# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_pv410
_database_code_depnum_ccdc_archive 'CCDC 2235366'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Fe O P'
_chemical_formula_sum            'C31 H39 Fe O P'
_chemical_formula_weight         514.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.8579(5)
_cell_length_b                   6.7355(3)
_cell_length_c                   34.0959(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.833(3)
_cell_angle_gamma                90
_cell_volume                     2463.98(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      72.38

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.681
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            30648
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.623
_diffrn_reflns_theta_max         72.436
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5067
_reflns_number_gt                4821
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'XM, VERSION 2013/2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          
;
 Refined as a 2-component pseudo-merohedral twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+12.4920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5067
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Fe Fe 0.31030(8) 0.47589(13) 0.08383(2) 0.0203(2) Uani 1 1 d . . . . .
P P 0.68105(13) 0.36312(19) 0.14168(4) 0.0164(3) Uani 1 1 d . . . . .
O O 0.5005(4) 0.0695(6) 0.13448(12) 0.0265(9) Uani 1 1 d . . . . .
C1 C 0.4173(5) 0.3909(8) 0.13557(15) 0.0202(11) Uani 1 1 d . . . . .
C2 C 0.4210(6) 0.6023(8) 0.13094(16) 0.0222(11) Uani 1 1 d . . . . .
H2 H 0.493439 0.680015 0.129872 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2972(6) 0.6748(8) 0.12824(17) 0.0264(12) Uani 1 1 d . . . . .
H3 H 0.272319 0.809699 0.124906 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2170(5) 0.5108(9) 0.13137(16) 0.0240(11) Uani 1 1 d . . . . .
H4 H 0.129337 0.518006 0.130771 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2887(5) 0.3357(8) 0.13550(14) 0.0192(11) Uani 1 1 d . . . . .
H5 H 0.258077 0.204781 0.137823 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3696(7) 0.3314(13) 0.03715(18) 0.0409(17) Uani 1 1 d . . . . .
H6 H 0.432217 0.231912 0.038985 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3886(8) 0.5375(14) 0.03431(18) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.466339 0.601214 0.033601 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2714(9) 0.6335(12) 0.03270(19) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.256837 0.772557 0.031198 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1809(7) 0.4848(13) 0.03375(19) 0.0457(19) Uani 1 1 d . . . . .
H9 H 0.093958 0.506691 0.032596 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2401(7) 0.2986(11) 0.03677(17) 0.0358(15) Uani 1 1 d . . . . .
H10 H 0.200697 0.173476 0.038289 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5213(5) 0.2486(8) 0.13675(14) 0.0173(10) Uani 1 1 d . . . . .
C12 C 0.7152(5) 0.3656(8) 0.19787(15) 0.0164(10) Uani 1 1 d . . . . .
C13 C 0.6680(5) 0.1866(8) 0.21950(16) 0.0204(11) Uani 1 1 d . . . . .
H13A H 0.707902 0.063549 0.211725 0.024 Uiso 1 1 calc R U . . .
H13B H 0.576730 0.172935 0.211592 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6983(5) 0.2142(8) 0.26486(16) 0.0218(11) Uani 1 1 d . . . . .
H14 H 0.667620 0.096810 0.278492 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6340(5) 0.4023(8) 0.27663(16) 0.0210(11) Uani 1 1 d . . . . .
H15A H 0.651528 0.419752 0.305783 0.025 Uiso 1 1 calc R U . . .
H15B H 0.542708 0.389790 0.268768 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6813(5) 0.5830(8) 0.25620(16) 0.0191(11) Uani 1 1 d . . . . .
H16 H 0.639181 0.705646 0.264006 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8225(5) 0.6024(8) 0.26840(16) 0.0226(12) Uani 1 1 d . . . . .
H17A H 0.853331 0.719273 0.255231 0.027 Uiso 1 1 calc R U . . .
H17B H 0.842388 0.621585 0.297475 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8860(5) 0.4145(8) 0.25637(15) 0.0222(11) Uani 1 1 d . . . . .
H18 H 0.978093 0.427498 0.264589 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8582(5) 0.3871(8) 0.21112(15) 0.0205(11) Uani 1 1 d . . . . .
H19A H 0.901301 0.267030 0.203373 0.025 Uiso 1 1 calc R U . . .
H19B H 0.889535 0.503080 0.197788 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6521(5) 0.5547(8) 0.21092(16) 0.0204(11) Uani 1 1 d . . . . .
H20A H 0.681877 0.671751 0.197517 0.024 Uiso 1 1 calc R U . . .
H20B H 0.560749 0.544686 0.202785 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8400(5) 0.2342(8) 0.27697(16) 0.0220(12) Uani 1 1 d . . . . .
H21A H 0.860315 0.249945 0.306112 0.026 Uiso 1 1 calc R U . . .
H21B H 0.881906 0.112912 0.269284 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7726(5) 0.1667(8) 0.11937(15) 0.0181(10) Uani 1 1 d . . . . .
C23 C 0.7948(5) -0.0359(8) 0.14001(15) 0.0204(11) Uani 1 1 d . . . . .
H23A H 0.713756 -0.098048 0.142567 0.024 Uiso 1 1 calc R U . . .
H23B H 0.842031 -0.017492 0.166994 0.024 Uiso 1 1 calc R U . . .
C24 C 0.8686(5) -0.1726(8) 0.11563(16) 0.0222(12) Uani 1 1 d . . . . .
H24 H 0.882885 -0.303396 0.129462 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7944(6) -0.2059(8) 0.07437(16) 0.0250(12) Uani 1 1 d . . . . .
H25A H 0.713070 -0.267554 0.076643 0.030 Uiso 1 1 calc R U . . .
H25B H 0.840652 -0.296346 0.058971 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7739(5) -0.0045(8) 0.05304(15) 0.0225(11) Uani 1 1 d . . . . .
H26 H 0.725567 -0.025348 0.025935 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9010(6) 0.0881(9) 0.04933(16) 0.0254(12) Uani 1 1 d . . . . .
H27A H 0.948084 -0.001399 0.034003 0.030 Uiso 1 1 calc R U . . .
H27B H 0.888677 0.216301 0.035057 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9741(5) 0.1211(8) 0.09066(16) 0.0226(12) Uani 1 1 d . . . . .
H28 H 1.056367 0.183181 0.088430 0.027 Uiso 1 1 calc R U . . .
C29 C 0.9000(5) 0.2585(8) 0.11442(15) 0.0204(11) Uani 1 1 d . . . . .
H29A H 0.886207 0.387656 0.100592 0.025 Uiso 1 1 calc R U . . .
H29B H 0.948925 0.283071 0.140942 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6998(5) 0.1326(8) 0.07692(15) 0.0204(11) Uani 1 1 d . . . . .
H30A H 0.617771 0.072067 0.078773 0.024 Uiso 1 1 calc R U . . .
H30B H 0.685021 0.261681 0.063102 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9949(6) -0.0790(9) 0.11176(17) 0.0245(12) Uani 1 1 d . . . . .
H31A H 1.044199 -0.059963 0.138424 0.029 Uiso 1 1 calc R U . . .
H31B H 1.042148 -0.168220 0.096419 0.029 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
Fe C8 2.029(6) . ?
Fe C9 2.039(6) . ?
Fe C2 2.039(6) . ?
Fe C1 2.040(5) . ?
Fe C3 2.043(6) . ?
Fe C5 2.044(5) . ?
Fe C7 2.046(7) . ?
Fe C10 2.051(6) . ?
Fe C6 2.052(7) . ?
Fe C4 2.053(6) . ?
P C11 1.882(5) . ?
P C22 1.884(5) . ?
P C12 1.895(5) . ?
O C11 1.227(7) . ?
C1 C2 1.434(7) . ?
C1 C5 1.445(8) . ?
C1 C11 1.477(8) . ?
C2 C3 1.420(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(12) . ?
C6 C10 1.421(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.542(7) . ?
C12 C20 1.544(7) . ?
C12 C19 1.556(7) . ?
C13 C14 1.542(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(7) . ?
C14 C21 1.537(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.530(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(8) . ?
C16 C20 1.539(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.527(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.524(8) . ?
C18 C19 1.537(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(7) . ?
C22 C29 1.548(7) . ?
C22 C30 1.556(7) . ?
C23 C24 1.545(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(8) . ?
C24 C31 1.534(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.539(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.538(8) . ?
C26 C30 1.538(7) . ?
C26 H26 1.0000 . ?
C27 C28 1.524(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.528(8) . ?
C28 C29 1.536(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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
C8 Fe C9 40.5(3) . . ?
C8 Fe C2 118.6(3) . . ?
C9 Fe C2 153.5(3) . . ?
C8 Fe C1 154.9(3) . . ?
C9 Fe C1 163.8(3) . . ?
C2 Fe C1 41.2(2) . . ?
C8 Fe C3 105.3(3) . . ?
C9 Fe C3 119.0(3) . . ?
C2 Fe C3 40.7(2) . . ?
C1 Fe C3 68.8(2) . . ?
C8 Fe C5 161.1(3) . . ?
C9 Fe C5 125.5(3) . . ?
C2 Fe C5 69.2(2) . . ?
C1 Fe C5 41.4(2) . . ?
C3 Fe C5 68.5(2) . . ?
C8 Fe C7 40.8(4) . . ?
C9 Fe C7 67.9(3) . . ?
C2 Fe C7 107.2(3) . . ?
C1 Fe C7 121.1(3) . . ?
C3 Fe C7 124.3(3) . . ?
C5 Fe C7 157.2(3) . . ?
C8 Fe C10 68.2(3) . . ?
C9 Fe C10 40.2(3) . . ?
C2 Fe C10 164.3(3) . . ?
C1 Fe C10 127.4(3) . . ?
C3 Fe C10 154.4(3) . . ?
C5 Fe C10 109.1(3) . . ?
C7 Fe C10 67.9(3) . . ?
C8 Fe C6 68.3(3) . . ?
C9 Fe C6 67.8(3) . . ?
C2 Fe C6 126.3(3) . . ?
C1 Fe C6 109.4(3) . . ?
C3 Fe C6 162.1(3) . . ?
C5 Fe C6 122.7(3) . . ?
C7 Fe C6 40.2(3) . . ?
C10 Fe C6 40.5(3) . . ?
C8 Fe C4 123.8(3) . . ?
C9 Fe C4 107.3(3) . . ?
C2 Fe C4 68.5(2) . . ?
C1 Fe C4 68.5(2) . . ?
C3 Fe C4 40.6(2) . . ?
C5 Fe C4 40.2(2) . . ?
C7 Fe C4 161.2(3) . . ?
C10 Fe C4 121.0(3) . . ?
C6 Fe C4 156.7(3) . . ?
C11 P C22 102.3(2) . . ?
C11 P C12 97.4(2) . . ?
C22 P C12 112.4(2) . . ?
C2 C1 C5 107.4(5) . . ?
C2 C1 C11 127.8(5) . . ?
C5 C1 C11 124.6(5) . . ?
C2 C1 Fe 69.4(3) . . ?
C5 C1 Fe 69.4(3) . . ?
C11 C1 Fe 122.5(4) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 Fe 69.8(3) . . ?
C1 C2 Fe 69.5(3) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.2 . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 Fe 69.5(3) . . ?
C4 C3 Fe 70.1(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe C3 H3 126.1 . . ?
C5 C4 C3 108.8(5) . . ?
C5 C4 Fe 69.6(3) . . ?
C3 C4 Fe 69.3(3) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 127.1 . . ?
C4 C5 C1 107.7(5) . . ?
C4 C5 Fe 70.2(3) . . ?
C1 C5 Fe 69.1(3) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 108.0(7) . . ?
C7 C6 Fe 69.7(4) . . ?
C10 C6 Fe 69.7(4) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.2 . . ?
C6 C7 C8 108.1(7) . . ?
C6 C7 Fe 70.1(4) . . ?
C8 C7 Fe 68.9(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 107.5(7) . . ?
C9 C8 Fe 70.1(4) . . ?
C7 C8 Fe 70.2(4) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe C8 H8 125.0 . . ?
C10 C9 C8 108.9(7) . . ?
C10 C9 Fe 70.3(4) . . ?
C8 C9 Fe 69.4(4) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.6(7) . . ?
C9 C10 Fe 69.4(4) . . ?
C6 C10 Fe 69.8(4) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 126.2 . . ?
O C11 C1 120.2(5) . . ?
O C11 P 124.5(4) . . ?
C1 C11 P 115.3(4) . . ?
C13 C12 C20 108.2(4) . . ?
C13 C12 C19 108.9(4) . . ?
C20 C12 C19 107.9(4) . . ?
C13 C12 P 116.7(4) . . ?
C20 C12 P 105.8(3) . . ?
C19 C12 P 109.0(3) . . ?
C12 C13 C14 110.5(4) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C21 109.6(4) . . ?
C15 C14 C13 109.1(4) . . ?
C21 C14 C13 109.3(4) . . ?
C15 C14 H14 109.6 . . ?
C21 C14 H14 109.6 . . ?
C13 C14 H14 109.6 . . ?
C14 C15 C16 109.9(4) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 109.6(4) . . ?
C15 C16 C20 109.1(4) . . ?
C17 C16 C20 109.1(4) . . ?
C15 C16 H16 109.7 . . ?
C17 C16 H16 109.7 . . ?
C20 C16 H16 109.7 . . ?
C18 C17 C16 109.3(4) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C21 C18 C17 110.0(4) . . ?
C21 C18 C19 109.8(4) . . ?
C17 C18 C19 110.0(4) . . ?
C21 C18 H18 109.0 . . ?
C17 C18 H18 109.0 . . ?
C19 C18 H18 109.0 . . ?
C18 C19 C12 109.6(4) . . ?
C18 C19 H19A 109.7 . . ?
C12 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C12 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C16 C20 C12 111.0(4) . . ?
C16 C20 H20A 109.4 . . ?
C12 C20 H20A 109.4 . . ?
C16 C20 H20B 109.4 . . ?
C12 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C18 C21 C14 109.4(4) . . ?
C18 C21 H21A 109.8 . . ?
C14 C21 H21A 109.8 . . ?
C18 C21 H21B 109.8 . . ?
C14 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C29 108.9(4) . . ?
C23 C22 C30 108.4(4) . . ?
C29 C22 C30 107.0(4) . . ?
C23 C22 P 119.6(4) . . ?
C29 C22 P 107.4(3) . . ?
C30 C22 P 104.8(4) . . ?
C22 C23 C24 109.9(4) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C31 109.5(5) . . ?
C25 C24 C23 109.8(5) . . ?
C31 C24 C23 110.2(4) . . ?
C25 C24 H24 109.1 . . ?
C31 C24 H24 109.1 . . ?
C23 C24 H24 109.1 . . ?
C24 C25 C26 108.9(4) . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C30 110.4(4) . . ?
C27 C26 C25 109.2(4) . . ?
C30 C26 C25 109.2(4) . . ?
C27 C26 H26 109.3 . . ?
C30 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C28 C27 C26 109.2(4) . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 C31 109.0(5) . . ?
C27 C28 C29 109.6(5) . . ?
C31 C28 C29 109.6(4) . . ?
C27 C28 H28 109.6 . . ?
C31 C28 H28 109.6 . . ?
C29 C28 H28 109.6 . . ?
C28 C29 C22 111.5(4) . . ?
C28 C29 H29A 109.3 . . ?
C22 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C22 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C26 C30 C22 110.4(4) . . ?
C26 C30 H30A 109.6 . . ?
C22 C30 H30A 109.6 . . ?
C26 C30 H30B 109.6 . . ?
C22 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C28 C31 C24 109.5(5) . . ?
C28 C31 H31A 109.8 . . ?
C24 C31 H31A 109.8 . . ?
C28 C31 H31B 109.8 . . ?
C24 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_pv372
_database_code_depnum_ccdc_archive 'CCDC 2235367'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H31 Fe O P Se'
_chemical_formula_sum            'C23 H31 Fe O P Se'
_chemical_formula_weight         489.26

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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.2338(3)
_cell_length_b                   10.1725(2)
_cell_length_c                   15.2719(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.5770(10)
_cell_angle_gamma                90
_cell_volume                     2200.80(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.422
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 1000 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23550
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5023
_reflns_number_gt                4799
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0204P)²+0.9190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5023
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0439
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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
Se1 Se 0.15246(2) 0.51172(2) 0.62487(2) 0.01859(4) Uani 1 1 d . . . . .
Fe1 Fe 0.41239(2) 0.73744(2) 0.66246(2) 0.01464(5) Uani 1 1 d . . . . .
P1 P 0.19837(2) 0.54008(3) 0.49879(2) 0.01334(6) Uani 1 1 d . . . . .
O1 O 0.36111(6) 0.59785(9) 0.43659(6) 0.02174(18) Uani 1 1 d . . . . .
C1 C 0.33417(8) 0.75347(11) 0.54474(7) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.28551(8) 0.81251(11) 0.61352(8) 0.0176(2) Uani 1 1 d . . . . .
H2 H 0.2256 0.7872 0.6305 0.021 Uiso 1 1 calc R U . . .
C3 C 0.34369(9) 0.91538(12) 0.65117(8) 0.0206(2) Uani 1 1 d . . . . .
H3 H 0.3289 0.9716 0.6976 0.025 Uiso 1 1 calc R U . . .
C4 C 0.42790(9) 0.92029(12) 0.60789(8) 0.0202(2) Uani 1 1 d . . . . .
H4 H 0.4788 0.9798 0.6208 0.024 Uiso 1 1 calc R U . . .
C5 C 0.42287(8) 0.82123(11) 0.54231(8) 0.0176(2) Uani 1 1 d . . . . .
H5 H 0.4696 0.8028 0.5037 0.021 Uiso 1 1 calc R U . . .
C6 C 0.42435(10) 0.54295(12) 0.69625(9) 0.0264(3) Uani 1 1 d . . . . .
H6 H 0.3945 0.4713 0.6649 0.032 Uiso 1 1 calc R U . . .
C7 C 0.38666(10) 0.61578(14) 0.76378(9) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.3271 0.6016 0.7855 0.033 Uiso 1 1 calc R U . . .
C8 C 0.45353(10) 0.71365(13) 0.79337(8) 0.0252(3) Uani 1 1 d . . . . .
H8 H 0.4467 0.7764 0.8384 0.030 Uiso 1 1 calc R U . . .
C9 C 0.53237(9) 0.70101(13) 0.74381(8) 0.0225(2) Uani 1 1 d . . . . .
H9 H 0.5876 0.7540 0.7498 0.027 Uiso 1 1 calc R U . . .
C10 C 0.51434(9) 0.59534(13) 0.68356(8) 0.0236(3) Uani 1 1 d . . . . .
H10 H 0.5552 0.5653 0.6422 0.028 Uiso 1 1 calc R U . . .
C11 C 0.31085(8) 0.63687(11) 0.49166(7) 0.0149(2) Uani 1 1 d . . . . .
C12 C 0.11219(8) 0.62885(11) 0.42298(7) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.0524 0.5766 0.4192 0.018 Uiso 1 1 calc R U . . .
C13 C 0.08890(8) 0.76499(11) 0.45908(8) 0.0177(2) Uani 1 1 d . . . . .
H13A H 0.0670 0.7551 0.5183 0.021 Uiso 1 1 calc R U . . .
H13B H 0.1466 0.8199 0.4647 0.021 Uiso 1 1 calc R U . . .
C14 C 0.01232(9) 0.83315(12) 0.39819(8) 0.0212(2) Uani 1 1 d . . . . .
H14A H -0.0474 0.7831 0.3978 0.025 Uiso 1 1 calc R U . . .
H14B H 0.0013 0.9225 0.4208 0.025 Uiso 1 1 calc R U . . .
C15 C 0.04053(9) 0.84309(12) 0.30464(8) 0.0221(2) Uani 1 1 d . . . . .
H15A H 0.0967 0.9003 0.3041 0.026 Uiso 1 1 calc R U . . .
H15B H -0.0116 0.8834 0.2661 0.026 Uiso 1 1 calc R U . . .
C16 C 0.06272(9) 0.70738(12) 0.26938(8) 0.0208(2) Uani 1 1 d . . . . .
H16A H 0.0826 0.7163 0.2093 0.025 Uiso 1 1 calc R U . . .
H16B H 0.0050 0.6525 0.2657 0.025 Uiso 1 1 calc R U . . .
C17 C 0.14103(8) 0.63964(12) 0.32870(7) 0.0187(2) Uani 1 1 d . . . . .
H17A H 0.2002 0.6908 0.3290 0.022 Uiso 1 1 calc R U . . .
H17B H 0.1526 0.5508 0.3056 0.022 Uiso 1 1 calc R U . . .
C18 C 0.22606(8) 0.38552(11) 0.44481(7) 0.0154(2) Uani 1 1 d . . . . .
H18 H 0.2520 0.4074 0.3880 0.018 Uiso 1 1 calc R U . . .
C19 C 0.13581(8) 0.30410(11) 0.42401(8) 0.0188(2) Uani 1 1 d . . . . .
H19A H 0.1061 0.2880 0.4790 0.023 Uiso 1 1 calc R U . . .
H19B H 0.0905 0.3543 0.3836 0.023 Uiso 1 1 calc R U . . .
C20 C 0.15706(9) 0.17235(12) 0.38171(9) 0.0242(3) Uani 1 1 d . . . . .
H20A H 0.0983 0.1200 0.3727 0.029 Uiso 1 1 calc R U . . .
H20B H 0.1798 0.1883 0.3234 0.029 Uiso 1 1 calc R U . . .
C21 C 0.23133(9) 0.09482(12) 0.43889(9) 0.0250(3) Uani 1 1 d . . . . .
H21A H 0.2461 0.0127 0.4083 0.030 Uiso 1 1 calc R U . . .
H21B H 0.2060 0.0706 0.4948 0.030 Uiso 1 1 calc R U . . .
C22 C 0.32133(9) 0.17521(12) 0.45849(9) 0.0227(2) Uani 1 1 d . . . . .
H22A H 0.3500 0.1918 0.4030 0.027 Uiso 1 1 calc R U . . .
H22B H 0.3672 0.1244 0.4980 0.027 Uiso 1 1 calc R U . . .
C23 C 0.30121(8) 0.30667(12) 0.50195(8) 0.0194(2) Uani 1 1 d . . . . .
H23A H 0.3602 0.3586 0.5108 0.023 Uiso 1 1 calc R U . . .
H23B H 0.2789 0.2902 0.5604 0.023 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
Se1 P1 2.1124(3) . ?
Fe1 C1 2.0272(11) . ?
Fe1 C2 2.0350(11) . ?
Fe1 C5 2.0418(11) . ?
Fe1 C7 2.0421(13) . ?
Fe1 C8 2.0423(12) . ?
Fe1 C9 2.0457(12) . ?
Fe1 C6 2.0475(12) . ?
Fe1 C10 2.0514(12) . ?
Fe1 C3 2.0566(12) . ?
Fe1 C4 2.0588(12) . ?
P1 C18 1.8358(11) . ?
P1 C12 1.8397(11) . ?
P1 C11 1.8917(11) . ?
O1 C11 1.2222(14) . ?
C1 C5 1.4420(15) . ?
C1 C2 1.4440(16) . ?
C1 C11 1.4566(15) . ?
C2 C3 1.4209(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4248(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4177(17) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.417(2) . ?
C6 C10 1.418(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4191(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4221(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.5386(15) . ?
C12 C17 1.5391(15) . ?
C12 H12 1.0000 . ?
C13 C14 1.5286(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5246(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5258(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5303(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5355(15) . ?
C18 C23 1.5387(16) . ?
C18 H18 1.0000 . ?
C19 C20 1.5306(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5241(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5247(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5322(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
C1 Fe1 C2 41.65(4) . . ?
C1 Fe1 C5 41.51(4) . . ?
C2 Fe1 C5 69.70(5) . . ?
C1 Fe1 C7 126.68(5) . . ?
C2 Fe1 C7 106.72(5) . . ?
C5 Fe1 C7 165.49(5) . . ?
C1 Fe1 C8 163.39(5) . . ?
C2 Fe1 C8 124.32(5) . . ?
C5 Fe1 C8 152.89(5) . . ?
C7 Fe1 C8 40.70(6) . . ?
C1 Fe1 C9 155.13(5) . . ?
C2 Fe1 C9 161.76(5) . . ?
C5 Fe1 C9 119.46(5) . . ?
C7 Fe1 C9 68.33(5) . . ?
C8 Fe1 C9 40.62(5) . . ?
C1 Fe1 C6 109.04(5) . . ?
C2 Fe1 C6 120.28(5) . . ?
C5 Fe1 C6 128.19(5) . . ?
C7 Fe1 C6 40.55(6) . . ?
C8 Fe1 C6 68.28(5) . . ?
C9 Fe1 C6 68.15(5) . . ?
C1 Fe1 C10 121.00(5) . . ?
C2 Fe1 C10 155.66(5) . . ?
C5 Fe1 C10 108.84(5) . . ?
C7 Fe1 C10 68.30(5) . . ?
C8 Fe1 C10 68.38(5) . . ?
C9 Fe1 C10 40.62(5) . . ?
C6 Fe1 C10 40.47(6) . . ?
C1 Fe1 C3 68.85(5) . . ?
C2 Fe1 C3 40.64(5) . . ?
C5 Fe1 C3 68.46(5) . . ?
C7 Fe1 C3 118.56(5) . . ?
C8 Fe1 C3 105.97(5) . . ?
C9 Fe1 C3 124.92(5) . . ?
C6 Fe1 C3 154.00(6) . . ?
C10 Fe1 C3 163.07(5) . . ?
C1 Fe1 C4 68.88(4) . . ?
C2 Fe1 C4 68.81(5) . . ?
C5 Fe1 C4 40.45(5) . . ?
C7 Fe1 C4 152.67(6) . . ?
C8 Fe1 C4 118.13(5) . . ?
C9 Fe1 C4 107.06(5) . . ?
C6 Fe1 C4 164.88(6) . . ?
C10 Fe1 C4 126.73(5) . . ?
C3 Fe1 C4 40.51(5) . . ?
C18 P1 C12 107.27(5) . . ?
C18 P1 C11 101.54(5) . . ?
C12 P1 C11 102.98(5) . . ?
C18 P1 Se1 113.04(4) . . ?
C12 P1 Se1 113.22(4) . . ?
C11 P1 Se1 117.52(4) . . ?
C5 C1 C2 107.63(10) . . ?
C5 C1 C11 121.85(10) . . ?
C2 C1 C11 130.09(10) . . ?
C5 C1 Fe1 69.79(6) . . ?
C2 C1 Fe1 69.47(6) . . ?
C11 C1 Fe1 120.25(8) . . ?
C3 C2 C1 107.38(10) . . ?
C3 C2 Fe1 70.50(7) . . ?
C1 C2 Fe1 68.89(6) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 108.76(10) . . ?
C2 C3 Fe1 68.86(7) . . ?
C4 C3 Fe1 69.83(7) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 127.3 . . ?
C5 C4 C3 108.40(10) . . ?
C5 C4 Fe1 69.13(7) . . ?
C3 C4 Fe1 69.66(7) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 107.81(10) . . ?
C4 C5 Fe1 70.42(7) . . ?
C1 C5 Fe1 68.70(6) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 108.29(12) . . ?
C7 C6 Fe1 69.52(7) . . ?
C10 C6 Fe1 69.91(7) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.3 . . ?
C6 C7 C8 107.97(12) . . ?
C6 C7 Fe1 69.93(7) . . ?
C8 C7 Fe1 69.66(7) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C9 C8 C7 107.88(11) . . ?
C9 C8 Fe1 69.82(7) . . ?
C7 C8 Fe1 69.64(7) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.14(12) . . ?
C8 C9 Fe1 69.56(7) . . ?
C10 C9 Fe1 69.90(7) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 107.72(11) . . ?
C6 C10 Fe1 69.62(7) . . ?
C9 C10 Fe1 69.48(7) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 C1 122.03(10) . . ?
O1 C11 P1 115.21(8) . . ?
C1 C11 P1 122.70(8) . . ?
C13 C12 C17 110.93(9) . . ?
C13 C12 P1 111.72(8) . . ?
C17 C12 P1 113.68(8) . . ?
C13 C12 H12 106.7 . . ?
C17 C12 H12 106.7 . . ?
P1 C12 H12 106.7 . . ?
C14 C13 C12 110.86(10) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 111.28(10) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.68(10) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.24(10) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C12 109.92(9) . . ?
C16 C17 H17A 109.7 . . ?
C12 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C23 110.96(9) . . ?
C19 C18 P1 110.06(8) . . ?
C23 C18 P1 111.07(8) . . ?
C19 C18 H18 108.2 . . ?
C23 C18 H18 108.2 . . ?
P1 C18 H18 108.2 . . ?
C20 C19 C18 111.34(10) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.45(10) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 110.96(10) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.36(10) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C18 110.99(10) . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_pv461
_database_code_depnum_ccdc_archive 'CCDC 2235368'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Fe O P Se'
_chemical_formula_sum            'C31 H39 Fe O P Se'
_chemical_formula_weight         593.40

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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.6384(3)
_cell_length_b                   11.0185(3)
_cell_length_c                   17.3274(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.6770(10)
_cell_angle_gamma                90
_cell_volume                     2574.07(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.086
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 1000 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38493
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5888
_reflns_number_gt                5643
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0143P)²+3.0352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5888
_refine_ls_number_parameters     335
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_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
Fe Fe 0.41424(2) 0.93713(2) 0.67044(2) 0.01571(7) Uani 1 1 d . . . . .
Se Se 0.40119(2) 0.79019(2) 0.43809(2) 0.01988(6) Uani 0.9672(8) 1 d . . P A 1
P P 0.25893(3) 0.75349(4) 0.46738(3) 0.01323(9) Uani 0.9672(8) 1 d . . P A 1
Se1 Se 0.1065(5) 0.7398(6) 0.5751(4) 0.028(2) Uani 0.0328(8) 1 d . . P A 2
P1 P 0.2020(12) 0.7339(14) 0.4901(9) 0.021(3) Uani 0.0328(8) 1 d . U P A 2
O O 0.18421(11) 0.75434(12) 0.60234(8) 0.0231(3) Uani 1 1 d . . . A 1
C1 C 0.28174(13) 0.92852(16) 0.59860(10) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.34779(14) 1.01363(16) 0.56899(10) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.3711 1.0092 0.5201 0.023 Uiso 1 1 calc R U . . .
C3 C 0.37135(14) 1.10481(16) 0.62649(11) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.4131 1.1728 0.6224 0.025 Uiso 1 1 calc R U . . .
C4 C 0.32240(14) 1.07796(17) 0.69108(11) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.3258 1.1250 0.7373 0.027 Uiso 1 1 calc R U . . .
C5 C 0.26762(13) 0.96939(17) 0.67514(11) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.2286 0.9305 0.7088 0.024 Uiso 1 1 calc R U . . .
C6 C 0.48831(16) 0.77517(19) 0.66995(13) 0.0302(5) Uani 1 1 d . . . . .
H6 H 0.4690 0.7073 0.6373 0.036 Uiso 1 1 calc R U . . .
C7 C 0.54955(15) 0.8712(2) 0.65302(12) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.5784 0.8798 0.6067 0.034 Uiso 1 1 calc R U . . .
C8 C 0.56080(14) 0.95276(19) 0.71683(13) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.5990 1.0252 0.7212 0.035 Uiso 1 1 calc R U . . .
C9 C 0.50518(15) 0.9073(2) 0.77293(11) 0.0309(5) Uani 1 1 d . . . . .
H9 H 0.4989 0.9442 0.8215 0.037 Uiso 1 1 calc R U . . .
C10 C 0.46042(15) 0.7973(2) 0.74418(13) 0.0319(5) Uani 1 1 d . . . . .
H10 H 0.4190 0.7472 0.7701 0.038 Uiso 1 1 calc R U . . .
C11 C 0.23868(13) 0.81382(16) 0.56695(10) 0.0167(3) Uani 1 1 d . . . A 1
C12 C 0.15632(13) 0.83166(15) 0.40033(10) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.13353(14) 0.76318(17) 0.32180(10) 0.0199(4) Uani 1 1 d . . . . .
H13A H 0.1947 0.7568 0.2977 0.024 Uiso 1 1 calc R U . . .
H13B H 0.1104 0.6800 0.3311 0.024 Uiso 1 1 calc R U . . .
C14 C 0.05311(15) 0.83075(17) 0.26600(11) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.0385 0.7850 0.2157 0.028 Uiso 1 1 calc R U . . .
C15 C 0.09014(15) 0.95797(18) 0.25009(11) 0.0243(4) Uani 1 1 d . . . . .
H15A H 0.0393 1.0012 0.2133 0.029 Uiso 1 1 calc R U . . .
H15B H 0.1514 0.9521 0.2260 0.029 Uiso 1 1 calc R U . . .
C16 C 0.11142(14) 1.02833(16) 0.32719(11) 0.0214(4) Uani 1 1 d . . . . .
H16 H 0.1353 1.1117 0.3168 0.026 Uiso 1 1 calc R U . . .
C17 C 0.01675(15) 1.03765(17) 0.36401(11) 0.0235(4) Uani 1 1 d . . . . .
H17A H -0.0351 1.0808 0.3281 0.028 Uiso 1 1 calc R U . . .
H17B H 0.0301 1.0844 0.4133 0.028 Uiso 1 1 calc R U . . .
C18 C -0.01956(14) 0.90982(17) 0.38063(11) 0.0213(4) Uani 1 1 d . . . . .
H18 H -0.0816 0.9160 0.4046 0.026 Uiso 1 1 calc R U . . .
C19 C 0.06094(13) 0.84399(17) 0.43744(10) 0.0188(3) Uani 1 1 d . . . . .
H19A H 0.0369 0.7625 0.4497 0.023 Uiso 1 1 calc R U . A 2
H19B H 0.0752 0.8904 0.4868 0.023 Uiso 1 1 calc R U . A 2
C20 C 0.19196(14) 0.96146(16) 0.38353(10) 0.0192(4) Uani 1 1 d . . . . .
H20A H 0.2066 1.0073 0.4331 0.023 Uiso 1 1 calc R U . . .
H20B H 0.2537 0.9565 0.3601 0.023 Uiso 1 1 calc R U . . .
C21 C -0.04094(15) 0.83888(18) 0.30383(11) 0.0250(4) Uani 1 1 d . . . . .
H21A H -0.0643 0.7562 0.3141 0.030 Uiso 1 1 calc R U . . .
H21B H -0.0939 0.8801 0.2679 0.030 Uiso 1 1 calc R U . . .
C22 C 0.24104(12) 0.58403(15) 0.47490(10) 0.0146(3) Uani 1 1 d . . . . .
C23 C 0.27177(15) 0.52148(17) 0.40217(10) 0.0219(4) Uani 1 1 d . . . . .
H23A H 0.2273 0.5481 0.3547 0.026 Uiso 1 1 calc R U . . .
H23B H 0.3404 0.5452 0.3967 0.026 Uiso 1 1 calc R U . . .
C24 C 0.26563(16) 0.38239(17) 0.41051(11) 0.0242(4) Uani 1 1 d . . . . .
H24 H 0.2844 0.3427 0.3629 0.029 Uiso 1 1 calc R U . . .
C25 C 0.33731(15) 0.34136(18) 0.48264(11) 0.0240(4) Uani 1 1 d . . . . .
H25A H 0.3347 0.2520 0.4878 0.029 Uiso 1 1 calc R U . . .
H25B H 0.4060 0.3646 0.4770 0.029 Uiso 1 1 calc R U . . .
C26 C 0.30767(14) 0.40155(17) 0.55505(10) 0.0196(4) Uani 1 1 d . . . . .
H26 H 0.3542 0.3748 0.6022 0.023 Uiso 1 1 calc R U . . .
C27 C 0.20149(15) 0.36532(17) 0.56439(11) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.1974 0.2763 0.5707 0.028 Uiso 1 1 calc R U . . .
H27B H 0.1827 0.4044 0.6115 0.028 Uiso 1 1 calc R U . . .
C28 C 0.13047(14) 0.40556(17) 0.49204(12) 0.0229(4) Uani 1 1 d . . . . .
H28 H 0.0614 0.3808 0.4977 0.028 Uiso 1 1 calc R U . B 1
C29 C 0.13471(13) 0.54468(16) 0.48345(11) 0.0190(4) Uani 1 1 d . . . C 1
H29A H 0.0882 0.5707 0.4369 0.023 Uiso 1 1 calc R U . C 1
H29B H 0.1144 0.5840 0.5299 0.023 Uiso 1 1 calc R U . C 1
C30 C 0.31320(13) 0.54022(16) 0.54750(10) 0.0190(4) Uani 1 1 d . . . . .
H30A H 0.3818 0.5645 0.5424 0.023 Uiso 1 1 calc R U . . .
H30B H 0.2954 0.5789 0.5951 0.023 Uiso 1 1 calc R U . . .
C31 C 0.15982(15) 0.34514(18) 0.41989(12) 0.0261(4) Uani 1 1 d . . . . .
H31A H 0.1133 0.3698 0.3731 0.031 Uiso 1 1 calc R U . . .
H31B H 0.1561 0.2558 0.4251 0.031 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
Fe C9 2.0335(19) . ?
Fe C2 2.0350(17) . ?
Fe C1 2.0361(17) . ?
Fe C10 2.0392(19) . ?
Fe C5 2.0447(18) . ?
Fe C8 2.046(2) . ?
Fe C7 2.047(2) . ?
Fe C3 2.0497(18) . ?
Fe C6 2.051(2) . ?
Fe C4 2.0591(19) . ?
Se P 2.1172(5) . ?
P C12 1.8866(17) . ?
P C22 1.8902(18) . ?
P C11 1.9075(18) . ?
Se1 P1 2.110(17) . ?
P1 C22 1.767(15) . ?
P1 C12 1.917(15) . ?
P1 C19 2.340(16) . ?
O C11 1.223(2) . ?
C1 C5 1.441(2) . ?
C1 C2 1.447(3) . ?
C1 C11 1.465(2) . ?
C2 C3 1.417(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.406(3) . ?
C6 C10 1.416(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C19 1.542(2) . ?
C12 C13 1.546(2) . ?
C12 C20 1.552(2) . ?
C13 C14 1.540(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.529(3) . ?
C14 C15 1.529(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.534(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(3) . ?
C16 C20 1.542(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.535(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.533(3) . ?
C18 C19 1.541(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.542(2) . ?
C22 C23 1.549(2) . ?
C22 C30 1.553(2) . ?
C23 C24 1.543(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C31 1.532(3) . ?
C24 C25 1.534(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.526(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.534(3) . ?
C26 C30 1.536(2) . ?
C26 H26 1.0000 . ?
C27 C28 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.522(3) . ?
C28 C29 1.542(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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 Fe C2 162.69(9) . . ?
C9 Fe C1 153.45(8) . . ?
C2 Fe C1 41.64(7) . . ?
C9 Fe C10 40.61(10) . . ?
C2 Fe C10 155.40(9) . . ?
C1 Fe C10 120.64(8) . . ?
C9 Fe C5 117.68(8) . . ?
C2 Fe C5 69.61(8) . . ?
C1 Fe C5 41.35(7) . . ?
C10 Fe C5 108.53(8) . . ?
C9 Fe C8 40.49(9) . . ?
C2 Fe C8 125.87(8) . . ?
C1 Fe C8 165.58(8) . . ?
C10 Fe C8 68.06(9) . . ?
C5 Fe C8 150.81(8) . . ?
C9 Fe C7 68.10(8) . . ?
C2 Fe C7 108.27(8) . . ?
C1 Fe C7 129.04(8) . . ?
C10 Fe C7 67.94(9) . . ?
C5 Fe C7 167.46(8) . . ?
C8 Fe C7 40.45(9) . . ?
C9 Fe C3 124.91(9) . . ?
C2 Fe C3 40.60(7) . . ?
C1 Fe C3 68.75(7) . . ?
C10 Fe C3 163.22(9) . . ?
C5 Fe C3 68.41(8) . . ?
C8 Fe C3 106.10(8) . . ?
C7 Fe C3 118.57(8) . . ?
C9 Fe C6 68.12(9) . . ?
C2 Fe C6 120.81(8) . . ?
C1 Fe C6 110.44(8) . . ?
C10 Fe C6 40.52(9) . . ?
C5 Fe C6 129.54(8) . . ?
C8 Fe C6 67.81(8) . . ?
C7 Fe C6 40.12(9) . . ?
C3 Fe C6 153.61(9) . . ?
C9 Fe C4 106.07(8) . . ?
C2 Fe C4 68.57(8) . . ?
C1 Fe C4 68.55(7) . . ?
C10 Fe C4 126.78(9) . . ?
C5 Fe C4 40.35(7) . . ?
C8 Fe C4 116.88(8) . . ?
C7 Fe C4 151.45(9) . . ?
C3 Fe C4 40.38(8) . . ?
C6 Fe C4 165.74(9) . . ?
C12 P C22 113.70(8) . . ?
C12 P C11 101.69(8) . . ?
C22 P C11 104.13(8) . . ?
C12 P Se 112.75(6) . . ?
C22 P Se 109.74(6) . . ?
C11 P Se 114.41(6) . . ?
C22 P1 C12 118.2(8) . . ?
C22 P1 Se1 111.4(8) . . ?
C12 P1 Se1 112.9(8) . . ?
C22 P1 C19 132.4(8) . . ?
C12 P1 C19 41.0(3) . . ?
Se1 P1 C19 72.4(5) . . ?
C5 C1 C2 107.50(16) . . ?
C5 C1 C11 120.83(16) . . ?
C2 C1 C11 131.48(16) . . ?
C5 C1 Fe 69.65(10) . . ?
C2 C1 Fe 69.14(10) . . ?
C11 C1 Fe 122.54(12) . . ?
C3 C2 C1 107.30(16) . . ?
C3 C2 Fe 70.26(10) . . ?
C1 C2 Fe 69.22(10) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 125.8 . . ?
C2 C3 C4 108.85(16) . . ?
C2 C3 Fe 69.14(10) . . ?
C4 C3 Fe 70.17(11) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 126.7 . . ?
C5 C4 C3 108.65(16) . . ?
C5 C4 Fe 69.28(11) . . ?
C3 C4 Fe 69.46(10) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.69(17) . . ?
C4 C5 Fe 70.37(11) . . ?
C1 C5 Fe 69.00(10) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 108.00(19) . . ?
C7 C6 Fe 69.79(12) . . ?
C10 C6 Fe 69.29(12) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.5 . . ?
C6 C7 C8 108.22(19) . . ?
C6 C7 Fe 70.08(12) . . ?
C8 C7 Fe 69.72(11) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 107.86(19) . . ?
C9 C8 Fe 69.28(11) . . ?
C7 C8 Fe 69.83(12) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.04(19) . . ?
C8 C9 Fe 70.23(11) . . ?
C10 C9 Fe 69.91(11) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.5 . . ?
C9 C10 C6 107.88(19) . . ?
C9 C10 Fe 69.47(11) . . ?
C6 C10 Fe 70.20(11) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.8 . . ?
O C11 C1 120.95(16) . . ?
O C11 P 116.66(13) . . ?
C1 C11 P 122.32(13) . . ?
C19 C12 C13 109.87(15) . . ?
C19 C12 C20 107.75(14) . . ?
C13 C12 C20 108.16(14) . . ?
C19 C12 P 112.19(11) . . ?
C13 C12 P 110.56(12) . . ?
C20 C12 P 108.18(12) . . ?
C19 C12 P1 84.4(5) . . ?
C13 C12 P1 115.9(5) . . ?
C20 C12 P1 126.7(5) . . ?
C14 C13 C12 110.26(14) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C21 C14 C15 110.18(16) . . ?
C21 C14 C13 108.86(16) . . ?
C15 C14 C13 109.45(16) . . ?
C21 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
C13 C14 H14 109.4 . . ?
C14 C15 C16 109.30(15) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 109.69(16) . . ?
C17 C16 C20 109.51(15) . . ?
C15 C16 C20 109.45(15) . . ?
C17 C16 H16 109.4 . . ?
C15 C16 H16 109.4 . . ?
C20 C16 H16 109.4 . . ?
C16 C17 C18 109.50(15) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C21 C18 C17 109.25(16) . . ?
C21 C18 C19 109.78(15) . . ?
C17 C18 C19 109.44(15) . . ?
C21 C18 H18 109.5 . . ?
C17 C18 H18 109.5 . . ?
C19 C18 H18 109.5 . . ?
C18 C19 C12 109.87(14) . . ?
C18 C19 P1 163.3(4) . . ?
C12 C19 P1 54.6(4) . . ?
C18 C19 H19A 109.7 . . ?
C12 C19 H19A 109.7 . . ?
P1 C19 H19A 74.1 . . ?
C18 C19 H19B 109.7 . . ?
C12 C19 H19B 109.7 . . ?
P1 C19 H19B 83.6 . . ?
H19A C19 H19B 108.2 . . ?
C16 C20 C12 110.22(15) . . ?
C16 C20 H20A 109.6 . . ?
C12 C20 H20A 109.6 . . ?
C16 C20 H20B 109.6 . . ?
C12 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C14 C21 C18 109.89(16) . . ?
C14 C21 H21A 109.7 . . ?
C18 C21 H21A 109.7 . . ?
C14 C21 H21B 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C29 C22 C23 109.09(15) . . ?
C29 C22 C30 108.97(14) . . ?
C23 C22 C30 107.74(14) . . ?
C23 C22 P1 131.4(5) . . ?
C30 C22 P1 109.8(5) . . ?
C29 C22 P 114.67(12) . . ?
C23 C22 P 109.27(12) . . ?
C30 C22 P 106.88(11) . . ?
C24 C23 C22 109.92(15) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C31 C24 C25 109.22(16) . . ?
C31 C24 C23 109.96(16) . . ?
C25 C24 C23 109.40(16) . . ?
C31 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
C26 C25 C24 109.05(15) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 C27 110.17(16) . . ?
C25 C26 C30 109.86(15) . . ?
C27 C26 C30 109.09(15) . . ?
C25 C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C30 C26 H26 109.2 . . ?
C28 C27 C26 109.22(15) . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C31 C28 C27 109.50(16) . . ?
C31 C28 C29 109.70(16) . . ?
C27 C28 C29 109.80(16) . . ?
C31 C28 H28 109.3 . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C22 C29 C28 109.78(15) . . ?
C22 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C22 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C26 C30 C22 110.17(14) . . ?
C26 C30 H30A 109.6 . . ?
C22 C30 H30A 109.6 . . ?
C26 C30 H30B 109.6 . . ?
C22 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C28 C31 C24 109.79(16) . . ?
C28 C31 H31A 109.7 . . ?
C24 C31 H31A 109.7 . . ?
C28 C31 H31B 109.7 . . ?
C24 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_pv551
_database_code_depnum_ccdc_archive 'CCDC 2235369'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Fe O4 P Se'
_chemical_formula_sum            'C21 H25 Fe O4 P Se'
_chemical_formula_weight         507.19

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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 '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                   7.5245(4)
_cell_length_b                   8.1925(4)
_cell_length_c                   18.4052(10)
_cell_angle_alpha                78.114(2)
_cell_angle_beta                 82.669(2)
_cell_angle_gamma                63.498(2)
_cell_volume                     992.76(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9149
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.699
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            44878
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4565
_reflns_number_gt                4457
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_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)+(0.0211P)²+0.6147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4565
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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
Se Se 0.14624(2) 0.74168(2) 0.82774(2) 0.02098(5) Uani 1 1 d . . . . .
Fe Fe 0.71859(3) 0.26309(3) 0.89260(2) 0.01564(5) Uani 1 1 d . . . . .
P P 0.32758(5) 0.68696(4) 0.73090(2) 0.01364(7) Uani 1 1 d . . . . .
O1 O 0.57176(15) 0.34633(13) 0.70255(6) 0.0225(2) Uani 1 1 d . . . . .
O2 O 0.23618(13) 1.03217(12) 0.65715(5) 0.01572(17) Uani 1 1 d . . . . .
O3 O 0.25682(13) 0.95936(12) 0.53827(5) 0.01592(17) Uani 1 1 d . . . . .
O4 O 0.33794(13) 0.64740(12) 0.58753(5) 0.01581(17) Uani 1 1 d . . . . .
C1 C 0.70920(19) 0.42151(18) 0.79172(7) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.89216(19) 0.25399(18) 0.79750(7) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.935694 0.162031 0.766779 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9953(2) 0.2515(2) 0.85741(8) 0.0222(3) Uani 1 1 d . . . . .
H3 H 1.120925 0.157406 0.873463 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8792(2) 0.4135(2) 0.88949(8) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.914910 0.445532 0.930353 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7010(2) 0.51935(18) 0.85017(7) 0.0190(3) Uani 1 1 d . . . . .
H5 H 0.596225 0.632977 0.860361 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4702(2) 0.2168(2) 0.90481(9) 0.0267(3) Uani 1 1 d . . . . .
H6 H 0.366523 0.267610 0.870742 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6434(2) 0.0472(2) 0.90427(8) 0.0251(3) Uani 1 1 d . . . . .
H7 H 0.675981 -0.035212 0.869979 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7595(2) 0.0228(2) 0.96435(8) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.883559 -0.078912 0.977211 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6573(2) 0.1774(2) 1.00177(8) 0.0264(3) Uani 1 1 d . . . . .
H9 H 0.700949 0.196896 1.044042 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4780(2) 0.2976(2) 0.96475(9) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.381017 0.411576 0.977854 0.033 Uiso 1 1 calc R U . . .
C11 C 0.55736(18) 0.45716(17) 0.74070(7) 0.0160(2) Uani 1 1 d . . . . .
C12 C 0.41213(18) 0.86700(17) 0.68137(7) 0.0147(2) Uani 1 1 d . . . . .
C13 C 0.12774(18) 1.02114(18) 0.60104(7) 0.0153(2) Uani 1 1 d . . . . .
C14 C 0.03586(18) 0.88675(18) 0.63110(7) 0.0159(2) Uani 1 1 d . . . . .
H14A H -0.049928 0.891221 0.593473 0.019 Uiso 1 1 calc R U . . .
H14B H -0.048024 0.923908 0.676236 0.019 Uiso 1 1 calc R U . . .
C15 C 0.19835(18) 0.68951(17) 0.64997(7) 0.0148(2) Uani 1 1 d . . . . .
C16 C 0.41551(18) 0.77935(17) 0.55778(7) 0.0156(2) Uani 1 1 d . . . . .
C17 C 0.54037(18) 0.79200(17) 0.61388(7) 0.0155(2) Uani 1 1 d . . . . .
H17A H 0.647578 0.667734 0.630167 0.019 Uiso 1 1 calc R U . . .
H17B H 0.602950 0.874388 0.589897 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5134(2) 0.92544(19) 0.73025(8) 0.0207(3) Uani 1 1 d . . . . .
H18A H 0.533646 1.032335 0.702970 0.031 Uiso 1 1 calc R U . . .
H18B H 0.642303 0.822794 0.744238 0.031 Uiso 1 1 calc R U . . .
H18C H 0.429874 0.958960 0.775148 0.031 Uiso 1 1 calc R U . . .
C19 C -0.02327(19) 1.21638(18) 0.57527(7) 0.0201(3) Uani 1 1 d . . . . .
H19A H 0.044990 1.295716 0.557562 0.030 Uiso 1 1 calc R U . . .
H19B H -0.115981 1.262678 0.616739 0.030 Uiso 1 1 calc R U . . .
H19C H -0.096866 1.217524 0.534762 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1157(2) 0.54631(19) 0.66556(8) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.040031 0.560444 0.623290 0.031 Uiso 1 1 calc R U . . .
H20B H 0.028299 0.564265 0.710395 0.031 Uiso 1 1 calc R U . . .
H20C H 0.225624 0.421923 0.673061 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5328(2) 0.71975(19) 0.48756(7) 0.0203(3) Uani 1 1 d . . . . .
H21A H 0.639233 0.594530 0.499348 0.030 Uiso 1 1 calc R U . . .
H21B H 0.590762 0.805374 0.465174 0.030 Uiso 1 1 calc R U . . .
H21C H 0.444577 0.720588 0.452493 0.030 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
Se P 2.0981(4) . ?
Fe C1 2.0239(13) . ?
Fe C5 2.0342(13) . ?
Fe C2 2.0392(13) . ?
Fe C6 2.0439(14) . ?
Fe C7 2.0494(14) . ?
Fe C10 2.0504(14) . ?
Fe C8 2.0509(14) . ?
Fe C9 2.0530(14) . ?
Fe C4 2.0652(13) . ?
Fe C3 2.0659(13) . ?
P C15 1.8718(13) . ?
P C12 1.8833(13) . ?
P C11 1.8976(13) . ?
O1 C11 1.2185(16) . ?
O2 C13 1.4352(14) . ?
O2 C12 1.4443(14) . ?
O3 C16 1.4316(15) . ?
O3 C13 1.4318(15) . ?
O4 C16 1.4307(14) . ?
O4 C15 1.4403(15) . ?
C1 C2 1.4426(18) . ?
C1 C5 1.4484(18) . ?
C1 C11 1.4613(18) . ?
C2 C3 1.4189(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4232(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.418(2) . ?
C6 C7 1.420(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C18 1.5158(17) . ?
C12 C17 1.5268(17) . ?
C13 C19 1.5091(17) . ?
C13 C14 1.5254(17) . ?
C14 C15 1.5299(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.5204(17) . ?
C16 C21 1.5073(17) . ?
C16 C17 1.5290(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C1 Fe C5 41.82(5) . . ?
C1 Fe C2 41.59(5) . . ?
C5 Fe C2 69.98(5) . . ?
C1 Fe C6 106.89(6) . . ?
C5 Fe C6 120.53(6) . . ?
C2 Fe C6 124.76(6) . . ?
C1 Fe C7 119.79(6) . . ?
C5 Fe C7 155.77(6) . . ?
C2 Fe C7 106.66(6) . . ?
C6 Fe C7 40.59(6) . . ?
C1 Fe C10 124.73(6) . . ?
C5 Fe C10 107.15(6) . . ?
C2 Fe C10 162.20(6) . . ?
C6 Fe C10 40.53(6) . . ?
C7 Fe C10 68.36(6) . . ?
C1 Fe C8 155.18(6) . . ?
C5 Fe C8 161.91(6) . . ?
C2 Fe C8 119.81(6) . . ?
C6 Fe C8 68.19(6) . . ?
C7 Fe C8 40.61(6) . . ?
C10 Fe C8 68.31(6) . . ?
C1 Fe C9 162.28(6) . . ?
C5 Fe C9 124.73(6) . . ?
C2 Fe C9 155.22(6) . . ?
C6 Fe C9 68.14(6) . . ?
C7 Fe C9 68.30(6) . . ?
C10 Fe C9 40.59(6) . . ?
C8 Fe C9 40.58(6) . . ?
C1 Fe C4 68.84(5) . . ?
C5 Fe C4 40.62(5) . . ?
C2 Fe C4 68.52(6) . . ?
C6 Fe C4 156.18(6) . . ?
C7 Fe C4 162.11(6) . . ?
C10 Fe C4 121.41(6) . . ?
C8 Fe C4 125.54(6) . . ?
C9 Fe C4 108.42(6) . . ?
C1 Fe C3 68.73(5) . . ?
C5 Fe C3 68.71(5) . . ?
C2 Fe C3 40.44(5) . . ?
C6 Fe C3 161.89(6) . . ?
C7 Fe C3 125.07(6) . . ?
C10 Fe C3 156.26(6) . . ?
C8 Fe C3 107.97(6) . . ?
C9 Fe C3 121.28(6) . . ?
C4 Fe C3 40.34(6) . . ?
C15 P C12 95.35(5) . . ?
C15 P C11 105.16(6) . . ?
C12 P C11 106.52(5) . . ?
C15 P Se 114.32(4) . . ?
C12 P Se 117.78(4) . . ?
C11 P Se 115.31(4) . . ?
C13 O2 C12 116.36(9) . . ?
C16 O3 C13 111.90(9) . . ?
C16 O4 C15 116.21(9) . . ?
C2 C1 C5 107.80(11) . . ?
C2 C1 C11 121.55(12) . . ?
C5 C1 C11 130.06(12) . . ?
C2 C1 Fe 69.77(7) . . ?
C5 C1 Fe 69.47(7) . . ?
C11 C1 Fe 119.33(9) . . ?
C3 C2 C1 107.57(12) . . ?
C3 C2 Fe 70.79(8) . . ?
C1 C2 Fe 68.63(7) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 108.71(12) . . ?
C2 C3 Fe 68.77(7) . . ?
C4 C3 Fe 69.80(8) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe C3 H3 127.4 . . ?
C5 C4 C3 108.70(12) . . ?
C5 C4 Fe 68.52(7) . . ?
C3 C4 Fe 69.86(8) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.6 . . ?
C4 C5 C1 107.21(12) . . ?
C4 C5 Fe 70.86(8) . . ?
C1 C5 Fe 68.71(7) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 125.6 . . ?
C10 C6 C7 108.51(13) . . ?
C10 C6 Fe 69.98(8) . . ?
C7 C6 Fe 69.91(8) . . ?
C10 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
Fe C6 H6 125.9 . . ?
C6 C7 C8 107.70(13) . . ?
C6 C7 Fe 69.50(8) . . ?
C8 C7 Fe 69.75(8) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.03(13) . . ?
C9 C8 Fe 69.79(8) . . ?
C7 C8 Fe 69.64(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.2 . . ?
C8 C9 C10 108.00(13) . . ?
C8 C9 Fe 69.64(8) . . ?
C10 C9 Fe 69.61(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.3 . . ?
C6 C10 C9 107.76(14) . . ?
C6 C10 Fe 69.49(8) . . ?
C9 C10 Fe 69.80(8) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe C10 H10 126.2 . . ?
O1 C11 C1 123.02(12) . . ?
O1 C11 P 117.41(10) . . ?
C1 C11 P 119.56(9) . . ?
O2 C12 C18 105.19(10) . . ?
O2 C12 C17 109.73(10) . . ?
C18 C12 C17 113.57(10) . . ?
O2 C12 P 107.12(8) . . ?
C18 C12 P 114.34(9) . . ?
C17 C12 P 106.68(8) . . ?
O3 C13 O2 110.30(10) . . ?
O3 C13 C19 107.16(10) . . ?
O2 C13 C19 106.18(10) . . ?
O3 C13 C14 108.68(10) . . ?
O2 C13 C14 110.83(10) . . ?
C19 C13 C14 113.60(11) . . ?
C13 C14 C15 110.48(10) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O4 C15 C20 107.14(10) . . ?
O4 C15 C14 109.13(10) . . ?
C20 C15 C14 112.27(10) . . ?
O4 C15 P 109.19(8) . . ?
C20 C15 P 112.72(9) . . ?
C14 C15 P 106.34(8) . . ?
O4 C16 O3 110.35(10) . . ?
O4 C16 C21 106.23(10) . . ?
O3 C16 C21 108.05(10) . . ?
O4 C16 C17 111.58(10) . . ?
O3 C16 C17 107.86(10) . . ?
C21 C16 C17 112.72(10) . . ?
C12 C17 C16 110.87(10) . . ?
C12 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_pv545
_database_code_depnum_ccdc_archive 'CCDC 2235370'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Au Cl Fe O P, 1.5(C6 H12)'
_chemical_formula_sum            'C40 H57 Au Cl Fe O P'
_chemical_formula_weight         873.09

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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                   11.2049(9)
_cell_length_b                   12.2057(10)
_cell_length_c                   13.8158(10)
_cell_angle_alpha                82.383(2)
_cell_angle_beta                 78.024(2)
_cell_angle_gamma                76.254(2)
_cell_volume                     1788.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9615
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.92

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    4.653
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
Acta. Cryst. D75, 1040-1050.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            131798
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         27.499
_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             8225
_reflns_number_gt                7975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          
;
 Refined as a 2-component non-merohedral twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+2.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8225
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_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
Au Au 0.49897(2) 0.44246(2) 0.20621(2) 0.01638(6) Uani 1 1 d . . . . .
Cl Cl 0.71040(9) 0.39391(10) 0.19846(8) 0.0272(2) Uani 1 1 d . . . . .
Fe Fe 0.27021(6) 0.44265(5) 0.54050(4) 0.01790(12) Uani 1 1 d . . . . .
P P 0.29249(9) 0.49733(8) 0.20928(7) 0.01370(18) Uani 1 1 d . . . . .
O O 0.0862(3) 0.4844(3) 0.3435(2) 0.0267(7) Uani 1 1 d . . . . .
C1 C 0.2268(4) 0.5441(3) 0.4179(3) 0.0170(7) Uani 1 1 d . . . . .
C2 C 0.3480(4) 0.5508(4) 0.4335(3) 0.0206(8) Uani 1 1 d . . . . .
H2 H 0.425029 0.531643 0.388785 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3307(4) 0.5915(4) 0.5289(3) 0.0222(8) Uani 1 1 d . . . . .
H3 H 0.394594 0.605004 0.558574 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2018(4) 0.6084(4) 0.5718(3) 0.0227(8) Uani 1 1 d . . . . .
H4 H 0.165089 0.635172 0.635087 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1368(4) 0.5788(3) 0.5047(3) 0.0184(8) Uani 1 1 d . . . . .
H5 H 0.049638 0.581372 0.515306 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2769(5) 0.2766(4) 0.5235(4) 0.0293(10) Uani 1 1 d . . . . .
H6 H 0.268721 0.247767 0.465115 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3898(5) 0.2868(4) 0.5485(4) 0.0329(11) Uani 1 1 d . . . . .
H7 H 0.470960 0.265887 0.509830 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3606(6) 0.3338(4) 0.6415(4) 0.0392(13) Uani 1 1 d . . . . .
H8 H 0.418547 0.349821 0.676107 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2291(6) 0.3525(4) 0.6732(4) 0.0337(11) Uani 1 1 d . . . . .
H9 H 0.183271 0.383678 0.732862 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1784(5) 0.3170(4) 0.6011(4) 0.0272(10) Uani 1 1 d . . . . .
H10 H 0.092328 0.319630 0.603974 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1895(4) 0.5033(3) 0.3359(3) 0.0192(8) Uani 1 1 d . . . . .
C12 C 0.2511(4) 0.6494(3) 0.1596(3) 0.0148(7) Uani 1 1 d . . . . .
C13 C 0.2987(4) 0.6584(3) 0.0476(3) 0.0201(8) Uani 1 1 d . . . . .
H13A H 0.254924 0.616441 0.014908 0.024 Uiso 1 1 calc R U . . .
H13B H 0.389250 0.624040 0.033389 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2759(4) 0.7829(3) 0.0062(3) 0.0230(8) Uani 1 1 d . . . . .
H14 H 0.307762 0.787694 -0.067079 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3437(4) 0.8485(3) 0.0553(3) 0.0217(8) Uani 1 1 d . . . . .
H15A H 0.329853 0.928498 0.027317 0.026 Uiso 1 1 calc R U . . .
H15B H 0.434601 0.815656 0.042313 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2939(4) 0.8423(3) 0.1673(3) 0.0215(8) Uani 1 1 d . . . . .
H16 H 0.337937 0.885563 0.199717 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1547(4) 0.8934(4) 0.1867(4) 0.0266(9) Uani 1 1 d . . . . .
H17A H 0.139123 0.973525 0.159109 0.032 Uiso 1 1 calc R U . . .
H17B H 0.122465 0.891028 0.259178 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0866(4) 0.8264(4) 0.1379(4) 0.0277(9) Uani 1 1 d . . . . .
H18 H -0.005170 0.859808 0.150918 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1110(4) 0.7022(3) 0.1825(3) 0.0226(8) Uani 1 1 d . . . . .
H19A H 0.081432 0.698994 0.255261 0.027 Uiso 1 1 calc R U . . .
H19B H 0.064250 0.659023 0.153935 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3187(4) 0.7180(3) 0.2095(3) 0.0210(8) Uani 1 1 d . . . . .
H20A H 0.288159 0.713102 0.282164 0.025 Uiso 1 1 calc R U . . .
H20B H 0.409744 0.685485 0.197180 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1361(5) 0.8329(4) 0.0260(4) 0.0296(10) Uani 1 1 d . . . . .
H21A H 0.092636 0.790296 -0.006430 0.036 Uiso 1 1 calc R U . . .
H21B H 0.119484 0.912756 -0.002112 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2361(4) 0.3978(3) 0.1465(3) 0.0155(7) Uani 1 1 d . . . . .
C23 C 0.3272(4) 0.3708(3) 0.0482(3) 0.0173(7) Uani 1 1 d . . . . .
H23A H 0.326884 0.440835 0.002920 0.021 Uiso 1 1 calc R U . . .
H23B H 0.413083 0.341233 0.061496 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2881(4) 0.2822(3) -0.0013(3) 0.0200(8) Uani 1 1 d . . . . .
H24 H 0.346637 0.266475 -0.065568 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2939(4) 0.1721(3) 0.0680(4) 0.0237(9) Uani 1 1 d . . . . .
H25A H 0.268716 0.114663 0.036830 0.028 Uiso 1 1 calc R U . . .
H25B H 0.380389 0.141686 0.079454 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2062(4) 0.1968(3) 0.1665(3) 0.0223(9) Uani 1 1 d . . . . .
H26 H 0.210637 0.125338 0.211686 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0713(4) 0.2408(4) 0.1486(3) 0.0226(8) Uani 1 1 d . . . . .
H27A H 0.045003 0.182577 0.119324 0.027 Uiso 1 1 calc R U . . .
H27B H 0.014033 0.256982 0.212450 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0651(4) 0.3489(3) 0.0778(3) 0.0183(8) Uani 1 1 d . . . . .
H28 H -0.022165 0.376982 0.065191 0.022 Uiso 1 1 calc R U . . .
C29 C 0.1024(4) 0.4405(3) 0.1248(3) 0.0160(7) Uani 1 1 d . . . . .
H29A H 0.043186 0.458969 0.187312 0.019 Uiso 1 1 calc R U . . .
H29B H 0.098496 0.510293 0.078873 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2437(4) 0.2861(3) 0.2159(3) 0.0188(8) Uani 1 1 d . . . . .
H30A H 0.329881 0.257864 0.228742 0.023 Uiso 1 1 calc R U . . .
H30B H 0.186875 0.300392 0.280273 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1544(4) 0.3258(4) -0.0210(3) 0.0217(8) Uani 1 1 d . . . . .
H31A H 0.149678 0.396311 -0.065991 0.026 Uiso 1 1 calc R U . . .
H31B H 0.130368 0.268713 -0.053315 0.026 Uiso 1 1 calc R U . . .
C1S C 0.4944(5) 0.0027(5) 0.2947(4) 0.0363(11) Uani 1 1 d . . . . .
H1S1 H 0.406603 0.029581 0.285235 0.044 Uiso 1 1 calc R U . . .
H1S2 H 0.502474 -0.073488 0.330996 0.044 Uiso 1 1 calc R U . . .
C2S C 0.5799(5) -0.0050(5) 0.1942(4) 0.0387(12) Uani 1 1 d . . . . .
H2S1 H 0.565102 0.069252 0.154847 0.046 Uiso 1 1 calc R U . . .
H2S2 H 0.560591 -0.061385 0.157775 0.046 Uiso 1 1 calc R U . . .
C3S C 0.7165(5) -0.0395(5) 0.2054(4) 0.0399(12) Uani 1 1 d . . . . .
H3S1 H 0.770480 -0.040176 0.138789 0.048 Uiso 1 1 calc R U . . .
H3S2 H 0.733286 -0.116947 0.238884 0.048 Uiso 1 1 calc R U . . .
C4S C 0.7483(5) 0.0421(5) 0.2656(5) 0.0419(13) Uani 1 1 d . . . . .
H4S1 H 0.739865 0.118177 0.228900 0.050 Uiso 1 1 calc R U . . .
H4S2 H 0.835999 0.015656 0.275321 0.050 Uiso 1 1 calc R U . . .
C5S C 0.6607(6) 0.0493(6) 0.3666(5) 0.0493(15) Uani 1 1 d . . . . .
H5S1 H 0.676162 -0.024911 0.405934 0.059 Uiso 1 1 calc R U . . .
H5S2 H 0.678824 0.106073 0.403329 0.059 Uiso 1 1 calc R U . . .
C6S C 0.5252(6) 0.0821(5) 0.3553(5) 0.0434(13) Uani 1 1 d . . . . .
H6S1 H 0.471308 0.081316 0.421868 0.052 Uiso 1 1 calc R U . . .
H6S2 H 0.507446 0.160019 0.322864 0.052 Uiso 1 1 calc R U . . .
C7S C 0.1187(5) 1.0208(5) 0.4427(4) 0.0373(11) Uani 1 1 d . . . . .
H7S1 H 0.103895 1.036015 0.373522 0.045 Uiso 1 1 calc R U . . .
H7S2 H 0.205602 1.026354 0.442097 0.045 Uiso 1 1 calc R U . . .
C8S C 0.1027(5) 0.9016(4) 0.4823(4) 0.0394(12) Uani 1 1 d . . . . .
H8S1 H 0.157807 0.847059 0.436442 0.047 Uiso 1 1 calc R U . . .
H8S2 H 0.129220 0.882660 0.547699 0.047 Uiso 1 1 calc R U . . .
C9S C -0.0275(6) 0.8893(5) 0.4934(5) 0.0462(14) Uani 1 1 d . . . . .
H9S1 H -0.034495 0.812818 0.524783 0.055 Uiso 1 1 calc R U . . .
H9S2 H -0.050384 0.897304 0.426918 0.055 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
Au P 2.2435(10) . ?
Au Cl 2.2846(10) . ?
Fe C1 2.034(4) . ?
Fe C9 2.035(5) . ?
Fe C5 2.037(4) . ?
Fe C10 2.041(5) . ?
Fe C2 2.045(4) . ?
Fe C8 2.048(5) . ?
Fe C6 2.054(5) . ?
Fe C7 2.054(5) . ?
Fe C4 2.056(4) . ?
Fe C3 2.062(4) . ?
P C22 1.870(4) . ?
P C12 1.875(4) . ?
P C11 1.885(4) . ?
O C11 1.214(5) . ?
C1 C5 1.437(6) . ?
C1 C2 1.441(6) . ?
C1 C11 1.468(6) . ?
C2 C3 1.430(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.415(7) . ?
C6 C7 1.415(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.526(5) . ?
C12 C19 1.532(6) . ?
C12 C20 1.557(5) . ?
C13 C14 1.532(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.521(7) . ?
C14 C15 1.525(6) . ?
C14 H14 1.0000 . ?
C15 C16 1.530(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(6) . ?
C16 C20 1.533(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.537(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.528(7) . ?
C18 C19 1.541(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(6) . ?
C22 C29 1.543(5) . ?
C22 C30 1.555(5) . ?
C23 C24 1.541(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C31 1.534(6) . ?
C24 C25 1.539(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.524(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.538(6) . ?
C26 C27 1.538(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.531(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.531(6) . ?
C28 C29 1.541(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C1S C6S 1.501(8) . ?
C1S C2S 1.516(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.523(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.524(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.531(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.511(8) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S C8S 1.524(8) . ?
C7S C9S 1.541(8) 2_576 ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.476(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?

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
P Au Cl 177.38(4) . . ?
C1 Fe C9 154.2(2) . . ?
C1 Fe C5 41.34(16) . . ?
C9 Fe C5 117.0(2) . . ?
C1 Fe C10 121.75(18) . . ?
C9 Fe C10 40.3(2) . . ?
C5 Fe C10 106.12(18) . . ?
C1 Fe C2 41.37(16) . . ?
C9 Fe C2 160.7(2) . . ?
C5 Fe C2 69.60(16) . . ?
C10 Fe C2 158.62(19) . . ?
C1 Fe C8 164.7(2) . . ?
C9 Fe C8 40.7(2) . . ?
C5 Fe C8 152.0(2) . . ?
C10 Fe C8 68.0(2) . . ?
C2 Fe C8 125.7(2) . . ?
C1 Fe C6 110.72(18) . . ?
C9 Fe C6 68.1(2) . . ?
C5 Fe C6 126.15(19) . . ?
C10 Fe C6 40.4(2) . . ?
C2 Fe C6 124.33(19) . . ?
C8 Fe C6 68.1(2) . . ?
C1 Fe C7 128.8(2) . . ?
C9 Fe C7 68.1(2) . . ?
C5 Fe C7 164.7(2) . . ?
C10 Fe C7 67.8(2) . . ?
C2 Fe C7 110.61(19) . . ?
C8 Fe C7 40.5(2) . . ?
C6 Fe C7 40.3(2) . . ?
C1 Fe C4 68.56(16) . . ?
C9 Fe C4 103.9(2) . . ?
C5 Fe C4 40.60(16) . . ?
C10 Fe C4 122.5(2) . . ?
C2 Fe C4 68.60(17) . . ?
C8 Fe C4 117.8(2) . . ?
C6 Fe C4 161.0(2) . . ?
C7 Fe C4 154.6(2) . . ?
C1 Fe C3 68.68(16) . . ?
C9 Fe C3 122.33(19) . . ?
C5 Fe C3 68.61(17) . . ?
C10 Fe C3 158.84(19) . . ?
C2 Fe C3 40.75(16) . . ?
C8 Fe C3 106.51(19) . . ?
C6 Fe C3 158.5(2) . . ?
C7 Fe C3 122.19(19) . . ?
C4 Fe C3 40.34(18) . . ?
C22 P C12 114.23(16) . . ?
C22 P C11 104.23(19) . . ?
C12 P C11 100.23(18) . . ?
C22 P Au 111.02(13) . . ?
C12 P Au 110.42(13) . . ?
C11 P Au 116.32(13) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C11 120.8(4) . . ?
C2 C1 C11 131.0(4) . . ?
C5 C1 Fe 69.4(2) . . ?
C2 C1 Fe 69.7(2) . . ?
C11 C1 Fe 123.1(3) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 Fe 70.3(2) . . ?
C1 C2 Fe 68.9(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe C2 H2 126.0 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 Fe 69.6(2) . . ?
C2 C3 Fe 69.0(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 127.2 . . ?
C3 C4 C5 108.9(4) . . ?
C3 C4 Fe 70.1(2) . . ?
C5 C4 Fe 69.0(2) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe 70.4(2) . . ?
C1 C5 Fe 69.2(2) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 125.7 . . ?
C10 C6 C7 107.6(5) . . ?
C10 C6 Fe 69.3(3) . . ?
C7 C6 Fe 69.9(3) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe C6 H6 126.2 . . ?
C6 C7 C8 108.2(5) . . ?
C6 C7 Fe 69.8(3) . . ?
C8 C7 Fe 69.5(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 Fe 69.2(3) . . ?
C7 C8 Fe 70.0(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe C8 H8 126.2 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 Fe 70.1(3) . . ?
C8 C9 Fe 70.1(3) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 125.4 . . ?
C9 C10 C6 108.6(5) . . ?
C9 C10 Fe 69.6(3) . . ?
C6 C10 Fe 70.3(3) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.0 . . ?
O C11 C1 121.5(4) . . ?
O C11 P 117.2(3) . . ?
C1 C11 P 120.8(3) . . ?
C13 C12 C19 110.1(3) . . ?
C13 C12 C20 109.0(3) . . ?
C19 C12 C20 107.3(3) . . ?
C13 C12 P 108.9(3) . . ?
C19 C12 P 113.8(3) . . ?
C20 C12 P 107.8(2) . . ?
C12 C13 C14 110.0(3) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C21 C14 C15 110.1(4) . . ?
C21 C14 C13 108.7(4) . . ?
C15 C14 C13 110.3(3) . . ?
C21 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
C13 C14 H14 109.2 . . ?
C14 C15 C16 109.3(3) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 109.5(4) . . ?
C17 C16 C20 110.1(4) . . ?
C15 C16 C20 108.9(3) . . ?
C17 C16 H16 109.4 . . ?
C15 C16 H16 109.4 . . ?
C20 C16 H16 109.4 . . ?
C16 C17 C18 109.5(3) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C21 C18 C17 108.9(4) . . ?
C21 C18 C19 110.2(4) . . ?
C17 C18 C19 109.0(4) . . ?
C21 C18 H18 109.6 . . ?
C17 C18 H18 109.6 . . ?
C19 C18 H18 109.6 . . ?
C12 C19 C18 109.8(3) . . ?
C12 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C12 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C16 C20 C12 110.1(3) . . ?
C16 C20 H20A 109.6 . . ?
C12 C20 H20A 109.6 . . ?
C16 C20 H20B 109.6 . . ?
C12 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C14 C21 C18 109.6(3) . . ?
C14 C21 H21A 109.7 . . ?
C18 C21 H21A 109.7 . . ?
C14 C21 H21B 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C29 108.9(3) . . ?
C23 C22 C30 107.5(3) . . ?
C29 C22 C30 109.8(3) . . ?
C23 C22 P 109.0(3) . . ?
C29 C22 P 115.1(3) . . ?
C30 C22 P 106.3(3) . . ?
C24 C23 C22 110.0(3) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C31 C24 C25 109.1(4) . . ?
C31 C24 C23 110.4(3) . . ?
C25 C24 C23 109.3(3) . . ?
C31 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
C26 C25 C24 109.2(3) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 C30 110.6(4) . . ?
C25 C26 C27 109.6(4) . . ?
C30 C26 C27 109.2(3) . . ?
C25 C26 H26 109.1 . . ?
C30 C26 H26 109.1 . . ?
C27 C26 H26 109.1 . . ?
C28 C27 C26 109.1(3) . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 C31 110.6(3) . . ?
C27 C28 C29 109.8(3) . . ?
C31 C28 C29 108.6(3) . . ?
C27 C28 H28 109.2 . . ?
C31 C28 H28 109.2 . . ?
C29 C28 H28 109.2 . . ?
C28 C29 C22 110.0(3) . . ?
C28 C29 H29A 109.7 . . ?
C22 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C22 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C26 C30 C22 109.6(3) . . ?
C26 C30 H30A 109.8 . . ?
C22 C30 H30A 109.8 . . ?
C26 C30 H30B 109.8 . . ?
C22 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C28 C31 C24 109.1(3) . . ?
C28 C31 H31A 109.9 . . ?
C24 C31 H31A 109.9 . . ?
C28 C31 H31B 109.9 . . ?
C24 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C6S C1S C2S 111.5(5) . . ?
C6S C1S H1S1 109.3 . . ?
C2S C1S H1S1 109.3 . . ?
C6S C1S H1S2 109.3 . . ?
C2S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
C1S C2S C3S 111.0(5) . . ?
C1S C2S H2S1 109.4 . . ?
C3S C2S H2S1 109.4 . . ?
C1S C2S H2S2 109.4 . . ?
C3S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?
C2S C3S C4S 111.0(5) . . ?
C2S C3S H3S1 109.4 . . ?
C4S C3S H3S1 109.4 . . ?
C2S C3S H3S2 109.4 . . ?
C4S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 108.0 . . ?
C3S C4S C5S 110.1(5) . . ?
C3S C4S H4S1 109.6 . . ?
C5S C4S H4S1 109.6 . . ?
C3S C4S H4S2 109.6 . . ?
C5S C4S H4S2 109.6 . . ?
H4S1 C4S H4S2 108.2 . . ?
C6S C5S C4S 111.5(5) . . ?
C6S C5S H5S1 109.3 . . ?
C4S C5S H5S1 109.3 . . ?
C6S C5S H5S2 109.3 . . ?
C4S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 108.0 . . ?
C1S C6S C5S 111.6(5) . . ?
C1S C6S H6S1 109.3 . . ?
C5S C6S H6S1 109.3 . . ?
C1S C6S H6S2 109.3 . . ?
C5S C6S H6S2 109.3 . . ?
H6S1 C6S H6S2 108.0 . . ?
C8S C7S C9S 111.5(5) . 2_576 ?
C8S C7S H7S1 109.3 . . ?
C9S C7S H7S1 109.3 2_576 . ?
C8S C7S H7S2 109.3 . . ?
C9S C7S H7S2 109.3 2_576 . ?
H7S1 C7S H7S2 108.0 . . ?
C9S C8S C7S 112.5(5) . . ?
C9S C8S H8S1 109.1 . . ?
C7S C8S H8S1 109.1 . . ?
C9S C8S H8S2 109.1 . . ?
C7S C8S H8S2 109.1 . . ?
H8S1 C8S H8S2 107.8 . . ?
C8S C9S C7S 111.2(5) . 2_576 ?
C8S C9S H9S1 109.4 . . ?
C7S C9S H9S1 109.4 2_576 . ?
C8S C9S H9S2 109.4 . . ?
C7S C9S H9S2 109.4 2_576 . ?
H9S1 C9S H9S2 108.0 . . ?

_refine_diff_density_max         1.602
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.154

