# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mima36
_database_code_depnum_ccdc_archive 'CCDC 1838543'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H66 Fe2 I2'
_chemical_formula_weight         924.43

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.2121(2)
_cell_length_b                   14.6908(2)
_cell_length_c                   19.0206(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.618(2)
_cell_angle_gamma                90
_cell_volume                     4093.74(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36758
_cell_measurement_theta_min      2.2191
_cell_measurement_theta_max      29.2654

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.243
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            105516
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10542
_reflns_number_gt                9077
_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       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0154P)²+3.7943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.005
_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
I1 I 0.66943(2) 0.09209(2) 1.08109(2) 0.02062(4) Uani 1 1 d . . . . .
I2 I 0.65109(2) 0.37035(2) 1.04665(2) 0.01894(4) Uani 1 1 d . . . . .
Fe1 Fe 0.73335(2) 0.22742(2) 1.01214(2) 0.01460(6) Uani 1 1 d . . . . .
Fe2 Fe 0.72473(2) 0.74404(2) 0.13159(2) 0.01166(6) Uani 1 1 d . . . . .
C1 C 0.76868(12) 0.17399(13) 0.90913(10) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.77471(12) 0.27217(13) 0.90289(10) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.84491(12) 0.30183(13) 0.96430(10) 0.0135(4) Uani 1 1 d . . . . .
H3 H 0.863041 0.363448 0.974084 0.016 Uiso 1 1 calc R U . . .
C4 C 0.88401(12) 0.22749(13) 1.00875(10) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.83755(12) 0.14928(13) 0.97424(10) 0.0140(4) Uani 1 1 d . . . . .
H5 H 0.850149 0.088788 0.991690 0.017 Uiso 1 1 calc R U . . .
C6 C 0.70921(13) 0.10050(13) 0.86034(10) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.71198(15) 0.10696(15) 0.78026(11) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.680860 0.162640 0.758371 0.033 Uiso 1 1 calc R U . . .
H7B H 0.681238 0.053914 0.753263 0.033 Uiso 1 1 calc R U . . .
H7C H 0.775615 0.108449 0.778116 0.033 Uiso 1 1 calc R U . . .
C8 C 0.74529(15) 0.00515(14) 0.88738(12) 0.0243(5) Uani 1 1 d . . . . .
H8A H 0.708562 -0.041238 0.855576 0.036 Uiso 1 1 calc R U . . .
H8B H 0.741121 -0.003620 0.937459 0.036 Uiso 1 1 calc R U . . .
H8C H 0.809113 -0.000327 0.886297 0.036 Uiso 1 1 calc R U . . .
C9 C 0.60858(14) 0.10296(15) 0.86299(12) 0.0232(4) Uani 1 1 d . . . . .
H9A H 0.583670 0.164116 0.850163 0.035 Uiso 1 1 calc R U . . .
H9B H 0.605221 0.087595 0.912340 0.035 Uiso 1 1 calc R U . . .
H9C H 0.573040 0.058747 0.828157 0.035 Uiso 1 1 calc R U . . .
C10 C 0.72735(13) 0.34148(13) 0.84400(10) 0.0157(4) Uani 1 1 d . . . . .
C11 C 0.76888(14) 0.33721(15) 0.77839(10) 0.0211(4) Uani 1 1 d . . . . .
H11A H 0.762822 0.275292 0.758494 0.032 Uiso 1 1 calc R U . . .
H11B H 0.833618 0.353792 0.794458 0.032 Uiso 1 1 calc R U . . .
H11C H 0.736572 0.379838 0.740594 0.032 Uiso 1 1 calc R U . . .
C12 C 0.74354(15) 0.43932(14) 0.87386(11) 0.0223(4) Uani 1 1 d . . . . .
H12A H 0.709956 0.482169 0.836792 0.033 Uiso 1 1 calc R U . . .
H12B H 0.808895 0.453307 0.885928 0.033 Uiso 1 1 calc R U . . .
H12C H 0.722072 0.444720 0.917857 0.033 Uiso 1 1 calc R U . . .
C13 C 0.62398(14) 0.32881(15) 0.81676(11) 0.0226(4) Uani 1 1 d . . . . .
H13A H 0.610506 0.270219 0.791516 0.034 Uiso 1 1 calc R U . . .
H13B H 0.597673 0.378138 0.782953 0.034 Uiso 1 1 calc R U . . .
H13C H 0.597493 0.329934 0.858365 0.034 Uiso 1 1 calc R U . . .
C14 C 0.96239(13) 0.23082(14) 1.07844(10) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.92608(15) 0.20903(19) 1.14489(11) 0.0326(6) Uani 1 1 d . . . . .
H15A H 0.977311 0.205634 1.188944 0.049 Uiso 1 1 calc R U . . .
H15B H 0.893936 0.150539 1.137167 0.049 Uiso 1 1 calc R U . . .
H15C H 0.883933 0.257083 1.150758 0.049 Uiso 1 1 calc R U . . .
C16 C 1.03515(15) 0.16030(17) 1.07495(13) 0.0290(5) Uani 1 1 d . . . . .
H16A H 1.061732 0.175568 1.034891 0.044 Uiso 1 1 calc R U . . .
H16B H 1.007144 0.099792 1.066562 0.044 Uiso 1 1 calc R U . . .
H16C H 1.083155 0.160370 1.121168 0.044 Uiso 1 1 calc R U . . .
C17 C 1.00606(18) 0.32456(17) 1.08811(15) 0.0426(7) Uani 1 1 d . . . . .
H17A H 1.028874 0.338728 1.045840 0.064 Uiso 1 1 calc R U . . .
H17B H 1.056892 0.325364 1.132537 0.064 Uiso 1 1 calc R U . . .
H17C H 0.960592 0.370073 1.092185 0.064 Uiso 1 1 calc R U . . .
C18 C 0.84556(12) 0.67806(12) 0.12717(9) 0.0115(3) Uani 1 1 d . . . . .
C19 C 0.85423(12) 0.77625(12) 0.11806(10) 0.0129(4) Uani 1 1 d . . . . .
C20 C 0.78163(12) 0.80101(13) 0.05545(10) 0.0143(4) Uani 1 1 d . . . . .
H20 H 0.769600 0.861315 0.037398 0.017 Uiso 1 1 calc R U . . .
C21 C 0.73016(12) 0.72334(13) 0.02406(10) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.76900(12) 0.64886(13) 0.06940(9) 0.0124(4) Uani 1 1 d . . . . .
H22 H 0.747271 0.588007 0.062438 0.015 Uiso 1 1 calc R U . . .
C23 C 0.90757(13) 0.60607(13) 0.17403(10) 0.0148(4) Uani 1 1 d . . . . .
C24 C 0.85268(14) 0.52126(14) 0.18407(12) 0.0221(4) Uani 1 1 d . . . . .
H24A H 0.806719 0.538485 0.209166 0.033 Uiso 1 1 calc R U . . .
H24B H 0.894063 0.475902 0.213262 0.033 Uiso 1 1 calc R U . . .
H24C H 0.822337 0.495439 0.136182 0.033 Uiso 1 1 calc R U . . .
C25 C 0.96024(14) 0.63651(14) 0.25085(11) 0.0210(4) Uani 1 1 d . . . . .
H25A H 1.001688 0.686322 0.247307 0.031 Uiso 1 1 calc R U . . .
H25B H 0.995625 0.585202 0.276944 0.031 Uiso 1 1 calc R U . . .
H25C H 0.917102 0.657494 0.277453 0.031 Uiso 1 1 calc R U . . .
C26 C 0.97474(14) 0.57631(14) 0.13016(11) 0.0199(4) Uani 1 1 d . . . . .
H26A H 0.940506 0.549784 0.083546 0.030 Uiso 1 1 calc R U . . .
H26B H 1.017197 0.530929 0.158176 0.030 Uiso 1 1 calc R U . . .
H26C H 1.009077 0.629363 0.120933 0.030 Uiso 1 1 calc R U . . .
C27 C 0.92713(13) 0.84652(13) 0.15585(11) 0.0168(4) Uani 1 1 d . . . . .
C28 C 0.93367(15) 0.86451(15) 0.23667(12) 0.0246(5) Uani 1 1 d . . . . .
H28A H 0.879350 0.897780 0.240594 0.037 Uiso 1 1 calc R U . . .
H28B H 0.988289 0.900821 0.258323 0.037 Uiso 1 1 calc R U . . .
H28C H 0.937523 0.806404 0.262630 0.037 Uiso 1 1 calc R U . . .
C29 C 1.02080(13) 0.81623(14) 0.14736(11) 0.0195(4) Uani 1 1 d . . . . .
H29A H 1.064543 0.866339 0.161423 0.029 Uiso 1 1 calc R U . . .
H29B H 1.014813 0.799549 0.096395 0.029 Uiso 1 1 calc R U . . .
H29C H 1.042558 0.763564 0.178854 0.029 Uiso 1 1 calc R U . . .
C30 C 0.90632(15) 0.93896(14) 0.11664(13) 0.0268(5) Uani 1 1 d . . . . .
H30A H 0.845718 0.959853 0.118251 0.040 Uiso 1 1 calc R U . . .
H30B H 0.907697 0.932218 0.065683 0.040 Uiso 1 1 calc R U . . .
H30C H 0.952323 0.983611 0.141033 0.040 Uiso 1 1 calc R U . . .
C31 C 0.65798(13) 0.71892(14) -0.04843(10) 0.0179(4) Uani 1 1 d . . . . .
C32 C 0.59385(14) 0.80176(16) -0.06066(12) 0.0256(5) Uani 1 1 d . . . . .
H32A H 0.554223 0.798024 -0.027781 0.038 Uiso 1 1 calc R U . . .
H32B H 0.556314 0.802327 -0.111386 0.038 Uiso 1 1 calc R U . . .
H32C H 0.630134 0.857728 -0.050602 0.038 Uiso 1 1 calc R U . . .
C33 C 0.60253(14) 0.63095(15) -0.05532(11) 0.0216(4) Uani 1 1 d . . . . .
H33A H 0.643422 0.578532 -0.051320 0.032 Uiso 1 1 calc R U . . .
H33B H 0.556888 0.629625 -0.102804 0.032 Uiso 1 1 calc R U . . .
H33C H 0.571733 0.628341 -0.016258 0.032 Uiso 1 1 calc R U . . .
C34 C 0.71106(15) 0.71913(18) -0.10713(11) 0.0280(5) Uani 1 1 d . . . . .
H34A H 0.745233 0.776186 -0.104202 0.042 Uiso 1 1 calc R U . . .
H34B H 0.668017 0.713663 -0.155610 0.042 Uiso 1 1 calc R U . . .
H34C H 0.753609 0.667671 -0.098829 0.042 Uiso 1 1 calc R U . . .
C35 C 0.62171(13) 0.67179(13) 0.16495(11) 0.0167(4) Uani 1 1 d . . . . .
C36 C 0.69527(14) 0.69278(15) 0.22605(11) 0.0208(4) Uani 1 1 d . . . . .
H36 H 0.722566 0.645638 0.258886 0.025 Uiso 1 1 calc R U . . .
C37 C 0.72885(15) 0.78225(15) 0.23915(11) 0.0232(5) Uani 1 1 d . . . . .
H37 H 0.777871 0.795275 0.280815 0.028 Uiso 1 1 calc R U . . .
C38 C 0.68957(14) 0.85230(15) 0.19036(12) 0.0228(4) Uani 1 1 d . . . . .
H38 H 0.712473 0.912628 0.198779 0.027 Uiso 1 1 calc R U . . .
C39 C 0.61671(13) 0.83310(14) 0.12937(11) 0.0199(4) Uani 1 1 d . . . . .
H39 H 0.590123 0.880356 0.096393 0.024 Uiso 1 1 calc R U . . .
C40 C 0.58290(13) 0.74346(13) 0.11702(11) 0.0166(4) Uani 1 1 d . . . . .
H40 H 0.533146 0.731014 0.075746 0.020 Uiso 1 1 calc R U . . .
C41 C 0.58656(15) 0.57622(14) 0.15080(12) 0.0233(4) Uani 1 1 d . . . . .
H41A H 0.549865 0.561082 0.184357 0.035 Uiso 1 1 calc R U . . .
H41B H 0.638146 0.533982 0.158453 0.035 Uiso 1 1 calc R U . . .
H41C H 0.548723 0.571171 0.100341 0.035 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
I1 Fe1 2.7027(3) . ?
I2 Fe1 2.6168(3) . ?
Fe1 C5 2.2283(18) . ?
Fe1 C1 2.3045(18) . ?
Fe1 C4 2.3100(18) . ?
Fe1 C3 2.3946(18) . ?
Fe1 C2 2.4188(18) . ?
Fe2 C20 2.0548(18) . ?
Fe2 C22 2.0584(18) . ?
Fe2 C21 2.0913(17) . ?
Fe2 C39 2.0919(19) . ?
Fe2 C38 2.094(2) . ?
Fe2 C18 2.0996(17) . ?
Fe2 C40 2.1000(19) . ?
Fe2 C36 2.1046(19) . ?
Fe2 C37 2.1061(19) . ?
Fe2 C19 2.1081(18) . ?
Fe2 C35 2.1262(19) . ?
C1 C5 1.437(3) . ?
C1 C2 1.452(3) . ?
C1 C6 1.547(3) . ?
C2 C3 1.422(3) . ?
C2 C10 1.541(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.415(3) . ?
C4 C14 1.526(3) . ?
C6 C7 1.538(3) . ?
C6 C8 1.541(3) . ?
C6 C9 1.546(3) . ?
C10 C13 1.529(3) . ?
C10 C12 1.541(3) . ?
C10 C11 1.544(3) . ?
C14 C17 1.518(3) . ?
C14 C16 1.530(3) . ?
C14 C15 1.543(3) . ?
C18 C22 1.435(3) . ?
C18 C19 1.463(3) . ?
C18 C23 1.533(2) . ?
C19 C20 1.436(3) . ?
C19 C27 1.544(3) . ?
C20 C21 1.421(3) . ?
C21 C22 1.420(3) . ?
C21 C31 1.515(3) . ?
C23 C25 1.532(3) . ?
C23 C24 1.540(3) . ?
C23 C26 1.546(3) . ?
C27 C28 1.536(3) . ?
C27 C30 1.541(3) . ?
C27 C29 1.542(3) . ?
C31 C33 1.530(3) . ?
C31 C32 1.538(3) . ?
C31 C34 1.544(3) . ?
C35 C36 1.413(3) . ?
C35 C40 1.414(3) . ?
C35 C41 1.501(3) . ?
C36 C37 1.408(3) . ?
C37 C38 1.407(3) . ?
C38 C39 1.401(3) . ?
C39 C40 1.410(3) . ?

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
C5 Fe1 C1 36.91(6) . . ?
C5 Fe1 C4 36.26(7) . . ?
C1 Fe1 C4 61.07(6) . . ?
C5 Fe1 C3 58.24(7) . . ?
C1 Fe1 C3 58.74(6) . . ?
C4 Fe1 C3 34.84(6) . . ?
C5 Fe1 C2 59.32(6) . . ?
C1 Fe1 C2 35.71(6) . . ?
C4 Fe1 C2 59.10(6) . . ?
C3 Fe1 C2 34.37(6) . . ?
C5 Fe1 I2 157.57(5) . . ?
C1 Fe1 I2 136.33(5) . . ?
C4 Fe1 I2 123.48(5) . . ?
C3 Fe1 I2 99.48(5) . . ?
C2 Fe1 I2 104.48(4) . . ?
C5 Fe1 I1 99.10(5) . . ?
C1 Fe1 I1 111.02(5) . . ?
C4 Fe1 I1 120.21(5) . . ?
C3 Fe1 I1 154.76(5) . . ?
C2 Fe1 I1 145.85(5) . . ?
I2 Fe1 I1 102.104(10) . . ?
C20 Fe2 C22 66.83(7) . . ?
C20 Fe2 C21 40.08(7) . . ?
C22 Fe2 C21 40.00(7) . . ?
C20 Fe2 C39 102.05(8) . . ?
C22 Fe2 C39 142.19(8) . . ?
C21 Fe2 C39 107.99(8) . . ?
C20 Fe2 C38 106.47(8) . . ?
C22 Fe2 C38 173.02(8) . . ?
C21 Fe2 C38 135.68(8) . . ?
C39 Fe2 C38 39.09(8) . . ?
C20 Fe2 C18 67.68(7) . . ?
C22 Fe2 C18 40.36(7) . . ?
C21 Fe2 C18 68.17(7) . . ?
C39 Fe2 C18 168.31(8) . . ?
C38 Fe2 C18 136.38(8) . . ?
C20 Fe2 C40 121.43(7) . . ?
C22 Fe2 C40 113.88(8) . . ?
C21 Fe2 C40 100.37(7) . . ?
C39 Fe2 C40 39.32(8) . . ?
C38 Fe2 C40 70.89(8) . . ?
C18 Fe2 C40 150.72(7) . . ?
C20 Fe2 C36 166.99(8) . . ?
C22 Fe2 C36 115.17(8) . . ?
C21 Fe2 C36 148.92(8) . . ?
C39 Fe2 C36 83.94(8) . . ?
C38 Fe2 C36 70.88(8) . . ?
C18 Fe2 C36 105.01(7) . . ?
C40 Fe2 C36 70.36(8) . . ?
C20 Fe2 C37 131.92(8) . . ?
C22 Fe2 C37 144.15(8) . . ?
C21 Fe2 C37 171.94(8) . . ?
C39 Fe2 C37 70.77(8) . . ?
C38 Fe2 C37 39.13(9) . . ?
C18 Fe2 C37 111.38(8) . . ?
C40 Fe2 C37 83.69(8) . . ?
C36 Fe2 C37 39.07(8) . . ?
C20 Fe2 C19 40.33(7) . . ?
C22 Fe2 C19 67.74(7) . . ?
C21 Fe2 C19 68.22(7) . . ?
C39 Fe2 C19 127.73(8) . . ?
C38 Fe2 C19 106.02(8) . . ?
C18 Fe2 C19 40.69(7) . . ?
C40 Fe2 C19 160.99(7) . . ?
C36 Fe2 C19 127.25(8) . . ?
C37 Fe2 C19 105.92(8) . . ?
C20 Fe2 C35 153.88(8) . . ?
C22 Fe2 C35 102.35(7) . . ?
C21 Fe2 C35 116.46(7) . . ?
C39 Fe2 C35 71.35(8) . . ?
C38 Fe2 C35 84.56(8) . . ?
C18 Fe2 C35 120.33(7) . . ?
C40 Fe2 C35 39.08(7) . . ?
C36 Fe2 C35 39.03(8) . . ?
C37 Fe2 C35 71.02(8) . . ?
C19 Fe2 C35 159.49(7) . . ?
C5 C1 C2 105.90(16) . . ?
C5 C1 C6 120.91(17) . . ?
C2 C1 C6 133.14(17) . . ?
C5 C1 Fe1 68.66(10) . . ?
C2 C1 Fe1 76.44(10) . . ?
C6 C1 Fe1 121.01(12) . . ?
C3 C2 C1 106.69(16) . . ?
C3 C2 C10 119.68(16) . . ?
C1 C2 C10 133.48(17) . . ?
C3 C2 Fe1 71.88(10) . . ?
C1 C2 Fe1 67.85(10) . . ?
C10 C2 Fe1 128.68(12) . . ?
C4 C3 C2 110.93(17) . . ?
C4 C3 Fe1 69.30(10) . . ?
C2 C3 Fe1 73.75(10) . . ?
C3 C4 C5 105.86(16) . . ?
C3 C4 C14 126.89(17) . . ?
C5 C4 C14 127.22(17) . . ?
C3 C4 Fe1 75.86(11) . . ?
C5 C4 Fe1 68.72(10) . . ?
C14 C4 Fe1 121.65(12) . . ?
C4 C5 C1 110.62(17) . . ?
C4 C5 Fe1 75.01(11) . . ?
C1 C5 Fe1 74.43(10) . . ?
C7 C6 C8 106.52(16) . . ?
C7 C6 C9 108.81(16) . . ?
C8 C6 C9 106.10(17) . . ?
C7 C6 C1 112.55(16) . . ?
C8 C6 C1 109.63(16) . . ?
C9 C6 C1 112.86(16) . . ?
C13 C10 C12 106.64(16) . . ?
C13 C10 C2 113.75(16) . . ?
C12 C10 C2 110.57(15) . . ?
C13 C10 C11 109.18(16) . . ?
C12 C10 C11 106.03(16) . . ?
C2 C10 C11 110.33(15) . . ?
C17 C14 C4 110.38(17) . . ?
C17 C14 C16 108.74(19) . . ?
C4 C14 C16 110.22(16) . . ?
C17 C14 C15 109.3(2) . . ?
C4 C14 C15 109.66(16) . . ?
C16 C14 C15 108.52(18) . . ?
C22 C18 C19 106.54(15) . . ?
C22 C18 C23 118.98(16) . . ?
C19 C18 C23 133.47(16) . . ?
C22 C18 Fe2 68.28(10) . . ?
C19 C18 Fe2 69.96(10) . . ?
C23 C18 Fe2 134.71(12) . . ?
C20 C19 C18 105.91(16) . . ?
C20 C19 C27 120.83(16) . . ?
C18 C19 C27 132.89(16) . . ?
C20 C19 Fe2 67.84(10) . . ?
C18 C19 Fe2 69.34(10) . . ?
C27 C19 Fe2 132.16(13) . . ?
C21 C20 C19 111.03(16) . . ?
C21 C20 Fe2 71.34(10) . . ?
C19 C20 Fe2 71.83(10) . . ?
C22 C21 C20 105.75(16) . . ?
C22 C21 C31 126.93(17) . . ?
C20 C21 C31 126.80(17) . . ?
C22 C21 Fe2 68.75(10) . . ?
C20 C21 Fe2 68.58(10) . . ?
C31 C21 Fe2 133.35(13) . . ?
C21 C22 C18 110.73(16) . . ?
C21 C22 Fe2 71.25(10) . . ?
C18 C22 Fe2 71.37(10) . . ?
C25 C23 C18 115.79(16) . . ?
C25 C23 C24 106.24(16) . . ?
C18 C23 C24 111.15(15) . . ?
C25 C23 C26 110.21(16) . . ?
C18 C23 C26 105.89(15) . . ?
C24 C23 C26 107.30(16) . . ?
C28 C27 C30 106.39(17) . . ?
C28 C27 C29 109.98(16) . . ?
C30 C27 C29 106.19(16) . . ?
C28 C27 C19 115.19(16) . . ?
C30 C27 C19 109.62(16) . . ?
C29 C27 C19 109.06(15) . . ?
C21 C31 C33 111.22(16) . . ?
C21 C31 C32 112.24(17) . . ?
C33 C31 C32 110.05(17) . . ?
C21 C31 C34 105.43(16) . . ?
C33 C31 C34 108.87(17) . . ?
C32 C31 C34 108.85(17) . . ?
C36 C35 C40 117.93(18) . . ?
C36 C35 C41 121.10(18) . . ?
C40 C35 C41 120.96(18) . . ?
C36 C35 Fe2 69.66(11) . . ?
C40 C35 Fe2 69.46(11) . . ?
C41 C35 Fe2 132.01(14) . . ?
C37 C36 C35 121.23(19) . . ?
C37 C36 Fe2 70.52(11) . . ?
C35 C36 Fe2 71.31(11) . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 Fe2 69.99(11) . . ?
C36 C37 Fe2 70.41(11) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 Fe2 70.36(11) . . ?
C37 C38 Fe2 70.89(12) . . ?
C38 C39 C40 119.86(19) . . ?
C38 C39 Fe2 70.55(11) . . ?
C40 C39 Fe2 70.65(11) . . ?
C39 C40 C35 121.18(19) . . ?
C39 C40 Fe2 70.03(11) . . ?
C35 C40 Fe2 71.46(11) . . ?

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
C5 C1 C2 C3 -0.94(19) . . . . ?
C6 C1 C2 C3 -178.18(18) . . . . ?
Fe1 C1 C2 C3 61.81(12) . . . . ?
C5 C1 C2 C10 174.30(18) . . . . ?
C6 C1 C2 C10 -2.9(3) . . . . ?
Fe1 C1 C2 C10 -123.0(2) . . . . ?
C5 C1 C2 Fe1 -62.75(12) . . . . ?
C6 C1 C2 Fe1 120.0(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C10 C2 C3 C4 -175.60(16) . . . . ?
Fe1 C2 C3 C4 59.62(13) . . . . ?
C1 C2 C3 Fe1 -59.19(12) . . . . ?
C10 C2 C3 Fe1 124.78(16) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
Fe1 C3 C4 C5 62.57(12) . . . . ?
C2 C3 C4 C14 178.53(17) . . . . ?
Fe1 C3 C4 C14 -119.17(19) . . . . ?
C2 C3 C4 Fe1 -62.30(13) . . . . ?
C3 C4 C5 C1 -0.9(2) . . . . ?
C14 C4 C5 C1 -179.14(17) . . . . ?
Fe1 C4 C5 C1 66.57(13) . . . . ?
C3 C4 C5 Fe1 -67.47(13) . . . . ?
C14 C4 C5 Fe1 114.29(18) . . . . ?
C2 C1 C5 C4 1.2(2) . . . . ?
C6 C1 C5 C4 178.81(16) . . . . ?
Fe1 C1 C5 C4 -66.94(13) . . . . ?
C2 C1 C5 Fe1 68.10(12) . . . . ?
C6 C1 C5 Fe1 -114.25(16) . . . . ?
C5 C1 C6 C7 -125.85(19) . . . . ?
C2 C1 C6 C7 51.0(3) . . . . ?
Fe1 C1 C6 C7 151.90(14) . . . . ?
C5 C1 C6 C8 -7.5(2) . . . . ?
C2 C1 C6 C8 169.40(19) . . . . ?
Fe1 C1 C6 C8 -89.75(17) . . . . ?
C5 C1 C6 C9 110.5(2) . . . . ?
C2 C1 C6 C9 -72.6(3) . . . . ?
Fe1 C1 C6 C9 28.3(2) . . . . ?
C3 C2 C10 C13 -138.16(18) . . . . ?
C1 C2 C10 C13 47.1(3) . . . . ?
Fe1 C2 C10 C13 -48.3(2) . . . . ?
C3 C2 C10 C12 -18.2(2) . . . . ?
C1 C2 C10 C12 167.03(19) . . . . ?
Fe1 C2 C10 C12 71.7(2) . . . . ?
C3 C2 C10 C11 98.8(2) . . . . ?
C1 C2 C10 C11 -76.0(3) . . . . ?
Fe1 C2 C10 C11 -171.37(13) . . . . ?
C3 C4 C14 C17 -10.0(3) . . . . ?
C5 C4 C14 C17 167.9(2) . . . . ?
Fe1 C4 C14 C17 -105.95(19) . . . . ?
C3 C4 C14 C16 -130.1(2) . . . . ?
C5 C4 C14 C16 47.8(3) . . . . ?
Fe1 C4 C14 C16 133.91(15) . . . . ?
C3 C4 C14 C15 110.5(2) . . . . ?
C5 C4 C14 C15 -71.6(3) . . . . ?
Fe1 C4 C14 C15 14.5(2) . . . . ?
C22 C18 C19 C20 0.50(19) . . . . ?
C23 C18 C19 C20 168.46(18) . . . . ?
Fe2 C18 C19 C20 -58.22(12) . . . . ?
C22 C18 C19 C27 -172.32(18) . . . . ?
C23 C18 C19 C27 -4.4(3) . . . . ?
Fe2 C18 C19 C27 129.0(2) . . . . ?
C22 C18 C19 Fe2 58.72(12) . . . . ?
C23 C18 C19 Fe2 -133.3(2) . . . . ?
C18 C19 C20 C21 -1.7(2) . . . . ?
C27 C19 C20 C21 172.20(16) . . . . ?
Fe2 C19 C20 C21 -60.87(13) . . . . ?
C18 C19 C20 Fe2 59.19(12) . . . . ?
C27 C19 C20 Fe2 -126.93(16) . . . . ?
C19 C20 C21 C22 2.2(2) . . . . ?
Fe2 C20 C21 C22 -58.99(12) . . . . ?
C19 C20 C21 C31 -169.98(17) . . . . ?
Fe2 C20 C21 C31 128.86(18) . . . . ?
C19 C20 C21 Fe2 61.16(13) . . . . ?
C20 C21 C22 C18 -1.8(2) . . . . ?
C31 C21 C22 C18 170.31(17) . . . . ?
Fe2 C21 C22 C18 -60.71(12) . . . . ?
C20 C21 C22 Fe2 58.88(12) . . . . ?
C31 C21 C22 Fe2 -128.99(18) . . . . ?
C19 C18 C22 C21 0.8(2) . . . . ?
C23 C18 C22 C21 -169.20(15) . . . . ?
Fe2 C18 C22 C21 60.63(12) . . . . ?
C19 C18 C22 Fe2 -59.80(12) . . . . ?
C23 C18 C22 Fe2 130.16(15) . . . . ?
C22 C18 C23 C25 -155.24(17) . . . . ?
C19 C18 C23 C25 38.0(3) . . . . ?
Fe2 C18 C23 C25 -67.9(2) . . . . ?
C22 C18 C23 C24 -33.9(2) . . . . ?
C19 C18 C23 C24 159.32(19) . . . . ?
Fe2 C18 C23 C24 53.4(2) . . . . ?
C22 C18 C23 C26 82.32(19) . . . . ?
C19 C18 C23 C26 -84.5(2) . . . . ?
Fe2 C18 C23 C26 169.62(15) . . . . ?
C20 C19 C27 C28 120.66(19) . . . . ?
C18 C19 C27 C28 -67.4(3) . . . . ?
Fe2 C19 C27 C28 33.7(3) . . . . ?
C20 C19 C27 C30 0.7(2) . . . . ?
C18 C19 C27 C30 172.69(19) . . . . ?
Fe2 C19 C27 C30 -86.3(2) . . . . ?
C20 C19 C27 C29 -115.14(19) . . . . ?
C18 C19 C27 C29 56.8(3) . . . . ?
Fe2 C19 C27 C29 157.85(14) . . . . ?
C22 C21 C31 C33 22.8(3) . . . . ?
C20 C21 C31 C33 -166.66(18) . . . . ?
Fe2 C21 C31 C33 -72.1(2) . . . . ?
C22 C21 C31 C32 146.60(18) . . . . ?
C20 C21 C31 C32 -42.9(3) . . . . ?
Fe2 C21 C31 C32 51.7(2) . . . . ?
C22 C21 C31 C34 -95.0(2) . . . . ?
C20 C21 C31 C34 75.5(2) . . . . ?
Fe2 C21 C31 C34 170.02(16) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C41 C35 C36 C37 179.50(18) . . . . ?
Fe2 C35 C36 C37 51.92(16) . . . . ?
C40 C35 C36 Fe2 -51.67(15) . . . . ?
C41 C35 C36 Fe2 127.58(17) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
Fe2 C36 C37 C38 51.52(17) . . . . ?
C35 C36 C37 Fe2 -52.27(16) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
Fe2 C37 C38 C39 52.34(16) . . . . ?
C36 C37 C38 Fe2 -51.71(17) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
Fe2 C38 C39 C40 52.56(16) . . . . ?
C37 C38 C39 Fe2 -52.59(17) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
Fe2 C39 C40 C35 52.03(16) . . . . ?
C38 C39 C40 Fe2 -52.52(16) . . . . ?
C36 C35 C40 C39 0.4(3) . . . . ?
C41 C35 C40 C39 -178.88(17) . . . . ?
Fe2 C35 C40 C39 -51.39(16) . . . . ?
C36 C35 C40 Fe2 51.77(15) . . . . ?
C41 C35 C40 Fe2 -127.49(17) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_mwal49
_database_code_depnum_ccdc_archive 'CCDC 1838545'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H51 Fe Si2'
_chemical_formula_weight         463.68

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.5073(6)
_cell_length_b                   16.8530(6)
_cell_length_c                   19.1250(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5642.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11040
_cell_measurement_theta_min      2.1254
_cell_measurement_theta_max      29.2219

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            155957
_diffrn_reflns_av_unetI/netI     0.07149
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7464
_reflns_number_gt                5236
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0338P)²+3.1769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         7464
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.50746(2) 0.27175(2) 0.33331(2) 0.01157(8) Uani 1 1 d . . . . .
Si1 Si 0.38461(4) 0.41727(4) 0.38285(3) 0.02492(16) Uani 1 1 d . . . . .
Si2 Si 0.39241(3) 0.13010(3) 0.39295(3) 0.01485(13) Uani 1 1 d . . . . .
C1 C 0.63275(11) 0.30870(11) 0.32488(10) 0.0118(4) Uani 1 1 d . . . . .
C2 C 0.62593(10) 0.22304(11) 0.31792(9) 0.0111(4) Uani 1 1 d . . . . .
C3 C 0.58217(11) 0.20857(12) 0.25581(10) 0.0129(4) Uani 1 1 d . . . . .
H3 H 0.5710(12) 0.1571(13) 0.2398(11) 0.018(6) Uiso 1 1 d . . . . .
C4 C 0.56108(11) 0.28022(12) 0.22454(10) 0.0131(4) Uani 1 1 d . . . . .
C5 C 0.59061(11) 0.34119(12) 0.26831(10) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.5855(11) 0.3957(12) 0.2603(10) 0.009(5) Uiso 1 1 d . . . . .
C6 C 0.67555(11) 0.36239(12) 0.37690(10) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.76159(12) 0.34499(13) 0.37714(12) 0.0218(5) Uani 1 1 d . . . . .
H7A H 0.770456 0.291171 0.394759 0.033 Uiso 1 1 calc R U . . .
H7B H 0.787681 0.383321 0.407380 0.033 Uiso 1 1 calc R U . . .
H7C H 0.781576 0.349376 0.329432 0.033 Uiso 1 1 calc R U . . .
C8 C 0.66799(13) 0.44985(12) 0.35498(11) 0.0206(5) Uani 1 1 d . . . . .
H8A H 0.694273 0.483551 0.389111 0.031 Uiso 1 1 calc R U . . .
H8B H 0.613833 0.464423 0.353118 0.031 Uiso 1 1 calc R U . . .
H8C H 0.691030 0.457308 0.308747 0.031 Uiso 1 1 calc R U . . .
C9 C 0.64219(13) 0.35647(13) 0.45134(10) 0.0209(5) Uani 1 1 d . . . . .
H9A H 0.645258 0.301417 0.467599 0.031 Uiso 1 1 calc R U . . .
H9B H 0.588675 0.373517 0.450798 0.031 Uiso 1 1 calc R U . . .
H9C H 0.671431 0.390718 0.482942 0.031 Uiso 1 1 calc R U . . .
C10 C 0.66954(11) 0.15306(12) 0.35117(10) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.68528(12) 0.15876(13) 0.43022(11) 0.0210(5) Uani 1 1 d . . . . .
H11A H 0.716565 0.205747 0.439765 0.031 Uiso 1 1 calc R U . . .
H11B H 0.712547 0.111122 0.445736 0.031 Uiso 1 1 calc R U . . .
H11C H 0.636748 0.163034 0.455474 0.031 Uiso 1 1 calc R U . . .
C12 C 0.62670(12) 0.07415(12) 0.34018(11) 0.0197(5) Uani 1 1 d . . . . .
H12A H 0.576319 0.077234 0.362349 0.030 Uiso 1 1 calc R U . . .
H12B H 0.656013 0.030741 0.361212 0.030 Uiso 1 1 calc R U . . .
H12C H 0.620523 0.064307 0.289997 0.030 Uiso 1 1 calc R U . . .
C13 C 0.74592(12) 0.14740(13) 0.31112(12) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.735823 0.135197 0.261884 0.034 Uiso 1 1 calc R U . . .
H13B H 0.777388 0.105294 0.331596 0.034 Uiso 1 1 calc R U . . .
H13C H 0.773040 0.198133 0.314472 0.034 Uiso 1 1 calc R U . . .
C14 C 0.52246(12) 0.28960(12) 0.15378(10) 0.0160(4) Uani 1 1 d . . . . .
C15 C 0.45094(12) 0.23757(13) 0.14848(11) 0.0210(5) Uani 1 1 d . . . . .
H15A H 0.465078 0.181840 0.155313 0.032 Uiso 1 1 calc R U . . .
H15B H 0.427776 0.244141 0.102191 0.032 Uiso 1 1 calc R U . . .
H15C H 0.414225 0.253439 0.184537 0.032 Uiso 1 1 calc R U . . .
C16 C 0.58038(13) 0.26243(14) 0.09823(11) 0.0260(5) Uani 1 1 d . . . . .
H16A H 0.626064 0.295916 0.100693 0.039 Uiso 1 1 calc R U . . .
H16B H 0.557398 0.267023 0.051678 0.039 Uiso 1 1 calc R U . . .
H16C H 0.594564 0.207054 0.106921 0.039 Uiso 1 1 calc R U . . .
C17 C 0.50185(14) 0.37638(13) 0.13894(11) 0.0256(5) Uani 1 1 d . . . . .
H17A H 0.464761 0.394839 0.173697 0.038 Uiso 1 1 calc R U . . .
H17B H 0.479585 0.380665 0.092078 0.038 Uiso 1 1 calc R U . . .
H17C H 0.548032 0.409106 0.141554 0.038 Uiso 1 1 calc R U . . .
C18 C 0.41382(12) 0.33811(13) 0.32099(11) 0.0202(5) Uani 1 1 d . . . . .
H18A H 0.418333 0.363570 0.274527 0.024 Uiso 1 1 calc R U . . .
H18B H 0.370289 0.300775 0.317917 0.024 Uiso 1 1 calc R U . . .
C19 C 0.47042(12) 0.20231(12) 0.41115(10) 0.0151(4) Uani 1 1 d . . . . .
H19A H 0.514797 0.172025 0.428950 0.018 Uiso 1 1 calc R U . . .
H19B H 0.453044 0.237322 0.449557 0.018 Uiso 1 1 calc R U . . .
C20 C 0.44635(15) 0.50701(14) 0.37315(15) 0.0392(7) Uani 1 1 d . . . . .
H20A H 0.495145 0.498040 0.396984 0.059 Uiso 1 1 calc R U . . .
H20B H 0.420635 0.552942 0.393970 0.059 Uiso 1 1 calc R U . . .
H20C H 0.455654 0.517120 0.323416 0.059 Uiso 1 1 calc R U . . .
C21 C 0.28420(15) 0.44697(17) 0.36029(18) 0.0527(8) Uani 1 1 d . . . . .
H21A H 0.282325 0.465285 0.311685 0.079 Uiso 1 1 calc R U . . .
H21B H 0.267693 0.489884 0.391389 0.079 Uiso 1 1 calc R U . . .
H21C H 0.250199 0.401240 0.366017 0.079 Uiso 1 1 calc R U . . .
C22 C 0.38696(16) 0.38750(15) 0.47689(13) 0.0368(6) Uani 1 1 d . . . . .
H22A H 0.353868 0.341292 0.483962 0.055 Uiso 1 1 calc R U . . .
H22B H 0.368815 0.431619 0.505852 0.055 Uiso 1 1 calc R U . . .
H22C H 0.439419 0.373980 0.490206 0.055 Uiso 1 1 calc R U . . .
C23 C 0.29550(12) 0.17775(14) 0.39934(12) 0.0261(5) Uani 1 1 d . . . . .
H23A H 0.290718 0.204864 0.444459 0.039 Uiso 1 1 calc R U . . .
H23B H 0.255894 0.136897 0.395484 0.039 Uiso 1 1 calc R U . . .
H23C H 0.289409 0.216327 0.361402 0.039 Uiso 1 1 calc R U . . .
C24 C 0.39634(13) 0.04918(13) 0.46016(11) 0.0231(5) Uani 1 1 d . . . . .
H24A H 0.447143 0.024760 0.459763 0.035 Uiso 1 1 calc R U . . .
H24B H 0.357744 0.008899 0.449315 0.035 Uiso 1 1 calc R U . . .
H24C H 0.386193 0.071580 0.506524 0.035 Uiso 1 1 calc R U . . .
C25 C 0.40211(12) 0.08277(13) 0.30480(11) 0.0205(5) Uani 1 1 d . . . . .
H25A H 0.397030 0.123385 0.268427 0.031 Uiso 1 1 calc R U . . .
H25B H 0.362057 0.042721 0.298831 0.031 Uiso 1 1 calc R U . . .
H25C H 0.452330 0.057439 0.301021 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 C18 1.998(2) . ?
Fe C19 2.0016(19) . ?
Fe C5 2.244(2) . ?
Fe C3 2.2454(19) . ?
Fe C2 2.2499(18) . ?
Fe C1 2.2858(19) . ?
Fe C4 2.2867(19) . ?
Si1 C18 1.855(2) . ?
Si1 C22 1.868(3) . ?
Si1 C20 1.868(3) . ?
Si1 C21 1.878(3) . ?
Si2 C19 1.862(2) . ?
Si2 C25 1.873(2) . ?
Si2 C24 1.875(2) . ?
Si2 C23 1.881(2) . ?
C1 C5 1.419(3) . ?
C1 C2 1.455(3) . ?
C1 C6 1.540(3) . ?
C2 C3 1.434(3) . ?
C2 C10 1.542(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.423(3) . ?
C4 C14 1.521(3) . ?
C6 C7 1.535(3) . ?
C6 C8 1.538(3) . ?
C6 C9 1.542(3) . ?
C10 C11 1.540(3) . ?
C10 C12 1.541(3) . ?
C10 C13 1.544(3) . ?
C14 C15 1.532(3) . ?
C14 C17 1.533(3) . ?
C14 C16 1.538(3) . ?

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
C18 Fe C19 98.57(9) . . ?
C18 Fe C5 100.09(8) . . ?
C19 Fe C5 158.01(8) . . ?
C18 Fe C3 131.71(8) . . ?
C19 Fe C3 113.73(8) . . ?
C5 Fe C3 60.24(7) . . ?
C18 Fe C2 160.90(8) . . ?
C19 Fe C2 100.52(7) . . ?
C5 Fe C2 61.29(7) . . ?
C3 Fe C2 37.22(7) . . ?
C18 Fe C1 128.79(8) . . ?
C19 Fe C1 121.51(8) . . ?
C5 Fe C1 36.51(7) . . ?
C3 Fe C1 61.55(7) . . ?
C2 Fe C1 37.40(7) . . ?
C18 Fe C4 101.22(8) . . ?
C19 Fe C4 147.79(8) . . ?
C5 Fe C4 36.59(7) . . ?
C3 Fe C4 35.90(7) . . ?
C2 Fe C4 61.66(7) . . ?
C1 Fe C4 61.64(7) . . ?
C18 Si1 C22 114.51(10) . . ?
C18 Si1 C20 111.06(11) . . ?
C22 Si1 C20 107.48(13) . . ?
C18 Si1 C21 107.65(12) . . ?
C22 Si1 C21 108.27(14) . . ?
C20 Si1 C21 107.64(13) . . ?
C19 Si2 C25 112.34(9) . . ?
C19 Si2 C24 108.68(9) . . ?
C25 Si2 C24 107.70(10) . . ?
C19 Si2 C23 111.73(10) . . ?
C25 Si2 C23 108.79(10) . . ?
C24 Si2 C23 107.40(10) . . ?
C5 C1 C2 105.69(16) . . ?
C5 C1 C6 121.26(17) . . ?
C2 C1 C6 133.03(17) . . ?
C5 C1 Fe 70.13(11) . . ?
C2 C1 Fe 69.96(10) . . ?
C6 C1 Fe 125.56(13) . . ?
C3 C2 C1 106.77(16) . . ?
C3 C2 C10 118.41(17) . . ?
C1 C2 C10 132.89(17) . . ?
C3 C2 Fe 71.22(11) . . ?
C1 C2 Fe 72.64(10) . . ?
C10 C2 Fe 132.96(13) . . ?
C4 C3 C2 110.40(17) . . ?
C4 C3 Fe 73.66(11) . . ?
C2 C3 Fe 71.56(11) . . ?
C3 C4 C5 106.04(17) . . ?
C3 C4 C14 126.03(18) . . ?
C5 C4 C14 127.59(17) . . ?
C3 C4 Fe 70.44(11) . . ?
C5 C4 Fe 70.06(11) . . ?
C14 C4 Fe 129.31(13) . . ?
C1 C5 C4 111.03(17) . . ?
C1 C5 Fe 73.36(11) . . ?
C4 C5 Fe 73.35(11) . . ?
C7 C6 C8 105.57(17) . . ?
C7 C6 C1 111.56(17) . . ?
C8 C6 C1 110.19(16) . . ?
C7 C6 C9 110.90(17) . . ?
C8 C6 C9 106.32(17) . . ?
C1 C6 C9 111.98(16) . . ?
C11 C10 C12 105.95(16) . . ?
C11 C10 C2 116.47(16) . . ?
C12 C10 C2 111.27(16) . . ?
C11 C10 C13 109.63(17) . . ?
C12 C10 C13 107.50(17) . . ?
C2 C10 C13 105.75(15) . . ?
C4 C14 C15 111.26(16) . . ?
C4 C14 C17 111.63(16) . . ?
C15 C14 C17 109.96(18) . . ?
C4 C14 C16 106.90(16) . . ?
C15 C14 C16 108.82(17) . . ?
C17 C14 C16 108.14(17) . . ?
Si1 C18 Fe 123.60(11) . . ?
Si2 C19 Fe 118.73(10) . . ?

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
C5 C1 C2 C3 2.1(2) . . . . ?
C6 C1 C2 C3 -176.09(19) . . . . ?
Fe C1 C2 C3 63.48(13) . . . . ?
C5 C1 C2 C10 165.40(19) . . . . ?
C6 C1 C2 C10 -12.7(4) . . . . ?
Fe C1 C2 C10 -133.2(2) . . . . ?
C5 C1 C2 Fe -61.43(13) . . . . ?
C6 C1 C2 Fe 120.4(2) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C10 C2 C3 C4 -166.75(16) . . . . ?
Fe C2 C3 C4 63.88(14) . . . . ?
C1 C2 C3 Fe -64.43(13) . . . . ?
C10 C2 C3 Fe 129.38(16) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
Fe C3 C4 C5 61.40(13) . . . . ?
C2 C3 C4 C14 172.48(17) . . . . ?
Fe C3 C4 C14 -124.95(19) . . . . ?
C2 C3 C4 Fe -62.57(13) . . . . ?
C2 C1 C5 C4 -2.9(2) . . . . ?
C6 C1 C5 C4 175.53(17) . . . . ?
Fe C1 C5 C4 -64.20(14) . . . . ?
C2 C1 C5 Fe 61.32(12) . . . . ?
C6 C1 C5 Fe -120.27(17) . . . . ?
C3 C4 C5 C1 2.6(2) . . . . ?
C14 C4 C5 C1 -170.96(18) . . . . ?
Fe C4 C5 C1 64.20(14) . . . . ?
C3 C4 C5 Fe -61.65(13) . . . . ?
C14 C4 C5 Fe 124.83(19) . . . . ?
C5 C1 C6 C7 -119.8(2) . . . . ?
C2 C1 C6 C7 58.1(3) . . . . ?
Fe C1 C6 C7 153.31(14) . . . . ?
C5 C1 C6 C8 -2.9(3) . . . . ?
C2 C1 C6 C8 175.0(2) . . . . ?
Fe C1 C6 C8 -89.76(19) . . . . ?
C5 C1 C6 C9 115.2(2) . . . . ?
C2 C1 C6 C9 -66.9(3) . . . . ?
Fe C1 C6 C9 28.4(2) . . . . ?
C3 C2 C10 C11 -153.93(18) . . . . ?
C1 C2 C10 C11 44.2(3) . . . . ?
Fe C2 C10 C11 -63.7(2) . . . . ?
C3 C2 C10 C12 -32.4(2) . . . . ?
C1 C2 C10 C12 165.80(19) . . . . ?
Fe C2 C10 C12 57.8(2) . . . . ?
C3 C2 C10 C13 84.0(2) . . . . ?
C1 C2 C10 C13 -77.8(2) . . . . ?
Fe C2 C10 C13 174.25(15) . . . . ?
C3 C4 C14 C15 52.0(3) . . . . ?
C5 C4 C14 C15 -135.7(2) . . . . ?
Fe C4 C14 C15 -41.4(2) . . . . ?
C3 C4 C14 C17 175.29(19) . . . . ?
C5 C4 C14 C17 -12.4(3) . . . . ?
Fe C4 C14 C17 81.8(2) . . . . ?
C3 C4 C14 C16 -66.6(2) . . . . ?
C5 C4 C14 C16 105.6(2) . . . . ?
Fe C4 C14 C16 -160.11(15) . . . . ?
C22 Si1 C18 Fe -47.55(18) . . . . ?
C20 Si1 C18 Fe 74.41(16) . . . . ?
C21 Si1 C18 Fe -167.99(14) . . . . ?
C25 Si2 C19 Fe 38.74(15) . . . . ?
C24 Si2 C19 Fe 157.80(11) . . . . ?
C23 Si2 C19 Fe -83.86(13) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_MR28
_database_code_depnum_ccdc_archive 'CCDC 1838546'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H70 Fe2'
_chemical_formula_weight         734.72

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'

_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                   9.64934(15)
_cell_length_b                   15.7931(2)
_cell_length_c                   12.94716(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.1917(12)
_cell_angle_gamma                90
_cell_volume                     1971.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20990
_cell_measurement_theta_min      4.3990
_cell_measurement_theta_max      75.4880

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    6.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            32840
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.418
_diffrn_reflns_theta_max         75.576
_diffrn_reflns_theta_full        75.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4076
_reflns_number_gt                3977
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0403P)²+1.0010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         4076
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.26846(2) 0.52542(2) 0.30444(2) 0.00947(7) Uani 1 1 d . . . . .
C1 C 0.18948(14) 0.57292(8) 0.16072(10) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.08323(14) 0.52448(8) 0.21157(10) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.13929(13) 0.44082(8) 0.22770(10) 0.0117(3) Uani 1 1 d . . . . .
H3 H 0.091907 0.395692 0.259639 0.014 Uiso 1 1 calc R U . . .
C4 C 0.27565(14) 0.43478(8) 0.18924(10) 0.0121(3) Uani 1 1 d . . . . .
C5 C 0.30451(14) 0.51633(9) 0.14849(10) 0.0127(3) Uani 1 1 d . . . . .
H5 H 0.388593 0.531392 0.117342 0.015 Uiso 1 1 calc R U . . .
C6 C 0.19221(15) 0.66095(9) 0.11035(10) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.34254(15) 0.69167(9) 0.09975(12) 0.0198(3) Uani 1 1 d . . . . .
H7A H 0.389926 0.692710 0.168056 0.030 Uiso 1 1 calc R U . . .
H7B H 0.341964 0.748771 0.070118 0.030 Uiso 1 1 calc R U . . .
H7C H 0.391363 0.653062 0.054350 0.030 Uiso 1 1 calc R U . . .
C8 C 0.12825(16) 0.65220(9) -0.00045(11) 0.0199(3) Uani 1 1 d . . . . .
H8A H 0.185296 0.613830 -0.040461 0.030 Uiso 1 1 calc R U . . .
H8B H 0.124798 0.707935 -0.033731 0.030 Uiso 1 1 calc R U . . .
H8C H 0.034105 0.629296 0.002602 0.030 Uiso 1 1 calc R U . . .
C9 C 0.11668(16) 0.73071(9) 0.16812(12) 0.0198(3) Uani 1 1 d . . . . .
H9A H 0.017180 0.718166 0.167272 0.030 Uiso 1 1 calc R U . . .
H9B H 0.131593 0.785281 0.134261 0.030 Uiso 1 1 calc R U . . .
H9C H 0.152946 0.733326 0.239792 0.030 Uiso 1 1 calc R U . . .
C10 C -0.06772(14) 0.54424(9) 0.23927(10) 0.0134(3) Uani 1 1 d . . . . .
C11 C -0.15310(15) 0.57217(10) 0.14223(11) 0.0184(3) Uani 1 1 d . . . . .
H11A H -0.251805 0.572926 0.157431 0.028 Uiso 1 1 calc R U . . .
H11B H -0.137754 0.532334 0.085769 0.028 Uiso 1 1 calc R U . . .
H11C H -0.124051 0.629010 0.121759 0.028 Uiso 1 1 calc R U . . .
C12 C -0.08282(14) 0.61119(9) 0.32482(11) 0.0165(3) Uani 1 1 d . . . . .
H12A H -0.035626 0.663399 0.305227 0.025 Uiso 1 1 calc R U . . .
H12B H -0.041057 0.589749 0.389871 0.025 Uiso 1 1 calc R U . . .
H12C H -0.181357 0.622965 0.333728 0.025 Uiso 1 1 calc R U . . .
C13 C -0.13709(15) 0.46348(9) 0.27923(11) 0.0165(3) Uani 1 1 d . . . . .
H13A H -0.232633 0.476287 0.297065 0.025 Uiso 1 1 calc R U . . .
H13B H -0.085190 0.442848 0.340725 0.025 Uiso 1 1 calc R U . . .
H13C H -0.137621 0.419892 0.225348 0.025 Uiso 1 1 calc R U . . .
C14 C 0.36206(14) 0.35537(9) 0.17781(11) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.31952(16) 0.31436(10) 0.07318(12) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.220481 0.300490 0.072058 0.032 Uiso 1 1 calc R U . . .
H15B H 0.373433 0.262504 0.063937 0.032 Uiso 1 1 calc R U . . .
H15C H 0.337626 0.354036 0.017082 0.032 Uiso 1 1 calc R U . . .
C16 C 0.51683(15) 0.37707(10) 0.17848(12) 0.0196(3) Uani 1 1 d . . . . .
H16A H 0.534388 0.416193 0.121707 0.029 Uiso 1 1 calc R U . . .
H16B H 0.570691 0.325127 0.169727 0.029 Uiso 1 1 calc R U . . .
H16C H 0.544403 0.403763 0.244437 0.029 Uiso 1 1 calc R U . . .
C17 C 0.33689(15) 0.29107(9) 0.26369(12) 0.0195(3) Uani 1 1 d . . . . .
H17A H 0.372332 0.313797 0.330002 0.029 Uiso 1 1 calc R U . . .
H17B H 0.385034 0.238082 0.248764 0.029 Uiso 1 1 calc R U . . .
H17C H 0.237191 0.280203 0.267248 0.029 Uiso 1 1 calc R U . . .
C18 C 0.46721(14) 0.55597(9) 0.36530(10) 0.0146(3) Uani 1 1 d . . . . .
H18 H 0.548(2) 0.5649(12) 0.3200(15) 0.024(5) Uiso 1 1 d . . . . .
C19 C 0.37308(15) 0.62360(9) 0.37599(10) 0.0155(3) Uani 1 1 d . . . . .
H19 H 0.3874(18) 0.6777(12) 0.3408(14) 0.018(4) Uiso 1 1 d . . . . .
C20 C 0.24688(15) 0.60826(9) 0.42602(11) 0.0162(3) Uani 1 1 d . . . . .
H20 H 0.180(2) 0.6522(12) 0.4302(15) 0.022(5) Uiso 1 1 d . . . . .
C21 C 0.21791(15) 0.52385(9) 0.45653(11) 0.0159(3) Uani 1 1 d . . . . .
H21 H 0.1242(19) 0.5083(11) 0.4758(14) 0.015(4) Uiso 1 1 d . . . . .
C22 C 0.31939(15) 0.46093(9) 0.44323(10) 0.0144(3) Uani 1 1 d . . . . .
H22 H 0.2931(17) 0.4024(11) 0.4541(13) 0.012(4) Uiso 1 1 d . . . . .
C23 C 0.47039(15) 0.48655(9) 0.44596(11) 0.0150(3) Uani 1 1 d . . . . .
H23 H 0.5264(19) 0.4380(12) 0.4205(14) 0.019(4) Uiso 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
Fe C21 2.0469(14) . ?
Fe C19 2.0518(14) . ?
Fe C3 2.0570(13) . ?
Fe C20 2.0634(14) . ?
Fe C5 2.0669(14) . ?
Fe C4 2.0703(13) . ?
Fe C18 2.1014(13) . ?
Fe C22 2.1073(14) . ?
Fe C2 2.1157(13) . ?
Fe C1 2.1207(13) . ?
C1 C5 1.4385(19) . ?
C1 C2 1.4565(18) . ?
C1 C6 1.5363(18) . ?
C2 C3 1.4399(18) . ?
C2 C10 1.5452(18) . ?
C3 C4 1.4277(18) . ?
C4 C5 1.4233(19) . ?
C4 C14 1.5164(18) . ?
C6 C9 1.5318(19) . ?
C6 C7 1.5406(19) . ?
C6 C8 1.5460(19) . ?
C10 C13 1.5392(19) . ?
C10 C11 1.5403(19) . ?
C10 C12 1.5421(19) . ?
C14 C16 1.5319(19) . ?
C14 C17 1.532(2) . ?
C14 C15 1.5429(19) . ?
C18 C19 1.412(2) . ?
C18 C23 1.5137(19) . ?
C19 C20 1.422(2) . ?
C20 C21 1.421(2) . ?
C21 C22 1.410(2) . ?
C22 C23 1.5113(19) . ?
C23 C23 1.551(3) 3_666 ?

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
C21 Fe C19 72.90(6) . . ?
C21 Fe C3 107.13(6) . . ?
C19 Fe C3 170.94(5) . . ?
C21 Fe C20 40.45(6) . . ?
C19 Fe C20 40.42(6) . . ?
C3 Fe C20 134.70(6) . . ?
C21 Fe C5 173.80(6) . . ?
C19 Fe C5 113.29(6) . . ?
C3 Fe C5 66.70(5) . . ?
C20 Fe C5 144.58(6) . . ?
C21 Fe C4 134.46(6) . . ?
C19 Fe C4 144.92(6) . . ?
C3 Fe C4 40.47(5) . . ?
C20 Fe C4 174.30(6) . . ?
C5 Fe C4 40.25(5) . . ?
C21 Fe C18 83.67(6) . . ?
C19 Fe C18 39.73(6) . . ?
C3 Fe C18 149.06(5) . . ?
C20 Fe C18 71.68(6) . . ?
C5 Fe C18 101.36(5) . . ?
C4 Fe C18 111.94(5) . . ?
C21 Fe C22 39.66(6) . . ?
C19 Fe C22 83.43(6) . . ?
C3 Fe C22 102.42(5) . . ?
C20 Fe C22 71.51(6) . . ?
C5 Fe C22 139.20(6) . . ?
C4 Fe C22 105.48(5) . . ?
C18 Fe C22 67.14(5) . . ?
C21 Fe C2 108.63(6) . . ?
C19 Fe C2 130.72(5) . . ?
C3 Fe C2 40.34(5) . . ?
C20 Fe C2 109.29(5) . . ?
C5 Fe C2 67.32(5) . . ?
C4 Fe C2 68.69(5) . . ?
C18 Fe C2 162.51(5) . . ?
C22 Fe C2 130.21(5) . . ?
C21 Fe C1 139.25(6) . . ?
C19 Fe C1 106.44(5) . . ?
C3 Fe C1 67.37(5) . . ?
C20 Fe C1 113.69(5) . . ?
C5 Fe C1 40.16(5) . . ?
C4 Fe C1 68.49(5) . . ?
C18 Fe C1 122.68(5) . . ?
C22 Fe C1 169.56(5) . . ?
C2 Fe C1 40.22(5) . . ?
C5 C1 C2 106.43(11) . . ?
C5 C1 C6 119.32(12) . . ?
C2 C1 C6 133.71(12) . . ?
C5 C1 Fe 67.91(7) . . ?
C2 C1 Fe 69.71(7) . . ?
C6 C1 Fe 132.93(9) . . ?
C3 C2 C1 106.29(11) . . ?
C3 C2 C10 120.27(12) . . ?
C1 C2 C10 133.22(12) . . ?
C3 C2 Fe 67.64(7) . . ?
C1 C2 Fe 70.08(7) . . ?
C10 C2 Fe 130.54(9) . . ?
C4 C3 C2 110.91(12) . . ?
C4 C3 Fe 70.27(7) . . ?
C2 C3 Fe 72.02(8) . . ?
C5 C4 C3 105.36(11) . . ?
C5 C4 C14 126.59(12) . . ?
C3 C4 C14 127.35(12) . . ?
C5 C4 Fe 69.75(8) . . ?
C3 C4 Fe 69.26(7) . . ?
C14 C4 Fe 132.52(9) . . ?
C4 C5 C1 111.02(12) . . ?
C4 C5 Fe 70.01(8) . . ?
C1 C5 Fe 71.94(8) . . ?
C9 C6 C1 115.30(11) . . ?
C9 C6 C7 106.51(11) . . ?
C1 C6 C7 110.75(11) . . ?
C9 C6 C8 109.69(12) . . ?
C1 C6 C8 107.47(11) . . ?
C7 C6 C8 106.82(11) . . ?
C13 C10 C11 106.59(11) . . ?
C13 C10 C12 105.81(11) . . ?
C11 C10 C12 109.10(11) . . ?
C13 C10 C2 109.66(11) . . ?
C11 C10 C2 110.37(11) . . ?
C12 C10 C2 114.90(11) . . ?
C4 C14 C16 110.73(11) . . ?
C4 C14 C17 111.98(11) . . ?
C16 C14 C17 109.01(12) . . ?
C4 C14 C15 107.70(11) . . ?
C16 C14 C15 108.99(12) . . ?
C17 C14 C15 108.35(12) . . ?
C19 C18 C23 118.44(12) . . ?
C19 C18 Fe 68.24(8) . . ?
C23 C18 Fe 94.97(8) . . ?
C18 C19 C20 118.75(13) . . ?
C18 C19 Fe 72.03(8) . . ?
C20 C19 Fe 70.23(8) . . ?
C21 C20 C19 117.87(13) . . ?
C21 C20 Fe 69.15(8) . . ?
C19 C20 Fe 69.35(8) . . ?
C22 C21 C20 118.82(13) . . ?
C22 C21 Fe 72.48(8) . . ?
C20 C21 Fe 70.40(8) . . ?
C21 C22 C23 118.80(13) . . ?
C21 C22 Fe 67.86(8) . . ?
C23 C22 Fe 94.80(9) . . ?
C22 C23 C18 100.59(11) . . ?
C22 C23 C23 114.59(15) . 3_666 ?
C18 C23 C23 114.92(15) . 3_666 ?

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
C5 C1 C2 C3 0.03(15) . . . . ?
C6 C1 C2 C3 171.21(13) . . . . ?
Fe C1 C2 C3 -58.16(9) . . . . ?
C5 C1 C2 C10 -174.36(13) . . . . ?
C6 C1 C2 C10 -3.2(3) . . . . ?
Fe C1 C2 C10 127.46(15) . . . . ?
C5 C1 C2 Fe 58.19(9) . . . . ?
C6 C1 C2 Fe -130.62(15) . . . . ?
C1 C2 C3 C4 -0.01(15) . . . . ?
C10 C2 C3 C4 175.25(12) . . . . ?
Fe C2 C3 C4 -59.74(9) . . . . ?
C1 C2 C3 Fe 59.73(9) . . . . ?
C10 C2 C3 Fe -125.01(12) . . . . ?
C2 C3 C4 C5 -0.01(15) . . . . ?
Fe C3 C4 C5 -60.80(9) . . . . ?
C2 C3 C4 C14 -170.89(12) . . . . ?
Fe C3 C4 C14 128.33(14) . . . . ?
C2 C3 C4 Fe 60.79(10) . . . . ?
C3 C4 C5 C1 0.03(15) . . . . ?
C14 C4 C5 C1 171.00(12) . . . . ?
Fe C4 C5 C1 -60.45(10) . . . . ?
C3 C4 C5 Fe 60.48(9) . . . . ?
C14 C4 C5 Fe -128.56(13) . . . . ?
C2 C1 C5 C4 -0.04(15) . . . . ?
C6 C1 C5 C4 -172.74(11) . . . . ?
Fe C1 C5 C4 59.30(10) . . . . ?
C2 C1 C5 Fe -59.34(9) . . . . ?
C6 C1 C5 Fe 127.96(11) . . . . ?
C5 C1 C6 C9 -148.89(13) . . . . ?
C2 C1 C6 C9 40.8(2) . . . . ?
Fe C1 C6 C9 -62.72(17) . . . . ?
C5 C1 C6 C7 -27.88(17) . . . . ?
C2 C1 C6 C7 161.83(14) . . . . ?
Fe C1 C6 C7 58.30(16) . . . . ?
C5 C1 C6 C8 88.46(15) . . . . ?
C2 C1 C6 C8 -81.83(18) . . . . ?
Fe C1 C6 C8 174.64(10) . . . . ?
C3 C2 C10 C13 -1.81(17) . . . . ?
C1 C2 C10 C13 171.95(14) . . . . ?
Fe C2 C10 C13 -87.19(14) . . . . ?
C3 C2 C10 C11 -118.94(14) . . . . ?
C1 C2 C10 C11 54.81(19) . . . . ?
Fe C2 C10 C11 155.68(10) . . . . ?
C3 C2 C10 C12 117.19(14) . . . . ?
C1 C2 C10 C12 -69.05(19) . . . . ?
Fe C2 C10 C12 31.81(17) . . . . ?
C5 C4 C14 C16 34.91(18) . . . . ?
C3 C4 C14 C16 -156.08(13) . . . . ?
Fe C4 C14 C16 -60.59(17) . . . . ?
C5 C4 C14 C17 156.80(13) . . . . ?
C3 C4 C14 C17 -34.18(19) . . . . ?
Fe C4 C14 C17 61.30(16) . . . . ?
C5 C4 C14 C15 -84.17(16) . . . . ?
C3 C4 C14 C15 84.85(17) . . . . ?
Fe C4 C14 C15 -179.67(11) . . . . ?
C23 C18 C19 C20 -29.38(18) . . . . ?
Fe C18 C19 C20 54.29(11) . . . . ?
C23 C18 C19 Fe -83.67(11) . . . . ?
C18 C19 C20 C21 -4.19(19) . . . . ?
Fe C19 C20 C21 50.98(11) . . . . ?
C18 C19 C20 Fe -55.16(11) . . . . ?
C19 C20 C21 C22 4.8(2) . . . . ?
Fe C20 C21 C22 55.90(12) . . . . ?
C19 C20 C21 Fe -51.07(11) . . . . ?
C20 C21 C22 C23 28.19(19) . . . . ?
Fe C21 C22 C23 83.07(11) . . . . ?
C20 C21 C22 Fe -54.88(11) . . . . ?
C21 C22 C23 C18 -53.65(15) . . . . ?
Fe C22 C23 C18 13.68(10) . . . . ?
C21 C22 C23 C23 70.2(2) . . . 3_666 ?
Fe C22 C23 C23 137.52(14) . . . 3_666 ?
C19 C18 C23 C22 54.18(15) . . . . ?
Fe C18 C23 C22 -13.72(10) . . . . ?
C19 C18 C23 C23 -69.43(19) . . . 3_666 ?
Fe C18 C23 C23 -137.33(14) . . . 3_666 ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_mima18
_database_code_depnum_ccdc_archive 'CCDC 1838544'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H29 Fe I2'
_chemical_formula_weight         543.05

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   12.4512(2)
_cell_length_b                   17.0538(2)
_cell_length_c                   18.7165(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3974.27(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55312
_cell_measurement_theta_min      2.1719
_cell_measurement_theta_max      29.2744

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.858
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            139338
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5279
_reflns_number_gt                4226
_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       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0170P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0326
_refine_ls_wR_factor_gt          0.0319
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.005
_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 0.58119(2) 0.16299(2) 0.63155(2) 0.01130(5) Uani 1 1 d . . . . .
I1 I 0.68215(2) 0.05314(2) 0.69199(2) 0.01832(3) Uani 1 1 d . . . . .
I2 I 0.70022(2) 0.20006(2) 0.52835(2) 0.02301(3) Uani 1 1 d . . . . .
C1 C 0.47665(12) 0.22487(9) 0.71473(8) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.47336(12) 0.27025(9) 0.65144(8) 0.0124(3) Uani 1 1 d . . . . .
C3 C 0.43343(12) 0.21862(8) 0.59458(8) 0.0117(3) Uani 1 1 d . . . . .
H3 H 0.426408 0.233677 0.545938 0.014 Uiso 1 1 calc R U . . .
C4 C 0.40694(12) 0.14416(9) 0.62124(8) 0.0108(3) Uani 1 1 d . . . . .
C5 C 0.43820(12) 0.14691(9) 0.69461(8) 0.0113(3) Uani 1 1 d . . . . .
H5 H 0.434488 0.103536 0.726360 0.014 Uiso 1 1 calc R U . . .
C6 C 0.50997(13) 0.24215(10) 0.79263(8) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.48586(14) 0.17075(10) 0.84014(8) 0.0200(4) Uani 1 1 d . . . . .
H7A H 0.507538 0.182143 0.889396 0.030 Uiso 1 1 calc R U . . .
H7B H 0.525931 0.125228 0.822524 0.030 Uiso 1 1 calc R U . . .
H7C H 0.408737 0.159371 0.838796 0.030 Uiso 1 1 calc R U . . .
C8 C 0.63126(13) 0.25873(10) 0.79927(9) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.650390 0.303280 0.768749 0.033 Uiso 1 1 calc R U . . .
H8B H 0.671798 0.212323 0.784227 0.033 Uiso 1 1 calc R U . . .
H8C H 0.648694 0.271122 0.849068 0.033 Uiso 1 1 calc R U . . .
C9 C 0.44435(16) 0.31011(11) 0.82362(9) 0.0270(4) Uani 1 1 d . . . . .
H9A H 0.462798 0.358717 0.798524 0.041 Uiso 1 1 calc R U . . .
H9B H 0.460670 0.315854 0.874574 0.041 Uiso 1 1 calc R U . . .
H9C H 0.367594 0.299245 0.817583 0.041 Uiso 1 1 calc R U . . .
C10 C 0.48598(13) 0.35818(9) 0.63565(9) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.57886(15) 0.39913(10) 0.67393(10) 0.0289(4) Uani 1 1 d . . . . .
H11A H 0.568057 0.395829 0.725707 0.043 Uiso 1 1 calc R U . . .
H11B H 0.581406 0.454313 0.659432 0.043 Uiso 1 1 calc R U . . .
H11C H 0.646632 0.373478 0.661180 0.043 Uiso 1 1 calc R U . . .
C12 C 0.37761(14) 0.39555(10) 0.65649(10) 0.0240(4) Uani 1 1 d . . . . .
H12A H 0.364138 0.386846 0.707462 0.036 Uiso 1 1 calc R U . . .
H12B H 0.319893 0.371546 0.628404 0.036 Uiso 1 1 calc R U . . .
H12C H 0.379954 0.452006 0.646838 0.036 Uiso 1 1 calc R U . . .
C13 C 0.50122(14) 0.37373(10) 0.55522(9) 0.0218(4) Uani 1 1 d . . . . .
H13A H 0.509829 0.430159 0.547146 0.033 Uiso 1 1 calc R U . . .
H13B H 0.438161 0.354837 0.529045 0.033 Uiso 1 1 calc R U . . .
H13C H 0.565370 0.346090 0.538310 0.033 Uiso 1 1 calc R U . . .
C14 C 0.35478(12) 0.07690(9) 0.58153(8) 0.0121(3) Uani 1 1 d . . . . .
C15 C 0.23269(12) 0.08886(9) 0.58468(9) 0.0158(3) Uani 1 1 d . . . . .
H15A H 0.208603 0.086166 0.634463 0.024 Uiso 1 1 calc R U . . .
H15B H 0.197023 0.047737 0.556839 0.024 Uiso 1 1 calc R U . . .
H15C H 0.214490 0.140302 0.564733 0.024 Uiso 1 1 calc R U . . .
C16 C 0.38983(14) 0.07722(10) 0.50319(8) 0.0202(4) Uani 1 1 d . . . . .
H16A H 0.366422 0.126113 0.480513 0.030 Uiso 1 1 calc R U . . .
H16B H 0.357274 0.032540 0.478385 0.030 Uiso 1 1 calc R U . . .
H16C H 0.468238 0.073205 0.500492 0.030 Uiso 1 1 calc R U . . .
C17 C 0.38304(13) -0.00200(9) 0.61608(9) 0.0172(4) Uani 1 1 d . . . . .
H17A H 0.461243 -0.008409 0.617027 0.026 Uiso 1 1 calc R U . . .
H17B H 0.350840 -0.044648 0.588282 0.026 Uiso 1 1 calc R U . . .
H17C H 0.355090 -0.003362 0.665014 0.026 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 C5 2.1535(15) . ?
Fe C3 2.1826(15) . ?
Fe C4 2.2017(15) . ?
Fe C1 2.2873(15) . ?
Fe C2 2.2994(15) . ?
Fe I2 2.5154(2) . ?
Fe I1 2.5238(2) . ?
C1 C2 1.416(2) . ?
C1 C5 1.462(2) . ?
C1 C6 1.544(2) . ?
C2 C3 1.468(2) . ?
C2 C10 1.536(2) . ?
C3 C4 1.404(2) . ?
C4 C5 1.428(2) . ?
C4 C14 1.513(2) . ?
C6 C9 1.532(2) . ?
C6 C7 1.537(2) . ?
C6 C8 1.541(2) . ?
C10 C11 1.529(2) . ?
C10 C13 1.540(2) . ?
C10 C12 1.542(2) . ?
C14 C16 1.530(2) . ?
C14 C17 1.534(2) . ?
C14 C15 1.535(2) . ?

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
C5 Fe C3 62.11(6) . . ?
C5 Fe C4 38.26(5) . . ?
C3 Fe C4 37.34(5) . . ?
C5 Fe C1 38.30(5) . . ?
C3 Fe C1 62.32(5) . . ?
C4 Fe C1 64.29(5) . . ?
C5 Fe C2 61.96(5) . . ?
C3 Fe C2 38.13(5) . . ?
C4 Fe C2 63.57(5) . . ?
C1 Fe C2 35.95(5) . . ?
C5 Fe I2 160.04(4) . . ?
C3 Fe I2 98.28(4) . . ?
C4 Fe I2 123.37(4) . . ?
C1 Fe I2 137.90(4) . . ?
C2 Fe I2 105.57(4) . . ?
C5 Fe I1 94.11(4) . . ?
C3 Fe I1 152.20(4) . . ?
C4 Fe I1 114.95(4) . . ?
C1 Fe I1 108.71(4) . . ?
C2 Fe I1 143.98(4) . . ?
I2 Fe I1 103.725(9) . . ?
C2 C1 C5 105.79(13) . . ?
C2 C1 C6 133.91(14) . . ?
C5 C1 C6 120.31(13) . . ?
C2 C1 Fe 72.49(8) . . ?
C5 C1 Fe 65.89(8) . . ?
C6 C1 Fe 125.29(10) . . ?
C1 C2 C3 106.76(13) . . ?
C1 C2 C10 133.75(14) . . ?
C3 C2 C10 118.73(13) . . ?
C1 C2 Fe 71.55(8) . . ?
C3 C2 Fe 66.62(8) . . ?
C10 C2 Fe 133.28(10) . . ?
C4 C3 C2 111.38(13) . . ?
C4 C3 Fe 72.07(9) . . ?
C2 C3 Fe 75.25(8) . . ?
C3 C4 C5 104.36(13) . . ?
C3 C4 C14 127.73(13) . . ?
C5 C4 C14 127.90(13) . . ?
C3 C4 Fe 70.59(8) . . ?
C5 C4 Fe 69.04(8) . . ?
C14 C4 Fe 125.21(10) . . ?
C4 C5 C1 111.52(13) . . ?
C4 C5 Fe 72.70(8) . . ?
C1 C5 Fe 75.80(8) . . ?
C9 C6 C7 106.02(13) . . ?
C9 C6 C8 110.68(14) . . ?
C7 C6 C8 106.85(13) . . ?
C9 C6 C1 111.01(13) . . ?
C7 C6 C1 110.03(13) . . ?
C8 C6 C1 111.99(13) . . ?
C11 C10 C2 115.66(14) . . ?
C11 C10 C13 106.62(14) . . ?
C2 C10 C13 111.63(13) . . ?
C11 C10 C12 110.76(14) . . ?
C2 C10 C12 105.38(13) . . ?
C13 C10 C12 106.48(14) . . ?
C4 C14 C16 110.22(12) . . ?
C4 C14 C17 111.06(12) . . ?
C16 C14 C17 109.99(13) . . ?
C4 C14 C15 107.79(12) . . ?
C16 C14 C15 108.59(13) . . ?
C17 C14 C15 109.12(13) . . ?

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
C5 C1 C2 C3 -0.21(16) . . . . ?
C6 C1 C2 C3 180.00(15) . . . . ?
Fe C1 C2 C3 57.50(10) . . . . ?
C5 C1 C2 C10 169.36(16) . . . . ?
C6 C1 C2 C10 -10.4(3) . . . . ?
Fe C1 C2 C10 -132.94(17) . . . . ?
C5 C1 C2 Fe -57.71(10) . . . . ?
C6 C1 C2 Fe 122.50(17) . . . . ?
C1 C2 C3 C4 2.94(17) . . . . ?
C10 C2 C3 C4 -168.48(13) . . . . ?
Fe C2 C3 C4 63.58(11) . . . . ?
C1 C2 C3 Fe -60.64(10) . . . . ?
C10 C2 C3 Fe 127.94(12) . . . . ?
C2 C3 C4 C5 -4.34(17) . . . . ?
Fe C3 C4 C5 61.21(10) . . . . ?
C2 C3 C4 C14 174.44(14) . . . . ?
Fe C3 C4 C14 -120.01(15) . . . . ?
C2 C3 C4 Fe -65.54(10) . . . . ?
C3 C4 C5 C1 4.23(17) . . . . ?
C14 C4 C5 C1 -174.55(14) . . . . ?
Fe C4 C5 C1 66.49(11) . . . . ?
C3 C4 C5 Fe -62.26(10) . . . . ?
C14 C4 C5 Fe 118.96(15) . . . . ?
C2 C1 C5 C4 -2.53(17) . . . . ?
C6 C1 C5 C4 177.30(13) . . . . ?
Fe C1 C5 C4 -64.56(11) . . . . ?
C2 C1 C5 Fe 62.03(10) . . . . ?
C6 C1 C5 Fe -118.14(13) . . . . ?
C2 C1 C6 C9 57.6(2) . . . . ?
C5 C1 C6 C9 -122.22(16) . . . . ?
Fe C1 C6 C9 157.33(12) . . . . ?
C2 C1 C6 C7 174.59(16) . . . . ?
C5 C1 C6 C7 -5.18(19) . . . . ?
Fe C1 C6 C7 -85.63(15) . . . . ?
C2 C1 C6 C8 -66.7(2) . . . . ?
C5 C1 C6 C8 113.51(16) . . . . ?
Fe C1 C6 C8 33.06(19) . . . . ?
C1 C2 C10 C11 44.6(2) . . . . ?
C3 C2 C10 C11 -146.82(15) . . . . ?
Fe C2 C10 C11 -62.9(2) . . . . ?
C1 C2 C10 C13 166.72(16) . . . . ?
C3 C2 C10 C13 -24.69(19) . . . . ?
Fe C2 C10 C13 59.26(19) . . . . ?
C1 C2 C10 C12 -78.1(2) . . . . ?
C3 C2 C10 C12 90.50(16) . . . . ?
Fe C2 C10 C12 174.45(12) . . . . ?
C3 C4 C14 C16 33.0(2) . . . . ?
C5 C4 C14 C16 -148.51(15) . . . . ?
Fe C4 C14 C16 -58.82(17) . . . . ?
C3 C4 C14 C17 155.14(15) . . . . ?
C5 C4 C14 C17 -26.4(2) . . . . ?
Fe C4 C14 C17 63.33(16) . . . . ?
C3 C4 C14 C15 -85.37(18) . . . . ?
C5 C4 C14 C15 93.13(18) . . . . ?
Fe C4 C14 C15 -177.18(10) . . . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_mr91ra
_database_code_depnum_ccdc_archive 'CCDC 1838547'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-06-07 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         'C23 H35 Fe, F6 Sb'
_chemical_formula_sum            'C23 H35 F6 Fe Sb'
_chemical_formula_weight         603.11

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'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 '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                   10.6190(2)
_cell_length_b                   12.4220(3)
_cell_length_c                   18.3035(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                90
_cell_volume                     2412.83(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    6576
_cell_measurement_theta_min      5.4660
_cell_measurement_theta_max      75.6430

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    14.187
_exptl_absorpt_correction_T_min  0.36204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.532
_oxdiff_exptl_absorpt_empirical_full_max 2.269
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            8118
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.166
_diffrn_reflns_theta_max         76.197
_diffrn_reflns_theta_full        67.684
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8118
_reflns_number_gt                6935
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as rigid bodies and allowed to 
 rotate around the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Two tert-butyl groups and one benzene ligand were found disordered and
 refined with a disorder model comprising two different occupations.

 Furthermore, this structure was refined as a 2-component twin.
 Component 2 is rotated by -179.9612° around [1.00 -0.00 -0.06] (reciprocal)
 or [1.00 0.00 0.00] (direct), BASF = 0.46672.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8118
_refine_ls_number_parameters     377
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.081
_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
Sb1 Sb 0.74942(3) 0.71957(3) 0.61351(2) 0.02023(12) Uani 1 1 d . . . . .
F1 F 0.6485(4) 0.6800(4) 0.6903(2) 0.0498(11) Uani 1 1 d . . . . .
F2 F 0.8142(7) 0.8306(5) 0.6700(3) 0.099(2) Uani 1 1 d . . . . .
F3 F 0.8759(4) 0.6309(6) 0.6519(3) 0.0770(19) Uani 1 1 d . . . . .
F4 F 0.6871(5) 0.6062(5) 0.5580(3) 0.0777(17) Uani 1 1 d . . . . .
F5 F 0.6190(6) 0.8036(6) 0.5763(3) 0.092(2) Uani 1 1 d . . . . .
F6 F 0.8516(6) 0.7587(5) 0.5382(3) 0.0760(17) Uani 1 1 d . . . . .
Fe02 Fe 0.25202(8) 0.75559(7) 0.73693(4) 0.01967(19) Uani 1 1 d . . . . .
C1 C 0.1788(5) 0.6557(5) 0.8189(3) 0.0214(11) Uani 1 1 d D . . . .
C2 C 0.3170(5) 0.6576(5) 0.8239(3) 0.0212(11) Uani 1 1 d D . . . .
C3 C 0.3592(5) 0.6196(5) 0.7548(3) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.443207 0.613422 0.742717 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2555(5) 0.5930(4) 0.7075(3) 0.0213(11) Uani 1 1 d D . . . .
C5 C 0.1454(5) 0.6171(5) 0.7466(3) 0.0221(12) Uani 1 1 d . . . . .
H5 H 0.063343 0.609048 0.727946 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0759(5) 0.6751(5) 0.8739(3) 0.0238(12) Uani 1 1 d D . . . .
C7 C 0.0645(11) 0.7989(9) 0.8957(7) 0.024(3) Uani 0.54(2) 1 d D . P A 3
H7A H 0.145221 0.824957 0.913126 0.036 Uiso 0.54(2) 1 calc R U P A 3
H7B H 0.004774 0.806405 0.933566 0.036 Uiso 0.54(2) 1 calc R U P A 3
H7C H 0.036553 0.839758 0.853709 0.036 Uiso 0.54(2) 1 calc R U P A 3
C7A C 0.0993(12) 0.7619(10) 0.9308(7) 0.019(4) Uani 0.46(2) 1 d D . P A 4
H7AA H 0.177620 0.747983 0.956995 0.028 Uiso 0.46(2) 1 calc R U P A 4
H7AB H 0.031904 0.761885 0.964398 0.028 Uiso 0.46(2) 1 calc R U P A 4
H7AC H 0.103270 0.830732 0.907235 0.028 Uiso 0.46(2) 1 calc R U P A 4
C8 C 0.0616(17) 0.5658(11) 0.9202(8) 0.025(3) Uani 0.46(2) 1 d D . P A 4
H8A H 0.047819 0.506443 0.887251 0.037 Uiso 0.46(2) 1 calc R U P A 4
H8B H -0.008752 0.572244 0.951379 0.037 Uiso 0.46(2) 1 calc R U P A 4
H8C H 0.137093 0.553597 0.949390 0.037 Uiso 0.46(2) 1 calc R U P A 4
C8A C 0.0956(14) 0.6048(15) 0.9372(6) 0.030(4) Uani 0.54(2) 1 d D . P A 3
H8AA H 0.107933 0.532182 0.920940 0.044 Uiso 0.54(2) 1 calc R U P A 3
H8AB H 0.023042 0.607695 0.966985 0.044 Uiso 0.54(2) 1 calc R U P A 3
H8AC H 0.168588 0.628143 0.965311 0.044 Uiso 0.54(2) 1 calc R U P A 3
C9 C -0.0531(15) 0.6533(15) 0.8368(12) 0.019(4) Uani 0.54(2) 1 d D . P A 3
H9A H -0.066247 0.701714 0.796367 0.029 Uiso 0.54(2) 1 calc R U P A 3
H9B H -0.117835 0.664107 0.871378 0.029 Uiso 0.54(2) 1 calc R U P A 3
H9C H -0.056242 0.580394 0.819443 0.029 Uiso 0.54(2) 1 calc R U P A 3
C9A C -0.0538(19) 0.6881(18) 0.8377(15) 0.021(5) Uani 0.46(2) 1 d D . P A 4
H9AA H -0.051502 0.743705 0.801398 0.031 Uiso 0.46(2) 1 calc R U P A 4
H9AB H -0.113090 0.707251 0.873923 0.031 Uiso 0.46(2) 1 calc R U P A 4
H9AC H -0.079060 0.621487 0.814981 0.031 Uiso 0.46(2) 1 calc R U P A 4
C10 C 0.4133(5) 0.6775(5) 0.8874(3) 0.0233(12) Uani 1 1 d D . . . .
C11 C 0.5490(9) 0.6421(12) 0.8712(6) 0.024(3) Uani 0.514(19) 1 d D . P B 5
H11A H 0.549062 0.567379 0.857733 0.037 Uiso 0.514(19) 1 calc R U P B 5
H11B H 0.602577 0.652477 0.913967 0.037 Uiso 0.514(19) 1 calc R U P B 5
H11C H 0.579779 0.684390 0.831686 0.037 Uiso 0.514(19) 1 calc R U P B 5
C11A C 0.5426(10) 0.7075(14) 0.8524(6) 0.025(4) Uani 0.486(19) 1 d D . P B 6
H11D H 0.574595 0.645962 0.827337 0.038 Uiso 0.486(19) 1 calc R U P B 6
H11E H 0.602176 0.729354 0.890179 0.038 Uiso 0.486(19) 1 calc R U P B 6
H11F H 0.529490 0.765537 0.818254 0.038 Uiso 0.486(19) 1 calc R U P B 6
C12 C 0.4234(16) 0.7928(9) 0.9175(8) 0.023(3) Uani 0.514(19) 1 d D . P B 5
H12A H 0.466290 0.837325 0.883513 0.034 Uiso 0.514(19) 1 calc R U P B 5
H12B H 0.469729 0.792083 0.963516 0.034 Uiso 0.514(19) 1 calc R U P B 5
H12C H 0.340419 0.820881 0.924301 0.034 Uiso 0.514(19) 1 calc R U P B 5
C12A C 0.3811(16) 0.7743(11) 0.9347(7) 0.020(3) Uani 0.486(19) 1 d D . P B 6
H12D H 0.369871 0.836740 0.904253 0.031 Uiso 0.486(19) 1 calc R U P B 6
H12E H 0.448418 0.786834 0.970042 0.031 Uiso 0.486(19) 1 calc R U P B 6
H12F H 0.304660 0.760034 0.959424 0.031 Uiso 0.486(19) 1 calc R U P B 6
C13 C 0.3826(13) 0.6030(10) 0.9571(7) 0.028(3) Uani 0.514(19) 1 d D . P B 5
H13A H 0.308248 0.629408 0.979505 0.042 Uiso 0.514(19) 1 calc R U P B 5
H13B H 0.452352 0.605369 0.991955 0.042 Uiso 0.514(19) 1 calc R U P B 5
H13C H 0.368969 0.530154 0.941293 0.042 Uiso 0.514(19) 1 calc R U P B 5
C13A C 0.4244(13) 0.5717(10) 0.9259(7) 0.027(3) Uani 0.486(19) 1 d D . P B 6
H13D H 0.342527 0.548760 0.940235 0.040 Uiso 0.486(19) 1 calc R U P B 6
H13E H 0.478990 0.579178 0.968580 0.040 Uiso 0.486(19) 1 calc R U P B 6
H13F H 0.458715 0.519166 0.893733 0.040 Uiso 0.486(19) 1 calc R U P B 6
C14 C 0.2593(5) 0.5359(4) 0.6343(3) 0.0257(12) Uani 1 1 d D . . . .
C15 C 0.1506(7) 0.5647(7) 0.5818(4) 0.0528(19) Uani 1 1 d D U . . .
H15A H 0.072318 0.555030 0.605624 0.079 Uiso 1 1 calc R U . . .
H15B H 0.152271 0.518796 0.539605 0.079 Uiso 1 1 calc R U . . .
H15C H 0.158368 0.638390 0.566853 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2470(8) 0.4148(6) 0.6533(4) 0.0521(18) Uani 1 1 d D U . . .
H16A H 0.316917 0.393390 0.684695 0.078 Uiso 1 1 calc R U . . .
H16B H 0.246629 0.373077 0.609164 0.078 Uiso 1 1 calc R U . . .
H16C H 0.169770 0.403039 0.677816 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3840(5) 0.5511(5) 0.5980(3) 0.0235(12) Uani 1 1 d D . . . .
H17A H 0.397090 0.626324 0.588723 0.035 Uiso 1 1 calc R U . . .
H17B H 0.382900 0.512346 0.552585 0.035 Uiso 1 1 calc R U . . .
H17C H 0.451106 0.524453 0.629539 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1280(11) 0.8882(8) 0.7164(8) 0.026(3) Uani 0.59(2) 1 d . . P C 1
H18 H 0.043612 0.893375 0.727932 0.031 Uiso 0.59(2) 1 calc R U P C 1
C18A C 0.1474(16) 0.8897(13) 0.7500(11) 0.021(4) Uiso 0.41(2) 1 d . . P C 2
H18A H 0.078493 0.905783 0.777949 0.025 Uiso 0.41(2) 1 calc R U P C 2
C19 C 0.1622(12) 0.8466(8) 0.6483(6) 0.024(3) Uani 0.59(2) 1 d . . P C 1
H19 H 0.100068 0.828186 0.613382 0.028 Uiso 0.59(2) 1 calc R U P C 1
C19A C 0.1254(14) 0.8434(13) 0.6804(11) 0.018(3) Uiso 0.41(2) 1 d . . P C 2
H19A H 0.042532 0.812058 0.668363 0.022 Uiso 0.41(2) 1 calc R U P C 2
C20 C 0.2887(16) 0.8330(10) 0.6332(5) 0.030(3) Uani 0.59(2) 1 d . . P C 1
H20 H 0.310044 0.804754 0.588243 0.036 Uiso 0.59(2) 1 calc R U P C 1
C20A C 0.2286(19) 0.8165(13) 0.6363(8) 0.016(3) Uiso 0.41(2) 1 d . . P C 2
H20A H 0.216093 0.768478 0.594173 0.019 Uiso 0.41(2) 1 calc R U P C 2
C21 C 0.3830(12) 0.8605(12) 0.6833(8) 0.027(3) Uani 0.59(2) 1 d . . P C 1
H21 H 0.467103 0.848849 0.673155 0.032 Uiso 0.59(2) 1 calc R U P C 1
C21A C 0.349(2) 0.8375(16) 0.6646(12) 0.026(5) Uiso 0.41(2) 1 d . . P C 2
H21A H 0.419766 0.800449 0.642075 0.031 Uiso 0.41(2) 1 calc R U P C 2
C22 C 0.3496(14) 0.9073(11) 0.7514(8) 0.026(3) Uani 0.59(2) 1 d . . P C 1
H22 H 0.412075 0.928075 0.785373 0.031 Uiso 0.59(2) 1 calc R U P C 1
C22A C 0.3712(18) 0.8808(17) 0.7350(12) 0.020(4) Uiso 0.41(2) 1 d . . P C 2
H22A H 0.453443 0.888926 0.753321 0.024 Uiso 0.41(2) 1 calc R U P C 2
C23 C 0.2227(16) 0.9216(9) 0.7665(6) 0.027(3) Uani 0.59(2) 1 d . . P C 1
H23 H 0.200967 0.953532 0.810189 0.032 Uiso 0.59(2) 1 calc R U P C 1
C23A C 0.2681(17) 0.9126(14) 0.7789(9) 0.017(4) Uiso 0.41(2) 1 d . . P C 2
H23A H 0.281628 0.924152 0.831550 0.020 Uiso 0.41(2) 1 calc R U P C 2


_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
Sb1 F2 1.842(5) . ?
Sb1 F5 1.845(5) . ?
Sb1 F4 1.845(5) . ?
Sb1 F6 1.850(5) . ?
Sb1 F3 1.855(5) . ?
Sb1 F1 1.864(4) . ?
Fe02 C21A 1.99(2) . ?
Fe02 C19A 1.992(14) . ?
Fe02 C20A 1.998(15) . ?
Fe02 C22A 2.01(2) . ?
Fe02 C18A 2.021(16) . ?
Fe02 C3 2.056(6) . ?
Fe02 C5 2.070(6) . ?
Fe02 C4 2.091(5) . ?
Fe02 C23A 2.101(18) . ?
Fe02 C2 2.102(6) . ?
Fe02 C1 2.117(6) . ?
Fe02 C18 2.134(11) . ?
C1 C5 1.440(7) . ?
C1 C2 1.468(7) . ?
C1 C6 1.531(7) . ?
C2 C3 1.438(7) . ?
C2 C10 1.540(7) . ?
C3 C4 1.415(7) . ?
C4 C5 1.423(7) . ?
C4 C14 1.517(6) . ?
C6 C8A 1.460(11) . ?
C6 C7A 1.513(11) . ?
C6 C9A 1.516(14) . ?
C6 C9 1.532(12) . ?
C6 C7 1.594(11) . ?
C6 C8 1.610(13) . ?
C10 C13A 1.495(11) . ?
C10 C12A 1.527(12) . ?
C10 C12 1.536(12) . ?
C10 C11 1.546(10) . ?
C10 C11A 1.580(11) . ?
C10 C13 1.619(11) . ?
C14 C17 1.515(7) . ?
C14 C15 1.519(8) . ?
C14 C16 1.550(9) . ?
C18 C23 1.398(15) . ?
C18 C19 1.409(14) . ?
C18A C23A 1.397(19) . ?
C18A C19A 1.41(2) . ?
C19 C20 1.392(16) . ?
C19A C20A 1.42(2) . ?
C20 C21 1.377(17) . ?
C20A C21A 1.39(2) . ?
C21 C22 1.430(17) . ?
C21A C22A 1.41(2) . ?
C22 C23 1.397(18) . ?
C22A C23A 1.44(2) . ?

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
F2 Sb1 F5 92.5(4) . . ?
F2 Sb1 F4 178.7(3) . . ?
F5 Sb1 F4 88.8(3) . . ?
F2 Sb1 F6 90.2(3) . . ?
F5 Sb1 F6 91.7(3) . . ?
F4 Sb1 F6 89.9(3) . . ?
F2 Sb1 F3 88.9(3) . . ?
F5 Sb1 F3 177.7(3) . . ?
F4 Sb1 F3 89.8(3) . . ?
F6 Sb1 F3 90.1(3) . . ?
F2 Sb1 F1 89.3(2) . . ?
F5 Sb1 F1 89.0(2) . . ?
F4 Sb1 F1 90.5(2) . . ?
F6 Sb1 F1 179.2(2) . . ?
F3 Sb1 F1 89.2(2) . . ?
C21A Fe02 C19A 74.4(8) . . ?
C21A Fe02 C20A 40.8(7) . . ?
C19A Fe02 C20A 41.8(6) . . ?
C21A Fe02 C22A 41.2(7) . . ?
C19A Fe02 C22A 88.9(8) . . ?
C20A Fe02 C22A 75.4(7) . . ?
C21A Fe02 C18A 87.6(8) . . ?
C19A Fe02 C18A 41.1(6) . . ?
C20A Fe02 C18A 75.3(7) . . ?
C22A Fe02 C18A 73.3(7) . . ?
C21A Fe02 C3 103.2(7) . . ?
C19A Fe02 C3 153.1(6) . . ?
C20A Fe02 C3 120.5(5) . . ?
C22A Fe02 C3 107.1(6) . . ?
C18A Fe02 C3 164.1(6) . . ?
C21A Fe02 C5 141.3(6) . . ?
C19A Fe02 C5 98.0(5) . . ?
C20A Fe02 C5 110.1(5) . . ?
C22A Fe02 C5 173.1(6) . . ?
C18A Fe02 C5 111.7(5) . . ?
C3 Fe02 C5 66.7(2) . . ?
C21A Fe02 C4 107.9(6) . . ?
C19A Fe02 C4 114.4(5) . . ?
C20A Fe02 C4 97.5(5) . . ?
C22A Fe02 C4 136.7(6) . . ?
C18A Fe02 C4 147.3(6) . . ?
C3 Fe02 C4 39.9(2) . . ?
C5 Fe02 C4 40.0(2) . . ?
C21A Fe02 C23A 74.4(7) . . ?
C19A Fe02 C23A 74.1(7) . . ?
C20A Fe02 C23A 89.5(7) . . ?
C22A Fe02 C23A 40.9(6) . . ?
C18A Fe02 C23A 39.6(6) . . ?
C3 Fe02 C23A 131.9(5) . . ?
C5 Fe02 C23A 141.0(5) . . ?
C4 Fe02 C23A 171.5(5) . . ?
C21A Fe02 C2 129.5(7) . . ?
C19A Fe02 C2 155.2(6) . . ?
C20A Fe02 C2 160.8(6) . . ?
C22A Fe02 C2 105.8(6) . . ?
C18A Fe02 C2 123.7(6) . . ?
C3 Fe02 C2 40.44(19) . . ?
C5 Fe02 C2 67.6(2) . . ?
C4 Fe02 C2 68.1(2) . . ?
C23A Fe02 C2 103.9(5) . . ?
C21A Fe02 C1 170.0(7) . . ?
C19A Fe02 C1 115.5(6) . . ?
C20A Fe02 C1 147.0(6) . . ?
C22A Fe02 C1 135.7(6) . . ?
C18A Fe02 C1 100.5(5) . . ?
C3 Fe02 C1 67.7(2) . . ?
C5 Fe02 C1 40.22(19) . . ?
C4 Fe02 C1 68.07(19) . . ?
C23A Fe02 C1 108.2(5) . . ?
C2 Fe02 C1 40.73(19) . . ?
C3 Fe02 C18 175.3(4) . . ?
C5 Fe02 C18 108.7(4) . . ?
C4 Fe02 C18 135.8(4) . . ?
C2 Fe02 C18 139.8(4) . . ?
C1 Fe02 C18 109.7(4) . . ?
C5 C1 C2 106.0(4) . . ?
C5 C1 C6 120.0(5) . . ?
C2 C1 C6 133.7(4) . . ?
C5 C1 Fe02 68.2(3) . . ?
C2 C1 Fe02 69.1(3) . . ?
C6 C1 Fe02 131.5(4) . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 C10 119.9(5) . . ?
C1 C2 C10 133.3(4) . . ?
C3 C2 Fe02 68.1(3) . . ?
C1 C2 Fe02 70.2(3) . . ?
C10 C2 Fe02 132.0(4) . . ?
C4 C3 C2 110.8(5) . . ?
C4 C3 Fe02 71.4(3) . . ?
C2 C3 Fe02 71.5(3) . . ?
C3 C4 C5 106.2(4) . . ?
C3 C4 C14 127.1(5) . . ?
C5 C4 C14 126.2(5) . . ?
C3 C4 Fe02 68.7(3) . . ?
C5 C4 Fe02 69.2(3) . . ?
C14 C4 Fe02 132.8(4) . . ?
C4 C5 C1 110.7(5) . . ?
C4 C5 Fe02 70.8(3) . . ?
C1 C5 Fe02 71.6(3) . . ?
C7A C6 C9A 110.4(10) . . ?
C8A C6 C1 110.0(7) . . ?
C7A C6 C1 117.5(6) . . ?
C9A C6 C1 112.8(12) . . ?
C8A C6 C9 110.2(11) . . ?
C1 C6 C9 109.2(10) . . ?
C8A C6 C7 112.8(8) . . ?
C1 C6 C7 112.3(6) . . ?
C9 C6 C7 101.9(8) . . ?
C7A C6 C8 104.8(7) . . ?
C9A C6 C8 102.5(11) . . ?
C1 C6 C8 107.2(7) . . ?
C13A C10 C12A 116.1(7) . . ?
C13A C10 C2 104.7(6) . . ?
C12A C10 C2 113.4(7) . . ?
C12 C10 C2 117.2(7) . . ?
C12 C10 C11 106.3(8) . . ?
C2 C10 C11 114.0(6) . . ?
C13A C10 C11A 110.1(8) . . ?
C12A C10 C11A 105.1(8) . . ?
C2 C10 C11A 107.1(6) . . ?
C12 C10 C13 105.3(7) . . ?
C2 C10 C13 110.8(6) . . ?
C11 C10 C13 101.8(7) . . ?
C17 C14 C4 112.4(4) . . ?
C17 C14 C15 110.4(5) . . ?
C4 C14 C15 113.9(5) . . ?
C17 C14 C16 107.6(5) . . ?
C4 C14 C16 104.5(5) . . ?
C15 C14 C16 107.6(6) . . ?
C23 C18 C19 119.1(10) . . ?
C23 C18 Fe02 71.9(6) . . ?
C19 C18 Fe02 72.3(6) . . ?
C23A C18A C19A 123.0(16) . . ?
C23A C18A Fe02 73.3(10) . . ?
C19A C18A Fe02 68.3(9) . . ?
C20 C19 C18 120.1(9) . . ?
C20 C19 Fe02 71.6(5) . . ?
C18 C19 Fe02 69.5(6) . . ?
C18A C19A C20A 120.1(14) . . ?
C18A C19A Fe02 70.6(9) . . ?
C20A C19A Fe02 69.3(8) . . ?
C21 C20 C19 121.5(9) . . ?
C21 C20 Fe02 71.1(6) . . ?
C19 C20 Fe02 71.1(5) . . ?
C21A C20A C19A 117.6(15) . . ?
C21A C20A Fe02 69.2(10) . . ?
C19A C20A Fe02 68.9(8) . . ?
C20 C21 C22 118.9(11) . . ?
C20 C21 Fe02 71.9(7) . . ?
C22 C21 Fe02 70.5(6) . . ?
C20A C21A C22A 122.0(18) . . ?
C20A C21A Fe02 69.9(10) . . ?
C22A C21A Fe02 70.0(11) . . ?
C23 C22 C21 119.7(11) . . ?
C23 C22 Fe02 70.9(6) . . ?
C21 C22 Fe02 70.9(7) . . ?
C21A C22A C23A 121.0(18) . . ?
C21A C22A Fe02 68.7(11) . . ?
C23A C22A Fe02 73.1(11) . . ?
C22 C23 C18 120.6(11) . . ?
C22 C23 Fe02 71.3(7) . . ?
C18 C23 Fe02 70.1(6) . . ?
C18A C23A C22A 116.0(17) . . ?
C18A C23A Fe02 67.1(9) . . ?
C22A C23A Fe02 66.0(11) . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.143

