# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_neisc20
_database_code_depnum_ccdc_archive 'CCDC 2035206'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_vrf_RINTA01_neisc20             
;
PROBLEM: _B  The value of Rint is greater than 0.18
             Rint given   0.183
RESPONSE: In addition to the two twin-related domains, there were
additional minor domains that appeared to be offset by cracks that
systematically affected the data.
;

_vrf_PLAT020_neisc20             
;
PROBLEM: _G The value of Rint is greater than 0.12 ......... 0.183 
RESPONSE: See above.
;

_vrf_PLAT870_neisc20             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed .. !
RESPONSE: The refinement stalled at R1 = 0.122, at which point twin
modeling was required. After the non-merohedral twin law,
[ 1 -0.723 -0.290 / 0 1 0 / 0 0 1 ], a 180 degree rotation about
reciprocal lattice [100], was determined, the data were re-integrated,
and a new absorption correction was applied. There were 6012 unique
reflections solely in the first component, 6019 unique reflections
solely in the second component, and 3318 unique overlapping reflections.
The mass ratio of the two components refined to 0.523(2):468(2).
;

_vrf_PLAT931_neisc20             
;
PROBLEM: _G Found Twin Law ( 1 0  1)[       ] Estimated BASF .. 0.42 
RESPONSE: The refinement stalled at R1 = 0.122, at which point twin
modeling was required. After the non-merohedral twin law,
[ 1 -0.723 -0.290 / 0 1 0 / 0 0 1 ], a 180 degree rotation about
reciprocal lattice [100], was determined, the data were re-integrated,
and a new absorption correction was applied. There were 6012 unique
reflections solely in the first component, 6019 unique reflections
solely in the second component, and 3318 unique overlapping reflections.
The mass ratio of the two components refined to 0.523(2):468(2).
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            neisc20
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H49 Br Fe P4'
_chemical_formula_sum            'C60 H49 Br Fe P4'
_chemical_formula_weight         1029.63

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8690(12)
_cell_length_b                   12.0085(14)
_cell_length_c                   20.318(2)
_cell_angle_alpha                80.274(2)
_cell_angle_beta                 76.661(2)
_cell_angle_gamma                65.621(2)
_cell_volume                     2342.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4073
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.77

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.353
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74820
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8494
_reflns_number_gt                5584
_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       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
The refinement stalled at R1 = 0.122, at which point twin modeling
was required. After the non-merohedral twin law,
[ 1 -0.723 -0.290 / 0 1 0 / 0 0 1 ], a 180 degree rotation about
reciprocal lattice [100], was determined, the data were re-integrated,
and a new absorption correction was applied. There were 6012 unique
reflections solely in the first component, 6019 unique reflections
solely in the second component, and 3318 unique overlapping reflections.
The mass ratio of the two components refined to 0.523(2):468(2).
  
The hyrido ligand was found from the difference Fourier map 
and refined freely. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+1.9446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8494
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67960(9) 0.28447(9) 0.73682(5) 0.0156(2) Uani 1 1 d . . . . .
H1 H 0.806(6) 0.241(6) 0.756(3) 0.029(18) Uiso 1 1 d . . . . .
Br1 Br 0.45470(7) 0.37155(7) 0.69494(4) 0.01966(18) Uani 1 1 d . . . . .
P1 P 0.58961(18) 0.35082(16) 0.84020(9) 0.0157(4) Uani 1 1 d . . . . .
P2 P 0.69853(18) 0.46473(16) 0.71224(9) 0.0168(4) Uani 1 1 d . . . . .
P3 P 0.80242(18) 0.20362(16) 0.63953(9) 0.0169(4) Uani 1 1 d . . . . .
P4 P 0.67009(18) 0.10058(16) 0.76276(9) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.5224(7) 0.5186(6) 0.8332(3) 0.0180(16) Uani 1 1 d . . . . .
C2 C 0.4328(7) 0.5925(6) 0.8842(4) 0.0235(17) Uani 1 1 d . . . . .
H2 H 0.4002 0.5551 0.9257 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3903(7) 0.7183(6) 0.8761(4) 0.0218(16) Uani 1 1 d . . . . .
H3 H 0.3322 0.7674 0.9119 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4352(7) 0.7718(6) 0.8135(4) 0.0254(17) Uani 1 1 d . . . . .
H4 H 0.4059 0.8585 0.8067 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5201(7) 0.7016(6) 0.7625(4) 0.0226(16) Uani 1 1 d . . . . .
H5 H 0.5474 0.7400 0.7202 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5681(7) 0.5727(6) 0.7715(3) 0.0192(16) Uani 1 1 d . . . . .
C7 C 0.7150(7) 0.3087(6) 0.8964(3) 0.0162(15) Uani 1 1 d . . . . .
C8 C 0.7820(7) 0.1850(6) 0.9154(3) 0.0221(17) Uani 1 1 d . . . . .
H8 H 0.7589 0.1264 0.9005 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8821(7) 0.1450(7) 0.9559(4) 0.0295(18) Uani 1 1 d . . . . .
H9 H 0.9284 0.0599 0.9678 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9129(7) 0.2308(7) 0.9784(3) 0.0254(17) Uani 1 1 d . . . . .
H10 H 0.9802 0.2046 1.0065 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8491(7) 0.3510(7) 0.9611(4) 0.0256(18) Uani 1 1 d . . . . .
H11 H 0.8716 0.4089 0.9771 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7500(7) 0.3914(7) 0.9200(3) 0.0220(17) Uani 1 1 d . . . . .
H12 H 0.7061 0.4767 0.9079 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4446(7) 0.3302(6) 0.9007(3) 0.0183(16) Uani 1 1 d . . . . .
C14 C 0.4432(8) 0.2985(6) 0.9700(4) 0.0231(17) Uani 1 1 d . . . . .
H14 H 0.5244 0.2782 0.9875 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3271(7) 0.2960(7) 1.0135(4) 0.0257(17) Uani 1 1 d . . . . .
H15 H 0.3294 0.2717 1.0603 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2069(8) 0.3286(7) 0.9894(4) 0.0278(18) Uani 1 1 d . . . . .
H16 H 0.1262 0.3275 1.0195 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2054(8) 0.3625(7) 0.9217(4) 0.0269(18) Uani 1 1 d . . . . .
H17 H 0.1224 0.3864 0.9052 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3235(7) 0.3625(6) 0.8766(4) 0.0246(17) Uani 1 1 d . . . . .
H18 H 0.3213 0.3844 0.8296 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8504(7) 0.4826(6) 0.7286(3) 0.0179(15) Uani 1 1 d . . . . .
C20 C 0.8612(8) 0.5965(7) 0.7130(4) 0.0267(18) Uani 1 1 d . . . . .
H20 H 0.7909 0.6638 0.6942 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9727(8) 0.6119(7) 0.7245(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.9794 0.6895 0.7131 0.040 Uiso 1 1 calc R U . . .
C22 C 1.0749(8) 0.5158(7) 0.7524(4) 0.0304(19) Uani 1 1 d . . . . .
H22 H 1.1515 0.5271 0.7604 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0650(7) 0.4028(7) 0.7685(4) 0.0256(18) Uani 1 1 d . . . . .
H23 H 1.1358 0.3358 0.7871 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9518(8) 0.3872(7) 0.7575(4) 0.0251(17) Uani 1 1 d . . . . .
H24 H 0.9442 0.3101 0.7700 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6789(7) 0.5562(6) 0.6295(3) 0.0197(16) Uani 1 1 d . . . . .
C26 C 0.5488(7) 0.6265(6) 0.6134(4) 0.0218(16) Uani 1 1 d . . . . .
H26 H 0.4689 0.6264 0.6446 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5370(8) 0.6964(6) 0.5519(4) 0.0241(17) Uani 1 1 d . . . . .
H27 H 0.4483 0.7480 0.5424 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6502(8) 0.6927(6) 0.5046(4) 0.0250(17) Uani 1 1 d . . . . .
H28 H 0.6404 0.7384 0.4618 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7783(8) 0.6222(6) 0.5195(4) 0.0247(17) Uani 1 1 d . . . . .
H29 H 0.8574 0.6211 0.4873 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7938(8) 0.5519(6) 0.5817(4) 0.0237(17) Uani 1 1 d . . . . .
H30 H 0.8829 0.5014 0.5911 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7411(7) 0.0890(6) 0.6248(3) 0.0171(15) Uani 1 1 d . . . . .
C32 C 0.7569(7) 0.0503(6) 0.5614(3) 0.0187(16) Uani 1 1 d . . . . .
H32 H 0.7974 0.0859 0.5217 0.022 Uiso 1 1 calc R U . . .
C33 C 0.7129(7) -0.0405(6) 0.5570(4) 0.0238(17) Uani 1 1 d . . . . .
H33 H 0.7220 -0.0669 0.5139 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6555(7) -0.0932(6) 0.6153(4) 0.0227(17) Uani 1 1 d . . . . .
H34 H 0.6263 -0.1562 0.6121 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6407(7) -0.0543(6) 0.6784(4) 0.0223(17) Uani 1 1 d . . . . .
H35 H 0.6023 -0.0912 0.7183 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6820(7) 0.0386(6) 0.6831(3) 0.0175(15) Uani 1 1 d . . . . .
C37 C 0.8101(7) 0.2835(6) 0.5546(4) 0.0201(16) Uani 1 1 d . . . . .
C38 C 0.6869(7) 0.3605(6) 0.5330(3) 0.0173(15) Uani 1 1 d . . . . .
H38 H 0.6020 0.3741 0.5632 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6884(8) 0.4163(7) 0.4687(3) 0.0237(17) Uani 1 1 d . . . . .
H39 H 0.6038 0.4683 0.4546 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8096(8) 0.3991(7) 0.4235(4) 0.0266(18) Uani 1 1 d . . . . .
H40 H 0.8088 0.4402 0.3792 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9327(8) 0.3211(7) 0.4436(4) 0.0304(19) Uani 1 1 d . . . . .
H41 H 1.0168 0.3065 0.4126 0.036 Uiso 1 1 calc R U . . .
C42 C 0.9329(7) 0.2638(6) 0.5096(4) 0.0225(17) Uani 1 1 d . . . . .
H42 H 1.0173 0.2114 0.5236 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9849(7) 0.1099(6) 0.6408(3) 0.0181(16) Uani 1 1 d . . . . .
C44 C 1.0687(8) 0.1665(7) 0.6482(3) 0.0269(18) Uani 1 1 d . . . . .
H44 H 1.0303 0.2523 0.6523 0.032 Uiso 1 1 calc R U . . .
C45 C 1.2060(8) 0.1014(8) 0.6496(4) 0.036(2) Uani 1 1 d . . . . .
H45 H 1.2619 0.1424 0.6537 0.044 Uiso 1 1 calc R U . . .
C46 C 1.2622(8) -0.0238(8) 0.6450(4) 0.041(2) Uani 1 1 d . . . . .
H46 H 1.3565 -0.0696 0.6472 0.049 Uiso 1 1 calc R U . . .
C47 C 1.1822(8) -0.0821(8) 0.6374(4) 0.036(2) Uani 1 1 d . . . . .
H47 H 1.2210 -0.1683 0.6342 0.044 Uiso 1 1 calc R U . . .
C48 C 1.0439(7) -0.0152(7) 0.6343(4) 0.0267(18) Uani 1 1 d . . . . .
H48 H 0.9895 -0.0557 0.6277 0.032 Uiso 1 1 calc R U . . .
C49 C 0.8123(7) -0.0267(6) 0.7978(4) 0.0222(17) Uani 1 1 d . . . . .
C50 C 0.9302(7) -0.0129(7) 0.8008(3) 0.0244(17) Uani 1 1 d . . . . .
H50 H 0.9358 0.0647 0.7866 0.029 Uiso 1 1 calc R U . . .
C51 C 1.0414(8) -0.1085(7) 0.8238(4) 0.034(2) Uani 1 1 d . . . . .
H51 H 1.1221 -0.0968 0.8250 0.041 Uiso 1 1 calc R U . . .
C52 C 1.0325(9) -0.2206(7) 0.8446(4) 0.038(2) Uani 1 1 d . . . . .
H52 H 1.1084 -0.2873 0.8596 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9165(8) -0.2367(7) 0.8440(4) 0.033(2) Uani 1 1 d . . . . .
H53 H 0.9108 -0.3138 0.8600 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8049(8) -0.1413(6) 0.8202(4) 0.0280(18) Uani 1 1 d . . . . .
H54 H 0.7247 -0.1539 0.8191 0.034 Uiso 1 1 calc R U . . .
C55 C 0.5175(7) 0.0799(6) 0.8147(3) 0.0190(16) Uani 1 1 d . . . . .
C56 C 0.4008(7) 0.1112(6) 0.7869(4) 0.0199(16) Uani 1 1 d . . . . .
H56 H 0.4007 0.1424 0.7407 0.024 Uiso 1 1 calc R U . . .
C57 C 0.2846(7) 0.0973(6) 0.8260(4) 0.0239(17) Uani 1 1 d . . . . .
H57 H 0.2064 0.1171 0.8061 0.029 Uiso 1 1 calc R U . . .
C58 C 0.2818(8) 0.0546(7) 0.8938(4) 0.0316(19) Uani 1 1 d . . . . .
H58 H 0.2015 0.0459 0.9204 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3943(8) 0.0250(6) 0.9225(4) 0.0273(18) Uani 1 1 d . . . . .
H59 H 0.3917 -0.0046 0.9690 0.033 Uiso 1 1 calc R U . . .
C60 C 0.5137(8) 0.0377(6) 0.8845(4) 0.0245(17) Uani 1 1 d . . . . .
H60 H 0.5909 0.0184 0.9051 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.221(2) . ?
Fe1 P4 2.222(2) . ?
Fe1 P1 2.231(2) . ?
Fe1 P3 2.234(2) . ?
Fe1 Br1 2.5183(11) . ?
Fe1 H1 1.38(6) . ?
P1 C1 1.830(7) . ?
P1 C7 1.837(7) . ?
P1 C13 1.839(7) . ?
P2 C6 1.833(7) . ?
P2 C25 1.851(7) . ?
P2 C19 1.858(7) . ?
P3 C37 1.829(7) . ?
P3 C43 1.836(7) . ?
P3 C31 1.848(7) . ?
P4 C55 1.836(7) . ?
P4 C36 1.850(7) . ?
P4 C49 1.850(7) . ?
C1 C2 1.393(10) . ?
C1 C6 1.395(9) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(9) . ?
C5 H5 0.9500 . ?
C7 C12 1.384(9) . ?
C7 C8 1.389(9) . ?
C8 C9 1.393(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.342(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.372(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(9) . ?
C19 C20 1.397(9) . ?
C20 C21 1.374(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.382(9) . ?
C25 C26 1.398(9) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.383(9) . ?
C31 C32 1.392(9) . ?
C32 C33 1.382(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(9) . ?
C35 H35 0.9500 . ?
C37 C42 1.387(10) . ?
C37 C38 1.397(9) . ?
C38 C39 1.364(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.384(9) . ?
C43 C44 1.387(10) . ?
C44 C45 1.373(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.374(10) . ?
C49 C54 1.402(9) . ?
C50 C51 1.390(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.355(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.391(9) . ?
C55 C60 1.421(9) . ?
C56 C57 1.385(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.402(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P4 177.37(8) . . ?
P2 Fe1 P1 83.26(7) . . ?
P4 Fe1 P1 96.66(8) . . ?
P2 Fe1 P3 97.16(8) . . ?
P4 Fe1 P3 82.48(7) . . ?
P1 Fe1 P3 170.57(7) . . ?
P2 Fe1 Br1 90.70(6) . . ?
P4 Fe1 Br1 91.93(6) . . ?
P1 Fe1 Br1 95.37(6) . . ?
P3 Fe1 Br1 94.05(6) . . ?
P2 Fe1 H1 86(3) . . ?
P4 Fe1 H1 91(3) . . ?
P1 Fe1 H1 87(3) . . ?
P3 Fe1 H1 84(3) . . ?
Br1 Fe1 H1 176(3) . . ?
C1 P1 C7 102.5(3) . . ?
C1 P1 C13 98.3(3) . . ?
C7 P1 C13 100.4(3) . . ?
C1 P1 Fe1 109.2(2) . . ?
C7 P1 Fe1 114.4(2) . . ?
C13 P1 Fe1 128.3(2) . . ?
C6 P2 C25 102.0(3) . . ?
C6 P2 C19 97.4(3) . . ?
C25 P2 C19 100.1(3) . . ?
C6 P2 Fe1 108.7(2) . . ?
C25 P2 Fe1 124.2(2) . . ?
C19 P2 Fe1 120.0(2) . . ?
C37 P3 C43 101.5(3) . . ?
C37 P3 C31 99.5(3) . . ?
C43 P3 C31 101.7(3) . . ?
C37 P3 Fe1 127.3(2) . . ?
C43 P3 Fe1 115.2(2) . . ?
C31 P3 Fe1 107.9(2) . . ?
C55 P4 C36 101.1(3) . . ?
C55 P4 C49 102.6(3) . . ?
C36 P4 C49 100.1(3) . . ?
C55 P4 Fe1 121.9(2) . . ?
C36 P4 Fe1 108.2(2) . . ?
C49 P4 Fe1 119.4(2) . . ?
C2 C1 C6 119.6(6) . . ?
C2 C1 P1 125.0(5) . . ?
C6 C1 P1 115.4(5) . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.2(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.4(6) . . ?
C1 C6 P2 115.0(5) . . ?
C5 C6 P2 126.4(5) . . ?
C12 C7 C8 117.6(6) . . ?
C12 C7 P1 124.6(5) . . ?
C8 C7 P1 117.8(5) . . ?
C7 C8 C9 121.4(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.8(7) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 118.2(7) . . ?
C18 C13 P1 117.1(5) . . ?
C14 C13 P1 124.3(5) . . ?
C15 C14 C13 121.5(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.7(7) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 118.7(6) . . ?
C24 C19 P2 121.8(5) . . ?
C20 C19 P2 119.5(5) . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.5(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.5(7) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C30 C25 C26 119.1(7) . . ?
C30 C25 P2 119.9(5) . . ?
C26 C25 P2 120.9(5) . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.7(7) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C36 C31 C32 121.2(6) . . ?
C36 C31 P3 114.4(5) . . ?
C32 C31 P3 124.3(5) . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.1(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C31 C36 C35 119.3(6) . . ?
C31 C36 P4 115.3(5) . . ?
C35 C36 P4 125.4(5) . . ?
C42 C37 C38 119.1(6) . . ?
C42 C37 P3 122.3(5) . . ?
C38 C37 P3 118.5(5) . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 119.1(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.1(7) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 117.9(7) . . ?
C48 C43 P3 123.3(5) . . ?
C44 C43 P3 118.8(5) . . ?
C45 C44 C43 121.6(7) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 119.7(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.0(7) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.8(7) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C54 118.0(7) . . ?
C50 C49 P4 120.8(6) . . ?
C54 C49 P4 121.1(6) . . ?
C49 C50 C51 122.2(7) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 118.7(8) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.8(7) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 119.5(7) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C56 C55 C60 118.8(6) . . ?
C56 C55 P4 120.2(5) . . ?
C60 C55 P4 120.9(5) . . ?
C57 C56 C55 120.6(7) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.5(7) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 120.0(7) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 121.1(7) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C55 119.0(7) . . ?
C59 C60 H60 120.5 . . ?
C55 C60 H60 120.5 . . ?

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
C7 P1 C1 C2 -73.5(6) . . . . ?
C13 P1 C1 C2 29.2(7) . . . . ?
Fe1 P1 C1 C2 164.8(5) . . . . ?
C7 P1 C1 C6 105.8(5) . . . . ?
C13 P1 C1 C6 -151.5(5) . . . . ?
Fe1 P1 C1 C6 -15.9(6) . . . . ?
C6 C1 C2 C3 -1.7(10) . . . . ?
P1 C1 C2 C3 177.6(5) . . . . ?
C1 C2 C3 C4 2.6(10) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
P1 C1 C6 C5 179.8(5) . . . . ?
C2 C1 C6 P2 174.1(5) . . . . ?
P1 C1 C6 P2 -5.2(7) . . . . ?
C4 C5 C6 C1 2.4(10) . . . . ?
C4 C5 C6 P2 -171.9(6) . . . . ?
C25 P2 C6 C1 157.1(5) . . . . ?
C19 P2 C6 C1 -100.9(5) . . . . ?
Fe1 P2 C6 C1 24.3(6) . . . . ?
C25 P2 C6 C5 -28.4(7) . . . . ?
C19 P2 C6 C5 73.6(7) . . . . ?
Fe1 P2 C6 C5 -161.2(6) . . . . ?
C1 P1 C7 C12 -4.8(7) . . . . ?
C13 P1 C7 C12 -105.8(6) . . . . ?
Fe1 P1 C7 C12 113.3(6) . . . . ?
C1 P1 C7 C8 176.9(6) . . . . ?
C13 P1 C7 C8 75.8(6) . . . . ?
Fe1 P1 C7 C8 -65.1(6) . . . . ?
C12 C7 C8 C9 -0.9(10) . . . . ?
P1 C7 C8 C9 177.6(5) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C8 C9 C10 C11 -0.8(11) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
C8 C7 C12 C11 0.0(10) . . . . ?
P1 C7 C12 C11 -178.3(5) . . . . ?
C10 C11 C12 C7 0.4(11) . . . . ?
C1 P1 C13 C18 71.3(6) . . . . ?
C7 P1 C13 C18 175.8(5) . . . . ?
Fe1 P1 C13 C18 -51.3(6) . . . . ?
C1 P1 C13 C14 -100.9(6) . . . . ?
C7 P1 C13 C14 3.6(7) . . . . ?
Fe1 P1 C13 C14 136.5(5) . . . . ?
C18 C13 C14 C15 1.5(10) . . . . ?
P1 C13 C14 C15 173.7(6) . . . . ?
C13 C14 C15 C16 -1.9(11) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 1.2(11) . . . . ?
C14 C13 C18 C17 0.1(10) . . . . ?
P1 C13 C18 C17 -172.6(6) . . . . ?
C16 C17 C18 C13 -1.5(11) . . . . ?
C6 P2 C19 C24 115.0(6) . . . . ?
C25 P2 C19 C24 -141.3(6) . . . . ?
Fe1 P2 C19 C24 -1.6(7) . . . . ?
C6 P2 C19 C20 -63.4(6) . . . . ?
C25 P2 C19 C20 40.3(6) . . . . ?
Fe1 P2 C19 C20 180.0(5) . . . . ?
C24 C19 C20 C21 1.7(11) . . . . ?
P2 C19 C20 C21 -179.8(6) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 0.3(12) . . . . ?
C21 C22 C23 C24 -0.9(11) . . . . ?
C20 C19 C24 C23 -2.3(10) . . . . ?
P2 C19 C24 C23 179.3(6) . . . . ?
C22 C23 C24 C19 2.0(11) . . . . ?
C6 P2 C25 C30 138.3(6) . . . . ?
C19 P2 C25 C30 38.5(6) . . . . ?
Fe1 P2 C25 C30 -98.8(6) . . . . ?
C6 P2 C25 C26 -44.1(6) . . . . ?
C19 P2 C25 C26 -144.0(5) . . . . ?
Fe1 P2 C25 C26 78.7(6) . . . . ?
C30 C25 C26 C27 -4.0(10) . . . . ?
P2 C25 C26 C27 178.4(5) . . . . ?
C25 C26 C27 C28 3.9(10) . . . . ?
C26 C27 C28 C29 -2.8(10) . . . . ?
C27 C28 C29 C30 1.7(10) . . . . ?
C26 C25 C30 C29 3.0(10) . . . . ?
P2 C25 C30 C29 -179.4(5) . . . . ?
C28 C29 C30 C25 -1.9(10) . . . . ?
C37 P3 C31 C36 -160.1(5) . . . . ?
C43 P3 C31 C36 96.0(5) . . . . ?
Fe1 P3 C31 C36 -25.6(5) . . . . ?
C37 P3 C31 C32 22.7(6) . . . . ?
C43 P3 C31 C32 -81.2(6) . . . . ?
Fe1 P3 C31 C32 157.2(5) . . . . ?
C36 C31 C32 C33 -0.2(10) . . . . ?
P3 C31 C32 C33 176.8(5) . . . . ?
C31 C32 C33 C34 -0.9(10) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C33 C34 C35 C36 0.7(11) . . . . ?
C32 C31 C36 C35 1.5(10) . . . . ?
P3 C31 C36 C35 -175.8(5) . . . . ?
C32 C31 C36 P4 179.7(5) . . . . ?
P3 C31 C36 P4 2.5(7) . . . . ?
C34 C35 C36 C31 -1.7(10) . . . . ?
C34 C35 C36 P4 -179.8(5) . . . . ?
C55 P4 C36 C31 151.0(5) . . . . ?
C49 P4 C36 C31 -103.8(5) . . . . ?
Fe1 P4 C36 C31 21.9(6) . . . . ?
C55 P4 C36 C35 -30.8(7) . . . . ?
C49 P4 C36 C35 74.3(6) . . . . ?
Fe1 P4 C36 C35 -160.0(5) . . . . ?
C43 P3 C37 C42 1.0(7) . . . . ?
C31 P3 C37 C42 -103.1(6) . . . . ?
Fe1 P3 C37 C42 135.6(5) . . . . ?
C43 P3 C37 C38 176.5(5) . . . . ?
C31 P3 C37 C38 72.4(6) . . . . ?
Fe1 P3 C37 C38 -48.9(6) . . . . ?
C42 C37 C38 C39 -0.7(10) . . . . ?
P3 C37 C38 C39 -176.3(5) . . . . ?
C37 C38 C39 C40 -0.2(11) . . . . ?
C38 C39 C40 C41 1.5(11) . . . . ?
C39 C40 C41 C42 -1.8(11) . . . . ?
C38 C37 C42 C41 0.3(10) . . . . ?
P3 C37 C42 C41 175.8(5) . . . . ?
C40 C41 C42 C37 1.0(11) . . . . ?
C37 P3 C43 C48 -104.6(6) . . . . ?
C31 P3 C43 C48 -2.2(7) . . . . ?
Fe1 P3 C43 C48 114.2(6) . . . . ?
C37 P3 C43 C44 74.9(6) . . . . ?
C31 P3 C43 C44 177.3(5) . . . . ?
Fe1 P3 C43 C44 -66.3(6) . . . . ?
C48 C43 C44 C45 -0.5(11) . . . . ?
P3 C43 C44 C45 179.9(6) . . . . ?
C43 C44 C45 C46 -1.4(11) . . . . ?
C44 C45 C46 C47 1.7(12) . . . . ?
C45 C46 C47 C48 -0.1(12) . . . . ?
C44 C43 C48 C47 2.1(11) . . . . ?
P3 C43 C48 C47 -178.4(6) . . . . ?
C46 C47 C48 C43 -1.8(12) . . . . ?
C55 P4 C49 C50 -145.9(6) . . . . ?
C36 P4 C49 C50 110.1(6) . . . . ?
Fe1 P4 C49 C50 -7.5(7) . . . . ?
C55 P4 C49 C54 36.2(7) . . . . ?
C36 P4 C49 C54 -67.8(6) . . . . ?
Fe1 P4 C49 C54 174.6(5) . . . . ?
C54 C49 C50 C51 1.2(11) . . . . ?
P4 C49 C50 C51 -176.8(6) . . . . ?
C49 C50 C51 C52 -0.4(12) . . . . ?
C50 C51 C52 C53 -1.2(12) . . . . ?
C51 C52 C53 C54 2.1(12) . . . . ?
C52 C53 C54 C49 -1.2(12) . . . . ?
C50 C49 C54 C53 -0.4(11) . . . . ?
P4 C49 C54 C53 177.6(6) . . . . ?
C36 P4 C55 C56 -44.5(6) . . . . ?
C49 P4 C55 C56 -147.7(6) . . . . ?
Fe1 P4 C55 C56 75.3(6) . . . . ?
C36 P4 C55 C60 138.6(6) . . . . ?
C49 P4 C55 C60 35.5(6) . . . . ?
Fe1 P4 C55 C60 -101.5(5) . . . . ?
C60 C55 C56 C57 -2.3(10) . . . . ?
P4 C55 C56 C57 -179.2(5) . . . . ?
C55 C56 C57 C58 1.5(10) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C58 C59 C60 C55 -1.2(11) . . . . ?
C56 C55 C60 C59 2.2(10) . . . . ?
P4 C55 C60 C59 179.0(5) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.144



