# 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_CAO75FMI
_database_code_depnum_ccdc_archive 'CCDC 2468055'
loop_
_audit_author_name
_audit_author_address
' James Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2025-06-27 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Fe N O2 Sn'
_chemical_formula_sum            'C37 H45 Fe N O2 Sn'
_chemical_formula_weight         710.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   10.7163(19)
_cell_length_b                   14.799(3)
_cell_length_c                   21.254(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3370.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3460
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_T_max  0.6804
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24969
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         25.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6307
_reflns_number_gt                4477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.993
_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 (2019.1) (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-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+4.4652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1487 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6307
_refine_ls_number_parameters     396
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Sn1 Sn 0.34053(7) 0.38391(5) 0.56998(3) 0.02128(18) Uani 1 1 d . . . . .
H1 H 0.222(8) 0.310(6) 0.557(4) 0.032 Uiso 1 1 d . U . . .
Fe1 Fe 0.55586(14) 0.42203(10) 0.51258(7) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.3024(9) 0.4911(7) 0.6454(5) 0.024(3) Uani 1 1 d . . . . .
N1 N 0.4221(9) 0.2620(7) 0.6350(5) 0.030(2) Uani 1 1 d D . . . .
H1A H 0.489(6) 0.283(7) 0.652(5) 0.045 Uiso 1 1 d D U . . .
H1B H 0.361(7) 0.231(6) 0.651(5) 0.045 Uiso 1 1 d D U . . .
C2 C 0.2379(9) 0.5669(7) 0.6217(5) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.1942(9) 0.6341(7) 0.6624(5) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.152797 0.685325 0.645339 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2099(10) 0.6276(8) 0.7268(4) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.181049 0.673997 0.754019 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2689(10) 0.5513(7) 0.7506(5) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.280089 0.545385 0.794749 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3124(9) 0.4828(7) 0.7105(5) 0.024(3) Uani 1 1 d . . . . .
C7 C 0.2101(8) 0.5767(7) 0.5523(4) 0.014(2) Uani 1 1 d . . . . .
C8 C 0.2726(9) 0.6411(6) 0.5150(5) 0.016(2) Uani 1 1 d . . . . .
C9 C 0.2468(10) 0.6465(7) 0.4507(5) 0.023(3) Uani 1 1 d . . . . .
H9 H 0.289322 0.689547 0.425394 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1609(11) 0.5904(6) 0.4240(5) 0.029(3) Uani 1 1 d . . . . .
H10 H 0.146581 0.592933 0.379963 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0950(10) 0.5304(7) 0.4600(5) 0.022(3) Uani 1 1 d . . . . .
H11 H 0.033758 0.493261 0.440554 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1154(10) 0.5225(7) 0.5239(5) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.3620(10) 0.7091(7) 0.5430(5) 0.025(3) Uani 1 1 d . . . . .
H13 H 0.387874 0.686077 0.585230 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4792(10) 0.7249(7) 0.5050(6) 0.034(3) Uani 1 1 d . . . . .
H14A H 0.513588 0.666690 0.491459 0.051 Uiso 1 1 calc R U . . .
H14B H 0.540749 0.756662 0.530920 0.051 Uiso 1 1 calc R U . . .
H14C H 0.459194 0.761562 0.467936 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2950(10) 0.7996(7) 0.5530(5) 0.031(3) Uani 1 1 d . . . . .
H15A H 0.351681 0.842121 0.573845 0.046 Uiso 1 1 calc R U . . .
H15B H 0.221102 0.790244 0.579317 0.046 Uiso 1 1 calc R U . . .
H15C H 0.269577 0.824364 0.512178 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0275(9) 0.4653(6) 0.5651(6) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.075326 0.443711 0.602573 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0804(10) 0.5243(8) 0.5882(6) 0.038(3) Uani 1 1 d . . . . .
H17A H -0.127095 0.547504 0.551970 0.057 Uiso 1 1 calc R U . . .
H17B H -0.047281 0.575061 0.612648 0.057 Uiso 1 1 calc R U . . .
H17C H -0.136081 0.488172 0.614757 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0222(10) 0.3829(8) 0.5297(5) 0.037(3) Uani 1 1 d . . . . .
H18A H -0.066223 0.343148 0.559164 0.056 Uiso 1 1 calc R U . . .
H18B H 0.047629 0.350088 0.510678 0.056 Uiso 1 1 calc R U . . .
H18C H -0.079840 0.402728 0.496704 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3595(9) 0.3994(7) 0.7427(4) 0.021(2) Uani 1 1 d . . . . .
C20 C 0.2733(10) 0.3311(7) 0.7585(5) 0.023(3) Uani 1 1 d . . . . .
C21 C 0.3176(12) 0.2525(7) 0.7881(5) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.260161 0.206219 0.799132 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4432(12) 0.2407(8) 0.8017(5) 0.033(3) Uani 1 1 d . . . . .
H22 H 0.472097 0.186373 0.820531 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5251(11) 0.3094(8) 0.7872(5) 0.032(3) Uani 1 1 d . . . . .
H23 H 0.610817 0.302141 0.797293 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4871(9) 0.3884(8) 0.7585(4) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.1335(10) 0.3406(8) 0.7460(5) 0.030(3) Uani 1 1 d . . . . .
H25 H 0.121849 0.399418 0.723597 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0842(14) 0.2685(12) 0.7030(7) 0.087(6) Uani 1 1 d . . . . .
H26A H 0.097680 0.209090 0.722155 0.131 Uiso 1 1 calc R U . . .
H26B H 0.128080 0.271473 0.662592 0.131 Uiso 1 1 calc R U . . .
H26C H -0.005278 0.277962 0.696177 0.131 Uiso 1 1 calc R U . . .
C27 C 0.0604(12) 0.3464(10) 0.8047(6) 0.057(4) Uani 1 1 d . . . . .
H27A H -0.027794 0.355987 0.794481 0.086 Uiso 1 1 calc R U . . .
H27B H 0.090965 0.396976 0.830110 0.086 Uiso 1 1 calc R U . . .
H27C H 0.069480 0.289991 0.828426 0.086 Uiso 1 1 calc R U . . .
C28 C 0.5790(10) 0.4667(8) 0.7478(5) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.546998 0.503926 0.711949 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7102(10) 0.4354(9) 0.7311(5) 0.036(3) Uani 1 1 d . . . . .
H29A H 0.763039 0.488056 0.722691 0.055 Uiso 1 1 calc R U . . .
H29B H 0.707008 0.396929 0.693619 0.055 Uiso 1 1 calc R U . . .
H29C H 0.745098 0.400938 0.766370 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5848(11) 0.5272(7) 0.8061(5) 0.032(3) Uani 1 1 d . . . . .
H30A H 0.616022 0.492181 0.841940 0.048 Uiso 1 1 calc R U . . .
H30B H 0.501069 0.550047 0.815735 0.048 Uiso 1 1 calc R U . . .
H30C H 0.640937 0.578211 0.798085 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4787(11) 0.3618(7) 0.4315(6) 0.038(3) Uani 1 1 d . . . . .
H31 H 0.418989 0.314338 0.432067 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6080(13) 0.3507(9) 0.4324(6) 0.050(4) Uani 1 1 d . . . . .
H32 H 0.651648 0.294907 0.434436 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6609(13) 0.4358(11) 0.4300(6) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.747670 0.448582 0.427963 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5646(13) 0.5001(8) 0.4309(6) 0.042(3) Uani 1 1 d . . . . .
H34 H 0.574595 0.563893 0.432349 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4515(10) 0.4535(7) 0.4295(5) 0.031(3) Uani 1 1 d . . . . .
H35 H 0.370643 0.479647 0.427478 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6284(10) 0.3464(7) 0.5606(5) 0.026(3) Uani 1 1 d . . . . .
O36 O 0.6823(8) 0.2941(5) 0.5922(4) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.5750(9) 0.5093(7) 0.5658(6) 0.024(2) Uani 1 1 d . . . . .
O37 O 0.5952(7) 0.5673(5) 0.6014(4) 0.034(2) 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
Sn1 C1 2.292(11) . ?
Sn1 N1 2.434(10) . ?
Sn1 Fe1 2.6704(17) . ?
Sn1 H1 1.70(9) . ?
Fe1 C36 1.702(11) . ?
Fe1 C37 1.730(12) . ?
Fe1 C32 2.080(13) . ?
Fe1 C34 2.087(13) . ?
Fe1 C33 2.095(13) . ?
Fe1 C31 2.110(12) . ?
Fe1 C35 2.142(11) . ?
C1 C6 1.394(14) . ?
C1 C2 1.410(14) . ?
N1 H1A 0.866(14) . ?
N1 H1B 0.868(14) . ?
C2 C3 1.397(13) . ?
C2 C7 1.512(13) . ?
C3 C4 1.383(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(14) . ?
C5 H5 0.9500 . ?
C6 C19 1.497(13) . ?
C7 C8 1.408(12) . ?
C7 C12 1.428(13) . ?
C8 C9 1.397(13) . ?
C8 C13 1.511(13) . ?
C9 C10 1.364(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(14) . ?
C11 H11 0.9500 . ?
C12 C16 1.539(13) . ?
C13 C14 1.511(14) . ?
C13 C15 1.535(14) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(14) . ?
C16 C17 1.530(14) . ?
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 C20 1.411(14) . ?
C19 C24 1.418(13) . ?
C20 C21 1.405(15) . ?
C20 C25 1.528(15) . ?
C21 C22 1.387(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(15) . ?
C23 H23 0.9500 . ?
C24 C28 1.539(15) . ?
C25 C27 1.476(14) . ?
C25 C26 1.500(16) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.522(15) . ?
C28 C30 1.532(15) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.388(14) . ?
C31 C32 1.396(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O36 1.177(12) . ?
C37 O37 1.163(12) . ?

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 Sn1 N1 100.4(4) . . ?
C1 Sn1 Fe1 109.1(3) . . ?
N1 Sn1 Fe1 96.0(2) . . ?
C1 Sn1 H1 115(3) . . ?
N1 Sn1 H1 83(3) . . ?
Fe1 Sn1 H1 135(3) . . ?
C36 Fe1 C37 92.5(5) . . ?
C36 Fe1 C32 92.0(5) . . ?
C37 Fe1 C32 152.0(6) . . ?
C36 Fe1 C34 147.3(5) . . ?
C37 Fe1 C34 97.2(5) . . ?
C32 Fe1 C34 65.7(5) . . ?
C36 Fe1 C33 108.7(5) . . ?
C37 Fe1 C33 114.3(5) . . ?
C32 Fe1 C33 38.6(4) . . ?
C34 Fe1 C33 39.3(5) . . ?
C36 Fe1 C31 113.0(5) . . ?
C37 Fe1 C31 153.7(5) . . ?
C32 Fe1 C31 38.9(4) . . ?
C34 Fe1 C31 64.7(4) . . ?
C33 Fe1 C31 64.3(5) . . ?
C36 Fe1 C35 151.1(5) . . ?
C37 Fe1 C35 116.1(5) . . ?
C32 Fe1 C35 64.9(4) . . ?
C34 Fe1 C35 38.5(4) . . ?
C33 Fe1 C35 64.4(5) . . ?
C31 Fe1 C35 38.1(4) . . ?
C36 Fe1 Sn1 89.0(3) . . ?
C37 Fe1 Sn1 87.8(3) . . ?
C32 Fe1 Sn1 119.9(4) . . ?
C34 Fe1 Sn1 122.4(4) . . ?
C33 Fe1 Sn1 150.2(4) . . ?
C31 Fe1 Sn1 86.9(3) . . ?
C35 Fe1 Sn1 88.4(3) . . ?
C6 C1 C2 117.5(10) . . ?
C6 C1 Sn1 128.3(8) . . ?
C2 C1 Sn1 112.9(7) . . ?
Sn1 N1 H1A 106(8) . . ?
Sn1 N1 H1B 109(8) . . ?
H1A N1 H1B 131(10) . . ?
C3 C2 C1 120.7(9) . . ?
C3 C2 C7 117.9(9) . . ?
C1 C2 C7 121.4(9) . . ?
C4 C3 C2 121.4(10) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.2(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.1(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.9(10) . . ?
C1 C6 C19 123.5(10) . . ?
C5 C6 C19 115.5(9) . . ?
C8 C7 C12 118.7(9) . . ?
C8 C7 C2 121.4(9) . . ?
C12 C7 C2 119.9(9) . . ?
C9 C8 C7 119.7(9) . . ?
C9 C8 C13 118.1(9) . . ?
C7 C8 C13 122.1(9) . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.8(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 121.5(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 118.8(10) . . ?
C11 C12 C16 120.6(10) . . ?
C7 C12 C16 120.2(9) . . ?
C14 C13 C8 114.8(9) . . ?
C14 C13 C15 109.1(9) . . ?
C8 C13 C15 109.8(8) . . ?
C14 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.5(9) . . ?
C18 C16 C12 111.8(9) . . ?
C17 C16 C12 109.4(8) . . ?
C18 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C12 C16 H16 108.4 . . ?
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 . . ?
C20 C19 C24 119.5(10) . . ?
C20 C19 C6 118.6(9) . . ?
C24 C19 C6 121.9(9) . . ?
C21 C20 C19 118.6(10) . . ?
C21 C20 C25 119.1(10) . . ?
C19 C20 C25 122.3(9) . . ?
C22 C21 C20 121.7(11) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 118.6(11) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 122.4(11) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C19 119.2(10) . . ?
C23 C24 C28 121.0(9) . . ?
C19 C24 C28 119.7(10) . . ?
C27 C25 C26 111.7(11) . . ?
C27 C25 C20 112.2(9) . . ?
C26 C25 C20 112.7(10) . . ?
C27 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C20 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.2(10) . . ?
C29 C28 C24 113.3(9) . . ?
C30 C28 C24 110.2(9) . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C24 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
C35 C31 C32 108.9(11) . . ?
C35 C31 Fe1 72.2(7) . . ?
C32 C31 Fe1 69.4(8) . . ?
C35 C31 H31 125.6 . . ?
C32 C31 H31 125.6 . . ?
Fe1 C31 H31 124.4 . . ?
C33 C32 C31 107.4(11) . . ?
C33 C32 Fe1 71.3(8) . . ?
C31 C32 Fe1 71.7(7) . . ?
C33 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
Fe1 C32 H32 122.5 . . ?
C32 C33 C34 108.4(11) . . ?
C32 C33 Fe1 70.1(8) . . ?
C34 C33 Fe1 70.1(8) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
Fe1 C33 H33 125.7 . . ?
C35 C34 C33 107.6(10) . . ?
C35 C34 Fe1 72.9(7) . . ?
C33 C34 Fe1 70.7(7) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe1 C34 H34 121.9 . . ?
C31 C35 C34 107.5(10) . . ?
C31 C35 Fe1 69.7(7) . . ?
C34 C35 Fe1 68.6(7) . . ?
C31 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
Fe1 C35 H35 127.0 . . ?
O36 C36 Fe1 177.5(9) . . ?
O37 C37 Fe1 176.1(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 4.6(15) . . . . ?
Sn1 C1 C2 C3 172.6(8) . . . . ?
C6 C1 C2 C7 -173.4(9) . . . . ?
Sn1 C1 C2 C7 -5.3(12) . . . . ?
C1 C2 C3 C4 -1.6(16) . . . . ?
C7 C2 C3 C4 176.5(9) . . . . ?
C2 C3 C4 C5 -1.0(16) . . . . ?
C3 C4 C5 C6 0.4(16) . . . . ?
C2 C1 C6 C5 -5.2(15) . . . . ?
Sn1 C1 C6 C5 -171.1(8) . . . . ?
C2 C1 C6 C19 169.8(10) . . . . ?
Sn1 C1 C6 C19 3.9(15) . . . . ?
C4 C5 C6 C1 2.8(16) . . . . ?
C4 C5 C6 C19 -172.6(9) . . . . ?
C3 C2 C7 C8 73.2(12) . . . . ?
C1 C2 C7 C8 -108.7(12) . . . . ?
C3 C2 C7 C12 -104.4(11) . . . . ?
C1 C2 C7 C12 73.7(13) . . . . ?
C12 C7 C8 C9 -4.1(14) . . . . ?
C2 C7 C8 C9 178.3(9) . . . . ?
C12 C7 C8 C13 172.1(9) . . . . ?
C2 C7 C8 C13 -5.5(14) . . . . ?
C7 C8 C9 C10 0.5(15) . . . . ?
C13 C8 C9 C10 -175.9(9) . . . . ?
C8 C9 C10 C11 2.6(15) . . . . ?
C9 C10 C11 C12 -1.9(16) . . . . ?
C10 C11 C12 C7 -1.8(15) . . . . ?
C10 C11 C12 C16 170.8(9) . . . . ?
C8 C7 C12 C11 4.7(14) . . . . ?
C2 C7 C12 C11 -177.6(9) . . . . ?
C8 C7 C12 C16 -167.8(9) . . . . ?
C2 C7 C12 C16 9.8(13) . . . . ?
C9 C8 C13 C14 -45.0(13) . . . . ?
C7 C8 C13 C14 138.7(10) . . . . ?
C9 C8 C13 C15 78.4(11) . . . . ?
C7 C8 C13 C15 -97.9(11) . . . . ?
C11 C12 C16 C18 34.2(13) . . . . ?
C7 C12 C16 C18 -153.4(9) . . . . ?
C11 C12 C16 C17 -88.5(12) . . . . ?
C7 C12 C16 C17 83.9(11) . . . . ?
C1 C6 C19 C20 -88.9(13) . . . . ?
C5 C6 C19 C20 86.4(12) . . . . ?
C1 C6 C19 C24 92.4(12) . . . . ?
C5 C6 C19 C24 -92.4(12) . . . . ?
C24 C19 C20 C21 -1.8(15) . . . . ?
C6 C19 C20 C21 179.4(9) . . . . ?
C24 C19 C20 C25 176.8(9) . . . . ?
C6 C19 C20 C25 -2.0(15) . . . . ?
C19 C20 C21 C22 -0.3(17) . . . . ?
C25 C20 C21 C22 -178.9(10) . . . . ?
C20 C21 C22 C23 1.9(17) . . . . ?
C21 C22 C23 C24 -1.5(17) . . . . ?
C22 C23 C24 C19 -0.6(16) . . . . ?
C22 C23 C24 C28 175.1(10) . . . . ?
C20 C19 C24 C23 2.3(15) . . . . ?
C6 C19 C24 C23 -178.9(9) . . . . ?
C20 C19 C24 C28 -173.5(9) . . . . ?
C6 C19 C24 C28 5.2(14) . . . . ?
C21 C20 C25 C27 65.6(14) . . . . ?
C19 C20 C25 C27 -113.0(12) . . . . ?
C21 C20 C25 C26 -61.5(15) . . . . ?
C19 C20 C25 C26 119.9(13) . . . . ?
C23 C24 C28 C29 36.5(14) . . . . ?
C19 C24 C28 C29 -147.8(9) . . . . ?
C23 C24 C28 C30 -86.3(12) . . . . ?
C19 C24 C28 C30 89.5(11) . . . . ?
C35 C31 C32 C33 -1.0(17) . . . . ?
Fe1 C31 C32 C33 -62.7(10) . . . . ?
C35 C31 C32 Fe1 61.7(10) . . . . ?
C31 C32 C33 C34 3.2(16) . . . . ?
Fe1 C32 C33 C34 -59.8(10) . . . . ?
C31 C32 C33 Fe1 63.0(10) . . . . ?
C32 C33 C34 C35 -4.2(16) . . . . ?
Fe1 C33 C34 C35 -64.0(9) . . . . ?
C32 C33 C34 Fe1 59.8(10) . . . . ?
C32 C31 C35 C34 -1.6(16) . . . . ?
Fe1 C31 C35 C34 58.4(9) . . . . ?
C32 C31 C35 Fe1 -60.0(10) . . . . ?
C33 C34 C35 C31 3.5(15) . . . . ?
Fe1 C34 C35 C31 -59.0(9) . . . . ?
C33 C34 C35 Fe1 62.6(9) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.124


_vrf_PLAT411_CAO75FMI            
;
PROBLEM: Short Inter H...H Contact  H1....H32      .       1.74 Ang.
RESPONSE: H1 appears to be in an appropriate hydride position that is being
refined.
;
_vrf_PLAT220_CAO75FMI            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: Atoms undergo libration.
;
