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

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

data_ACP136AFMI
_database_code_depnum_ccdc_archive 'CCDC 2248740'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H42 Fe O2 Pb'
_chemical_formula_sum            'C37 H42 Fe O2 Pb'
_chemical_formula_weight         781.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.3897(4)
_cell_length_b                   18.0566(8)
_cell_length_c                   21.6854(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3285.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.41

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.590
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4089
_exptl_absorpt_correction_T_max  0.5576
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22830
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7520
_reflns_number_gt                6799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+10.2867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2743 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.013(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7520
_refine_ls_number_parameters     432
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Pb1 Pb 0.6733(5) 0.48520(19) 0.62682(13) 0.0253(4) Uani 0.72 1 d . U P A 1
Pb1B Pb 0.6682(12) 0.4945(5) 0.6156(4) 0.0205(7) Uani 0.28 1 d . U P A 2
Fe1 Fe 0.66458(16) 0.61375(6) 0.68546(5) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.4172(8) 0.4465(4) 0.6028(3) 0.0170(14) Uani 1 1 d . . . . .
C2 C 0.3545(8) 0.4594(4) 0.5438(3) 0.0181(14) Uani 1 1 d . . . . .
C3 C 0.2230(9) 0.4179(4) 0.5236(4) 0.0257(17) Uani 1 1 d . . . . .
H3 H 0.176589 0.428112 0.484511 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1612(11) 0.3627(4) 0.5599(4) 0.0326(18) Uani 1 1 d . . . . .
H4 H 0.075406 0.333420 0.545040 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2224(8) 0.3497(4) 0.6173(4) 0.0277(17) Uani 1 1 d . . . . .
H5 H 0.176906 0.312258 0.642505 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3530(8) 0.3915(4) 0.6394(3) 0.0191(14) Uani 1 1 d . . . . .
C7 C 0.4335(8) 0.5150(4) 0.5029(3) 0.0218(14) Uani 1 1 d . . . . .
C8 C 0.3743(10) 0.5884(4) 0.4993(4) 0.0297(19) Uani 1 1 d . . . . .
C9 C 0.4556(13) 0.6391(5) 0.4615(4) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.417748 0.688553 0.458381 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5882(13) 0.6186(5) 0.4290(5) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.641585 0.653965 0.403955 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6443(11) 0.5478(5) 0.4321(4) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.736279 0.534490 0.409086 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5691(8) 0.4942(4) 0.4687(3) 0.0225(15) Uani 1 1 d . . . . .
C13 C 0.2238(11) 0.6120(5) 0.5311(4) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.205596 0.577646 0.566585 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2317(13) 0.6905(5) 0.5564(5) 0.053(3) Uani 1 1 d . . . . .
H14C H 0.133626 0.701493 0.579131 0.079 Uiso 1 1 calc R U . . .
H14A H 0.243272 0.725558 0.522165 0.079 Uiso 1 1 calc R U . . .
H14B H 0.323429 0.695022 0.584116 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0810(12) 0.6048(7) 0.4872(5) 0.053(3) Uani 1 1 d . . . . .
H15B H 0.066460 0.552732 0.475834 0.079 Uiso 1 1 calc R U . . .
H15C H 0.100693 0.634205 0.449979 0.079 Uiso 1 1 calc R U . . .
H15A H -0.015382 0.622989 0.507791 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6252(8) 0.4149(4) 0.4673(4) 0.0236(16) Uani 1 1 d . . . . .
H16 H 0.585582 0.390270 0.505605 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5520(10) 0.3743(5) 0.4121(4) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.436262 0.381741 0.412007 0.054 Uiso 1 1 calc R U . . .
H17B H 0.575440 0.321259 0.415242 0.054 Uiso 1 1 calc R U . . .
H17C H 0.597339 0.393876 0.373791 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8055(10) 0.4066(5) 0.4660(4) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.846744 0.425197 0.426635 0.053 Uiso 1 1 calc R U . . .
H18B H 0.833681 0.354244 0.470568 0.053 Uiso 1 1 calc R U . . .
H18C H 0.852346 0.435087 0.499939 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4288(10) 0.3754(5) 0.7008(4) 0.0285(18) Uani 1 1 d . . . . .
C20 C 0.3646(13) 0.4082(6) 0.7553(4) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.4397(19) 0.3952(9) 0.8101(5) 0.082(5) Uani 1 1 d . . . . .
H21 H 0.401257 0.417580 0.846825 0.098 Uiso 1 1 calc R U . . .
C22 C 0.574(2) 0.3488(11) 0.8120(6) 0.105(7) Uani 1 1 d . . . . .
H22 H 0.626376 0.340631 0.850244 0.126 Uiso 1 1 calc R U . . .
C23 C 0.6304(13) 0.3155(7) 0.7605(6) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.718732 0.282786 0.763554 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5613(9) 0.3282(5) 0.7031(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.2114(15) 0.4542(7) 0.7538(6) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.199782 0.476356 0.711748 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2105(18) 0.5168(9) 0.8013(6) 0.093(5) Uani 1 1 d . . . . .
H26C H 0.297419 0.551433 0.792250 0.139 Uiso 1 1 calc R U . . .
H26A H 0.225036 0.496089 0.842632 0.139 Uiso 1 1 calc R U . . .
H26B H 0.108391 0.543102 0.799305 0.139 Uiso 1 1 calc R U . . .
C27 C 0.0679(17) 0.4025(8) 0.7657(6) 0.084(5) Uani 1 1 d . . . . .
H27B H -0.031303 0.430962 0.762719 0.126 Uiso 1 1 calc R U . . .
H27A H 0.076744 0.381036 0.807110 0.126 Uiso 1 1 calc R U . . .
H27C H 0.067141 0.362738 0.734998 0.126 Uiso 1 1 calc R U . . .
C28 C 0.6190(10) 0.2882(5) 0.6467(5) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.581292 0.316130 0.609631 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7995(12) 0.2814(6) 0.6428(7) 0.065(4) Uani 1 1 d . . . . .
H29C H 0.848580 0.328809 0.653931 0.097 Uiso 1 1 calc R U . . .
H29A H 0.830274 0.268086 0.600645 0.097 Uiso 1 1 calc R U . . .
H29B H 0.836020 0.242885 0.671361 0.097 Uiso 1 1 calc R U . . .
C30 C 0.5489(15) 0.2103(6) 0.6440(6) 0.068(4) Uani 1 1 d . . . . .
H30A H 0.577803 0.183180 0.681455 0.103 Uiso 1 1 calc R U . . .
H30B H 0.591256 0.184300 0.607847 0.103 Uiso 1 1 calc R U . . .
H30C H 0.432552 0.213466 0.640807 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7784(13) 0.6546(5) 0.6080(4) 0.047(3) Uani 0.72 1 d G U P B 1
H31 H 0.766725 0.634976 0.567663 0.056 Uiso 0.72 1 calc R U P B 1
C32 C 0.8946(11) 0.6330(5) 0.6521(5) 0.057(4) Uani 0.72 1 d G . P B 1
H32 H 0.974304 0.596269 0.646380 0.069 Uiso 0.72 1 calc R U P B 1
C33 C 0.8706(11) 0.6758(6) 0.7062(4) 0.049(4) Uani 0.72 1 d G U P B 1
H33 H 0.931542 0.672807 0.743073 0.059 Uiso 0.72 1 calc R U P B 1
C34 C 0.7396(12) 0.7240(5) 0.6956(4) 0.052(4) Uani 0.72 1 d G . P B 1
H34 H 0.697534 0.758816 0.724115 0.062 Uiso 0.72 1 calc R U P B 1
C35 C 0.6826(11) 0.7109(5) 0.6349(5) 0.046(3) Uani 0.72 1 d G . P B 1
H35 H 0.595671 0.735435 0.615705 0.055 Uiso 0.72 1 calc R U P B 1
C36 C 0.6749(18) 0.5639(7) 0.7543(5) 0.036(3) Uani 0.72 1 d . U P B 1
O36 O 0.6805(14) 0.5334(6) 0.8021(4) 0.059(3) Uani 0.72 1 d . . P B 1
C31B C 0.785(3) 0.5500(10) 0.7474(11) 0.036(3) Uani 0.28 1 d G U P B 2
H31B H 0.777991 0.497523 0.749368 0.044 Uiso 0.28 1 calc R U P B 2
C32B C 0.685(3) 0.6009(14) 0.7791(10) 0.042(8) Uani 0.28 1 d G . P B 2
H32B H 0.600096 0.588450 0.806074 0.050 Uiso 0.28 1 calc R U P B 2
C33B C 0.735(3) 0.6736(11) 0.7635(12) 0.044(9) Uani 0.28 1 d G . P B 2
H33B H 0.689408 0.718404 0.778112 0.053 Uiso 0.28 1 calc R U P B 2
C34B C 0.866(3) 0.6677(12) 0.7220(13) 0.048(4) Uani 0.28 1 d G U P B 2
H34B H 0.922500 0.707793 0.704124 0.057 Uiso 0.28 1 calc R U P B 2
C35B C 0.896(2) 0.5913(13) 0.7121(11) 0.043(9) Uani 0.28 1 d G . P B 2
H35B H 0.977248 0.571281 0.686359 0.052 Uiso 0.28 1 calc R U P B 2
C36B C 0.687(5) 0.663(2) 0.6164(17) 0.045(4) Uani 0.28 1 d . U P B 2
O36B O 0.700(3) 0.7019(15) 0.5728(14) 0.057(7) Uani 0.28 1 d . . P B 2
C37 C 0.4563(11) 0.6122(5) 0.6839(4) 0.034(2) Uani 1 1 d . . . . .
O37 O 0.3221(9) 0.6135(4) 0.6842(3) 0.0478(15) Uani 1 1 d . . . . .


_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
Pb1 C1 2.318(8) . ?
Pb1 Fe1 2.648(4) . ?
Pb1B C1 2.294(12) . ?
Pb1B Fe1 2.632(10) . ?
Fe1 C36 1.745(13) . ?
Fe1 C37 1.748(10) . ?
Fe1 C36B 1.75(4) . ?
Fe1 C31B 2.04(2) . ?
Fe1 C32B 2.05(2) . ?
Fe1 C31 2.068(9) . ?
Fe1 C35B 2.07(2) . ?
Fe1 C35 2.074(9) . ?
Fe1 C32 2.090(10) . ?
Fe1 C33B 2.09(2) . ?
Fe1 C34 2.099(9) . ?
Fe1 C34B 2.10(3) . ?
C1 C6 1.380(9) . ?
C1 C2 1.403(9) . ?
C2 C3 1.403(10) . ?
C2 C7 1.493(10) . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(10) . ?
C5 H5 0.9500 . ?
C6 C19 1.503(10) . ?
C7 C12 1.409(10) . ?
C7 C8 1.418(11) . ?
C8 C9 1.406(12) . ?
C8 C13 1.499(12) . ?
C9 C10 1.368(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(10) . ?
C11 H11 0.9500 . ?
C12 C16 1.508(11) . ?
C13 C14 1.522(13) . ?
C13 C15 1.535(13) . ?
C13 H13 1.0000 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C18 1.520(11) . ?
C16 C17 1.532(11) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.402(12) . ?
C19 C20 1.428(13) . ?
C20 C21 1.365(16) . ?
C20 C25 1.531(17) . ?
C21 C22 1.41(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(13) . ?
C23 H23 0.9500 . ?
C24 C28 1.501(14) . ?
C25 C26 1.529(16) . ?
C25 C27 1.546(17) . ?
C25 H25 1.0000 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.522(13) . ?
C28 C30 1.526(14) . ?
C28 H28 1.0000 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4200 . ?
C31 C35 1.4200 . ?
C31 H31 0.9500 . ?
C32 C33 1.4200 . ?
C32 H32 0.9500 . ?
C33 C34 1.4200 . ?
C33 H33 0.9500 . ?
C34 C35 1.4200 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O36 1.174(15) . ?
C31B C35B 1.4200 . ?
C31B C32B 1.4200 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.4200 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.4200 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.4200 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B O36B 1.18(4) . ?
C37 O37 1.126(11) . ?

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 Pb1 Fe1 110.3(2) . . ?
C1 Pb1B Fe1 111.6(4) . . ?
C36 Fe1 C37 93.3(6) . . ?
C37 Fe1 C36B 95.6(14) . . ?
C37 Fe1 C31B 119.9(7) . . ?
C36B Fe1 C31B 143.0(15) . . ?
C37 Fe1 C32B 95.8(7) . . ?
C36B Fe1 C32B 153.4(14) . . ?
C31B Fe1 C32B 40.7(4) . . ?
C36 Fe1 C31 148.8(6) . . ?
C37 Fe1 C31 116.9(4) . . ?
C37 Fe1 C35B 160.4(8) . . ?
C36B Fe1 C35B 103.8(15) . . ?
C31B Fe1 C35B 40.5(4) . . ?
C32B Fe1 C35B 67.8(5) . . ?
C36 Fe1 C35 152.2(5) . . ?
C37 Fe1 C35 94.4(4) . . ?
C31 Fe1 C35 40.11(16) . . ?
C36 Fe1 C32 109.6(6) . . ?
C37 Fe1 C32 156.8(4) . . ?
C31 Fe1 C32 39.94(16) . . ?
C35 Fe1 C32 67.0(2) . . ?
C37 Fe1 C33B 107.9(7) . . ?
C36B Fe1 C33B 113.4(14) . . ?
C31B Fe1 C33B 67.6(5) . . ?
C32B Fe1 C33B 40.1(4) . . ?
C35B Fe1 C33B 67.0(5) . . ?
C36 Fe1 C34 112.6(5) . . ?
C37 Fe1 C34 108.5(4) . . ?
C31 Fe1 C34 66.93(19) . . ?
C35 Fe1 C34 39.79(15) . . ?
C32 Fe1 C34 66.5(2) . . ?
C37 Fe1 C34B 144.7(7) . . ?
C36B Fe1 C34B 90.1(15) . . ?
C31B Fe1 C34B 67.4(5) . . ?
C32B Fe1 C34B 67.1(5) . . ?
C35B Fe1 C34B 39.8(4) . . ?
C33B Fe1 C34B 39.6(4) . . ?
C6 C1 C2 119.8(6) . . ?
C6 C1 Pb1B 124.0(5) . . ?
C2 C1 Pb1B 113.1(5) . . ?
C6 C1 Pb1 116.7(5) . . ?
C2 C1 Pb1 120.2(5) . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 C7 119.1(6) . . ?
C3 C2 C7 121.5(6) . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C19 118.9(6) . . ?
C5 C6 C19 121.6(6) . . ?
C12 C7 C8 120.1(7) . . ?
C12 C7 C2 119.5(7) . . ?
C8 C7 C2 120.4(7) . . ?
C9 C8 C7 118.1(8) . . ?
C9 C8 C13 119.5(8) . . ?
C7 C8 C13 122.3(7) . . ?
C10 C9 C8 121.3(9) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.3(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.6(7) . . ?
C11 C12 C16 120.2(7) . . ?
C7 C12 C16 121.0(7) . . ?
C8 C13 C14 113.1(8) . . ?
C8 C13 C15 110.4(7) . . ?
C14 C13 C15 109.6(8) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
C12 C16 C18 113.9(7) . . ?
C12 C16 C17 110.2(6) . . ?
C18 C16 C17 109.7(7) . . ?
C12 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.4(8) . . ?
C24 C19 C6 119.0(7) . . ?
C20 C19 C6 119.6(8) . . ?
C21 C20 C19 118.4(12) . . ?
C21 C20 C25 120.0(11) . . ?
C19 C20 C25 121.6(9) . . ?
C20 C21 C22 119.9(13) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.4(12) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.3(13) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 117.6(10) . . ?
C23 C24 C28 121.0(10) . . ?
C19 C24 C28 121.2(7) . . ?
C26 C25 C20 113.0(11) . . ?
C26 C25 C27 109.2(9) . . ?
C20 C25 C27 108.8(10) . . ?
C26 C25 H25 108.5 . . ?
C20 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
C24 C28 C29 113.9(9) . . ?
C24 C28 C30 110.5(9) . . ?
C29 C28 C30 107.9(9) . . ?
C24 C28 H28 108.1 . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.0 . . ?
C32 C31 Fe1 70.9(4) . . ?
C35 C31 Fe1 70.2(3) . . ?
C32 C31 H31 126.0 . . ?
C35 C31 H31 126.0 . . ?
Fe1 C31 H31 124.6 . . ?
C33 C32 C31 108.0 . . ?
C33 C32 Fe1 71.0(4) . . ?
C31 C32 Fe1 69.2(4) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe1 C32 H32 125.4 . . ?
C34 C33 C32 108.0 . . ?
C34 C33 Fe1 69.9(3) . . ?
C32 C33 Fe1 69.5(4) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe1 C33 H33 126.2 . . ?
C35 C34 C33 108.0 . . ?
C35 C34 Fe1 69.1(4) . . ?
C33 C34 Fe1 70.7(4) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe1 C34 H34 125.8 . . ?
C34 C35 C31 108.0 . . ?
C34 C35 Fe1 71.1(4) . . ?
C31 C35 Fe1 69.7(4) . . ?
C34 C35 H35 126.0 . . ?
C31 C35 H35 126.0 . . ?
Fe1 C35 H35 124.8 . . ?
O36 C36 Fe1 176.8(12) . . ?
C35B C31B C32B 108.0 . . ?
C35B C31B Fe1 71.0(9) . . ?
C32B C31B Fe1 70.3(9) . . ?
C35B C31B H31B 126.0 . . ?
C32B C31B H31B 126.0 . . ?
Fe1 C31B H31B 124.4 . . ?
C33B C32B C31B 108.0 . . ?
C33B C32B Fe1 71.6(10) . . ?
C31B C32B Fe1 69.1(9) . . ?
C33B C32B H32B 126.0 . . ?
C31B C32B H32B 126.0 . . ?
Fe1 C32B H32B 124.9 . . ?
C34B C33B C32B 108.0 . . ?
C34B C33B Fe1 70.6(9) . . ?
C32B C33B Fe1 68.4(9) . . ?
C34B C33B H33B 126.0 . . ?
C32B C33B H33B 126.0 . . ?
Fe1 C33B H33B 126.6 . . ?
C33B C34B C35B 108.0 . . ?
C33B C34B Fe1 69.8(9) . . ?
C35B C34B Fe1 68.8(9) . . ?
C33B C34B H34B 126.0 . . ?
C35B C34B H34B 126.0 . . ?
Fe1 C34B H34B 127.0 . . ?
C31B C35B C34B 108.0 . . ?
C31B C35B Fe1 68.5(9) . . ?
C34B C35B Fe1 71.4(9) . . ?
C31B C35B H35B 126.0 . . ?
C34B C35B H35B 126.0 . . ?
Fe1 C35B H35B 125.6 . . ?
O36B C36B Fe1 174(4) . . ?
O37 C37 Fe1 177.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.3(10) . . . . ?
Pb1B C1 C2 C3 163.5(6) . . . . ?
Pb1 C1 C2 C3 161.1(5) . . . . ?
C6 C1 C2 C7 -175.2(6) . . . . ?
Pb1B C1 C2 C7 -14.1(8) . . . . ?
Pb1 C1 C2 C7 -16.5(9) . . . . ?
C1 C2 C3 C4 -3.2(11) . . . . ?
C7 C2 C3 C4 174.3(7) . . . . ?
C2 C3 C4 C5 2.9(13) . . . . ?
C3 C4 C5 C6 -1.7(13) . . . . ?
C2 C1 C6 C5 -1.1(10) . . . . ?
Pb1B C1 C6 C5 -160.2(6) . . . . ?
Pb1 C1 C6 C5 -160.6(5) . . . . ?
C2 C1 C6 C19 176.2(7) . . . . ?
Pb1B C1 C6 C19 17.1(10) . . . . ?
Pb1 C1 C6 C19 16.7(9) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C4 C5 C6 C19 -176.4(8) . . . . ?
C1 C2 C7 C12 82.0(8) . . . . ?
C3 C2 C7 C12 -95.5(8) . . . . ?
C1 C2 C7 C8 -97.0(8) . . . . ?
C3 C2 C7 C8 85.6(9) . . . . ?
C12 C7 C8 C9 -0.7(11) . . . . ?
C2 C7 C8 C9 178.3(7) . . . . ?
C12 C7 C8 C13 175.4(7) . . . . ?
C2 C7 C8 C13 -5.6(11) . . . . ?
C7 C8 C9 C10 -0.1(13) . . . . ?
C13 C8 C9 C10 -176.2(9) . . . . ?
C8 C9 C10 C11 0.6(15) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C10 C11 C12 C7 -0.5(12) . . . . ?
C10 C11 C12 C16 174.9(8) . . . . ?
C8 C7 C12 C11 0.9(10) . . . . ?
C2 C7 C12 C11 -178.1(7) . . . . ?
C8 C7 C12 C16 -174.4(7) . . . . ?
C2 C7 C12 C16 6.6(10) . . . . ?
C9 C8 C13 C14 -40.3(11) . . . . ?
C7 C8 C13 C14 143.7(8) . . . . ?
C9 C8 C13 C15 82.9(10) . . . . ?
C7 C8 C13 C15 -93.1(10) . . . . ?
C11 C12 C16 C18 41.2(10) . . . . ?
C7 C12 C16 C18 -143.6(7) . . . . ?
C11 C12 C16 C17 -82.6(8) . . . . ?
C7 C12 C16 C17 92.6(8) . . . . ?
C1 C6 C19 C24 -83.6(9) . . . . ?
C5 C6 C19 C24 93.6(9) . . . . ?
C1 C6 C19 C20 96.5(9) . . . . ?
C5 C6 C19 C20 -86.3(10) . . . . ?
C24 C19 C20 C21 2.9(15) . . . . ?
C6 C19 C20 C21 -177.2(10) . . . . ?
C24 C19 C20 C25 -174.5(9) . . . . ?
C6 C19 C20 C25 5.4(13) . . . . ?
C19 C20 C21 C22 -1.8(19) . . . . ?
C25 C20 C21 C22 175.6(13) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C22 C23 C24 C19 -1.4(16) . . . . ?
C22 C23 C24 C28 -177.0(11) . . . . ?
C20 C19 C24 C23 -1.3(13) . . . . ?
C6 C19 C24 C23 178.8(8) . . . . ?
C20 C19 C24 C28 174.2(8) . . . . ?
C6 C19 C24 C28 -5.7(11) . . . . ?
C21 C20 C25 C26 35.1(16) . . . . ?
C19 C20 C25 C26 -147.5(10) . . . . ?
C21 C20 C25 C27 -86.4(14) . . . . ?
C19 C20 C25 C27 90.9(12) . . . . ?
C23 C24 C28 C29 -41.4(12) . . . . ?
C19 C24 C28 C29 143.2(9) . . . . ?
C23 C24 C28 C30 80.2(11) . . . . ?
C19 C24 C28 C30 -95.2(10) . . . . ?
C35 C31 C32 C33 0.0 . . . . ?
Fe1 C31 C32 C33 -60.6(3) . . . . ?
C35 C31 C32 Fe1 60.6(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
Fe1 C32 C33 C34 -59.5(3) . . . . ?
C31 C32 C33 Fe1 59.5(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
Fe1 C33 C34 C35 -59.3(4) . . . . ?
C32 C33 C34 Fe1 59.3(3) . . . . ?
C33 C34 C35 C31 0.0 . . . . ?
Fe1 C34 C35 C31 -60.2(4) . . . . ?
C33 C34 C35 Fe1 60.2(4) . . . . ?
C32 C31 C35 C34 0.0 . . . . ?
Fe1 C31 C35 C34 61.1(4) . . . . ?
C32 C31 C35 Fe1 -61.1(4) . . . . ?
C35B C31B C32B C33B 0.0 . . . . ?
Fe1 C31B C32B C33B -61.3(10) . . . . ?
C35B C31B C32B Fe1 61.3(10) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
Fe1 C32B C33B C34B -59.7(9) . . . . ?
C31B C32B C33B Fe1 59.7(9) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
Fe1 C33B C34B C35B -58.3(9) . . . . ?
C32B C33B C34B Fe1 58.3(9) . . . . ?
C32B C31B C35B C34B 0.0 . . . . ?
Fe1 C31B C35B C34B 60.8(9) . . . . ?
C32B C31B C35B Fe1 -60.8(9) . . . . ?
C33B C34B C35B C31B 0.0 . . . . ?
Fe1 C34B C35B C31B -59.0(9) . . . . ?
C33B C34B C35B Fe1 59.0(9) . . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.111


# start Validation Reply Form
_vrf_PLAT220_ACP136AFMI          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: Due to the disorder of Pb1:Pb1b, 0.72:0.28, and associated Fe(CO)2Cp
groups, the C(16)->C(30) ligand is a composite with large libration due to 
the two ligand orientations for the mentioned disorder overlapping.


;
# end Validation Reply Form
