15) . . . . ?
P4 C57 C58 C59 178.2(8) . . . . ?
C57 C58 C59 C60 0.4(17) . . . . ?
C58 C59 C60 C61 -3.0(19) . . . . ?
C59 C60 C61 C62 4(2) . . . . ?
C58 C57 C62 C61 -1.1(16) . . . . ?
P4 C57 C62 C61 -177.7(8) . . . . ?
C60 C61 C62 C57 -1.6(18) . . . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_PLAT341_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01583 Ang.  
RESPONSE: This alert is generated because of the quality and the relatively 
weak diffraction of the crystal.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2424975'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 O P2 S2'
_chemical_formula_weight         474.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.929(3)
_cell_length_b                   9.3898(12)
_cell_length_c                   21.714(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.245(3)
_cell_angle_gamma                90
_cell_volume                     4704.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5483
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.47

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80799
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4822
_reflns_number_gt                2980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+13.0490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.34925(5) 0.55309(11) 0.28486(5) 0.0343(3) Uani 1 1 d . . . . .
P2 P 0.37249(4) 0.49434(11) 0.44107(5) 0.0324(3) Uani 1 1 d . . . . .
S1 S 0.26664(5) 0.59223(13) 0.25653(6) 0.0446(3) Uani 1 1 d . . . . .
S2 S 0.42944(5) 0.38207(12) 0.51113(5) 0.0417(3) Uani 1 1 d . . . . .
O1 O 0.44175(18) 0.2527(4) 0.36407(19) 0.0799(12) Uani 1 1 d . . . . .
C1 C 0.37778(17) 0.4539(4) 0.36247(19) 0.0322(9) Uani 1 1 d . . . . .
C2 C 0.4110(2) 0.3492(6) 0.3638(2) 0.0548(13) Uani 1 1 d . . . . .
C3 C 0.36522(17) 0.4396(4) 0.22646(19) 0.0362(9) Uani 1 1 d . . . . .
C4 C 0.3290(2) 0.3251(5) 0.2005(2) 0.0513(12) Uani 1 1 d . . . . .
H4 H 0.297262 0.308586 0.213741 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3383(2) 0.2343(5) 0.1556(2) 0.0538(12) Uani 1 1 d . . . . .
H5 H 0.313297 0.155237 0.138577 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3827(2) 0.2572(5) 0.1357(2) 0.0576(13) Uani 1 1 d . . . . .
H6 H 0.389172 0.193881 0.105082 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4181(3) 0.3705(7) 0.1596(3) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.449269 0.386424 0.145281 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4096(2) 0.4631(6) 0.2043(3) 0.0683(16) Uani 1 1 d . . . . .
H8 H 0.434312 0.543234 0.219932 0.082 Uiso 1 1 calc R U . . .
C9 C 0.39594(18) 0.7072(4) 0.29819(19) 0.0364(10) Uani 1 1 d . . . . .
C10 C 0.3719(2) 0.8373(5) 0.2711(2) 0.0507(12) Uani 1 1 d . . . . .
H10 H 0.331226 0.846444 0.247978 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4080(3) 0.9534(5) 0.2782(3) 0.0650(15) Uani 1 1 d . . . . .
H11 H 0.391915 1.042753 0.259912 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4669(3) 0.9407(5) 0.3115(3) 0.0597(14) Uani 1 1 d . . . . .
H12 H 0.491231 1.020565 0.314831 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4907(2) 0.8143(6) 0.3399(3) 0.0582(13) Uani 1 1 d . . . . .
H13 H 0.531356 0.806710 0.363908 0.070 Uiso 1 1 calc R U . . .
C14 C 0.45506(19) 0.6966(5) 0.3334(2) 0.0475(11) Uani 1 1 d . . . . .
H14 H 0.471389 0.608493 0.353184 0.057 Uiso 1 1 calc R U . . .
C15 C 0.38186(17) 0.6850(4) 0.45160(19) 0.0354(9) Uani 1 1 d . . . . .
C16 C 0.3392(2) 0.7781(5) 0.4127(2) 0.0472(11) Uani 1 1 d . . . . .
H16 H 0.303455 0.742660 0.381878 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3496(3) 0.9245(5) 0.4194(3) 0.0567(13) Uani 1 1 d . . . . .
H17 H 0.320822 0.988710 0.392428 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4006(3) 0.9767(5) 0.4643(3) 0.0598(14) Uani 1 1 d . . . . .
H18 H 0.407071 1.076571 0.468634 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4430(2) 0.8834(5) 0.5035(3) 0.0557(13) Uani 1 1 d . . . . .
H19 H 0.478305 0.919571 0.535012 0.067 Uiso 1 1 calc R U . . .
C20 C 0.43380(19) 0.7367(5) 0.4967(2) 0.0448(11) Uani 1 1 d . . . . .
H20 H 0.463054 0.672703 0.522891 0.054 Uiso 1 1 calc R U . . .
C21 C 0.29938(18) 0.4540(5) 0.4336(2) 0.0396(10) Uani 1 1 d . . . . .
C22 C 0.2788(2) 0.5214(5) 0.4771(2) 0.0507(12) Uani 1 1 d . . . . .
H22 H 0.300687 0.595935 0.504893 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2266(2) 0.4804(7) 0.4801(3) 0.0691(16) Uani 1 1 d . . . . .
H23 H 0.211691 0.529253 0.508506 0.083 Uiso 1 1 calc R U . . .
C24 C 0.1964(2) 0.3683(7) 0.4418(3) 0.0727(18) Uani 1 1 d . . . . .
H24 H 0.161413 0.337244 0.445233 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2163(2) 0.3013(6) 0.3988(3) 0.0648(15) Uani 1 1 d . . . . .
H25 H 0.194756 0.224970 0.372106 0.078 Uiso 1 1 calc R U . . .
C26 C 0.26763(19) 0.3439(5) 0.3940(2) 0.0504(12) Uani 1 1 d . . . . .
H26 H 0.281088 0.297963 0.363550 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
P1 C9 1.811(4) . ?
P1 C3 1.813(4) . ?
P1 C1 1.818(4) . ?
P1 S1 1.9480(15) . ?
P2 C1 1.801(4) . ?
P2 C21 1.808(4) . ?
P2 C15 1.809(4) . ?
P2 S2 1.9509(15) . ?
O1 C2 1.184(6) . ?
C1 C2 1.280(6) . ?
C3 C4 1.380(6) . ?
C3 C8 1.381(6) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.350(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.383(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.382(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.396(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 C26 1.386(6) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C9 P1 C3 106.48(19) . . ?
C9 P1 C1 105.01(18) . . ?
C3 P1 C1 103.59(18) . . ?
C9 P1 S1 116.01(15) . . ?
C3 P1 S1 112.08(14) . . ?
C1 P1 S1 112.66(14) . . ?
C1 P2 C21 107.70(19) . . ?
C1 P2 C15 106.02(18) . . ?
C21 P2 C15 107.2(2) . . ?
C1 P2 S2 109.42(14) . . ?
C21 P2 S2 111.60(14) . . ?
C15 P2 S2 114.54(14) . . ?
C2 C1 P2 114.8(3) . . ?
C2 C1 P1 115.9(3) . . ?
P2 C1 P1 128.8(2) . . ?
O1 C2 C1 179.0(5) . . ?
C4 C3 C8 118.0(4) . . ?
C4 C3 P1 117.4(3) . . ?
C8 C3 P1 124.5(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 P1 121.1(3) . . ?
C10 C9 P1 119.1(3) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C20 C15 C16 120.4(4) . . ?
C20 C15 P2 118.6(3) . . ?
C16 C15 P2 120.9(3) . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.6(5) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C26 119.5(4) . . ?
C22 C21 P2 117.6(3) . . ?
C26 C21 P2 122.1(3) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?

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
C21 P2 C1 C2 -112.9(4) . . . . ?
C15 P2 C1 C2 132.6(4) . . . . ?
S2 P2 C1 C2 8.6(4) . . . . ?
C21 P2 C1 P1 74.9(3) . . . . ?
C15 P2 C1 P1 -39.7(3) . . . . ?
S2 P2 C1 P1 -163.7(2) . . . . ?
C9 P1 C1 C2 -98.3(4) . . . . ?
C3 P1 C1 C2 13.2(4) . . . . ?
S1 P1 C1 C2 134.5(3) . . . . ?
C9 P1 C1 P2 73.9(3) . . . . ?
C3 P1 C1 P2 -174.6(3) . . . . ?
S1 P1 C1 P2 -53.3(3) . . . . ?
C9 P1 C3 C4 -170.4(3) . . . . ?
C1 P1 C3 C4 79.1(4) . . . . ?
S1 P1 C3 C4 -42.6(4) . . . . ?
C9 P1 C3 C8 6.9(5) . . . . ?
C1 P1 C3 C8 -103.6(4) . . . . ?
S1 P1 C3 C8 134.7(4) . . . . ?
C8 C3 C4 C5 2.3(7) . . . . ?
P1 C3 C4 C5 179.8(4) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C6 C7 C8 C3 1.3(10) . . . . ?
C4 C3 C8 C7 -2.5(8) . . . . ?
P1 C3 C8 C7 -179.8(5) . . . . ?
C3 P1 C9 C14 -70.6(4) . . . . ?
C1 P1 C9 C14 38.9(4) . . . . ?
S1 P1 C9 C14 163.9(3) . . . . ?
C3 P1 C9 C10 107.8(4) . . . . ?
C1 P1 C9 C10 -142.7(3) . . . . ?
S1 P1 C9 C10 -17.7(4) . . . . ?
C14 C9 C10 C11 1.9(7) . . . . ?
P1 C9 C10 C11 -176.6(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C10 C9 C14 C13 -2.1(7) . . . . ?
P1 C9 C14 C13 176.3(4) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C1 P2 C15 C20 -105.7(3) . . . . ?
C21 P2 C15 C20 139.5(3) . . . . ?
S2 P2 C15 C20 15.1(4) . . . . ?
C1 P2 C15 C16 70.7(4) . . . . ?
C21 P2 C15 C16 -44.1(4) . . . . ?
S2 P2 C15 C16 -168.5(3) . . . . ?
C20 C15 C16 C17 0.4(6) . . . . ?
P2 C15 C16 C17 -176.0(3) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
P2 C15 C20 C19 177.1(3) . . . . ?
C18 C19 C20 C15 -1.2(7) . . . . ?
C1 P2 C21 C22 -157.4(3) . . . . ?
C15 P2 C21 C22 -43.7(4) . . . . ?
S2 P2 C21 C22 82.5(4) . . . . ?
C1 P2 C21 C26 32.9(4) . . . . ?
C15 P2 C21 C26 146.6(4) . . . . ?
S2 P2 C21 C26 -87.2(4) . . . . ?
C26 C21 C22 C23 -1.0(7) . . . . ?
P2 C21 C22 C23 -170.9(4) . . . . ?
C21 C22 C23 C24 2.8(8) . . . . ?
C22 C23 C24 C25 -2.8(8) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C22 C21 C26 C25 -0.9(7) . . . . ?
P2 C21 C26 C25 168.7(4) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.075





#===END
