# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_2b
_database_code_depnum_ccdc_archive 'CCDC 1851551'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT870_2b                  
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: See response below to alert PLAT931.
;

_vrf_PLAT931_2b                  
;
PROBLEM: _G Found Twin Law ( 1 0 -1)[       ] Estimated BASF .. 0.37 
RESPONSE: The refinement stalled at R1 = 0.116, at which point twin
modeling was required. After the non-merohedral twin law,
[ 0.66 0 -0.34 / 0 -1 0 / -1.66 0 -0.66 ], a 180 degree rotation about
reciprocal lattice [-1 0 1], was determined, the data were re-integrated,
and a new absorption correction was applied. There were 12232 unique
reflections solely in the first component, 12121 unique reflections
solely in the second component, and 7304 unique overlapping reflections.
The mass ratio of the two components refined to 0.6111(8):0.3889(8).
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            neisc35
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H74 Fe4 O4, 2(C4 H8 O), C5 H12'
_chemical_formula_sum            'C71 H102 Fe4 O6'
_chemical_formula_weight         1274.92

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

_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                   12.2994(11)
_cell_length_b                   22.698(2)
_cell_length_c                   23.587(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.1880(19)
_cell_angle_gamma                90
_cell_volume                     6500.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3912
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.97

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'TWINABS-2012/1 (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            403100
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         27.946
_diffrn_reflns_theta_full        27.878
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15554
_reflns_number_gt                11514
_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, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
The refinement stalled at R1 = 0.116, at which point twin
modeling was required. After the non-merohedral twin law,
[ 0.66 0 -0.34 / 0 -1 0 / -1.66 0 -0.66 ], a 180 degree rotation about
reciprocal lattice [-1 0 1], was determined, the data were re-integrated,
and a new absorption correction was applied. There were 12232 unique
reflections solely in the first component, 12121 unique reflections
solely in the second component, and 7304 unique overlapping reflections.
The mass ratio of the two components refined to 0.6111(8):0.3889(8). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+6.3300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15554
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Fe1 Fe 0.29233(3) 0.32749(2) 0.63179(2) 0.01577(10) Uani 1 1 d . . . . .
Fe2 Fe 0.09340(3) 0.29838(2) 0.60503(2) 0.01592(10) Uani 1 1 d . . . . .
Fe3 Fe 0.23264(3) 0.22590(2) 0.63792(2) 0.01552(10) Uani 1 1 d . . . . .
Fe4 Fe 0.18395(3) 0.29415(2) 0.70832(2) 0.01533(10) Uani 1 1 d . . . . .
C1 C 0.1779(2) 0.36853(13) 0.56215(14) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.2046(3) 0.35675(14) 0.50698(15) 0.0237(7) Uani 1 1 d . . . . .
H2 H 0.228247 0.318194 0.499063 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1978(3) 0.39909(14) 0.46389(15) 0.0253(7) Uani 1 1 d . . . . .
H3 H 0.218164 0.388914 0.427938 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1619(3) 0.45595(14) 0.47243(14) 0.0225(7) Uani 1 1 d . . . . .
C5 C 0.1345(2) 0.46897(13) 0.52589(14) 0.0196(6) Uani 1 1 d . . . . .
H5 H 0.109649 0.507459 0.533134 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1427(2) 0.42662(13) 0.56907(14) 0.0186(6) Uani 1 1 d . . . . .
H6 H 0.123513 0.437559 0.605071 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3909(2) 0.25609(13) 0.60952(14) 0.0195(6) Uani 1 1 d . . . . .
C8 C 0.3853(3) 0.22896(13) 0.55540(14) 0.0209(7) Uani 1 1 d . . . . .
H8 H 0.318390 0.231896 0.529133 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4725(3) 0.19803(14) 0.53826(15) 0.0240(7) Uani 1 1 d . . . . .
H9 H 0.463147 0.179920 0.501490 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5732(3) 0.19346(13) 0.57448(15) 0.0231(7) Uani 1 1 d . . . . .
C11 C 0.5834(3) 0.22163(14) 0.62724(15) 0.0233(7) Uani 1 1 d . . . . .
H11 H 0.652188 0.220913 0.652158 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4948(3) 0.25088(14) 0.64426(15) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.504861 0.268312 0.681349 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2994(2) 0.36834(13) 0.71866(14) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.4034(3) 0.36591(14) 0.75350(14) 0.0210(7) Uani 1 1 d . . . . .
H14 H 0.445848 0.331053 0.752698 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4475(3) 0.41189(14) 0.78918(14) 0.0230(7) Uani 1 1 d . . . . .
H15 H 0.518525 0.407604 0.811463 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3890(3) 0.46403(13) 0.79264(14) 0.0208(7) Uani 1 1 d . . . . .
C17 C 0.2846(3) 0.46769(13) 0.75964(14) 0.0202(7) Uani 1 1 d . . . . .
H17 H 0.241772 0.502246 0.761548 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2420(3) 0.42155(13) 0.72392(13) 0.0192(6) Uani 1 1 d . . . . .
H18 H 0.170741 0.426057 0.701953 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0793(3) 0.21018(13) 0.57251(14) 0.0207(7) Uani 1 1 d . . . . .
C20 C 0.0122(2) 0.16791(13) 0.59479(14) 0.0195(6) Uani 1 1 d . . . . .
H20 H 0.005901 0.169839 0.634368 0.023 Uiso 1 1 calc R U . . .
C21 C -0.0443(2) 0.12405(14) 0.56164(15) 0.0223(7) Uani 1 1 d . . . . .
H21 H -0.087097 0.096661 0.579133 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0401(3) 0.11914(13) 0.50330(15) 0.0230(7) Uani 1 1 d . . . . .
C23 C 0.0236(3) 0.16072(14) 0.47963(15) 0.0250(7) Uani 1 1 d . . . . .
H23 H 0.027455 0.159221 0.439750 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0813(3) 0.20420(14) 0.51341(14) 0.0227(7) Uani 1 1 d . . . . .
H24 H 0.124273 0.231237 0.495629 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0091(2) 0.31608(13) 0.67910(14) 0.0191(6) Uani 1 1 d . . . . .
C26 C -0.0384(2) 0.37251(14) 0.67214(14) 0.0215(7) Uani 1 1 d . . . . .
H26 H 0.000455 0.402463 0.655614 0.026 Uiso 1 1 calc R U . . .
C27 C -0.1388(3) 0.38682(14) 0.68803(15) 0.0238(7) Uani 1 1 d . . . . .
H27 H -0.166505 0.425773 0.682036 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1996(2) 0.34515(15) 0.71258(14) 0.0220(7) Uani 1 1 d . . . . .
C29 C -0.1559(2) 0.28859(14) 0.72052(14) 0.0214(7) Uani 1 1 d . . . . .
H29 H -0.195310 0.259139 0.737440 0.026 Uiso 1 1 calc R U . . .
C30 C -0.0553(2) 0.27461(14) 0.70401(13) 0.0195(6) Uani 1 1 d . . . . .
H30 H -0.028544 0.235441 0.709720 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2480(3) 0.20791(13) 0.73225(14) 0.0204(6) Uani 1 1 d . . . . .
C32 C 0.3580(3) 0.20462(14) 0.76086(14) 0.0220(7) Uani 1 1 d . . . . .
H32 H 0.408426 0.233912 0.752704 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3962(3) 0.16091(14) 0.80021(14) 0.0245(7) Uani 1 1 d . . . . .
H33 H 0.471065 0.161264 0.818187 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3266(3) 0.11671(13) 0.81364(14) 0.0252(7) Uani 1 1 d . . . . .
C35 C 0.2172(3) 0.11863(14) 0.78742(14) 0.0237(7) Uani 1 1 d . . . . .
H35 H 0.167412 0.089290 0.796212 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1796(3) 0.16300(13) 0.74840(14) 0.0215(7) Uani 1 1 d . . . . .
H36 H 0.103944 0.163065 0.731786 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1542(3) 0.50186(15) 0.42586(15) 0.0298(8) Uani 1 1 d . . . . .
H37A H 0.156234 0.541203 0.443107 0.045 Uiso 1 1 calc R U . . .
H37B H 0.084917 0.496850 0.399300 0.045 Uiso 1 1 calc R U . . .
H37C H 0.216304 0.497401 0.404859 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6666(3) 0.15745(15) 0.55749(18) 0.0335(9) Uani 1 1 d . . . . .
H38A H 0.675083 0.166963 0.517898 0.050 Uiso 1 1 calc R U . . .
H38B H 0.650131 0.115406 0.560282 0.050 Uiso 1 1 calc R U . . .
H38C H 0.735120 0.166688 0.583298 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4371(3) 0.51508(14) 0.82962(16) 0.0277(7) Uani 1 1 d . . . . .
H39A H 0.461416 0.501276 0.868968 0.042 Uiso 1 1 calc R U . . .
H39B H 0.380890 0.545673 0.829708 0.042 Uiso 1 1 calc R U . . .
H39C H 0.500070 0.531357 0.814139 0.042 Uiso 1 1 calc R U . . .
C40 C -0.1014(3) 0.07101(15) 0.46744(17) 0.0353(9) Uani 1 1 d . . . . .
H40A H -0.176996 0.068813 0.475487 0.053 Uiso 1 1 calc R U . . .
H40B H -0.064258 0.033239 0.476899 0.053 Uiso 1 1 calc R U . . .
H40C H -0.102642 0.079692 0.426642 0.053 Uiso 1 1 calc R U . . .
C41 C -0.3104(3) 0.36108(17) 0.72890(17) 0.0337(9) Uani 1 1 d . . . . .
H41A H -0.329805 0.332210 0.756518 0.051 Uiso 1 1 calc R U . . .
H41B H -0.366717 0.360919 0.694460 0.051 Uiso 1 1 calc R U . . .
H41C H -0.306150 0.400400 0.746278 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3696(3) 0.06683(15) 0.85312(15) 0.0342(9) Uani 1 1 d . . . . .
H42A H 0.424091 0.082031 0.884578 0.051 Uiso 1 1 calc R U . . .
H42B H 0.404150 0.037205 0.831564 0.051 Uiso 1 1 calc R U . . .
H42C H 0.308426 0.048818 0.868877 0.051 Uiso 1 1 calc R U . . .
O1 O 0.42868(18) 0.38845(9) 0.61602(10) 0.0242(5) Uani 1 1 d . . . . .
C43 C 0.4880(3) 0.37930(16) 0.56845(17) 0.0350(9) Uani 1 1 d . . . . .
H43A H 0.440636 0.358900 0.536531 0.042 Uiso 1 1 calc R U . . .
H43B H 0.554456 0.355045 0.580682 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5186(5) 0.43730(19) 0.5504(3) 0.0754(19) Uani 1 1 d . . . . .
H44A H 0.466687 0.450255 0.516145 0.090 Uiso 1 1 calc R U . . .
H44B H 0.593708 0.436316 0.540352 0.090 Uiso 1 1 calc R U . . .
C45 C 0.5146(4) 0.47787(19) 0.5983(2) 0.0564(13) Uani 1 1 d . . . . .
H45A H 0.491806 0.517798 0.584205 0.068 Uiso 1 1 calc R U . . .
H45B H 0.587105 0.480423 0.623330 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4292(3) 0.45045(13) 0.62985(16) 0.0272(8) Uani 1 1 d . . . . .
H46A H 0.449254 0.456502 0.671788 0.033 Uiso 1 1 calc R U . . .
H46B H 0.355767 0.468038 0.616913 0.033 Uiso 1 1 calc R U . . .
O2 O -0.06531(17) 0.32263(10) 0.54785(10) 0.0237(5) Uani 1 1 d . . . . .
C47 C -0.1632(3) 0.28910(18) 0.55208(18) 0.0383(9) Uani 1 1 d . . . . .
H47A H -0.177626 0.288682 0.592197 0.046 Uiso 1 1 calc R U . . .
H47B H -0.154938 0.247958 0.539505 0.046 Uiso 1 1 calc R U . . .
C48 C -0.2535(3) 0.3184(2) 0.51439(19) 0.0465(11) Uani 1 1 d . . . . .
H48A H -0.291397 0.346795 0.536414 0.056 Uiso 1 1 calc R U . . .
H48B H -0.307956 0.289097 0.496326 0.056 Uiso 1 1 calc R U . . .
C49 C -0.2014(3) 0.34958(18) 0.46975(17) 0.0366(9) Uani 1 1 d . . . . .
H49A H -0.222192 0.391751 0.467748 0.044 Uiso 1 1 calc R U . . .
H49B H -0.224171 0.331522 0.431491 0.044 Uiso 1 1 calc R U . . .
C50 C -0.0780(3) 0.34237(16) 0.48938(15) 0.0269(7) Uani 1 1 d . . . . .
H50A H -0.047221 0.313035 0.465205 0.032 Uiso 1 1 calc R U . . .
H50B H -0.039480 0.380357 0.486827 0.032 Uiso 1 1 calc R U . . .
O3 O 0.27831(17) 0.12945(9) 0.62692(10) 0.0205(5) Uani 1 1 d . . . . .
C51 C 0.2526(3) 0.09530(13) 0.57484(14) 0.0212(7) Uani 1 1 d . . . . .
H51A H 0.281946 0.114559 0.542780 0.025 Uiso 1 1 calc R U . . .
H51B H 0.172019 0.090345 0.563946 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3085(3) 0.03615(14) 0.58944(16) 0.0259(7) Uani 1 1 d . . . . .
H52A H 0.263475 0.010362 0.610357 0.031 Uiso 1 1 calc R U . . .
H52B H 0.323670 0.015586 0.554522 0.031 Uiso 1 1 calc R U . . .
C53 C 0.4140(3) 0.05479(15) 0.62735(16) 0.0292(8) Uani 1 1 d . . . . .
H53A H 0.469918 0.067678 0.604106 0.035 Uiso 1 1 calc R U . . .
H53B H 0.444734 0.022331 0.653045 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3769(3) 0.10573(14) 0.66134(15) 0.0228(7) Uani 1 1 d . . . . .
H54A H 0.360721 0.091812 0.698883 0.027 Uiso 1 1 calc R U . . .
H54B H 0.435038 0.136245 0.668217 0.027 Uiso 1 1 calc R U . . .
O4 O 0.15355(18) 0.30468(10) 0.79944(10) 0.0240(5) Uani 1 1 d . . . . .
C55 C 0.0903(3) 0.35315(15) 0.81741(15) 0.0268(7) Uani 1 1 d . . . . .
H55A H 0.016117 0.339727 0.823007 0.032 Uiso 1 1 calc R U . . .
H55B H 0.082075 0.385105 0.788476 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1557(3) 0.37396(17) 0.87328(17) 0.0371(9) Uani 1 1 d . . . . .
H56A H 0.107507 0.392280 0.898182 0.044 Uiso 1 1 calc R U . . .
H56B H 0.213289 0.402482 0.866717 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2064(3) 0.31647(16) 0.89933(15) 0.0307(8) Uani 1 1 d . . . . .
H57A H 0.272241 0.323996 0.928506 0.037 Uiso 1 1 calc R U . . .
H57B H 0.152473 0.293047 0.916808 0.037 Uiso 1 1 calc R U . . .
C58 C 0.2364(3) 0.28653(16) 0.84708(15) 0.0296(8) Uani 1 1 d . . . . .
H58A H 0.310676 0.298880 0.840609 0.036 Uiso 1 1 calc R U . . .
H58B H 0.235896 0.243189 0.851716 0.036 Uiso 1 1 calc R U . . .
O5 O 0.3434(3) -0.00010(13) 0.44995(14) 0.0568(8) Uani 1 1 d . . . . .
C59 C 0.2382(5) 0.0190(3) 0.4219(2) 0.0770(18) Uani 1 1 d . . . . .
H59A H 0.187074 0.022992 0.450116 0.092 Uiso 1 1 calc R U . . .
H59B H 0.207071 -0.010172 0.392523 0.092 Uiso 1 1 calc R U . . .
C60 C 0.2521(4) 0.0764(3) 0.3945(3) 0.103(3) Uani 1 1 d . . . . .
H60A H 0.224284 0.108859 0.416355 0.124 Uiso 1 1 calc R U . . .
H60B H 0.212280 0.077106 0.354596 0.124 Uiso 1 1 calc R U . . .
C61 C 0.3739(4) 0.0820(2) 0.3956(2) 0.0589(14) Uani 1 1 d . . . . .
H61A H 0.396475 0.065301 0.360481 0.071 Uiso 1 1 calc R U . . .
H61B H 0.398145 0.123613 0.399848 0.071 Uiso 1 1 calc R U . . .
C62 C 0.4178(3) 0.04676(18) 0.4473(2) 0.0440(11) Uani 1 1 d . . . . .
H62A H 0.491925 0.031318 0.444189 0.053 Uiso 1 1 calc R U . . .
H62B H 0.423476 0.071384 0.482291 0.053 Uiso 1 1 calc R U . . .
O6 O 0.7619(3) 0.03426(18) 0.79344(18) 0.0799(12) Uani 1 1 d . . . . .
C63 C 0.6616(4) 0.0568(3) 0.7671(3) 0.086(2) Uani 1 1 d . . . . .
H63A H 0.624540 0.077258 0.795801 0.103 Uiso 1 1 calc R U . . .
H63B H 0.613344 0.024413 0.750020 0.103 Uiso 1 1 calc R U . . .
C64 C 0.6816(4) 0.0989(3) 0.7215(3) 0.088(2) Uani 1 1 d . . . . .
H64A H 0.655878 0.138860 0.729737 0.105 Uiso 1 1 calc R U . . .
H64B H 0.642508 0.086078 0.683583 0.105 Uiso 1 1 calc R U . . .
C65 C 0.8045(4) 0.0986(2) 0.7224(2) 0.0580(13) Uani 1 1 d . . . . .
H65A H 0.822634 0.094023 0.683211 0.070 Uiso 1 1 calc R U . . .
H65B H 0.838815 0.135268 0.739648 0.070 Uiso 1 1 calc R U . . .
C66 C 0.8412(4) 0.0459(2) 0.7592(2) 0.0609(14) Uani 1 1 d . . . . .
H66A H 0.849974 0.011351 0.734635 0.073 Uiso 1 1 calc R U . . .
H66B H 0.912979 0.053978 0.783481 0.073 Uiso 1 1 calc R U . . .
C67 C 1.0076(5) 0.1582(3) 0.8869(3) 0.0777(17) Uani 1 1 d . . . . .
H67A H 1.085302 0.166479 0.885374 0.117 Uiso 1 1 calc R U . . .
H67B H 0.978466 0.131418 0.855487 0.117 Uiso 1 1 calc R U . . .
H67C H 1.001086 0.139680 0.923738 0.117 Uiso 1 1 calc R U . . .
C68 C 0.9454(6) 0.2129(3) 0.8810(4) 0.113(3) Uani 1 1 d . . . . .
H68A H 0.969340 0.236457 0.916090 0.136 Uiso 1 1 calc R U . . .
H68B H 0.967501 0.234945 0.848488 0.136 Uiso 1 1 calc R U . . .
C69 C 0.8275(4) 0.2107(3) 0.8721(3) 0.0755(18) Uani 1 1 d . . . . .
H69A H 0.805325 0.184726 0.901948 0.091 Uiso 1 1 calc R U . . .
H69B H 0.802970 0.191474 0.834570 0.091 Uiso 1 1 calc R U . . .
C70 C 0.7647(5) 0.2673(2) 0.8727(2) 0.0683(15) Uani 1 1 d . . . . .
H70A H 0.789417 0.295407 0.845302 0.082 Uiso 1 1 calc R U . . .
H70B H 0.780069 0.284960 0.911540 0.082 Uiso 1 1 calc R U . . .
C71 C 0.6411(4) 0.2567(3) 0.8563(2) 0.0724(16) Uani 1 1 d . . . . .
H71A H 0.602502 0.294593 0.852071 0.109 Uiso 1 1 calc R U . . .
H71B H 0.614608 0.233540 0.886436 0.109 Uiso 1 1 calc R U . . .
H71C H 0.626725 0.235088 0.819899 0.109 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 C7 2.139(3) . ?
Fe1 C1 2.193(3) . ?
Fe1 C13 2.238(3) . ?
Fe1 O1 2.250(2) . ?
Fe1 Fe3 2.4311(6) . ?
Fe1 Fe2 2.5156(6) . ?
Fe1 Fe4 2.5251(6) . ?
Fe2 C19 2.141(3) . ?
Fe2 C25 2.206(3) . ?
Fe2 C1 2.230(3) . ?
Fe2 O2 2.256(2) . ?
Fe2 Fe3 2.4118(6) . ?
Fe2 Fe4 2.5138(6) . ?
Fe3 C31 2.240(3) . ?
Fe3 C7 2.264(3) . ?
Fe3 C19 2.266(3) . ?
Fe3 O3 2.285(2) . ?
Fe3 Fe4 2.4152(6) . ?
Fe4 C31 2.151(3) . ?
Fe4 C13 2.191(3) . ?
Fe4 C25 2.207(3) . ?
Fe4 O4 2.252(2) . ?
C1 C6 1.405(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C37 1.506(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.409(5) . ?
C7 C8 1.409(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 C38 1.516(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 C18 1.414(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 C39 1.513(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.405(5) . ?
C19 C20 1.420(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(5) . ?
C22 C40 1.508(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.407(4) . ?
C25 C30 1.417(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 C41 1.517(4) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.412(4) . ?
C31 C32 1.414(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 C42 1.507(5) . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 C46 1.444(4) . ?
O1 C43 1.447(4) . ?
C43 C44 1.452(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.465(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.515(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O2 C50 1.435(4) . ?
O2 C47 1.442(4) . ?
C47 C48 1.466(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.495(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O3 C51 1.444(4) . ?
O3 C54 1.451(4) . ?
C51 C52 1.522(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.514(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C55 1.450(4) . ?
O4 C58 1.451(4) . ?
C55 C56 1.506(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.532(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.504(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O5 C62 1.412(5) . ?
O5 C59 1.423(6) . ?
C59 C60 1.477(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.500(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.487(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O6 C63 1.387(6) . ?
O6 C66 1.388(6) . ?
C63 C64 1.487(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.508(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.506(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.454(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.432(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.499(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.527(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe1 C1 117.32(12) . . ?
C7 Fe1 C13 126.73(12) . . ?
C1 Fe1 C13 115.87(11) . . ?
C7 Fe1 O1 87.62(10) . . ?
C1 Fe1 O1 91.20(10) . . ?
C13 Fe1 O1 88.60(10) . . ?
C7 Fe1 Fe3 58.97(8) . . ?
C1 Fe1 Fe3 106.48(8) . . ?
C13 Fe1 Fe3 107.85(8) . . ?
O1 Fe1 Fe3 146.41(6) . . ?
C7 Fe1 Fe2 107.83(9) . . ?
C1 Fe1 Fe2 56.05(8) . . ?
C13 Fe1 Fe2 103.45(8) . . ?
O1 Fe1 Fe2 147.20(6) . . ?
Fe3 Fe1 Fe2 58.330(17) . . ?
C7 Fe1 Fe4 109.46(8) . . ?
C1 Fe1 Fe4 108.30(8) . . ?
C13 Fe1 Fe4 54.37(8) . . ?
O1 Fe1 Fe4 142.64(6) . . ?
Fe3 Fe1 Fe4 58.290(16) . . ?
Fe2 Fe1 Fe4 59.828(17) . . ?
C19 Fe2 C25 115.64(12) . . ?
C19 Fe2 C1 121.47(12) . . ?
C25 Fe2 C1 122.75(11) . . ?
C19 Fe2 O2 90.07(10) . . ?
C25 Fe2 O2 87.59(10) . . ?
C1 Fe2 O2 88.64(10) . . ?
C19 Fe2 Fe3 59.34(9) . . ?
C25 Fe2 Fe3 105.59(8) . . ?
C1 Fe2 Fe3 105.93(8) . . ?
O2 Fe2 Fe3 149.40(6) . . ?
C19 Fe2 Fe4 108.03(9) . . ?
C25 Fe2 Fe4 55.30(8) . . ?
C1 Fe2 Fe4 107.48(8) . . ?
O2 Fe2 Fe4 142.72(6) . . ?
Fe3 Fe2 Fe4 58.682(17) . . ?
C19 Fe2 Fe1 110.82(9) . . ?
C25 Fe2 Fe1 108.33(8) . . ?
C1 Fe2 Fe1 54.63(8) . . ?
O2 Fe2 Fe1 143.12(6) . . ?
Fe3 Fe2 Fe1 59.082(17) . . ?
Fe4 Fe2 Fe1 60.275(17) . . ?
C31 Fe3 C7 114.14(12) . . ?
C31 Fe3 C19 125.20(11) . . ?
C7 Fe3 C19 120.52(12) . . ?
C31 Fe3 O3 87.41(10) . . ?
C7 Fe3 O3 91.01(9) . . ?
C19 Fe3 O3 87.98(10) . . ?
C31 Fe3 Fe2 112.75(8) . . ?
C7 Fe3 Fe2 107.37(8) . . ?
C19 Fe3 Fe2 54.37(8) . . ?
O3 Fe3 Fe2 142.35(6) . . ?
C31 Fe3 Fe4 54.89(8) . . ?
C7 Fe3 Fe4 109.19(8) . . ?
C19 Fe3 Fe4 107.36(8) . . ?
O3 Fe3 Fe4 141.71(6) . . ?
Fe2 Fe3 Fe4 62.769(18) . . ?
C31 Fe3 Fe1 104.69(8) . . ?
C7 Fe3 Fe1 54.08(7) . . ?
C19 Fe3 Fe1 109.59(8) . . ?
O3 Fe3 Fe1 145.07(5) . . ?
Fe2 Fe3 Fe1 62.587(18) . . ?
Fe4 Fe3 Fe1 62.803(18) . . ?
C31 Fe4 C13 117.81(12) . . ?
C31 Fe4 C25 125.78(12) . . ?
C13 Fe4 C25 116.29(11) . . ?
C31 Fe4 O4 87.47(10) . . ?
C13 Fe4 O4 90.89(10) . . ?
C25 Fe4 O4 88.41(10) . . ?
C31 Fe4 Fe3 58.42(9) . . ?
C13 Fe4 Fe3 110.00(8) . . ?
C25 Fe4 Fe3 105.43(8) . . ?
O4 Fe4 Fe3 145.22(6) . . ?
C31 Fe4 Fe2 112.09(9) . . ?
C13 Fe4 Fe2 104.92(9) . . ?
C25 Fe4 Fe2 55.25(8) . . ?
O4 Fe4 Fe2 143.65(6) . . ?
Fe3 Fe4 Fe2 58.549(18) . . ?
C31 Fe4 Fe1 104.32(9) . . ?
C13 Fe4 Fe1 56.12(8) . . ?
C25 Fe4 Fe1 107.95(8) . . ?
O4 Fe4 Fe1 146.86(6) . . ?
Fe3 Fe4 Fe1 58.907(17) . . ?
Fe2 Fe4 Fe1 59.897(18) . . ?
C6 C1 C2 113.9(3) . . ?
C6 C1 Fe1 119.0(2) . . ?
C2 C1 Fe1 113.1(2) . . ?
C6 C1 Fe2 116.3(2) . . ?
C2 C1 Fe2 118.3(2) . . ?
Fe1 C1 Fe2 69.32(9) . . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C37 121.3(3) . . ?
C3 C4 C37 121.5(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
C12 C7 C8 113.5(3) . . ?
C12 C7 Fe1 114.7(2) . . ?
C8 C7 Fe1 127.3(2) . . ?
C12 C7 Fe3 123.1(2) . . ?
C8 C7 Fe3 102.4(2) . . ?
Fe1 C7 Fe3 66.95(8) . . ?
C9 C8 C7 123.6(3) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C38 121.4(3) . . ?
C9 C10 C38 121.1(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 123.5(3) . . ?
C11 C12 H12 118.2 . . ?
C7 C12 H12 118.2 . . ?
C14 C13 C18 113.7(3) . . ?
C14 C13 Fe4 123.2(2) . . ?
C18 C13 Fe4 110.0(2) . . ?
C14 C13 Fe1 114.7(2) . . ?
C18 C13 Fe1 119.2(2) . . ?
Fe4 C13 Fe1 69.51(9) . . ?
C15 C14 C13 123.6(3) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 C39 121.1(3) . . ?
C15 C16 C39 121.8(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 123.4(3) . . ?
C17 C18 H18 118.3 . . ?
C13 C18 H18 118.3 . . ?
C24 C19 C20 113.9(3) . . ?
C24 C19 Fe2 115.6(2) . . ?
C20 C19 Fe2 121.2(2) . . ?
C24 C19 Fe3 123.1(2) . . ?
C20 C19 Fe3 108.9(2) . . ?
Fe2 C19 Fe3 66.29(9) . . ?
C21 C20 C19 123.1(3) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.0(3) . . ?
C21 C22 C40 121.2(3) . . ?
C23 C22 C40 121.8(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 123.3(3) . . ?
C23 C24 H24 118.3 . . ?
C19 C24 H24 118.3 . . ?
C26 C25 C30 113.8(3) . . ?
C26 C25 Fe2 108.2(2) . . ?
C30 C25 Fe2 124.9(2) . . ?
C26 C25 Fe4 127.4(2) . . ?
C30 C25 Fe4 107.6(2) . . ?
Fe2 C25 Fe4 69.44(9) . . ?
C27 C26 C25 123.6(3) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 C41 120.6(3) . . ?
C29 C28 C41 121.9(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 123.1(3) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C36 C31 C32 113.5(3) . . ?
C36 C31 Fe4 121.2(2) . . ?
C32 C31 Fe4 117.1(2) . . ?
C36 C31 Fe3 116.1(2) . . ?
C32 C31 Fe3 114.0(2) . . ?
Fe4 C31 Fe3 66.69(9) . . ?
C33 C32 C31 123.6(3) . . ?
C33 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 117.7(3) . . ?
C33 C34 C42 121.1(3) . . ?
C35 C34 C42 121.2(3) . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 123.4(3) . . ?
C35 C36 H36 118.3 . . ?
C31 C36 H36 118.3 . . ?
C4 C37 H37A 109.5 . . ?
C4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 O1 C43 109.3(2) . . ?
C46 O1 Fe1 122.56(18) . . ?
C43 O1 Fe1 121.39(19) . . ?
O1 C43 C44 106.5(3) . . ?
O1 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O1 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 107.5(4) . . ?
C43 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C44 C45 C46 103.4(3) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
O1 C46 C45 105.5(3) . . ?
O1 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
O1 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C50 O2 C47 105.5(3) . . ?
C50 O2 Fe2 126.96(18) . . ?
C47 O2 Fe2 118.8(2) . . ?
O2 C47 C48 106.2(3) . . ?
O2 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O2 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 105.9(3) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 C50 104.7(3) . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
O2 C50 C49 106.0(3) . . ?
O2 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C51 O3 C54 109.1(2) . . ?
C51 O3 Fe3 125.90(18) . . ?
C54 O3 Fe3 119.37(17) . . ?
O3 C51 C52 104.6(3) . . ?
O3 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O3 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 101.6(3) . . ?
C53 C52 H52A 111.5 . . ?
C51 C52 H52A 111.5 . . ?
C53 C52 H52B 111.5 . . ?
C51 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
C52 C53 C54 102.9(3) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
O3 C54 C53 106.4(3) . . ?
O3 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
O3 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.6 . . ?
C55 O4 C58 109.4(2) . . ?
C55 O4 Fe4 122.57(19) . . ?
C58 O4 Fe4 120.37(18) . . ?
O4 C55 C56 104.9(3) . . ?
O4 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
O4 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 C57 102.1(3) . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C58 C57 C56 101.2(3) . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
C56 C57 H57B 111.5 . . ?
H57A C57 H57B 109.4 . . ?
O4 C58 C57 105.8(3) . . ?
O4 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
O4 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C62 O5 C59 107.3(3) . . ?
O5 C59 C60 108.2(4) . . ?
O5 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O5 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 C61 104.6(5) . . ?
C59 C60 H60A 110.8 . . ?
C61 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
C61 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
C62 C61 C60 101.5(4) . . ?
C62 C61 H61A 111.5 . . ?
C60 C61 H61A 111.5 . . ?
C62 C61 H61B 111.5 . . ?
C60 C61 H61B 111.5 . . ?
H61A C61 H61B 109.3 . . ?
O5 C62 C61 106.8(4) . . ?
O5 C62 H62A 110.4 . . ?
C61 C62 H62A 110.4 . . ?
O5 C62 H62B 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C63 O6 C66 109.1(4) . . ?
O6 C63 C64 108.8(4) . . ?
O6 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
O6 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 105.6(4) . . ?
C63 C64 H64A 110.6 . . ?
C65 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.8 . . ?
C66 C65 C64 102.6(4) . . ?
C66 C65 H65A 111.2 . . ?
C64 C65 H65A 111.2 . . ?
C66 C65 H65B 111.2 . . ?
C64 C65 H65B 111.2 . . ?
H65A C65 H65B 109.2 . . ?
O6 C66 C65 108.2(4) . . ?
O6 C66 H66A 110.1 . . ?
C65 C66 H66A 110.1 . . ?
O6 C66 H66B 110.1 . . ?
C65 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C67 119.4(6) . . ?
C69 C68 H68A 107.5 . . ?
C67 C68 H68A 107.5 . . ?
C69 C68 H68B 107.5 . . ?
C67 C68 H68B 107.5 . . ?
H68A C68 H68B 107.0 . . ?
C68 C69 C70 118.7(6) . . ?
C68 C69 H69A 107.6 . . ?
C70 C69 H69A 107.6 . . ?
C68 C69 H69B 107.6 . . ?
C70 C69 H69B 107.6 . . ?
H69A C69 H69B 107.1 . . ?
C69 C70 C71 110.9(5) . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

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
C6 C1 C2 C3 0.7(5) . . . . ?
Fe1 C1 C2 C3 -139.1(3) . . . . ?
Fe2 C1 C2 C3 142.8(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C37 -179.8(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C37 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
Fe1 C1 C6 C5 137.4(3) . . . . ?
Fe2 C1 C6 C5 -142.8(3) . . . . ?
C12 C7 C8 C9 2.2(4) . . . . ?
Fe1 C7 C8 C9 156.9(2) . . . . ?
Fe3 C7 C8 C9 -132.7(3) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C8 C9 C10 C38 176.9(3) . . . . ?
C9 C10 C11 C12 3.0(5) . . . . ?
C38 C10 C11 C12 -175.2(3) . . . . ?
C10 C11 C12 C7 -2.3(5) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
Fe1 C7 C12 C11 -158.4(3) . . . . ?
Fe3 C7 C12 C11 124.0(3) . . . . ?
C18 C13 C14 C15 -1.2(5) . . . . ?
Fe4 C13 C14 C15 -138.5(3) . . . . ?
Fe1 C13 C14 C15 140.7(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C14 C15 C16 C39 -178.0(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C39 C16 C17 C18 177.5(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
Fe4 C13 C18 C17 143.6(3) . . . . ?
Fe1 C13 C18 C17 -139.3(3) . . . . ?
C24 C19 C20 C21 1.2(4) . . . . ?
Fe2 C19 C20 C21 146.5(3) . . . . ?
Fe3 C19 C20 C21 -140.4(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 C40 179.6(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C40 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
Fe2 C19 C24 C23 -147.6(3) . . . . ?
Fe3 C19 C24 C23 135.1(3) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
Fe2 C25 C26 C27 143.5(3) . . . . ?
Fe4 C25 C26 C27 -138.8(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C41 -179.0(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C41 C28 C29 C30 178.5(3) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
Fe2 C25 C30 C29 -136.9(3) . . . . ?
Fe4 C25 C30 C29 146.3(3) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
Fe4 C31 C32 C33 150.3(3) . . . . ?
Fe3 C31 C32 C33 -134.7(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -1.5(5) . . . . ?
C32 C33 C34 C42 175.7(3) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C42 C34 C35 C36 -176.2(3) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
Fe4 C31 C36 C35 -149.5(3) . . . . ?
Fe3 C31 C36 C35 133.1(3) . . . . ?
C46 O1 C43 C44 -4.0(5) . . . . ?
Fe1 O1 C43 C44 147.9(3) . . . . ?
O1 C43 C44 C45 20.4(6) . . . . ?
C43 C44 C45 C46 -27.9(6) . . . . ?
C43 O1 C46 C45 -13.3(4) . . . . ?
Fe1 O1 C46 C45 -164.7(3) . . . . ?
C44 C45 C46 O1 25.0(5) . . . . ?
C50 O2 C47 C48 -35.4(4) . . . . ?
Fe2 O2 C47 C48 174.7(3) . . . . ?
O2 C47 C48 C49 25.8(5) . . . . ?
C47 C48 C49 C50 -7.0(5) . . . . ?
C47 O2 C50 C49 30.4(4) . . . . ?
Fe2 O2 C50 C49 177.1(2) . . . . ?
C48 C49 C50 O2 -14.2(4) . . . . ?
C54 O3 C51 C52 22.9(3) . . . . ?
Fe3 O3 C51 C52 175.90(18) . . . . ?
O3 C51 C52 C53 -37.4(3) . . . . ?
C51 C52 C53 C54 37.3(3) . . . . ?
C51 O3 C54 C53 1.0(3) . . . . ?
Fe3 O3 C54 C53 -154.0(2) . . . . ?
C52 C53 C54 O3 -24.5(3) . . . . ?
C58 O4 C55 C56 13.8(4) . . . . ?
Fe4 O4 C55 C56 -135.7(2) . . . . ?
O4 C55 C56 C57 -33.7(4) . . . . ?
C55 C56 C57 C58 40.2(4) . . . . ?
C55 O4 C58 C57 12.3(4) . . . . ?
Fe4 O4 C58 C57 162.6(2) . . . . ?
C56 C57 C58 O4 -32.5(3) . . . . ?
C62 O5 C59 C60 7.7(6) . . . . ?
O5 C59 C60 C61 14.0(7) . . . . ?
C59 C60 C61 C62 -28.7(7) . . . . ?
C59 O5 C62 C61 -26.8(5) . . . . ?
C60 C61 C62 O5 34.4(6) . . . . ?
C66 O6 C63 C64 -15.8(8) . . . . ?
O6 C63 C64 C65 0.9(8) . . . . ?
C63 C64 C65 C66 12.6(7) . . . . ?
C63 O6 C66 C65 24.5(7) . . . . ?
C64 C65 C66 O6 -22.6(6) . . . . ?
C67 C68 C69 C70 173.2(6) . . . . ?
C68 C69 C70 C71 174.1(6) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1851557'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_4                   
; 
PROBLEM: _G Main Residue Disorder ..............(Resd  1) .. 44 % 
RESPONSE: One 4-fluorophenyl ligand is modeled as disordered over 
two positions (0.67:0.33). 
;

_vrf_PLAT302_4                   
; 
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2) .. 36 % 
            Anion/Solvent/Minor-Residue Disorder (Resd  7) .. 100 % 
RESPONSE: Two Mg-coordinating THF molecules are modeled as disordered 
over two positions each (0.53:0.47 and 0.65:0.35 for molecules 
O10/C55-C58 and O11/C59-C62, respectively). One cocrystallized THF 
solvent molecule is modeled as disordered over a crystallographic 
inversion center (0.50:0.50). 
;

_vrf_PLAT860_4                   
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 99 
RESPONSE: For each disorder analogous bond lengths and angles were 
restrained to be similar. Anisotropic displacement parameters for 
proximal or neighboring atoms were constrained to be equivalent or 
restrained to be similar. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neisc29
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H16 Br2 F4 Fe2, 2(C21 H39 Mg O6), 2.5(C4 H8 O)'
_chemical_formula_sum            'C76 H114 Br2 F4 Fe2 Mg2 O14.5'
_chemical_formula_weight         1655.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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                   12.3417(9)
_cell_length_b                   15.4069(11)
_cell_length_c                   21.5668(15)
_cell_angle_alpha                100.0619(15)
_cell_angle_beta                 99.2790(16)
_cell_angle_gamma                94.4973(16)
_cell_volume                     3960.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3982
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.11

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.461
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_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            59640
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        28.283
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19681
_reflns_number_gt                12120
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
One 4-fluorophenyl ligand is modeled as disordered over two 
positions (0.67:0.33). Two Mg-coordinating THF molecules are 
modeled as disordered over two positions each (0.53:0.47 and 
0.65:0.35 for molecules O10/C55-C58 and O11/C59-C62, respectively). 
One cocrystallized THF solvent molecule is modeled as disordered 
over a crystallographic inversion center (0.50:0.50). 
  
For each disorder analogous bond lengths and angles were restrained 
to be similar. Anisotropic displacement parameters for proximal or 
neighboring atoms were constrained to be equivalent or restrained 
to be similar. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19681
_refine_ls_number_parameters     959
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Fe1 Fe 0.07445(4) 0.44733(3) -0.01085(2) 0.02926(13) Uani 1 1 d . . . . .
Br1 Br 0.22640(3) 0.50883(3) -0.05911(2) 0.03811(11) Uani 1 1 d . . . . .
F1 F 0.1337(3) 0.05201(17) 0.00470(14) 0.0722(9) Uani 1 1 d . . . . .
F2 F 0.2296(2) 0.66513(16) 0.26169(11) 0.0552(7) Uani 1 1 d . . . . .
C1 C 0.0923(3) 0.3172(3) -0.00223(16) 0.0343(9) Uani 1 1 d . . . . .
C2 C 0.1868(4) 0.2783(3) -0.01701(17) 0.0386(9) Uani 1 1 d . . . . .
H2 H 0.242620 0.313621 -0.029871 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2023(4) 0.1909(3) -0.01368(18) 0.0442(10) Uani 1 1 d . . . . .
H3 H 0.267788 0.167088 -0.023083 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1197(4) 0.1397(3) 0.0037(2) 0.0482(11) Uani 1 1 d . . . . .
C5 C 0.0279(4) 0.1721(3) 0.0201(2) 0.0495(11) Uani 1 1 d . . . . .
H5 H -0.026328 0.135857 0.033532 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0145(4) 0.2612(3) 0.01683(19) 0.0450(10) Uani 1 1 d . . . . .
H6 H -0.050274 0.284383 0.028072 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0782(3) 0.5411(2) 0.07708(17) 0.0317(8) Uani 1 1 d . . . . .
C8 C 0.1591(3) 0.6141(2) 0.08900(18) 0.0357(9) Uani 1 1 d . . . . .
H8 H 0.178117 0.637218 0.053639 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2127(3) 0.6542(3) 0.15021(19) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.269148 0.702192 0.156769 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1814(3) 0.6221(3) 0.20076(17) 0.0361(9) Uani 1 1 d . . . . .
C11 C 0.1055(3) 0.5505(3) 0.19374(18) 0.0370(9) Uani 1 1 d . . . . .
H11 H 0.087862 0.528728 0.229884 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0544(3) 0.5101(2) 0.13184(17) 0.0324(8) Uani 1 1 d . . . . .
H12 H 0.001553 0.459873 0.126269 0.039 Uiso 1 1 calc R U . . .
Fe2 Fe 0.95616(4) 0.53498(3) 0.45639(2) 0.02384(12) Uani 1 1 d D . . . .
Br2 Br 1.03647(3) 0.52045(3) 0.35791(2) 0.03672(11) Uani 1 1 d . . . . .
F4 F 0.7029(2) 0.16144(16) 0.39624(14) 0.0603(7) Uani 1 1 d . . . . .
C13 C 0.8209(7) 0.6132(6) 0.4573(5) 0.0281(8) Uani 0.667(9) 1 d D U P A 1
C14 C 0.7697(7) 0.6207(6) 0.5128(4) 0.0316(11) Uani 0.667(9) 1 d D U P A 1
H14 H 0.796970 0.592412 0.546974 0.038 Uiso 0.667(9) 1 calc R U P A 1
C15 C 0.6799(6) 0.6695(5) 0.5165(4) 0.0334(17) Uani 0.667(9) 1 d D . P A 1
H15 H 0.644599 0.674597 0.552746 0.040 Uiso 0.667(9) 1 calc R U P A 1
C16 C 0.6438(4) 0.7099(4) 0.4663(4) 0.0281(8) Uani 0.667(9) 1 d D . P A 1
F3 F 0.5552(4) 0.7589(3) 0.4675(4) 0.0642(17) Uani 0.667(9) 1 d D . P A 1
C17 C 0.6903(6) 0.7023(5) 0.4124(4) 0.039(2) Uani 0.667(9) 1 d D . P A 1
H17 H 0.663101 0.728750 0.377227 0.047 Uiso 0.667(9) 1 calc R U P A 1
C18 C 0.7825(6) 0.6517(5) 0.4129(4) 0.0320(11) Uani 0.667(9) 1 d D U P A 1
H18 H 0.818005 0.646727 0.376619 0.038 Uiso 0.667(9) 1 calc R U P A 1
C13' C 0.8207(12) 0.6145(10) 0.4513(9) 0.0281(8) Uani 0.333(9) 1 d D . P A 5
C14' C 0.7630(14) 0.6336(11) 0.5019(9) 0.0316(11) Uani 0.333(9) 1 d D . P A 5
H14' H 0.784602 0.612057 0.540176 0.038 Uiso 0.333(9) 1 calc R U P A 5
C15' C 0.6738(13) 0.6840(10) 0.4966(8) 0.0334(17) Uani 0.333(9) 1 d D . P A 5
H15' H 0.632852 0.698059 0.530035 0.040 Uiso 0.333(9) 1 calc R U P A 5
C16' C 0.6498(9) 0.7118(6) 0.4390(8) 0.0281(8) Uani 0.333(9) 1 d D . P A 5
F3' F 0.5608(9) 0.7622(7) 0.4327(7) 0.0642(17) Uani 0.333(9) 1 d D . P A 5
C17' C 0.7026(13) 0.6954(10) 0.3893(8) 0.039(2) Uani 0.333(9) 1 d D . P A 5
H17' H 0.681145 0.717411 0.351210 0.047 Uiso 0.333(9) 1 calc R U P A 5
C18' C 0.7937(13) 0.6427(11) 0.3967(8) 0.0320(11) Uani 0.333(9) 1 d D . P A 5
H18' H 0.833829 0.628277 0.362940 0.038 Uiso 0.333(9) 1 calc R U P A 5
C19 C 0.9054(3) 0.4003(2) 0.46710(16) 0.0272(8) Uani 1 1 d . . . . .
C20 C 0.7982(3) 0.3861(2) 0.48091(17) 0.0304(8) Uani 1 1 d . . . . .
H20 H 0.771753 0.432688 0.507462 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7293(3) 0.3073(2) 0.45757(18) 0.0341(9) Uani 1 1 d . . . . .
H21 H 0.657429 0.300106 0.467646 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7688(3) 0.2401(2) 0.41937(19) 0.0380(9) Uani 1 1 d . . . . .
C23 C 0.8714(3) 0.2479(2) 0.40350(18) 0.0341(9) Uani 1 1 d . . . . .
H23 H 0.896671 0.200130 0.377442 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9383(3) 0.3285(2) 0.42684(16) 0.0290(8) Uani 1 1 d . . . . .
H24 H 1.008913 0.335028 0.415023 0.035 Uiso 1 1 calc R U . . .
Mg1 Mg 0.45074(9) 0.36878(7) 0.24081(5) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.4636(2) 0.28708(15) 0.30461(11) 0.0272(5) Uani 1 1 d . . . . .
O2 O 0.4466(2) 0.26344(16) 0.17049(11) 0.0302(5) Uani 1 1 d . . . . .
C25 C 0.4311(3) 0.1604(2) 0.34834(19) 0.0378(9) Uani 1 1 d . . . . .
H25A H 0.424888 0.095868 0.334761 0.057 Uiso 1 1 calc R U . . .
H25B H 0.364226 0.177288 0.364269 0.057 Uiso 1 1 calc R U . . .
H25C H 0.495529 0.179843 0.382461 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4444(3) 0.2040(2) 0.29218(17) 0.0281(8) Uani 1 1 d . . . . .
C27 C 0.4344(3) 0.1505(2) 0.23142(19) 0.0352(9) Uani 1 1 d . U . . .
H27 H 0.423523 0.088069 0.228302 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4393(3) 0.1829(2) 0.17492(17) 0.0302(5) Uani 1 1 d . U . . .
C29 C 0.4345(4) 0.1164(3) 0.1134(2) 0.0478(11) Uani 1 1 d . . . . .
H29A H 0.436685 0.056611 0.122984 0.072 Uiso 1 1 calc R U . . .
H29B H 0.497795 0.130947 0.093437 0.072 Uiso 1 1 calc R U . . .
H29C H 0.365826 0.118620 0.083944 0.072 Uiso 1 1 calc R U . . .
O3 O 0.6227(2) 0.39790(19) 0.24595(12) 0.0389(6) Uani 1 1 d . . . . .
C30 C 0.6720(4) 0.3876(4) 0.1878(2) 0.0623(14) Uani 1 1 d . . . . .
H30A H 0.663825 0.440109 0.167411 0.075 Uiso 1 1 calc R U . . .
H30B H 0.635558 0.334253 0.156633 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7921(3) 0.3783(3) 0.2088(2) 0.0488(11) Uani 1 1 d . . . . .
H31A H 0.819255 0.335276 0.176761 0.059 Uiso 1 1 calc R U . . .
H31B H 0.837729 0.436140 0.215672 0.059 Uiso 1 1 calc R U . . .
C32 C 0.7949(3) 0.3454(3) 0.2705(2) 0.0420(10) Uani 1 1 d . . . . .
H32A H 0.868492 0.360327 0.298220 0.050 Uiso 1 1 calc R U . . .
H32B H 0.774127 0.280543 0.262884 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7080(3) 0.3965(3) 0.29919(19) 0.0415(10) Uani 1 1 d . . . . .
H33A H 0.678882 0.366239 0.330944 0.050 Uiso 1 1 calc R U . . .
H33B H 0.739626 0.457522 0.320401 0.050 Uiso 1 1 calc R U . . .
O4 O 0.4291(2) 0.45122(16) 0.17302(11) 0.0331(6) Uani 1 1 d . . . . .
C34 C 0.3716(3) 0.4231(3) 0.10725(18) 0.0409(10) Uani 1 1 d . . . . .
H34A H 0.300500 0.448721 0.100613 0.049 Uiso 1 1 calc R U . . .
H34B H 0.357324 0.357640 0.095680 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4502(4) 0.4583(3) 0.0687(2) 0.0494(12) Uani 1 1 d . . . . .
H35A H 0.412009 0.461666 0.025229 0.059 Uiso 1 1 calc R U . . .
H35B H 0.512125 0.421722 0.065206 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4892(4) 0.5498(3) 0.1086(2) 0.0545(12) Uani 1 1 d . . . . .
H36A H 0.566487 0.568204 0.105477 0.065 Uiso 1 1 calc R U . . .
H36B H 0.441876 0.594093 0.094325 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4804(4) 0.5411(3) 0.1762(2) 0.0535(12) Uani 1 1 d . . . . .
H37A H 0.554573 0.550636 0.203399 0.064 Uiso 1 1 calc R U . . .
H37B H 0.434585 0.585382 0.194444 0.064 Uiso 1 1 calc R U . . .
O5 O 0.4542(2) 0.47347(15) 0.31750(11) 0.0314(6) Uani 1 1 d . . . . .
C38 C 0.3988(4) 0.5516(3) 0.3150(2) 0.0455(10) Uani 1 1 d . . . . .
H38A H 0.331606 0.538336 0.281490 0.055 Uiso 1 1 calc R U . . .
H38B H 0.448079 0.598881 0.304614 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3685(3) 0.5814(3) 0.37921(19) 0.0395(9) Uani 1 1 d . . . . .
H39A H 0.287673 0.571313 0.376968 0.047 Uiso 1 1 calc R U . . .
H39B H 0.393345 0.645160 0.395518 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4289(3) 0.5244(3) 0.42191(19) 0.0405(10) Uani 1 1 d . . . . .
H40A H 0.467973 0.561274 0.462861 0.049 Uiso 1 1 calc R U . . .
H40B H 0.376507 0.478298 0.431147 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5100(3) 0.4827(2) 0.38326(17) 0.0322(8) Uani 1 1 d . . . . .
H41A H 0.580627 0.521473 0.391209 0.039 Uiso 1 1 calc R U . . .
H41B H 0.524992 0.424198 0.393701 0.039 Uiso 1 1 calc R U . . .
O6 O 0.27483(19) 0.34978(17) 0.23442(11) 0.0316(6) Uani 1 1 d . . . . .
C42 C 0.1931(3) 0.3105(3) 0.17806(18) 0.0376(9) Uani 1 1 d . . . . .
H42A H 0.217872 0.256683 0.154633 0.045 Uiso 1 1 calc R U . . .
H42B H 0.180912 0.353235 0.148914 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0872(3) 0.2871(3) 0.2026(2) 0.0501(11) Uani 1 1 d . . . . .
H43A H 0.036627 0.333485 0.199334 0.060 Uiso 1 1 calc R U . . .
H43B H 0.048515 0.229455 0.178333 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1281(4) 0.2821(3) 0.2714(2) 0.0482(11) Uani 1 1 d . . . . .
H44A H 0.150019 0.222561 0.275234 0.058 Uiso 1 1 calc R U . . .
H44B H 0.070778 0.295781 0.297769 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2264(3) 0.3516(3) 0.2910(2) 0.0434(10) Uani 1 1 d . . . . .
H45A H 0.202982 0.410802 0.305152 0.052 Uiso 1 1 calc R U . . .
H45B H 0.279596 0.337310 0.326288 0.052 Uiso 1 1 calc R U . . .
Mg2 Mg 0.97102(10) 0.92044(8) 0.27354(6) 0.0279(3) Uani 1 1 d D . . . .
O7 O 0.8644(2) 0.92609(15) 0.33464(12) 0.0325(6) Uani 1 1 d . . . . .
O8 O 1.0572(2) 1.03133(15) 0.32772(11) 0.0310(6) Uani 1 1 d . . . . .
C46 C 0.7967(4) 0.9538(3) 0.4320(2) 0.0455(11) Uani 1 1 d . . . . .
H46A H 0.826514 0.979545 0.476901 0.068 Uiso 1 1 calc R U . . .
H46B H 0.778928 0.889573 0.427341 0.068 Uiso 1 1 calc R U . . .
H46C H 0.729584 0.980388 0.418042 0.068 Uiso 1 1 calc R U . . .
C47 C 0.8808(3) 0.9717(2) 0.39160(18) 0.0310(8) Uani 1 1 d . . . . .
C48 C 0.9698(3) 1.0366(2) 0.41747(18) 0.0331(8) Uani 1 1 d . . . . .
H48 H 0.976280 1.063402 0.461250 0.040 Uiso 1 1 calc R U . . .
C49 C 1.0497(3) 1.0654(2) 0.38468(17) 0.0299(8) Uani 1 1 d . . . . .
C50 C 1.1343(3) 1.1429(2) 0.41761(19) 0.0386(9) Uani 1 1 d . . . . .
H50A H 1.111325 1.172484 0.456647 0.058 Uiso 1 1 calc R U . . .
H50B H 1.140219 1.184969 0.388800 0.058 Uiso 1 1 calc R U . . .
H50C H 1.206196 1.121311 0.428738 0.058 Uiso 1 1 calc R U . . .
O9 O 0.8723(2) 0.99476(17) 0.21749(12) 0.0376(6) Uani 1 1 d . . . . .
C51 C 0.8234(4) 1.0732(3) 0.2435(2) 0.0473(11) Uani 1 1 d . . . . .
H51A H 0.881064 1.123856 0.260580 0.057 Uiso 1 1 calc R U . . .
H51B H 0.784609 1.061469 0.278502 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7434(5) 1.0927(4) 0.1889(3) 0.0735(17) Uani 1 1 d . . . . .
H52A H 0.668046 1.091679 0.199128 0.088 Uiso 1 1 calc R U . . .
H52B H 0.765151 1.151989 0.180114 0.088 Uiso 1 1 calc R U . . .
C53 C 0.7464(6) 1.0224(4) 0.1321(3) 0.097(2) Uani 1 1 d . . . . .
H53A H 0.683751 0.975614 0.125468 0.117 Uiso 1 1 calc R U . . .
H53B H 0.743974 1.047849 0.092846 0.117 Uiso 1 1 calc R U . . .
C54 C 0.8538(4) 0.9866(3) 0.1489(2) 0.0574(13) Uani 1 1 d . . . . .
H54A H 0.849797 0.923707 0.127667 0.069 Uiso 1 1 calc R U . . .
H54B H 0.914052 1.021123 0.135544 0.069 Uiso 1 1 calc R U . . .
O10 O 1.0791(17) 0.9146(7) 0.2086(9) 0.0287(17) Uani 0.530(7) 1 d D . P B 1
C55 C 1.1538(10) 0.9931(6) 0.2065(5) 0.043(2) Uani 0.530(7) 1 d D . P B 1
H55A H 1.220674 1.000370 0.240040 0.052 Uiso 0.530(7) 1 calc R U P B 1
H55B H 1.116236 1.047635 0.212349 0.052 Uiso 0.530(7) 1 calc R U P B 1
C56 C 1.1828(10) 0.9731(7) 0.1406(5) 0.050(2) Uani 0.530(7) 1 d D . P B 1
H56A H 1.254812 1.005173 0.139273 0.060 Uiso 0.530(7) 1 calc R U P B 1
H56B H 1.125176 0.988874 0.108204 0.060 Uiso 0.530(7) 1 calc R U P B 1
C57 C 1.1880(9) 0.8739(7) 0.1304(5) 0.051(2) Uani 0.530(7) 1 d D . P B 1
H57A H 1.258559 0.859444 0.153114 0.061 Uiso 0.530(7) 1 calc R U P B 1
H57B H 1.179419 0.847880 0.084268 0.061 Uiso 0.530(7) 1 calc R U P B 1
C58 C 1.0907(14) 0.8414(7) 0.1586(8) 0.041(2) Uani 0.530(7) 1 d D . P B 1
H58A H 1.022841 0.827222 0.125620 0.049 Uiso 0.530(7) 1 calc R U P B 1
H58B H 1.105859 0.787746 0.176544 0.049 Uiso 0.530(7) 1 calc R U P B 1
O10' O 1.0840(19) 0.9398(8) 0.2137(10) 0.0287(17) Uani 0.470(7) 1 d D . P B 5
C55' C 1.1304(13) 1.0275(7) 0.2078(6) 0.043(2) Uani 0.470(7) 1 d D . P B 5
H55C H 1.199458 1.047395 0.239253 0.052 Uiso 0.470(7) 1 calc R U P B 5
H55D H 1.077236 1.071547 0.214734 0.052 Uiso 0.470(7) 1 calc R U P B 5
C56' C 1.1533(11) 1.0161(8) 0.1400(5) 0.050(2) Uani 0.470(7) 1 d D . P B 5
H56C H 1.086439 1.020924 0.109136 0.060 Uiso 0.470(7) 1 calc R U P B 5
H56D H 1.213706 1.060184 0.136458 0.060 Uiso 0.470(7) 1 calc R U P B 5
C57' C 1.1868(11) 0.9234(9) 0.1300(6) 0.051(2) Uani 0.470(7) 1 d D . P B 5
H57C H 1.264689 0.922813 0.150150 0.061 Uiso 0.470(7) 1 calc R U P B 5
H57D H 1.177388 0.897440 0.083857 0.061 Uiso 0.470(7) 1 calc R U P B 5
C58' C 1.1085(17) 0.8732(8) 0.1625(9) 0.041(2) Uani 0.470(7) 1 d D . P B 5
H58C H 1.040179 0.847184 0.132022 0.049 Uiso 0.470(7) 1 calc R U P B 5
H58D H 1.144001 0.825125 0.180062 0.049 Uiso 0.470(7) 1 calc R U P B 5
O11 O 0.8820(2) 0.80556(16) 0.21378(13) 0.0365(6) Uani 0.652(10) 1 d D . P B 1
C59 C 0.9113(15) 0.7155(6) 0.199(2) 0.0496(14) Uani 0.652(10) 1 d D . P B 1
H59A H 0.985760 0.710780 0.222244 0.059 Uiso 0.652(10) 1 calc R U P B 1
H59B H 0.910392 0.697618 0.152323 0.059 Uiso 0.652(10) 1 calc R U P B 1
C60 C 0.8237(12) 0.6576(8) 0.2200(10) 0.068(3) Uani 0.652(10) 1 d D . P B 1
H60A H 0.793262 0.605548 0.186023 0.081 Uiso 0.652(10) 1 calc R U P B 1
H60B H 0.854651 0.636645 0.259376 0.081 Uiso 0.652(10) 1 calc R U P B 1
C61 C 0.7367(7) 0.7180(5) 0.2324(5) 0.071(2) Uani 0.652(10) 1 d D . P B 1
H61A H 0.739182 0.737130 0.278904 0.085 Uiso 0.652(10) 1 calc R U P B 1
H61B H 0.662164 0.687818 0.212631 0.085 Uiso 0.652(10) 1 calc R U P B 1
C62 C 0.7640(7) 0.7967(8) 0.2019(15) 0.0583(14) Uani 0.652(10) 1 d D . P B 1
H62A H 0.733887 0.784355 0.155454 0.070 Uiso 0.652(10) 1 calc R U P B 1
H62B H 0.735428 0.850639 0.222503 0.070 Uiso 0.652(10) 1 calc R U P B 1
O11' O 0.8820(2) 0.80556(16) 0.21378(13) 0.0365(6) Uani 0.348(10) 1 d D . P B 5
C59' C 0.917(3) 0.7182(11) 0.197(4) 0.0496(14) Uani 0.348(10) 1 d D . P B 5
H59C H 0.986341 0.712847 0.225719 0.059 Uiso 0.348(10) 1 calc R U P B 5
H59D H 0.928127 0.706489 0.152494 0.059 Uiso 0.348(10) 1 calc R U P B 5
C60' C 0.824(2) 0.6533(14) 0.207(2) 0.068(3) Uani 0.348(10) 1 d D . P B 5
H60C H 0.821468 0.594580 0.178919 0.081 Uiso 0.348(10) 1 calc R U P B 5
H60D H 0.831167 0.645987 0.251853 0.081 Uiso 0.348(10) 1 calc R U P B 5
C61' C 0.7225(13) 0.6980(10) 0.1872(10) 0.071(2) Uani 0.348(10) 1 d D . P B 5
H61C H 0.664077 0.684612 0.211753 0.085 Uiso 0.348(10) 1 calc R U P B 5
H61D H 0.692911 0.678682 0.140962 0.085 Uiso 0.348(10) 1 calc R U P B 5
C62' C 0.7641(11) 0.7961(13) 0.203(3) 0.0583(14) Uani 0.348(10) 1 d D . P B 5
H62C H 0.735208 0.825000 0.167197 0.070 Uiso 0.348(10) 1 calc R U P B 5
H62D H 0.737926 0.824887 0.241846 0.070 Uiso 0.348(10) 1 calc R U P B 5
O12 O 1.0644(2) 0.83626(16) 0.32197(12) 0.0359(6) Uani 1 1 d . . . . .
C63 C 1.1811(4) 0.8558(3) 0.3481(2) 0.0495(11) Uani 1 1 d . . . . .
H63A H 1.200482 0.920209 0.364740 0.059 Uiso 1 1 calc R U . . .
H63B H 1.225824 0.836768 0.314975 0.059 Uiso 1 1 calc R U . . .
C64 C 1.2012(5) 0.8041(4) 0.4017(3) 0.0858(19) Uani 1 1 d . . . . .
H64A H 1.229457 0.747194 0.386804 0.103 Uiso 1 1 calc R U . . .
H64B H 1.255183 0.838715 0.438373 0.103 Uiso 1 1 calc R U . . .
C65 C 1.0897(5) 0.7884(3) 0.4204(2) 0.0618(14) Uani 1 1 d . . . . .
H65A H 1.084271 0.735450 0.440417 0.074 Uiso 1 1 calc R U . . .
H65B H 1.072874 0.840539 0.449648 0.074 Uiso 1 1 calc R U . . .
C66 C 1.0169(4) 0.7740(3) 0.3565(2) 0.0514(12) Uani 1 1 d . . . . .
H66A H 1.015281 0.712204 0.333538 0.062 Uiso 1 1 calc R U . . .
H66B H 0.940538 0.785625 0.361117 0.062 Uiso 1 1 calc R U . . .
O13 O 0.4608(4) 0.8172(3) 0.2115(2) 0.1101(16) Uani 1 1 d . . . . .
C67 C 0.4681(5) 0.8021(4) 0.2779(3) 0.0776(17) Uani 1 1 d . . . . .
H67A H 0.528047 0.764960 0.288099 0.093 Uiso 1 1 calc R U . . .
H67B H 0.397704 0.771473 0.283407 0.093 Uiso 1 1 calc R U . . .
C68 C 0.4918(5) 0.8916(4) 0.3212(3) 0.0839(19) Uani 1 1 d . . . . .
H68A H 0.530883 0.887895 0.364334 0.101 Uiso 1 1 calc R U . . .
H68B H 0.423394 0.920057 0.325020 0.101 Uiso 1 1 calc R U . . .
C69 C 0.5648(5) 0.9398(4) 0.2857(3) 0.0697(15) Uani 1 1 d . . . . .
H69A H 0.563617 1.004719 0.297370 0.084 Uiso 1 1 calc R U . . .
H69B H 0.641906 0.925750 0.295285 0.084 Uiso 1 1 calc R U . . .
C70 C 0.5176(5) 0.9074(3) 0.2182(3) 0.0715(16) Uani 1 1 d . . . . .
H70A H 0.576723 0.905900 0.192157 0.086 Uiso 1 1 calc R U . . .
H70B H 0.464389 0.947397 0.203130 0.086 Uiso 1 1 calc R U . . .
O14 O 0.5049(5) 0.8692(3) 0.0448(3) 0.136(2) Uani 1 1 d D . . . .
C71 C 0.3944(5) 0.8909(3) 0.0128(3) 0.081(2) Uani 1 1 d D . . . .
H71A H 0.355660 0.923713 0.044709 0.097 Uiso 1 1 calc R U . . .
H71B H 0.404265 0.927235 -0.019873 0.097 Uiso 1 1 calc R U . . .
C72 C 0.3335(5) 0.8061(3) -0.0164(3) 0.0715(16) Uani 1 1 d D . . . .
H72A H 0.337809 0.791630 -0.062417 0.086 Uiso 1 1 calc R U . . .
H72B H 0.254925 0.806202 -0.011940 0.086 Uiso 1 1 calc R U . . .
C73 C 0.3867(5) 0.7415(4) 0.0185(3) 0.093(2) Uani 1 1 d D . . . .
H73A H 0.352456 0.735878 0.056256 0.112 Uiso 1 1 calc R U . . .
H73B H 0.378311 0.682422 -0.009752 0.112 Uiso 1 1 calc R U . . .
C74 C 0.4995(5) 0.7738(4) 0.0378(4) 0.101(2) Uani 1 1 d D . . . .
H74A H 0.542563 0.749275 0.005147 0.122 Uiso 1 1 calc R U . . .
H74B H 0.529652 0.757077 0.078903 0.122 Uiso 1 1 calc R U . . .
O15 O 0.6253(7) 1.0446(5) 0.5295(4) 0.077(2) Uani 0.5 1 d D . P C -1
C75 C 0.541(4) 1.061(4) 0.478(2) 0.078(5) Uani 0.5 1 d D . P C -1
H75A H 0.563855 1.038850 0.436573 0.093 Uiso 0.5 1 calc R U P C -1
H75B H 0.539887 1.125967 0.482032 0.093 Uiso 0.5 1 calc R U P C -1
C76 C 0.428(4) 1.021(2) 0.476(3) 0.082(6) Uani 0.5 1 d D . P C -1
H76A H 0.387959 1.001759 0.431197 0.098 Uiso 0.5 1 calc R U P C -1
H76B H 0.385802 1.061312 0.500597 0.098 Uiso 0.5 1 calc R U P C -1
C77 C 0.457(4) 0.938(4) 0.509(2) 0.078(5) Uani 0.5 1 d D . P C -1
H77A H 0.422565 0.938636 0.547091 0.093 Uiso 0.5 1 calc R U P C -1
H77B H 0.433192 0.881442 0.478547 0.093 Uiso 0.5 1 calc R U P C -1
C78 C 0.578(4) 0.954(2) 0.526(3) 0.082(6) Uani 0.5 1 d D . P C -1
H78A H 0.600631 0.937041 0.568369 0.098 Uiso 0.5 1 calc R U P C -1
H78B H 0.610309 0.913836 0.494472 0.098 Uiso 0.5 1 calc R U P C -1


_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 C1 2.072(4) . ?
Fe1 C7 2.166(4) . ?
Fe1 C7 2.212(4) 2_565 ?
Fe1 Br1 2.4886(6) . ?
Fe1 Fe1 2.5903(11) 2_565 ?
F1 C4 1.378(5) . ?
F2 C10 1.379(4) . ?
C1 C6 1.399(5) . ?
C1 C2 1.408(6) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(6) . ?
C5 C6 1.409(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.403(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(6) . ?
C11 C12 1.394(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
Fe2 C13 2.134(7) . ?
Fe2 C13' 2.148(12) . ?
Fe2 C19 2.182(3) . ?
Fe2 C19 2.210(3) 2_766 ?
Fe2 Br2 2.4680(6) . ?
Fe2 Fe2 2.4710(10) 2_766 ?
F4 C22 1.372(4) . ?
C13 C18 1.262(8) . ?
C13 C14 1.432(8) . ?
C14 C15 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(8) . ?
C16 F3 1.378(6) . ?
C17 C18 1.429(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C13' C18' 1.327(13) . ?
C13' C14' 1.397(13) . ?
C14' C15' 1.398(14) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.378(14) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.338(14) . ?
C16' F3' 1.396(12) . ?
C17' C18' 1.443(14) . ?
C17' H17' 0.9500 . ?
C18' H18' 0.9500 . ?
C19 C20 1.411(5) . ?
C19 C24 1.412(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(6) . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Mg1 O2 2.010(3) . ?
Mg1 O1 2.017(3) . ?
Mg1 O5 2.091(3) . ?
Mg1 O4 2.097(3) . ?
Mg1 O3 2.115(3) . ?
Mg1 O6 2.147(3) . ?
O1 C26 1.256(4) . ?
O2 C28 1.258(4) . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.402(5) . ?
C27 C28 1.403(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.519(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O3 C33 1.432(4) . ?
O3 C30 1.470(5) . ?
C30 C31 1.505(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.501(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O4 C34 1.454(4) . ?
O4 C37 1.462(5) . ?
C34 C35 1.504(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.506(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O5 C38 1.435(5) . ?
O5 C41 1.451(4) . ?
C38 C39 1.497(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.529(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O6 C45 1.440(4) . ?
O6 C42 1.453(4) . ?
C42 C43 1.527(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.505(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.507(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Mg2 O7 2.003(3) . ?
Mg2 O8 2.008(3) . ?
Mg2 O10 2.080(8) . ?
Mg2 O10' 2.084(9) . ?
Mg2 O12 2.102(3) . ?
Mg2 O11' 2.108(3) . ?
Mg2 O11 2.108(3) . ?
Mg2 O9 2.118(3) . ?
O7 C47 1.281(4) . ?
O8 C49 1.270(4) . ?
C46 C47 1.497(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.398(5) . ?
C48 C49 1.391(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.512(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O9 C54 1.442(5) . ?
O9 C51 1.458(4) . ?
C51 C52 1.500(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.493(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.490(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O10 C58 1.452(9) . ?
O10 C55 1.474(10) . ?
C55 C56 1.507(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.513(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.520(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O10' C58' 1.457(10) . ?
O10' C55' 1.462(11) . ?
C55' C56' 1.515(11) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' C57' 1.508(13) . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
C57' C58' 1.522(12) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
O11 C62 1.429(8) . ?
O11 C59 1.455(8) . ?
C59 C60 1.525(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.501(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.518(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O11' C62' 1.429(13) . ?
O11' C59' 1.445(13) . ?
C59' C60' 1.523(14) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' C61' 1.507(17) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C62' 1.519(16) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
O12 C63 1.448(5) . ?
O12 C66 1.457(5) . ?
C63 C64 1.515(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.508(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.489(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O13 C70 1.479(7) . ?
O13 C67 1.482(7) . ?
C67 C68 1.502(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.504(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.460(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O14 C74 1.445(7) . ?
O14 C71 1.515(8) . ?
C71 C72 1.440(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.481(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.411(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O15 C78 1.46(3) . ?
O15 C75 1.47(4) . ?
C75 C76 1.466(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.60(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.469(19) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C7 116.53(14) . . ?
C1 Fe1 C7 112.26(14) . 2_565 ?
C7 Fe1 C7 107.46(11) . 2_565 ?
C1 Fe1 Br1 110.62(11) . . ?
C7 Fe1 Br1 104.52(10) . . ?
C7 Fe1 Br1 104.51(9) 2_565 . ?
C1 Fe1 Fe1 134.19(12) . 2_565 ?
C7 Fe1 Fe1 54.56(10) . 2_565 ?
C7 Fe1 Fe1 52.90(10) 2_565 2_565 ?
Br1 Fe1 Fe1 115.06(3) . 2_565 ?
C6 C1 C2 115.0(4) . . ?
C6 C1 Fe1 124.6(3) . . ?
C2 C1 Fe1 120.4(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 F1 119.4(4) . . ?
C5 C4 C3 122.8(4) . . ?
F1 C4 C3 117.8(4) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 123.0(4) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C12 115.5(3) . . ?
C8 C7 Fe1 115.3(3) . . ?
C12 C7 Fe1 119.6(3) . . ?
C8 C7 Fe1 115.1(3) . 2_565 ?
C12 C7 Fe1 111.6(3) . 2_565 ?
Fe1 C7 Fe1 72.54(11) . 2_565 ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 123.3(3) . . ?
C11 C10 F2 118.8(4) . . ?
C9 C10 F2 117.9(4) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C7 122.5(4) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C13 Fe2 C19 110.6(3) . . ?
C13' Fe2 C19 112.2(5) . . ?
C13 Fe2 C19 109.3(3) . 2_766 ?
C13' Fe2 C19 111.1(5) . 2_766 ?
C19 Fe2 C19 111.52(10) . 2_766 ?
C13 Fe2 Br2 114.9(3) . . ?
C13' Fe2 Br2 111.3(5) . . ?
C19 Fe2 Br2 106.28(9) . . ?
C19 Fe2 Br2 104.07(9) 2_766 . ?
C13 Fe2 Fe2 127.4(3) . 2_766 ?
C19 Fe2 Fe2 56.30(9) . 2_766 ?
C19 Fe2 Fe2 55.22(9) 2_766 2_766 ?
Br2 Fe2 Fe2 117.70(3) . 2_766 ?
C18 C13 C14 118.3(6) . . ?
C18 C13 Fe2 125.2(7) . . ?
C14 C13 Fe2 116.5(6) . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 122.8(6) . . ?
C17 C16 F3 116.6(6) . . ?
C15 C16 F3 120.6(6) . . ?
C16 C17 C18 115.3(6) . . ?
C16 C17 H17 122.4 . . ?
C18 C17 H17 122.4 . . ?
C13 C18 C17 125.5(6) . . ?
C13 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C18' C13' C14' 122.1(11) . . ?
C18' C13' Fe2 115.8(12) . . ?
C14' C13' Fe2 122.1(12) . . ?
C13' C14' C15' 120.7(12) . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' H14' 119.7 . . ?
C16' C15' C14' 114.7(13) . . ?
C16' C15' H15' 122.6 . . ?
C14' C15' H15' 122.6 . . ?
C17' C16' C15' 126.9(12) . . ?
C17' C16' F3' 117.5(13) . . ?
C15' C16' F3' 115.7(13) . . ?
C16' C17' C18' 116.6(13) . . ?
C16' C17' H17' 121.7 . . ?
C18' C17' H17' 121.7 . . ?
C13' C18' C17' 119.1(12) . . ?
C13' C18' H18' 120.4 . . ?
C17' C18' H18' 120.4 . . ?
C20 C19 C24 115.0(3) . . ?
C20 C19 Fe2 115.4(2) . . ?
C24 C19 Fe2 118.8(2) . . ?
C20 C19 Fe2 120.3(2) . 2_766 ?
C24 C19 Fe2 111.1(2) . 2_766 ?
Fe2 C19 Fe2 68.48(10) . 2_766 ?
C21 C20 C19 123.3(3) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 F4 118.1(4) . . ?
C23 C22 C21 122.9(3) . . ?
F4 C22 C21 119.0(4) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C19 123.0(3) . . ?
C23 C24 H24 118.5 . . ?
C19 C24 H24 118.5 . . ?
O2 Mg1 O1 89.01(11) . . ?
O2 Mg1 O5 176.78(11) . . ?
O1 Mg1 O5 87.81(10) . . ?
O2 Mg1 O4 90.20(11) . . ?
O1 Mg1 O4 177.14(11) . . ?
O5 Mg1 O4 92.94(10) . . ?
O2 Mg1 O3 90.85(11) . . ?
O1 Mg1 O3 95.77(11) . . ?
O5 Mg1 O3 90.00(11) . . ?
O4 Mg1 O3 86.99(11) . . ?
O2 Mg1 O6 91.74(10) . . ?
O1 Mg1 O6 88.02(10) . . ?
O5 Mg1 O6 87.62(10) . . ?
O4 Mg1 O6 89.26(10) . . ?
O3 Mg1 O6 175.45(12) . . ?
C26 O1 Mg1 126.4(2) . . ?
C28 O2 Mg1 127.3(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 125.4(3) . . ?
O1 C26 C25 115.8(3) . . ?
C27 C26 C25 118.8(3) . . ?
C26 C27 C28 124.5(3) . . ?
C26 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
O2 C28 C27 125.4(3) . . ?
O2 C28 C29 116.3(3) . . ?
C27 C28 C29 118.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 O3 C30 108.1(3) . . ?
C33 O3 Mg1 126.9(2) . . ?
C30 O3 Mg1 121.1(2) . . ?
O3 C30 C31 106.2(4) . . ?
O3 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O3 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 103.8(3) . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C31 C32 C33 101.1(3) . . ?
C31 C32 H32A 111.6 . . ?
C33 C32 H32A 111.6 . . ?
C31 C32 H32B 111.6 . . ?
C33 C32 H32B 111.6 . . ?
H32A C32 H32B 109.4 . . ?
O3 C33 C32 105.0(3) . . ?
O3 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
O3 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.8 . . ?
C34 O4 C37 104.9(3) . . ?
C34 O4 Mg1 125.0(2) . . ?
C37 O4 Mg1 129.4(2) . . ?
O4 C34 C35 103.7(3) . . ?
O4 C34 H34A 111.0 . . ?
C35 C34 H34A 111.0 . . ?
O4 C34 H34B 111.0 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C34 C35 C36 101.1(4) . . ?
C34 C35 H35A 111.5 . . ?
C36 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
C36 C35 H35B 111.5 . . ?
H35A C35 H35B 109.4 . . ?
C37 C36 C35 105.1(3) . . ?
C37 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O4 C37 C36 106.8(4) . . ?
O4 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
O4 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C38 O5 C41 105.9(3) . . ?
C38 O5 Mg1 125.8(2) . . ?
C41 O5 Mg1 128.3(2) . . ?
O5 C38 C39 107.7(3) . . ?
O5 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O5 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 C40 104.4(3) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 104.4(3) . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
O5 C41 C40 103.6(3) . . ?
O5 C41 H41A 111.0 . . ?
C40 C41 H41A 111.0 . . ?
O5 C41 H41B 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C45 O6 C42 109.7(3) . . ?
C45 O6 Mg1 121.0(2) . . ?
C42 O6 Mg1 127.1(2) . . ?
O6 C42 C43 106.0(3) . . ?
O6 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
O6 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 103.3(3) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C43 C44 C45 103.4(3) . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
C45 C44 H44B 111.1 . . ?
H44A C44 H44B 109.0 . . ?
O6 C45 C44 104.9(3) . . ?
O6 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
O6 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.8 . . ?
O7 Mg2 O8 89.01(11) . . ?
O7 Mg2 O10 178.9(7) . . ?
O8 Mg2 O10 91.6(4) . . ?
O7 Mg2 O10' 169.5(4) . . ?
O8 Mg2 O10' 82.4(5) . . ?
O7 Mg2 O12 91.83(11) . . ?
O8 Mg2 O12 93.53(11) . . ?
O10 Mg2 O12 89.1(6) . . ?
O10' Mg2 O12 94.6(7) . . ?
O7 Mg2 O11' 92.66(11) . . ?
O8 Mg2 O11' 177.97(12) . . ?
O10' Mg2 O11' 95.8(5) . . ?
O12 Mg2 O11' 87.57(11) . . ?
O7 Mg2 O11 92.66(11) . . ?
O8 Mg2 O11 177.97(12) . . ?
O10 Mg2 O11 86.7(4) . . ?
O12 Mg2 O11 87.57(11) . . ?
O7 Mg2 O9 90.09(12) . . ?
O8 Mg2 O9 91.62(11) . . ?
O10 Mg2 O9 88.9(7) . . ?
O10' Mg2 O9 84.2(8) . . ?
O12 Mg2 O9 174.54(11) . . ?
O11' Mg2 O9 87.23(11) . . ?
O11 Mg2 O9 87.23(11) . . ?
C47 O7 Mg2 126.4(2) . . ?
C49 O8 Mg2 127.1(2) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 C47 C48 124.5(3) . . ?
O7 C47 C46 116.5(3) . . ?
C48 C47 C46 118.9(3) . . ?
C49 C48 C47 125.7(3) . . ?
C49 C48 H48 117.2 . . ?
C47 C48 H48 117.2 . . ?
O8 C49 C48 124.5(3) . . ?
O8 C49 C50 116.3(3) . . ?
C48 C49 C50 119.2(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 O9 C51 107.4(3) . . ?
C54 O9 Mg2 127.6(2) . . ?
C51 O9 Mg2 124.4(2) . . ?
O9 C51 C52 105.9(3) . . ?
O9 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O9 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C53 C52 C51 106.9(4) . . ?
C53 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
C53 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C54 C53 C52 103.7(4) . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O9 C54 C53 105.4(4) . . ?
O9 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O9 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C58 O10 C55 110.1(7) . . ?
C58 O10 Mg2 128.8(7) . . ?
C55 O10 Mg2 121.0(6) . . ?
O10 C55 C56 103.6(8) . . ?
O10 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
O10 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C55 C56 C57 102.4(7) . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C56 C57 C58 102.7(8) . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
O10 C58 C57 104.7(7) . . ?
O10 C58 H58A 110.8 . . ?
C57 C58 H58A 110.8 . . ?
O10 C58 H58B 110.8 . . ?
C57 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
C58' O10' C55' 109.5(8) . . ?
C58' O10' Mg2 126.0(8) . . ?
C55' O10' Mg2 123.2(8) . . ?
O10' C55' C56' 105.0(9) . . ?
O10' C55' H55C 110.8 . . ?
C56' C55' H55C 110.8 . . ?
O10' C55' H55D 110.8 . . ?
C56' C55' H55D 110.8 . . ?
H55C C55' H55D 108.8 . . ?
C57' C56' C55' 101.5(8) . . ?
C57' C56' H56C 111.5 . . ?
C55' C56' H56C 111.5 . . ?
C57' C56' H56D 111.5 . . ?
C55' C56' H56D 111.5 . . ?
H56C C56' H56D 109.3 . . ?
C56' C57' C58' 103.5(9) . . ?
C56' C57' H57C 111.1 . . ?
C58' C57' H57C 111.1 . . ?
C56' C57' H57D 111.1 . . ?
C58' C57' H57D 111.1 . . ?
H57C C57' H57D 109.0 . . ?
O10' C58' C57' 104.8(8) . . ?
O10' C58' H58C 110.8 . . ?
C57' C58' H58C 110.8 . . ?
O10' C58' H58D 110.8 . . ?
C57' C58' H58D 110.8 . . ?
H58C C58' H58D 108.9 . . ?
C62 O11 C59 105.0(9) . . ?
C62 O11 Mg2 119.9(9) . . ?
C59 O11 Mg2 131.0(14) . . ?
O11 C59 C60 105.3(10) . . ?
O11 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
O11 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C61 C60 C59 103.8(7) . . ?
C61 C60 H60A 111.0 . . ?
C59 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
C59 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
C60 C61 C62 105.0(9) . . ?
C60 C61 H61A 110.7 . . ?
C62 C61 H61A 110.7 . . ?
C60 C61 H61B 110.7 . . ?
C62 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
O11 C62 C61 101.9(9) . . ?
O11 C62 H62A 111.4 . . ?
C61 C62 H62A 111.4 . . ?
O11 C62 H62B 111.4 . . ?
C61 C62 H62B 111.4 . . ?
H62A C62 H62B 109.2 . . ?
C62' O11' C59' 107.5(15) . . ?
C62' O11' Mg2 119.7(15) . . ?
C59' O11' Mg2 129(2) . . ?
O11' C59' C60' 106.0(15) . . ?
O11' C59' H59C 110.5 . . ?
C60' C59' H59C 110.5 . . ?
O11' C59' H59D 110.5 . . ?
C60' C59' H59D 110.5 . . ?
H59C C59' H59D 108.7 . . ?
C61' C60' C59' 102.3(16) . . ?
C61' C60' H60C 111.3 . . ?
C59' C60' H60C 111.3 . . ?
C61' C60' H60D 111.3 . . ?
C59' C60' H60D 111.3 . . ?
H60C C60' H60D 109.2 . . ?
C60' C61' C62' 103.9(12) . . ?
C60' C61' H61C 111.0 . . ?
C62' C61' H61C 111.0 . . ?
C60' C61' H61D 111.0 . . ?
C62' C61' H61D 111.0 . . ?
H61C C61' H61D 109.0 . . ?
O11' C62' C61' 108.8(11) . . ?
O11' C62' H62C 109.9 . . ?
C61' C62' H62C 109.9 . . ?
O11' C62' H62D 109.9 . . ?
C61' C62' H62D 109.9 . . ?
H62C C62' H62D 108.3 . . ?
C63 O12 C66 108.1(3) . . ?
C63 O12 Mg2 124.0(2) . . ?
C66 O12 Mg2 123.2(3) . . ?
O12 C63 C64 105.3(4) . . ?
O12 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
O12 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C65 C64 C63 104.8(4) . . ?
C65 C64 H64A 110.8 . . ?
C63 C64 H64A 110.8 . . ?
C65 C64 H64B 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
C66 C65 C64 100.4(4) . . ?
C66 C65 H65A 111.7 . . ?
C64 C65 H65A 111.7 . . ?
C66 C65 H65B 111.7 . . ?
C64 C65 H65B 111.7 . . ?
H65A C65 H65B 109.5 . . ?
O12 C66 C65 105.7(4) . . ?
O12 C66 H66A 110.6 . . ?
C65 C66 H66A 110.6 . . ?
O12 C66 H66B 110.6 . . ?
C65 C66 H66B 110.6 . . ?
H66A C66 H66B 108.7 . . ?
C70 O13 C67 104.7(4) . . ?
O13 C67 C68 107.0(5) . . ?
O13 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
O13 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 C69 100.8(5) . . ?
C67 C68 H68A 111.6 . . ?
C69 C68 H68A 111.6 . . ?
C67 C68 H68B 111.6 . . ?
C69 C68 H68B 111.6 . . ?
H68A C68 H68B 109.4 . . ?
C70 C69 C68 104.5(5) . . ?
C70 C69 H69A 110.9 . . ?
C68 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C68 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C69 C70 O13 108.3(5) . . ?
C69 C70 H70A 110.0 . . ?
O13 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
O13 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
C74 O14 C71 107.6(5) . . ?
C72 C71 O14 104.9(5) . . ?
C72 C71 H71A 110.8 . . ?
O14 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O14 C71 H71B 110.8 . . ?
H71A C71 H71B 108.8 . . ?
C71 C72 C73 105.3(5) . . ?
C71 C72 H72A 110.7 . . ?
C73 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C74 C73 C72 106.9(5) . . ?
C74 C73 H73A 110.3 . . ?
C72 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
C72 C73 H73B 110.3 . . ?
H73A C73 H73B 108.6 . . ?
C73 C74 O14 106.1(6) . . ?
C73 C74 H74A 110.5 . . ?
O14 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
O14 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C78 O15 C75 94(4) . . ?
O15 C75 C76 116(4) . . ?
O15 C75 H75A 108.3 . . ?
C76 C75 H75A 108.3 . . ?
O15 C75 H75B 108.3 . . ?
C76 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C75 C76 C77 99(3) . . ?
C75 C76 H76A 112.0 . . ?
C77 C76 H76A 112.0 . . ?
C75 C76 H76B 112.0 . . ?
C77 C76 H76B 112.0 . . ?
H76A C76 H76B 109.7 . . ?
C78 C77 C76 102(3) . . ?
C78 C77 H77A 111.3 . . ?
C76 C77 H77A 111.3 . . ?
C78 C77 H77B 111.3 . . ?
C76 C77 H77B 111.3 . . ?
H77A C77 H77B 109.2 . . ?
O15 C78 C77 115(4) . . ?
O15 C78 H78A 108.6 . . ?
C77 C78 H78A 108.6 . . ?
O15 C78 H78B 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.5 . . ?

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
C6 C1 C2 C3 0.5(5) . . . . ?
Fe1 C1 C2 C3 -178.4(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C5 -3.0(6) . . . . ?
C2 C3 C4 F1 177.7(3) . . . . ?
F1 C4 C5 C6 -178.2(4) . . . . ?
C3 C4 C5 C6 2.5(6) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
Fe1 C1 C6 C5 177.8(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
Fe1 C7 C8 C9 -146.3(3) . . . . ?
Fe1 C7 C8 C9 132.1(3) 2_565 . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C8 C9 C10 C11 3.7(6) . . . . ?
C8 C9 C10 F2 -176.1(3) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
F2 C10 C11 C12 177.4(3) . . . . ?
C10 C11 C12 C7 -0.4(6) . . . . ?
C8 C7 C12 C11 1.6(6) . . . . ?
Fe1 C7 C12 C11 146.1(3) . . . . ?
Fe1 C7 C12 C11 -132.3(3) 2_565 . . . ?
C18 C13 C14 C15 0.1(8) . . . . ?
Fe2 C13 C14 C15 -179.0(6) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C14 C15 C16 C17 1.8(9) . . . . ?
C14 C15 C16 F3 179.9(5) . . . . ?
C15 C16 C17 C18 -2.3(9) . . . . ?
F3 C16 C17 C18 179.5(5) . . . . ?
C14 C13 C18 C17 -0.8(9) . . . . ?
Fe2 C13 C18 C17 178.3(6) . . . . ?
C16 C17 C18 C13 1.8(9) . . . . ?
C18' C13' C14' C15' -0.3(3) . . . . ?
Fe2 C13' C14' C15' -178.7(9) . . . . ?
C13' C14' C15' C16' 0.0(3) . . . . ?
C14' C15' C16' C17' -0.1(7) . . . . ?
C14' C15' C16' F3' 179.9(4) . . . . ?
C15' C16' C17' C18' 0.4(9) . . . . ?
F3' C16' C17' C18' -179.5(5) . . . . ?
C14' C13' C18' C17' 0.6(6) . . . . ?
Fe2 C13' C18' C17' 179.1(9) . . . . ?
C16' C17' C18' C13' -0.7(8) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
Fe2 C19 C20 C21 144.6(3) . . . . ?
Fe2 C19 C20 C21 -136.5(3) 2_766 . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C20 C21 C22 F4 179.4(3) . . . . ?
F4 C22 C23 C24 179.6(3) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 1.8(6) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
Fe2 C19 C24 C23 -144.4(3) . . . . ?
Fe2 C19 C24 C23 139.2(3) 2_766 . . . ?
Mg1 O1 C26 C27 15.2(5) . . . . ?
Mg1 O1 C26 C25 -164.6(2) . . . . ?
O1 C26 C27 C28 -3.2(6) . . . . ?
C25 C26 C27 C28 176.6(4) . . . . ?
Mg1 O2 C28 C27 -1.2(5) . . . . ?
Mg1 O2 C28 C29 178.3(3) . . . . ?
C26 C27 C28 O2 -4.5(6) . . . . ?
C26 C27 C28 C29 176.1(4) . . . . ?
C33 O3 C30 C31 0.9(5) . . . . ?
Mg1 O3 C30 C31 -158.3(3) . . . . ?
O3 C30 C31 C32 23.4(5) . . . . ?
C30 C31 C32 C33 -37.0(5) . . . . ?
C30 O3 C33 C32 -24.6(4) . . . . ?
Mg1 O3 C33 C32 133.0(3) . . . . ?
C31 C32 C33 O3 38.4(4) . . . . ?
C37 O4 C34 C35 40.1(4) . . . . ?
Mg1 O4 C34 C35 -131.1(3) . . . . ?
O4 C34 C35 C36 -42.1(4) . . . . ?
C34 C35 C36 C37 28.3(5) . . . . ?
C34 O4 C37 C36 -21.5(4) . . . . ?
Mg1 O4 C37 C36 149.1(3) . . . . ?
C35 C36 C37 O4 -5.0(5) . . . . ?
C41 O5 C38 C39 -30.4(4) . . . . ?
Mg1 O5 C38 C39 148.9(3) . . . . ?
O5 C38 C39 C40 9.9(4) . . . . ?
C38 C39 C40 C41 13.2(4) . . . . ?
C38 O5 C41 C40 38.3(4) . . . . ?
Mg1 O5 C41 C40 -141.0(3) . . . . ?
C39 C40 C41 O5 -31.3(4) . . . . ?
C45 O6 C42 C43 0.1(4) . . . . ?
Mg1 O6 C42 C43 163.3(2) . . . . ?
O6 C42 C43 C44 -21.3(4) . . . . ?
C42 C43 C44 C45 33.6(5) . . . . ?
C42 O6 C45 C44 21.3(4) . . . . ?
Mg1 O6 C45 C44 -143.1(3) . . . . ?
C43 C44 C45 O6 -34.2(4) . . . . ?
Mg2 O7 C47 C48 10.6(5) . . . . ?
Mg2 O7 C47 C46 -170.1(3) . . . . ?
O7 C47 C48 C49 4.3(6) . . . . ?
C46 C47 C48 C49 -174.9(4) . . . . ?
Mg2 O8 C49 C48 -7.9(5) . . . . ?
Mg2 O8 C49 C50 172.5(2) . . . . ?
C47 C48 C49 O8 -5.8(6) . . . . ?
C47 C48 C49 C50 173.8(4) . . . . ?
C54 O9 C51 C52 18.9(5) . . . . ?
Mg2 O9 C51 C52 -169.0(3) . . . . ?
O9 C51 C52 C53 1.4(7) . . . . ?
C51 C52 C53 C54 -20.1(7) . . . . ?
C51 O9 C54 C53 -32.0(5) . . . . ?
Mg2 O9 C54 C53 156.2(4) . . . . ?
C52 C53 C54 O9 31.8(7) . . . . ?
C58 O10 C55 C56 18(2) . . . . ?
Mg2 O10 C55 C56 -159.0(13) . . . . ?
O10 C55 C56 C57 -35.8(14) . . . . ?
C55 C56 C57 C58 40.3(13) . . . . ?
C55 O10 C58 C57 7(2) . . . . ?
Mg2 O10 C58 C57 -176.0(16) . . . . ?
C56 C57 C58 O10 -29.5(17) . . . . ?
C58' O10' C55' C56' 17(2) . . . . ?
Mg2 O10' C55' C56' -150.1(16) . . . . ?
O10' C55' C56' C57' -34.8(16) . . . . ?
C55' C56' C57' C58' 39.3(15) . . . . ?
C55' O10' C58' C57' 8(3) . . . . ?
Mg2 O10' C58' C57' 174.5(17) . . . . ?
C56' C57' C58' O10' -30(2) . . . . ?
C62 O11 C59 C60 -36(3) . . . . ?
Mg2 O11 C59 C60 120.6(13) . . . . ?
O11 C59 C60 C61 12(3) . . . . ?
C59 C60 C61 C62 14(2) . . . . ?
C59 O11 C62 C61 44(3) . . . . ?
Mg2 O11 C62 C61 -115.4(9) . . . . ?
C60 C61 C62 O11 -35.7(19) . . . . ?
C62' O11' C59' C60' -26(6) . . . . ?
Mg2 O11' C59' C60' 132(3) . . . . ?
O11' C59' C60' C61' 34(6) . . . . ?
C59' C60' C61' C62' -29(4) . . . . ?
C59' O11' C62' C61' 7(6) . . . . ?
Mg2 O11' C62' C61' -153(2) . . . . ?
C60' C61' C62' O11' 15(5) . . . . ?
C66 O12 C63 C64 -1.7(5) . . . . ?
Mg2 O12 C63 C64 154.8(3) . . . . ?
O12 C63 C64 C65 -22.4(5) . . . . ?
C63 C64 C65 C66 36.7(5) . . . . ?
C63 O12 C66 C65 25.6(5) . . . . ?
Mg2 O12 C66 C65 -131.1(3) . . . . ?
C64 C65 C66 O12 -38.2(5) . . . . ?
C70 O13 C67 C68 19.3(6) . . . . ?
O13 C67 C68 C69 -35.1(6) . . . . ?
C67 C68 C69 C70 37.5(6) . . . . ?
C68 C69 C70 O13 -27.2(6) . . . . ?
C67 O13 C70 C69 5.0(6) . . . . ?
C74 O14 C71 C72 -5.1(7) . . . . ?
O14 C71 C72 C73 21.4(6) . . . . ?
C71 C72 C73 C74 -31.3(7) . . . . ?
C72 C73 C74 O14 27.8(8) . . . . ?
C71 O14 C74 C73 -14.2(8) . . . . ?
C78 O15 C75 C76 37(5) . . . . ?
O15 C75 C76 C77 -27(7) . . . . ?
C75 C76 C77 C78 4(7) . . . . ?
C75 O15 C78 C77 -33(4) . . . . ?
C76 C77 C78 O15 20(6) . . . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1851552'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_1a                  
; 
PROBLEM: _G Main Residue Disorder ............ Percentage = 8 
RESPONSE: One Mg-coordinating THF ligand is modeled as disordered 
over two positions (0.88:0.12). 
;

_vrf_PLAT302_1a                  
; 
PROBLEM: _G Anion/Solvent Disorder ............ Percentage = 50 
RESPONSE: One cocrystallized THF solvent molecule is modeled as 
disordered over two positions (0.53:0.47). 
;

_vrf_PLAT860_1a                  
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 52 
RESPONSE: For each THF disorder analogous bond lengths and angles 
were restrained to be similar. Anisotropic displacement parameters 
for pairs of proximal atoms were constrained to be equivalent. 
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            neisc21
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Fe2, 2(C21 H39 Mg O6), 4(C4 H8 O)'
_chemical_formula_sum            'C94 H140 Fe2 Mg2 O16'
_chemical_formula_weight         1686.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      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                   12.4649(12)
_cell_length_b                   12.9212(12)
_cell_length_c                   15.2879(15)
_cell_angle_alpha                69.5966(19)
_cell_angle_beta                 81.444(2)
_cell_angle_gamma                88.910(2)
_cell_volume                     2280.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.58

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016a)'
_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            32921
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        27.481
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10437
_reflns_number_gt                5850
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
One Mg-coordinating THF ligand and one cocrystallized THF 
solvent molecule are modeled as disordered over two positions 
each (0.88:0.12 and 0.53:0.47, respectively). For each disorder 
analogous bond lengths and angles were restrained to be similar. 
Anisotropic displacement parameters for pairs of proximal atoms 
were constrained to be equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10437
_refine_ls_number_parameters     551
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.983
_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 0.96810(3) 0.42805(3) 0.47054(3) 0.02218(12) Uani 1 1 d . . . . .
C1 C 0.8405(2) 0.3123(2) 0.53635(19) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.7303(3) 0.3276(3) 0.5274(2) 0.0289(7) Uani 1 1 d . . . . .
H2 H 0.707332 0.400421 0.498010 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6526(3) 0.2406(3) 0.5596(2) 0.0367(8) Uani 1 1 d . . . . .
H3 H 0.578832 0.255099 0.552512 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6835(3) 0.1331(3) 0.6020(2) 0.0386(9) Uani 1 1 d . . . . .
H4 H 0.631561 0.073378 0.623081 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7908(3) 0.1142(3) 0.6131(2) 0.0357(8) Uani 1 1 d . . . . .
H5 H 0.813161 0.041116 0.642294 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8660(3) 0.2020(2) 0.5816(2) 0.0291(7) Uani 1 1 d . . . . .
H6 H 0.939001 0.186618 0.591188 0.035 Uiso 1 1 calc R U . . .
C7 C 1.0500(2) 0.3927(2) 0.3558(2) 0.0214(6) Uani 1 1 d . . . . .
C8 C 1.0411(2) 0.4497(2) 0.2608(2) 0.0232(7) Uani 1 1 d . . . . .
H8 H 0.999354 0.514147 0.245706 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0904(2) 0.4168(3) 0.1875(2) 0.0280(7) Uani 1 1 d . . . . .
H9 H 1.082134 0.459199 0.124320 0.034 Uiso 1 1 calc R U . . .
C10 C 1.1513(2) 0.3228(3) 0.2053(2) 0.0283(7) Uani 1 1 d . . . . .
H10 H 1.184533 0.299909 0.155320 0.034 Uiso 1 1 calc R U . . .
C11 C 1.1623(2) 0.2636(3) 0.2979(2) 0.0294(7) Uani 1 1 d . . . . .
H11 H 1.203450 0.198780 0.312086 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1136(2) 0.2980(2) 0.3706(2) 0.0268(7) Uani 1 1 d . . . . .
H12 H 1.123467 0.255684 0.433392 0.032 Uiso 1 1 calc R U . . .
C13 C 0.9144(2) 0.5987(2) 0.4293(2) 0.0240(7) Uani 1 1 d . . . . .
C14 C 0.9511(3) 0.6711(2) 0.3362(2) 0.0245(7) Uani 1 1 d . . . . .
H14 H 1.024523 0.667882 0.309797 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8856(3) 0.7465(2) 0.2818(2) 0.0274(7) Uani 1 1 d . . . . .
H15 H 0.914794 0.792855 0.219625 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7779(3) 0.7551(2) 0.3167(2) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.732840 0.806382 0.279000 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7377(3) 0.6873(2) 0.4077(2) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.664101 0.691853 0.433045 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8041(2) 0.6128(2) 0.4620(2) 0.0251(7) Uani 1 1 d . . . . .
H18 H 0.774329 0.568639 0.524623 0.030 Uiso 1 1 calc R U . . .
MG1 Mg 0.69377(8) 0.22462(8) 0.19576(6) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.64420(17) 0.08270(17) 0.18433(14) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.60248(16) 0.30839(16) 0.09674(13) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.5297(3) -0.0479(3) 0.1645(2) 0.0435(9) Uani 1 1 d . . . . .
H19A H 0.594534 -0.092053 0.164754 0.065 Uiso 1 1 calc R U . . .
H19B H 0.490178 -0.050120 0.114294 0.065 Uiso 1 1 calc R U . . .
H19C H 0.482760 -0.078098 0.225615 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5632(3) 0.0706(3) 0.1470(2) 0.0313(8) Uani 1 1 d . . . . .
C21 C 0.5037(3) 0.1567(3) 0.0931(2) 0.0383(9) Uani 1 1 d . . . . .
H21 H 0.444196 0.136600 0.069392 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5248(3) 0.2693(3) 0.0717(2) 0.0308(8) Uani 1 1 d . . . . .
C23 C 0.4501(3) 0.3510(3) 0.0168(2) 0.0437(9) Uani 1 1 d . . . . .
H23A H 0.430621 0.405417 0.047355 0.066 Uiso 1 1 calc R U . . .
H23B H 0.384150 0.311948 0.015202 0.066 Uiso 1 1 calc R U . . .
H23C H 0.486718 0.388697 -0.047766 0.066 Uiso 1 1 calc R U . . .
O3 O 0.82953(15) 0.24365(16) 0.09363(13) 0.0247(5) Uani 1 1 d . . . . .
C24 C 0.8268(2) 0.2727(3) -0.00653(19) 0.0279(7) Uani 1 1 d . . . . .
H24A H 0.801129 0.348621 -0.033545 0.033 Uiso 1 1 calc R U . . .
H24B H 0.777965 0.220793 -0.017912 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9428(2) 0.2649(3) -0.0502(2) 0.0287(7) Uani 1 1 d . . . . .
H25A H 0.958360 0.316499 -0.116270 0.034 Uiso 1 1 calc R U . . .
H25B H 0.958553 0.188837 -0.048147 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0065(3) 0.2984(3) 0.0138(2) 0.0334(8) Uani 1 1 d . . . . .
H26A H 1.081430 0.271682 0.010536 0.040 Uiso 1 1 calc R U . . .
H26B H 1.009237 0.379615 -0.002429 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9408(2) 0.2413(3) 0.1099(2) 0.0334(8) Uani 1 1 d . . . . .
H27A H 0.963319 0.164251 0.137517 0.040 Uiso 1 1 calc R U . . .
H27B H 0.950209 0.280922 0.153372 0.040 Uiso 1 1 calc R U . . .
O4 O 0.78547(15) 0.13253(15) 0.29966(13) 0.0220(5) Uani 0.876(6) 1 d D . P A 1
C28 C 0.7931(3) 0.0136(3) 0.3239(3) 0.0280(12) Uani 0.876(6) 1 d D . P A 1
H28A H 0.831894 -0.004058 0.269718 0.034 Uiso 0.876(6) 1 calc R U P A 1
H28B H 0.719863 -0.022526 0.341596 0.034 Uiso 0.876(6) 1 calc R U P A 1
C29 C 0.8555(3) -0.0255(3) 0.4066(3) 0.0331(10) Uani 0.876(6) 1 d D . P A 1
H29A H 0.896872 -0.091804 0.407200 0.040 Uiso 0.876(6) 1 calc R U P A 1
H29B H 0.806554 -0.041919 0.467389 0.040 Uiso 0.876(6) 1 calc R U P A 1
C30 C 0.9310(3) 0.0743(3) 0.3866(3) 0.0324(10) Uani 0.876(6) 1 d D . P A 1
H30A H 0.957657 0.073759 0.444640 0.039 Uiso 0.876(6) 1 calc R U P A 1
H30B H 0.993775 0.077040 0.337804 0.039 Uiso 0.876(6) 1 calc R U P A 1
C31 C 0.8572(4) 0.1698(3) 0.3516(3) 0.0266(13) Uani 0.876(6) 1 d D . P A 1
H31A H 0.814700 0.185883 0.405176 0.032 Uiso 0.876(6) 1 calc R U P A 1
H31B H 0.899969 0.237200 0.309591 0.032 Uiso 0.876(6) 1 calc R U P A 1
O4' O 0.78547(15) 0.13253(15) 0.29966(13) 0.0220(5) Uani 0.124(6) 1 d D . P A 5
C28' C 0.816(3) 0.0218(19) 0.302(3) 0.0280(12) Uani 0.124(6) 1 d D . P A 5
H28C H 0.834265 0.020718 0.236611 0.034 Uiso 0.124(6) 1 calc R U P A 5
H28D H 0.755768 -0.032748 0.335860 0.034 Uiso 0.124(6) 1 calc R U P A 5
C29' C 0.914(2) -0.0047(19) 0.3523(18) 0.0331(10) Uani 0.124(6) 1 d D . P A 5
H29C H 0.920581 -0.085348 0.383080 0.040 Uiso 0.124(6) 1 calc R U P A 5
H29D H 0.982123 0.026529 0.308654 0.040 Uiso 0.124(6) 1 calc R U P A 5
C30' C 0.888(2) 0.052(2) 0.4244(15) 0.0324(10) Uani 0.124(6) 1 d D . P A 5
H30C H 0.954781 0.066497 0.447014 0.039 Uiso 0.124(6) 1 calc R U P A 5
H30D H 0.835821 0.006508 0.479102 0.039 Uiso 0.124(6) 1 calc R U P A 5
C31' C 0.839(4) 0.159(2) 0.369(3) 0.0266(13) Uani 0.124(6) 1 d D . P A 5
H31C H 0.785974 0.183953 0.411489 0.032 Uiso 0.124(6) 1 calc R U P A 5
H31D H 0.896372 0.217165 0.336989 0.032 Uiso 0.124(6) 1 calc R U P A 5
O5 O 0.74517(17) 0.37229(15) 0.20718(13) 0.0253(5) Uani 1 1 d . . . . .
C32 C 0.7690(3) 0.4731(2) 0.1260(2) 0.0355(8) Uani 1 1 d . . . . .
H32A H 0.715983 0.481139 0.082016 0.043 Uiso 1 1 calc R U . . .
H32B H 0.842753 0.471995 0.091927 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7612(3) 0.5677(2) 0.1635(2) 0.0323(8) Uani 1 1 d . . . . .
H33A H 0.834245 0.595158 0.165007 0.039 Uiso 1 1 calc R U . . .
H33B H 0.721689 0.629529 0.124201 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6989(3) 0.5169(3) 0.2622(2) 0.0397(9) Uani 1 1 d . . . . .
H34A H 0.718443 0.554579 0.304346 0.048 Uiso 1 1 calc R U . . .
H34B H 0.619592 0.520105 0.261737 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7343(3) 0.4016(3) 0.2917(2) 0.0310(8) Uani 1 1 d . . . . .
H35A H 0.804606 0.395995 0.315602 0.037 Uiso 1 1 calc R U . . .
H35B H 0.679768 0.352255 0.342045 0.037 Uiso 1 1 calc R U . . .
O6 O 0.56134(16) 0.21560(16) 0.30117(13) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.4735(2) 0.2925(3) 0.2875(2) 0.0308(8) Uani 1 1 d . . . . .
H36A H 0.420171 0.272415 0.253630 0.037 Uiso 1 1 calc R U . . .
H36B H 0.501664 0.369008 0.251302 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4229(3) 0.2814(3) 0.3865(2) 0.0357(8) Uani 1 1 d . . . . .
H37A H 0.346703 0.304636 0.388648 0.043 Uiso 1 1 calc R U . . .
H37B H 0.464586 0.325168 0.412596 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4295(3) 0.1578(3) 0.4392(2) 0.0343(8) Uani 1 1 d . . . . .
H38A H 0.432015 0.142192 0.507028 0.041 Uiso 1 1 calc R U . . .
H38B H 0.366643 0.116517 0.433065 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5350(3) 0.1274(2) 0.3910(2) 0.0294(7) Uani 1 1 d . . . . .
H39A H 0.593550 0.120523 0.429621 0.035 Uiso 1 1 calc R U . . .
H39B H 0.525359 0.056212 0.381663 0.035 Uiso 1 1 calc R U . . .
O7 O 0.43477(18) 0.55993(18) 0.22275(17) 0.0397(6) Uani 1 1 d . . . . .
C40 C 0.4456(3) 0.6658(3) 0.2329(3) 0.0502(10) Uani 1 1 d . . . . .
H40A H 0.508920 0.708614 0.188966 0.060 Uiso 1 1 calc R U . . .
H40B H 0.455844 0.656101 0.298195 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3425(3) 0.7251(3) 0.2101(2) 0.0367(8) Uani 1 1 d . . . . .
H41A H 0.348688 0.770083 0.142174 0.044 Uiso 1 1 calc R U . . .
H41B H 0.323592 0.773254 0.247837 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2597(3) 0.6302(3) 0.2373(2) 0.0309(8) Uani 1 1 d . . . . .
H42A H 0.231400 0.604481 0.305728 0.037 Uiso 1 1 calc R U . . .
H42B H 0.198234 0.651890 0.201222 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3250(3) 0.5425(3) 0.2113(3) 0.0387(9) Uani 1 1 d . . . . .
H43A H 0.296878 0.467835 0.253329 0.046 Uiso 1 1 calc R U . . .
H43B H 0.321174 0.549864 0.145236 0.046 Uiso 1 1 calc R U . . .
O8 O 0.0643(4) -0.0014(4) 0.0590(3) 0.0461(13) Uani 0.527(3) 1 d D . P B 1
C44 C 0.1544(5) 0.0359(6) -0.0165(5) 0.0416(14) Uani 0.527(3) 1 d D . P B 1
H44A H 0.139624 0.108540 -0.062490 0.050 Uiso 0.527(3) 1 calc R U P B 1
H44B H 0.166564 -0.017529 -0.049970 0.050 Uiso 0.527(3) 1 calc R U P B 1
C45 C 0.2532(6) 0.0454(7) 0.0276(5) 0.0457(14) Uani 0.527(3) 1 d D . P B 1
H45A H 0.291201 0.118228 -0.005339 0.055 Uiso 0.527(3) 1 calc R U P B 1
H45B H 0.304541 -0.013437 0.025601 0.055 Uiso 0.527(3) 1 calc R U P B 1
C46 C 0.2063(13) 0.0318(11) 0.1299(8) 0.042(3) Uani 0.527(3) 1 d D . P B 1
H46A H 0.258014 -0.003793 0.173901 0.050 Uiso 0.527(3) 1 calc R U P B 1
H46B H 0.186179 0.103656 0.136213 0.050 Uiso 0.527(3) 1 calc R U P B 1
C47 C 0.1073(6) -0.0424(7) 0.1464(5) 0.0401(16) Uani 0.527(3) 1 d D . P B 1
H47A H 0.127628 -0.120336 0.160835 0.048 Uiso 0.527(3) 1 calc R U P B 1
H47B H 0.053734 -0.036954 0.199243 0.048 Uiso 0.527(3) 1 calc R U P B 1
O8' O 0.2264(4) 0.1576(4) 0.0561(3) 0.0396(14) Uani 0.473(3) 1 d D . P B 5
C44' C 0.1990(16) 0.0633(11) 0.1390(9) 0.042(3) Uani 0.473(3) 1 d D . P B 5
H44C H 0.145202 0.081819 0.185371 0.050 Uiso 0.473(3) 1 calc R U P B 5
H44D H 0.264438 0.035881 0.168531 0.050 Uiso 0.473(3) 1 calc R U P B 5
C45' C 0.1516(8) -0.0235(8) 0.1082(6) 0.0401(16) Uani 0.473(3) 1 d D . P B 5
H45C H 0.073462 -0.013110 0.103780 0.048 Uiso 0.473(3) 1 calc R U P B 5
H45D H 0.161912 -0.099283 0.151419 0.048 Uiso 0.473(3) 1 calc R U P B 5
C46' C 0.2202(7) 0.0008(6) 0.0105(5) 0.0416(14) Uani 0.473(3) 1 d D . P B 5
H46C H 0.291643 -0.033737 0.015633 0.050 Uiso 0.473(3) 1 calc R U P B 5
H46D H 0.182148 -0.025125 -0.030823 0.050 Uiso 0.473(3) 1 calc R U P B 5
C47' C 0.2321(7) 0.1265(6) -0.0254(5) 0.0457(14) Uani 0.473(3) 1 d D . P B 5
H47C H 0.302507 0.151613 -0.066924 0.055 Uiso 0.473(3) 1 calc R U P B 5
H47D H 0.172964 0.159915 -0.061770 0.055 Uiso 0.473(3) 1 calc R U P B 5


_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 C7 2.082(3) . ?
FE1 C1 2.084(3) . ?
FE1 C13 2.193(3) . ?
FE1 C13 2.212(3) 2_766 ?
FE1 FE1 2.5175(9) 2_766 ?
C1 C6 1.404(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.402(4) . ?
C7 C12 1.414(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.415(4) . ?
C13 C18 1.422(4) . ?
C13 FE1 2.212(3) 2_766 ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
MG1 O1 2.018(2) . ?
MG1 O2 2.020(2) . ?
MG1 O3 2.079(2) . ?
MG1 O5 2.096(2) . ?
MG1 O4 2.101(2) . ?
MG1 O4' 2.101(2) . ?
MG1 O6 2.102(2) . ?
O1 C20 1.268(4) . ?
O2 C22 1.266(4) . ?
C19 C20 1.515(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.407(5) . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.504(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O3 C27 1.443(3) . ?
O3 C24 1.449(3) . ?
C24 C25 1.516(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O4 C28 1.455(4) . ?
O4 C31 1.469(4) . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O4' C28' 1.466(15) . ?
O4' C31' 1.468(15) . ?
C28' C29' 1.516(16) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.516(18) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.517(16) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
O5 C32 1.450(3) . ?
O5 C35 1.456(3) . ?
C32 C33 1.516(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.514(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.477(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O6 C39 1.442(3) . ?
O6 C36 1.454(3) . ?
C36 C37 1.509(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.524(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O7 C43 1.436(4) . ?
O7 C40 1.440(4) . ?
C40 C41 1.506(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.518(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O8 C47 1.437(9) . ?
O8 C44 1.439(7) . ?
C44 C45 1.516(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O8' C44' 1.421(13) . ?
O8' C47' 1.430(8) . ?
C44' C45' 1.519(11) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' C46' 1.537(10) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.524(9) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 FE1 C1 108.82(11) . . ?
C7 FE1 C13 111.93(11) . . ?
C1 FE1 C13 112.69(12) . . ?
C7 FE1 C13 105.53(11) . 2_766 ?
C1 FE1 C13 107.24(11) . 2_766 ?
C13 FE1 C13 110.28(9) . 2_766 ?
C7 FE1 FE1 124.09(8) . 2_766 ?
C1 FE1 FE1 126.61(8) . 2_766 ?
C13 FE1 FE1 55.49(8) . 2_766 ?
C13 FE1 FE1 54.79(8) 2_766 2_766 ?
C6 C1 C2 114.1(3) . . ?
C6 C1 FE1 118.1(2) . . ?
C2 C1 FE1 126.8(2) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 123.9(3) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
C8 C7 C12 113.8(3) . . ?
C8 C7 FE1 125.7(2) . . ?
C12 C7 FE1 120.2(2) . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 123.4(3) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
C14 C13 C18 113.3(3) . . ?
C14 C13 FE1 118.1(2) . . ?
C18 C13 FE1 116.1(2) . . ?
C14 C13 FE1 115.4(2) . 2_766 ?
C18 C13 FE1 117.7(2) . 2_766 ?
FE1 C13 FE1 69.71(9) . 2_766 ?
C15 C14 C13 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 123.8(3) . . ?
C17 C18 H18 118.1 . . ?
C13 C18 H18 118.1 . . ?
O1 MG1 O2 88.87(9) . . ?
O1 MG1 O3 92.77(9) . . ?
O2 MG1 O3 91.39(9) . . ?
O1 MG1 O5 179.81(10) . . ?
O2 MG1 O5 90.96(8) . . ?
O3 MG1 O5 87.15(8) . . ?
O1 MG1 O4 89.28(8) . . ?
O2 MG1 O4 178.02(9) . . ?
O3 MG1 O4 89.38(8) . . ?
O5 MG1 O4 90.89(8) . . ?
O1 MG1 O4' 89.28(8) . . ?
O2 MG1 O4' 178.02(9) . . ?
O3 MG1 O4' 89.38(8) . . ?
O5 MG1 O4' 90.89(8) . . ?
O1 MG1 O6 91.58(9) . . ?
O2 MG1 O6 89.33(9) . . ?
O3 MG1 O6 175.60(9) . . ?
O5 MG1 O6 88.50(8) . . ?
O4 MG1 O6 90.04(8) . . ?
O4' MG1 O6 90.04(8) . . ?
C20 O1 MG1 125.9(2) . . ?
C22 O2 MG1 126.8(2) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 125.5(3) . . ?
O1 C20 C19 115.4(3) . . ?
C21 C20 C19 119.1(3) . . ?
C22 C21 C20 125.4(3) . . ?
C22 C21 H21 117.3 . . ?
C20 C21 H21 117.3 . . ?
O2 C22 C21 124.4(3) . . ?
O2 C22 C23 116.9(3) . . ?
C21 C22 C23 118.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 O3 C24 109.5(2) . . ?
C27 O3 MG1 125.33(16) . . ?
C24 O3 MG1 124.91(17) . . ?
O3 C24 C25 105.5(2) . . ?
O3 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
O3 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 C26 101.5(2) . . ?
C24 C25 H25A 111.5 . . ?
C26 C25 H25A 111.5 . . ?
C24 C25 H25B 111.5 . . ?
C26 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 C25 101.9(2) . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
O3 C27 C26 105.3(2) . . ?
O3 C27 H27A 110.7 . . ?
C26 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 O4 C31 108.8(3) . . ?
C28 O4 MG1 120.95(19) . . ?
C31 O4 MG1 130.0(2) . . ?
O4 C28 C29 106.2(3) . . ?
O4 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
O4 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 101.7(3) . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
C30 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
C31 C30 C29 102.1(3) . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30B 111.4 . . ?
C29 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
O4 C31 C30 104.8(3) . . ?
O4 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C28' O4' C31' 108.3(13) . . ?
C28' O4' MG1 117.8(10) . . ?
C31' O4' MG1 133.6(9) . . ?
O4' C28' C29' 105.7(13) . . ?
O4' C28' H28C 110.6 . . ?
C29' C28' H28C 110.6 . . ?
O4' C28' H28D 110.6 . . ?
C29' C28' H28D 110.6 . . ?
H28C C28' H28D 108.7 . . ?
C30' C29' C28' 101.5(14) . . ?
C30' C29' H29C 111.5 . . ?
C28' C29' H29C 111.5 . . ?
C30' C29' H29D 111.5 . . ?
C28' C29' H29D 111.5 . . ?
H29C C29' H29D 109.3 . . ?
C29' C30' C31' 102.8(15) . . ?
C29' C30' H30C 111.2 . . ?
C31' C30' H30C 111.2 . . ?
C29' C30' H30D 111.2 . . ?
C31' C30' H30D 111.2 . . ?
H30C C30' H30D 109.1 . . ?
O4' C31' C30' 105.6(13) . . ?
O4' C31' H31C 110.6 . . ?
C30' C31' H31C 110.6 . . ?
O4' C31' H31D 110.6 . . ?
C30' C31' H31D 110.6 . . ?
H31C C31' H31D 108.8 . . ?
C32 O5 C35 107.8(2) . . ?
C32 O5 MG1 122.41(17) . . ?
C35 O5 MG1 127.66(17) . . ?
O5 C32 C33 106.7(2) . . ?
O5 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O5 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 103.8(2) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C35 C34 C33 102.7(3) . . ?
C35 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
O5 C35 C34 105.4(2) . . ?
O5 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
O5 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C39 O6 C36 109.4(2) . . ?
C39 O6 MG1 126.69(17) . . ?
C36 O6 MG1 123.39(17) . . ?
O6 C36 C37 104.0(2) . . ?
O6 C36 H36A 111.0 . . ?
C37 C36 H36A 111.0 . . ?
O6 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C36 C37 C38 102.0(3) . . ?
C36 C37 H37A 111.4 . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.2 . . ?
C39 C38 C37 103.7(2) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
O6 C39 C38 106.2(2) . . ?
O6 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
O6 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C43 O7 C40 109.3(2) . . ?
O7 C40 C41 106.8(3) . . ?
O7 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
O7 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C40 C41 C42 102.4(3) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 102.7(3) . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
C41 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
O7 C43 C42 106.1(3) . . ?
O7 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
O7 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C47 O8 C44 107.9(5) . . ?
O8 C44 C45 107.1(5) . . ?
O8 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O8 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 C46 104.0(7) . . ?
C44 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 101.2(7) . . ?
C47 C46 H46A 111.5 . . ?
C45 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C45 C46 H46B 111.5 . . ?
H46A C46 H46B 109.4 . . ?
O8 C47 C46 104.2(7) . . ?
O8 C47 H47A 110.9 . . ?
C46 C47 H47A 110.9 . . ?
O8 C47 H47B 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C44' O8' C47' 109.7(6) . . ?
O8' C44' C45' 106.4(9) . . ?
O8' C44' H44C 110.4 . . ?
C45' C44' H44C 110.4 . . ?
O8' C44' H44D 110.4 . . ?
C45' C44' H44D 110.4 . . ?
H44C C44' H44D 108.6 . . ?
C44' C45' C46' 100.5(8) . . ?
C44' C45' H45C 111.7 . . ?
C46' C45' H45C 111.7 . . ?
C44' C45' H45D 111.7 . . ?
C46' C45' H45D 111.7 . . ?
H45C C45' H45D 109.4 . . ?
C47' C46' C45' 101.8(6) . . ?
C47' C46' H46C 111.4 . . ?
C45' C46' H46C 111.4 . . ?
C47' C46' H46D 111.4 . . ?
C45' C46' H46D 111.4 . . ?
H46C C46' H46D 109.3 . . ?
O8' C47' C46' 106.5(6) . . ?
O8' C47' H47C 110.4 . . ?
C46' C47' H47C 110.4 . . ?
O8' C47' H47D 110.4 . . ?
C46' C47' H47D 110.4 . . ?
H47C C47' H47D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(4) . . . . ?
FE1 C1 C2 C3 167.8(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
FE1 C1 C6 C5 -168.0(2) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
FE1 C7 C8 C9 -174.2(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
FE1 C7 C12 C11 173.9(2) . . . . ?
C18 C13 C14 C15 -1.4(4) . . . . ?
FE1 C13 C14 C15 139.2(2) . . . . ?
FE1 C13 C14 C15 -141.3(2) 2_766 . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C14 C13 C18 C17 1.9(4) . . . . ?
FE1 C13 C18 C17 -139.4(2) . . . . ?
FE1 C13 C18 C17 140.9(2) 2_766 . . . ?
MG1 O1 C20 C21 11.1(5) . . . . ?
MG1 O1 C20 C19 -168.3(2) . . . . ?
O1 C20 C21 C22 0.4(6) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
MG1 O2 C22 C21 -14.9(4) . . . . ?
MG1 O2 C22 C23 163.9(2) . . . . ?
C20 C21 C22 O2 1.5(5) . . . . ?
C20 C21 C22 C23 -177.2(3) . . . . ?
C27 O3 C24 C25 11.6(3) . . . . ?
MG1 O3 C24 C25 -174.24(18) . . . . ?
O3 C24 C25 C26 -32.2(3) . . . . ?
C24 C25 C26 C27 39.9(3) . . . . ?
C24 O3 C27 C26 14.2(3) . . . . ?
MG1 O3 C27 C26 -159.93(19) . . . . ?
C25 C26 C27 O3 -33.9(3) . . . . ?
C31 O4 C28 C29 10.5(4) . . . . ?
MG1 O4 C28 C29 -174.6(2) . . . . ?
O4 C28 C29 C30 -31.6(4) . . . . ?
C28 C29 C30 C31 40.0(4) . . . . ?
C28 O4 C31 C30 15.2(4) . . . . ?
MG1 O4 C31 C30 -159.0(2) . . . . ?
C29 C30 C31 O4 -34.4(4) . . . . ?
C31' O4' C28' C29' -16(4) . . . . ?
MG1 O4' C28' C29' 157.7(17) . . . . ?
O4' C28' C29' C30' 35(3) . . . . ?
C28' C29' C30' C31' -40(3) . . . . ?
C28' O4' C31' C30' -9(4) . . . . ?
MG1 O4' C31' C30' 178.3(13) . . . . ?
C29' C30' C31' O4' 31(4) . . . . ?
C35 O5 C32 C33 -5.6(3) . . . . ?
MG1 O5 C32 C33 159.03(19) . . . . ?
O5 C32 C33 C34 -17.2(3) . . . . ?
C32 C33 C34 C35 32.8(3) . . . . ?
C32 O5 C35 C34 27.0(3) . . . . ?
MG1 O5 C35 C34 -136.6(2) . . . . ?
C33 C34 C35 O5 -37.0(3) . . . . ?
C39 O6 C36 C37 27.6(3) . . . . ?
MG1 O6 C36 C37 -160.03(19) . . . . ?
O6 C36 C37 C38 -37.9(3) . . . . ?
C36 C37 C38 C39 34.2(3) . . . . ?
C36 O6 C39 C38 -5.5(3) . . . . ?
MG1 O6 C39 C38 -177.59(19) . . . . ?
C37 C38 C39 O6 -18.5(3) . . . . ?
C43 O7 C40 C41 -9.9(4) . . . . ?
O7 C40 C41 C42 28.3(4) . . . . ?
C40 C41 C42 C43 -35.0(3) . . . . ?
C40 O7 C43 C42 -12.9(4) . . . . ?
C41 C42 C43 O7 30.1(3) . . . . ?
C47 O8 C44 C45 -14.9(8) . . . . ?
O8 C44 C45 C46 -10.4(9) . . . . ?
C44 C45 C46 C47 29.9(11) . . . . ?
C44 O8 C47 C46 34.7(9) . . . . ?
C45 C46 C47 O8 -39.5(11) . . . . ?
C47' O8' C44' C45' -18.0(15) . . . . ?
O8' C44' C45' C46' 34.7(14) . . . . ?
C44' C45' C46' C47' -37.3(11) . . . . ?
C44' O8' C47' C46' -7.0(12) . . . . ?
C45' C46' C47' O8' 28.4(9) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1851558'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_3                   
; 
PROBLEM: _G Main Residue Disorder ..............(Resd  1) .. 7 % 
RESPONSE: The metal site is modeled as a disorder of Fe and Mg 
(0.576(2):0.424(2)). 
;

_vrf_PLAT302_3                   
; 
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2-5) .. 100 % 
RESPONSE: Both THF ligands are modeled as disordered over two positions 
(0.741(5):0.259(5) and 0.721(3):0.279(3) for THF molecules O5/C11-C14 
and O6/C15-C18, respectively). 
;

_vrf_PLAT860_3                   
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 52 
RESPONSE: Both atom types at the metal site were constrained to be 
isopositional and to have equivalent anisotropic displacement 
parameters. Analogous bond lengths and angles among the disordered 
THF ligands were restrained to be similar. Anisotropic displacement 
parameters for pairs of proximal atoms were constrained to be 
equivalent. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neisc31
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 Fe0.58 Mg0.42 O6'
_chemical_formula_sum            'C18 H30 Fe0.58 Mg0.42 O6'
_chemical_formula_weight         384.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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/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                   15.2106(8)
_cell_length_b                   11.1429(6)
_cell_length_c                   12.9636(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.0312(10)
_cell_angle_gamma                90
_cell_volume                     2006.76(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4093
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      38.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_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            66978
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         38.677
_diffrn_reflns_theta_full        37.785
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11048
_reflns_number_gt                8035
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
The metal site is modeled as a disorder of Fe and Mg 
(0.576(2):0.424(2)). Both THF ligands are modeled as disordered 
over two positions (0.741(5):0.259(5) and 0.721(3):0.279(3) for 
THF molecules O5/C11-C14 and O6/C15-C18, respectively). 
  
Both atom types at the metal site were constrained to be 
isopositional and to have equivalent anisotropic displacement 
parameters. Analogous bond lengths and angles among the disordered 
THF ligands were restrained to be similar. Anisotropic displacement 
parameters for pairs of proximal atoms were constrained to be 
equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+0.3057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11048
_refine_ls_number_parameters     257
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.021
_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
Fe1 Fe 0.26138(2) 0.26321(2) 0.26796(2) 0.01571(5) Uani 0.5763(18) 1 d . . P A
1
Mg1 Mg 0.26138(2) 0.26321(2) 0.26796(2) 0.01571(5) Uani 0.4237(18) 1 d . . P A
5
O1 O 0.19537(5) 0.37555(6) 0.33776(6) 0.02167(13) Uani 1 1 d . . . . .
O2 O 0.32015(5) 0.41065(6) 0.22708(6) 0.02067(13) Uani 1 1 d . . . . .
C1 C 0.12658(8) 0.54806(10) 0.38025(9) 0.0281(2) Uani 1 1 d . . . . .
H1A H 0.148728 0.523286 0.459379 0.042 Uiso 1 1 calc R U . . .
H1B H 0.059256 0.524094 0.338872 0.042 Uiso 1 1 calc R U . . .
H1C H 0.131986 0.635424 0.376368 0.042 Uiso 1 1 calc R U . . .
C2 C 0.18793(6) 0.48848(8) 0.32804(7) 0.01965(15) Uani 1 1 d . . . . .
C3 C 0.23216(7) 0.56076(8) 0.27384(9) 0.02358(17) Uani 1 1 d . . . . .
H3 H 0.218630 0.644319 0.268617 0.028 Uiso 1 1 calc R U . . .
C4 C 0.29482(6) 0.51854(8) 0.22690(8) 0.01908(15) Uani 1 1 d . . . . .
C5 C 0.33634(8) 0.60711(9) 0.17025(10) 0.0288(2) Uani 1 1 d . . . . .
H5A H 0.406468 0.598043 0.201266 0.043 Uiso 1 1 calc R U . . .
H5B H 0.320166 0.688981 0.184032 0.043 Uiso 1 1 calc R U . . .
H5C H 0.309275 0.591677 0.088784 0.043 Uiso 1 1 calc R U . . .
O3 O 0.32630(5) 0.15534(6) 0.19326(6) 0.02357(14) Uani 1 1 d . . . . .
O4 O 0.20116(5) 0.11359(6) 0.30245(6) 0.01983(12) Uani 1 1 d . . . . .
C6 C 0.36739(7) -0.00961(9) 0.10819(9) 0.02561(18) Uani 1 1 d . . . . .
H6A H 0.353033 0.037113 0.039154 0.038 Uiso 1 1 calc R U . . .
H6B H 0.346499 -0.092799 0.088197 0.038 Uiso 1 1 calc R U . . .
H6C H 0.436844 -0.007874 0.154551 0.038 Uiso 1 1 calc R U . . .
C7 C 0.31465(6) 0.04398(8) 0.17400(7) 0.01912(15) Uani 1 1 d . . . . .
C8 C 0.25815(7) -0.03107(8) 0.20992(8) 0.02178(16) Uani 1 1 d . . . . .
H8 H 0.254574 -0.113599 0.190239 0.026 Uiso 1 1 calc R U . . .
C9 C 0.20666(6) 0.00681(7) 0.27266(7) 0.01755(14) Uani 1 1 d . . . . .
C10 C 0.15334(8) -0.08653(8) 0.30994(9) 0.02586(18) Uani 1 1 d . . . . .
H10A H 0.087596 -0.058692 0.291860 0.039 Uiso 1 1 calc R U . . .
H10B H 0.186759 -0.099093 0.391599 0.039 Uiso 1 1 calc R U . . .
H10C H 0.151166 -0.162227 0.270478 0.039 Uiso 1 1 calc R U . . .
O5 O 0.13610(5) 0.28056(8) 0.10891(6) 0.02761(16) Uani 0.741(5) 1 d D . P A 1
C11 C 0.03985(11) 0.2879(3) 0.10209(15) 0.0340(5) Uani 0.741(5) 1 d D . P A 1
H11A H 0.028329 0.367551 0.128018 0.041 Uiso 0.741(5) 1 calc R U P A 1
H11B H 0.029097 0.225504 0.150116 0.041 Uiso 0.741(5) 1 calc R U P A 1
C12 C -0.0251(3) 0.2691(6) -0.0169(3) 0.0540(12) Uani 0.741(5) 1 d D . P A 1
H12A H -0.083054 0.320272 -0.038106 0.065 Uiso 0.741(5) 1 calc R U P A 1
H12B H -0.045574 0.184133 -0.030544 0.065 Uiso 0.741(5) 1 calc R U P A 1
C13 C 0.0334(3) 0.3041(3) -0.0852(3) 0.0294(6) Uani 0.741(5) 1 d D . P A 1
H13A H 0.027136 0.242121 -0.142544 0.035 Uiso 0.741(5) 1 calc R U P A 1
H13B H 0.011130 0.381909 -0.123878 0.035 Uiso 0.741(5) 1 calc R U P A 1
C14 C 0.1373(2) 0.3131(2) 0.0013(2) 0.0229(4) Uani 0.741(5) 1 d D . P A 1
H14A H 0.178980 0.257670 -0.018248 0.027 Uiso 0.741(5) 1 calc R U P A 1
H14B H 0.161742 0.395939 0.004085 0.027 Uiso 0.741(5) 1 calc R U P A 1
O6 O 0.38538(5) 0.24619(7) 0.42789(6) 0.02490(15) Uani 0.721(3) 1 d D . P A 1
C15 C 0.3939(4) 0.1608(5) 0.5151(5) 0.0252(6) Uani 0.721(3) 1 d D . P A 1
H15A H 0.384439 0.078025 0.484830 0.030 Uiso 0.721(3) 1 calc R U P A 1
H15B H 0.345376 0.177260 0.546035 0.030 Uiso 0.721(3) 1 calc R U P A 1
C16 C 0.4943(5) 0.1762(7) 0.6054(5) 0.0324(8) Uani 0.721(3) 1 d D . P A 1
H16A H 0.518316 0.100772 0.648017 0.039 Uiso 0.721(3) 1 calc R U P A 1
H16B H 0.496820 0.241005 0.658740 0.039 Uiso 0.721(3) 1 calc R U P A 1
C17 C 0.5519(3) 0.2095(4) 0.5361(3) 0.0387(7) Uani 0.721(3) 1 d D . P A 1
H17A H 0.610413 0.255876 0.581714 0.046 Uiso 0.721(3) 1 calc R U P A 1
H17B H 0.570548 0.137273 0.505268 0.046 Uiso 0.721(3) 1 calc R U P A 1
C18 C 0.47935(10) 0.28642(16) 0.44186(13) 0.0289(3) Uani 0.721(3) 1 d D . P A 1
H18A H 0.487971 0.372362 0.463000 0.035 Uiso 0.721(3) 1 calc R U P A 1
H18B H 0.488102 0.275867 0.370797 0.035 Uiso 0.721(3) 1 calc R U P A 1
O5' O 0.13610(5) 0.28056(8) 0.10891(6) 0.02761(16) Uani 0.259(5) 1 d D . P A 5
C11' C 0.0427(4) 0.2335(7) 0.0894(5) 0.0340(5) Uani 0.259(5) 1 d D . P A 5
H11C H 0.048272 0.148252 0.112667 0.041 Uiso 0.259(5) 1 calc R U P A 5
H11D H 0.014757 0.278923 0.134421 0.041 Uiso 0.259(5) 1 calc R U P A 5
C12' C -0.0164(9) 0.2436(19) -0.0251(10) 0.0540(12) Uani 0.259(5) 1 d D . P A 5
H12C H -0.080247 0.275005 -0.034873 0.065 Uiso 0.259(5) 1 calc R U P A 5
H12D H -0.025703 0.163797 -0.061461 0.065 Uiso 0.259(5) 1 calc R U P A 5
C13' C 0.0295(9) 0.3272(11) -0.0788(10) 0.0294(6) Uani 0.259(5) 1 d D . P A 5
H13C H 0.027421 0.293662 -0.150522 0.035 Uiso 0.259(5) 1 calc R U P A 5
H13D H -0.002694 0.406449 -0.093961 0.035 Uiso 0.259(5) 1 calc R U P A 5
C14' C 0.1301(7) 0.3368(8) 0.0070(7) 0.0229(4) Uani 0.259(5) 1 d D . P A 5
H14C H 0.174368 0.296731 -0.020771 0.027 Uiso 0.259(5) 1 calc R U P A 5
H14D H 0.148897 0.422203 0.021446 0.027 Uiso 0.259(5) 1 calc R U P A 5
O6' O 0.38538(5) 0.24619(7) 0.42789(6) 0.02490(15) Uani 0.279(3) 1 d D . P A 5
C15' C 0.3874(11) 0.1725(15) 0.5208(13) 0.0252(6) Uani 0.279(3) 1 d D . P A 5
H15C H 0.359139 0.092586 0.493414 0.030 Uiso 0.279(3) 1 calc R U P A 5
H15D H 0.350773 0.211144 0.559792 0.030 Uiso 0.279(3) 1 calc R U P A 5
C16' C 0.4928(12) 0.161(2) 0.5996(13) 0.0324(8) Uani 0.279(3) 1 d D . P A 5
H16C H 0.513801 0.076386 0.607565 0.039 Uiso 0.279(3) 1 calc R U P A 5
H16D H 0.505000 0.193838 0.675264 0.039 Uiso 0.279(3) 1 calc R U P A 5
C17' C 0.5450(8) 0.2353(13) 0.5425(9) 0.0387(7) Uani 0.279(3) 1 d D . P A 5
H17C H 0.551409 0.320203 0.567081 0.046 Uiso 0.279(3) 1 calc R U P A 5
H17D H 0.609770 0.202259 0.558943 0.046 Uiso 0.279(3) 1 calc R U P A 5
C18' C 0.4805(3) 0.2236(4) 0.4201(3) 0.0289(3) Uani 0.279(3) 1 d D . P A 5
H18C H 0.483712 0.142489 0.390642 0.035 Uiso 0.279(3) 1 calc R U P A 5
H18D H 0.494590 0.284828 0.373564 0.035 Uiso 0.279(3) 1 calc R U P A 5


_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 O1 2.0332(7) . ?
Fe1 O3 2.0338(7) . ?
Fe1 O4 2.0377(6) . ?
Fe1 O2 2.0408(7) . ?
Fe1 O6 2.1696(8) . ?
Fe1 O5 2.1725(8) . ?
Mg1 O1 2.0332(7) . ?
Mg1 O3 2.0338(7) . ?
Mg1 O4 2.0377(6) . ?
Mg1 O2 2.0408(7) . ?
Mg1 O6' 2.1696(8) . ?
Mg1 O5' 2.1725(8) . ?
O1 C2 1.2651(11) . ?
O2 C4 1.2622(10) . ?
C1 C2 1.5113(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4071(13) . ?
C3 C4 1.4045(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.5132(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O3 C7 1.2639(11) . ?
O4 C9 1.2642(10) . ?
C6 C7 1.5119(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.4074(13) . ?
C8 C9 1.4042(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.5140(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O5 C11 1.4327(17) . ?
O5 C14 1.448(3) . ?
C11 C12 1.469(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O6 C18 1.4374(15) . ?
O6 C15 1.443(4) . ?
C15 C16 1.508(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.534(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O5' C14' 1.431(9) . ?
O5' C11' 1.437(5) . ?
C11' C12' 1.391(12) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.496(14) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.484(12) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
O6' C15' 1.447(12) . ?
O6' C18' 1.513(4) . ?
C15' C16' 1.515(13) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.529(13) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.493(11) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 177.83(3) . . ?
O1 Fe1 O4 93.36(3) . . ?
O3 Fe1 O4 88.27(3) . . ?
O1 Fe1 O2 88.16(3) . . ?
O3 Fe1 O2 90.18(3) . . ?
O4 Fe1 O2 177.75(3) . . ?
O1 Fe1 O6 91.33(3) . . ?
O3 Fe1 O6 90.09(3) . . ?
O4 Fe1 O6 90.71(3) . . ?
O2 Fe1 O6 90.93(3) . . ?
O1 Fe1 O5 88.07(3) . . ?
O3 Fe1 O5 90.51(3) . . ?
O4 Fe1 O5 88.98(3) . . ?
O2 Fe1 O5 89.40(3) . . ?
O6 Fe1 O5 179.31(3) . . ?
O1 Mg1 O3 177.83(3) . . ?
O1 Mg1 O4 93.36(3) . . ?
O3 Mg1 O4 88.27(3) . . ?
O1 Mg1 O2 88.16(3) . . ?
O3 Mg1 O2 90.18(3) . . ?
O4 Mg1 O2 177.75(3) . . ?
O1 Mg1 O6' 91.33(3) . . ?
O3 Mg1 O6' 90.09(3) . . ?
O4 Mg1 O6' 90.71(3) . . ?
O2 Mg1 O6' 90.93(3) . . ?
O1 Mg1 O5' 88.07(3) . . ?
O3 Mg1 O5' 90.51(3) . . ?
O4 Mg1 O5' 88.98(3) . . ?
O2 Mg1 O5' 89.40(3) . . ?
O6' Mg1 O5' 179.31(3) . . ?
C2 O1 Fe1 127.48(6) . . ?
C2 O1 Mg1 127.48(6) . . ?
C4 O2 Fe1 126.98(6) . . ?
C4 O2 Mg1 126.98(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.27(8) . . ?
O1 C2 C1 116.03(8) . . ?
C3 C2 C1 118.70(8) . . ?
C4 C3 C2 124.85(8) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
O2 C4 C3 125.36(8) . . ?
O2 C4 C5 115.77(8) . . ?
C3 C4 C5 118.87(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 O3 Fe1 128.17(6) . . ?
C7 O3 Mg1 128.17(6) . . ?
C9 O4 Fe1 127.69(6) . . ?
C9 O4 Mg1 127.69(6) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 124.99(8) . . ?
O3 C7 C6 115.80(8) . . ?
C8 C7 C6 119.21(8) . . ?
C9 C8 C7 124.95(8) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
O4 C9 C8 125.58(8) . . ?
O4 C9 C10 116.00(8) . . ?
C8 C9 C10 118.42(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O5 C14 109.83(14) . . ?
C11 O5 Fe1 122.88(8) . . ?
C14 O5 Fe1 125.90(12) . . ?
O5 C11 C12 106.87(17) . . ?
O5 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O5 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 C13 105.6(3) . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C12 105.2(3) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
O5 C14 C13 106.1(2) . . ?
O5 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O5 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C18 O6 C15 109.8(2) . . ?
C18 O6 Fe1 121.74(7) . . ?
C15 O6 Fe1 124.9(2) . . ?
O6 C15 C16 105.8(4) . . ?
O6 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O6 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 C17 102.3(4) . . ?
C15 C16 H16A 111.3 . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C18 C17 C16 101.8(3) . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
O6 C18 C17 106.4(2) . . ?
O6 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
O6 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C14' O5' C11' 108.1(5) . . ?
C14' O5' Mg1 128.1(4) . . ?
C11' O5' Mg1 123.8(2) . . ?
C12' C11' O5' 108.8(6) . . ?
C12' C11' H11C 109.9 . . ?
O5' C11' H11C 109.9 . . ?
C12' C11' H11D 109.9 . . ?
O5' C11' H11D 109.9 . . ?
H11C C11' H11D 108.3 . . ?
C11' C12' C13' 109.0(10) . . ?
C11' C12' H12C 109.9 . . ?
C13' C12' H12C 109.9 . . ?
C11' C12' H12D 109.9 . . ?
C13' C12' H12D 109.9 . . ?
H12C C12' H12D 108.3 . . ?
C14' C13' C12' 103.3(9) . . ?
C14' C13' H13C 111.1 . . ?
C12' C13' H13C 111.1 . . ?
C14' C13' H13D 111.1 . . ?
C12' C13' H13D 111.1 . . ?
H13C C13' H13D 109.1 . . ?
O5' C14' C13' 108.7(7) . . ?
O5' C14' H14C 110.0 . . ?
C13' C14' H14C 110.0 . . ?
O5' C14' H14D 110.0 . . ?
C13' C14' H14D 110.0 . . ?
H14C C14' H14D 108.3 . . ?
C15' O6' C18' 105.3(6) . . ?
C15' O6' Mg1 124.1(7) . . ?
C18' O6' Mg1 115.72(16) . . ?
O6' C15' C16' 105.4(9) . . ?
O6' C15' H15C 110.7 . . ?
C16' C15' H15C 110.7 . . ?
O6' C15' H15D 110.7 . . ?
C16' C15' H15D 110.7 . . ?
H15C C15' H15D 108.8 . . ?
C15' C16' C17' 104.1(10) . . ?
C15' C16' H16C 110.9 . . ?
C17' C16' H16C 110.9 . . ?
C15' C16' H16D 110.9 . . ?
C17' C16' H16D 110.9 . . ?
H16C C16' H16D 108.9 . . ?
C18' C17' C16' 102.8(9) . . ?
C18' C17' H17C 111.2 . . ?
C16' C17' H17C 111.2 . . ?
C18' C17' H17D 111.2 . . ?
C16' C17' H17D 111.2 . . ?
H17C C17' H17D 109.1 . . ?
C17' C18' O6' 98.4(5) . . ?
C17' C18' H18C 112.1 . . ?
O6' C18' H18C 112.1 . . ?
C17' C18' H18D 112.1 . . ?
O6' C18' H18D 112.1 . . ?
H18C C18' H18D 109.7 . . ?

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
Fe1 O1 C2 C3 -6.00(14) . . . . ?
Mg1 O1 C2 C3 -6.00(14) . . . . ?
Fe1 O1 C2 C1 174.36(7) . . . . ?
Mg1 O1 C2 C1 174.36(7) . . . . ?
O1 C2 C3 C4 -3.07(16) . . . . ?
C1 C2 C3 C4 176.57(9) . . . . ?
Fe1 O2 C4 C3 11.92(14) . . . . ?
Mg1 O2 C4 C3 11.92(14) . . . . ?
Fe1 O2 C4 C5 -167.77(7) . . . . ?
Mg1 O2 C4 C5 -167.77(7) . . . . ?
C2 C3 C4 O2 -0.19(16) . . . . ?
C2 C3 C4 C5 179.49(10) . . . . ?
Fe1 O3 C7 C8 -5.50(14) . . . . ?
Mg1 O3 C7 C8 -5.50(14) . . . . ?
Fe1 O3 C7 C6 175.16(6) . . . . ?
Mg1 O3 C7 C6 175.16(6) . . . . ?
O3 C7 C8 C9 -0.17(16) . . . . ?
C6 C7 C8 C9 179.15(9) . . . . ?
Fe1 O4 C9 C8 1.23(13) . . . . ?
Mg1 O4 C9 C8 1.23(13) . . . . ?
Fe1 O4 C9 C10 -179.42(6) . . . . ?
Mg1 O4 C9 C10 -179.42(6) . . . . ?
C7 C8 C9 O4 2.45(16) . . . . ?
C7 C8 C9 C10 -176.88(9) . . . . ?
C14 O5 C11 C12 26.3(3) . . . . ?
Fe1 O5 C11 C12 -166.5(3) . . . . ?
O5 C11 C12 C13 -23.7(4) . . . . ?
C11 C12 C13 C14 13.0(4) . . . . ?
C11 O5 C14 C13 -17.4(2) . . . . ?
Fe1 O5 C14 C13 175.85(13) . . . . ?
C12 C13 C14 O5 2.1(3) . . . . ?
C18 O6 C15 C16 16.8(5) . . . . ?
Fe1 O6 C15 C16 175.9(3) . . . . ?
O6 C15 C16 C17 -33.3(6) . . . . ?
C15 C16 C17 C18 36.2(5) . . . . ?
C15 O6 C18 C17 7.0(3) . . . . ?
Fe1 O6 C18 C17 -152.85(16) . . . . ?
C16 C17 C18 O6 -27.2(4) . . . . ?
C14' O5' C11' C12' 8.5(11) . . . . ?
Mg1 O5' C11' C12' -170.8(9) . . . . ?
O5' C11' C12' C13' -14.7(15) . . . . ?
C11' C12' C13' C14' 14.8(15) . . . . ?
C11' O5' C14' C13' 1.2(8) . . . . ?
Mg1 O5' C14' C13' -179.6(5) . . . . ?
C12' C13' C14' O5' -9.4(12) . . . . ?
C18' O6' C15' C16' 28.4(15) . . . . ?
Mg1 O6' C15' C16' 165.2(10) . . . . ?
O6' C15' C16' C17' 0.9(19) . . . . ?
C15' C16' C17' C18' -29.9(17) . . . . ?
C16' C17' C18' O6' 45.6(11) . . . . ?
C15' O6' C18' C17' -46.6(9) . . . . ?
Mg1 O6' C18' C17' 172.4(6) . . . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1851553'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_RINTA01_2a                  
; 
PROBLEM: _A  The value of Rint is greater than 0.25 
             Rint given   0.503 
RESPONSE: While this appears to be a favorable crystallization, 
the crystals were simply too small for the available instrumentation 
to provide adequate intensity data. This structure serves solely to 
support the material's formulation in the solid state. All further 
alerts related to structure quality should refer to this response. 
;

_vrf_PLAT020_2a                  
; 
PROBLEM: _A The Value of Rint is Greater Than 0.12 ......... 0.503 
RESPONSE: See above. 
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            neisc36
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H62 Fe4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H78 Fe4 O6'
_chemical_formula_weight         1118.62

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   20.134(8)
_cell_length_b                   24.672(9)
_cell_length_c                   43.274(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21497(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.26

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             9440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.109
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4171
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_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            39382
_diffrn_reflns_av_unetI/netI     0.2670
_diffrn_reflns_av_R_equivalents  0.5026
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4959
_reflns_number_gt                2067
_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       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2080)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
While this appears to be a favorable crystallization, the crystals 
were simply too small for the available instrumentation to provide 
adequate intensity data. This structure serves solely to support 
the material's formulation in the solid state. All further alerts 
related to structure quality should refer to this response. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4959
_refine_ls_number_parameters     141
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.3772
_refine_ls_R_factor_gt           0.2483
_refine_ls_wR_factor_ref         0.4911
_refine_ls_wR_factor_gt          0.4569
_refine_ls_goodness_of_fit_ref   1.949
_refine_ls_restrained_S_all      1.949
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.005

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 0.58576(17) 0.58839(12) 0.41025(7) 0.0280(9) Uiso 1 1 d . . . . .
Fe2 Fe 0.67253(19) 0.59158(13) 0.45029(7) 0.0414(11) Uiso 1 1 d . . . . .
C1 C 0.6346(11) 0.5163(8) 0.4277(4) 0.026(5) Uiso 1 1 d . . . . .
C2 C 0.5997(12) 0.4805(9) 0.4432(5) 0.041(6) Uiso 1 1 d . . . . .
H2 H 0.570951 0.493544 0.458960 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6019(14) 0.4254(10) 0.4384(6) 0.056(8) Uiso 1 1 d . . . . .
H3 H 0.571089 0.402921 0.448980 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6460(14) 0.4026(11) 0.4194(5) 0.053(7) Uiso 1 1 d . . . . .
H4 H 0.647563 0.364471 0.416392 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6905(12) 0.4382(8) 0.4037(5) 0.034(6) Uiso 1 1 d . . . . .
H5 H 0.724174 0.423102 0.390983 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6864(11) 0.4931(8) 0.4064(5) 0.031(6) Uiso 1 1 d . . . . .
H6 H 0.715528 0.516113 0.395133 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4957(13) 0.6125(9) 0.4349(5) 0.042(6) Uiso 1 1 d . . . . .
C8 C 0.4451(13) 0.6402(9) 0.4154(5) 0.039(6) Uiso 1 1 d . . . . .
H8 H 0.459585 0.665935 0.400519 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3740(15) 0.6295(10) 0.4182(6) 0.059(8) Uiso 1 1 d . . . . .
H9 H 0.344118 0.648225 0.405038 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3489(17) 0.5934(11) 0.4392(6) 0.075(9) Uiso 1 1 d . . . . .
H10 H 0.303007 0.584842 0.440540 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3966(17) 0.5703(12) 0.4585(7) 0.080(10) Uiso 1 1 d . . . . .
H11 H 0.380936 0.545773 0.473764 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4654(13) 0.5794(9) 0.4577(5) 0.046(7) Uiso 1 1 d . . . . .
H12 H 0.492623 0.562683 0.472855 0.055 Uiso 1 1 calc R U . . .
C13 C 0.625000 0.625000 0.3678(7) 0.030(8) Uiso 1 2 d S . P . .
C14 C 0.6763(11) 0.6025(8) 0.3499(4) 0.029(5) Uiso 1 1 d . . . . .
H14 H 0.712183 0.585996 0.360518 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6785(11) 0.6026(7) 0.3181(4) 0.027(5) Uiso 1 1 d . . . . .
H15 H 0.715765 0.587695 0.307606 0.033 Uiso 1 1 calc R U . . .
C16 C 0.625000 0.625000 0.3010(8) 0.041(9) Uiso 1 2 d S . P . .
H16 H 0.625003 0.625000 0.279090 0.049 Uiso 1 2 calc R U P . .
C17 C 0.625000 0.625000 0.4924(8) 0.050(10) Uiso 1 2 d S . P . .
C18 C 0.6457(15) 0.6713(11) 0.5101(6) 0.064(8) Uiso 1 1 d . . . . .
H18 H 0.656737 0.704039 0.499773 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6497(15) 0.6690(11) 0.5403(6) 0.062(8) Uiso 1 1 d . . . . .
H19 H 0.670196 0.698411 0.550757 0.075 Uiso 1 1 calc R U . . .
C20 C 0.625000 0.625000 0.5586(10) 0.070(12) Uiso 1 2 d S . P . .
H20 H 0.624998 0.624999 0.580522 0.084 Uiso 1 2 calc R U P . .
O1 O 0.5264(7) 0.5362(5) 0.3787(3) 0.033(4) Uiso 1 1 d . . . . .
C21 C 0.5478(13) 0.5085(9) 0.3520(5) 0.042(6) Uiso 1 1 d . . . . .
H21A H 0.596266 0.501934 0.353263 0.050 Uiso 1 1 calc R U . . .
H21B H 0.539130 0.531050 0.333501 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5141(16) 0.4587(11) 0.3492(7) 0.076(9) Uiso 1 1 d . . . . .
H22A H 0.545000 0.428429 0.353615 0.091 Uiso 1 1 calc R U . . .
H22B H 0.497172 0.454355 0.327911 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4586(18) 0.4573(13) 0.3712(8) 0.093(11) Uiso 1 1 d . . . . .
H23A H 0.461030 0.424911 0.384604 0.112 Uiso 1 1 calc R U . . .
H23B H 0.415386 0.457451 0.360233 0.112 Uiso 1 1 calc R U . . .
C24 C 0.4680(14) 0.5082(10) 0.3894(6) 0.062(8) Uiso 1 1 d . . . . .
H24A H 0.428586 0.531819 0.387048 0.074 Uiso 1 1 calc R U . . .
H24B H 0.472940 0.499234 0.411604 0.074 Uiso 1 1 calc R U . . .
O2 O 0.7340(12) 0.5408(9) 0.4792(5) 0.099(8) Uiso 1 1 d . . . . .
C25 C 0.7579(15) 0.4912(11) 0.4759(6) 0.066(8) Uiso 1 1 d . . . . .
H25A H 0.791123 0.490501 0.459074 0.079 Uiso 1 1 calc R U . . .
H25B H 0.721602 0.465828 0.470588 0.079 Uiso 1 1 calc R U . . .
C26 C 0.791(2) 0.4739(16) 0.5070(8) 0.122(14) Uiso 1 1 d . . . . .
H26A H 0.757690 0.461669 0.522338 0.147 Uiso 1 1 calc R U . . .
H26B H 0.824784 0.445335 0.503939 0.147 Uiso 1 1 calc R U . . .
C27 C 0.820(2) 0.5255(16) 0.5153(9) 0.133(16) Uiso 1 1 d . . . . .
H27A H 0.820556 0.529253 0.538119 0.159 Uiso 1 1 calc R U . . .
H27B H 0.866946 0.526619 0.508073 0.159 Uiso 1 1 calc R U . . .
C28 C 0.787(3) 0.566(2) 0.5030(13) 0.21(3) Uiso 1 1 d . . . . .
H28A H 0.817450 0.591094 0.491971 0.246 Uiso 1 1 calc R U . . .
H28B H 0.763598 0.587112 0.519291 0.246 Uiso 1 1 calc R U . . .
O3 O 0.7493(17) 0.3344(12) 0.4835(7) 0.165(12) Uiso 1 1 d D . . . .
C29 C 0.7502(17) 0.2859(13) 0.4608(8) 0.100(12) Uiso 1 1 d D . . . .
H29A H 0.705510 0.283849 0.451306 0.120 Uiso 1 1 calc R U . . .
H29B H 0.755752 0.252715 0.473368 0.120 Uiso 1 1 calc R U . . .
C30 C 0.802(3) 0.283(2) 0.4337(9) 0.19(2) Uiso 1 1 d D . . . .
H30A H 0.830494 0.250170 0.435875 0.232 Uiso 1 1 calc R U . . .
H30B H 0.779384 0.281455 0.413446 0.232 Uiso 1 1 calc R U . . .
C31 C 0.833(2) 0.3215(17) 0.4363(9) 0.154(18) Uiso 1 1 d D . . . .
H31A H 0.822650 0.346436 0.418939 0.185 Uiso 1 1 calc R U . . .
H31B H 0.880577 0.312719 0.435622 0.185 Uiso 1 1 calc R U . . .
C32 C 0.8154(18) 0.3496(15) 0.4677(8) 0.122(14) Uiso 1 1 d D . . . .
H32A H 0.851759 0.341615 0.482364 0.146 Uiso 1 1 calc R U . . .
H32B H 0.815285 0.389239 0.464197 0.146 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 C1 2.17(2) . ?
Fe1 C7 2.19(3) . ?
Fe1 C13 2.19(2) . ?
Fe1 O1 2.225(14) . ?
Fe1 Fe1 2.400(6) 14 ?
Fe1 Fe2 2.453(4) 14 ?
Fe1 Fe2 2.462(5) . ?
Fe2 C7 2.11(3) 14 ?
Fe2 O2 2.16(2) . ?
Fe2 C17 2.22(3) . ?
Fe2 C1 2.23(2) . ?
Fe2 Fe2 2.527(7) 14 ?
C1 C2 1.32(3) . ?
C1 C6 1.50(3) . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.34(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.42(3) . ?
C7 C8 1.49(3) . ?
C8 C9 1.46(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) 14 ?
C13 C14 1.41(2) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.44(3) 14 ?
C17 C18 1.44(3) . ?
C18 C19 1.31(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.43(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O1 C21 1.41(2) . ?
O1 C24 1.44(3) . ?
C21 C22 1.41(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.47(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.50(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O2 C25 1.32(3) . ?
O2 C28 1.61(6) . ?
C25 C26 1.56(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.45(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.33(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O3 C32 1.54(3) . ?
O3 C29 1.55(3) . ?
C29 C30 1.57(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.15(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.56(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C7 115.5(8) . . ?
C1 Fe1 C13 117.7(6) . . ?
C7 Fe1 C13 126.5(6) . . ?
C1 Fe1 O1 89.0(7) . . ?
C7 Fe1 O1 90.7(7) . . ?
C13 Fe1 O1 85.3(6) . . ?
C1 Fe1 Fe1 108.6(6) . 14 ?
C7 Fe1 Fe1 109.9(6) . 14 ?
C13 Fe1 Fe1 56.8(4) . 14 ?
O1 Fe1 Fe1 142.1(4) . 14 ?
C1 Fe1 Fe2 111.3(5) . 14 ?
C7 Fe1 Fe2 53.6(6) . 14 ?
C13 Fe1 Fe2 109.0(4) . 14 ?
O1 Fe1 Fe2 143.6(4) . 14 ?
Fe1 Fe1 Fe2 60.96(12) 14 14 ?
C1 Fe1 Fe2 57.3(6) . . ?
C7 Fe1 Fe2 103.7(6) . . ?
C13 Fe1 Fe2 108.7(4) . . ?
O1 Fe1 Fe2 146.3(4) . . ?
Fe1 Fe1 Fe2 60.57(13) 14 . ?
Fe2 Fe1 Fe2 61.88(18) 14 . ?
C7 Fe2 O2 92.7(9) 14 . ?
C7 Fe2 C17 113.4(6) 14 . ?
O2 Fe2 C17 89.2(8) . . ?
C7 Fe2 C1 125.1(8) 14 . ?
O2 Fe2 C1 88.2(8) . . ?
C17 Fe2 C1 121.5(6) . . ?
C7 Fe2 Fe1 56.7(7) 14 14 ?
O2 Fe2 Fe1 149.0(7) . 14 ?
C17 Fe2 Fe1 106.8(5) . 14 ?
C1 Fe2 Fe1 104.6(5) . 14 ?
C7 Fe2 Fe1 110.5(7) 14 . ?
O2 Fe2 Fe1 142.7(7) . . ?
C17 Fe2 Fe1 106.5(5) . . ?
C1 Fe2 Fe1 54.7(5) . . ?
Fe1 Fe2 Fe1 58.47(16) 14 . ?
C7 Fe2 Fe2 104.0(7) 14 14 ?
O2 Fe2 Fe2 144.3(6) . 14 ?
C17 Fe2 Fe2 55.3(5) . 14 ?
C1 Fe2 Fe2 106.5(6) . 14 ?
Fe1 Fe2 Fe2 59.24(12) 14 14 ?
Fe1 Fe2 Fe2 58.88(13) . 14 ?
C2 C1 C6 115.3(19) . . ?
C2 C1 Fe1 119.2(18) . . ?
C6 C1 Fe1 114.5(13) . . ?
C2 C1 Fe2 121.1(16) . . ?
C6 C1 Fe2 110.3(15) . . ?
Fe1 C1 Fe2 68.0(6) . . ?
C1 C2 C3 125(2) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 117.7 . . ?
C4 C3 C2 122(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117(2) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 118(2) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C12 C7 C8 111(2) . . ?
C12 C7 Fe2 115.3(17) . 14 ?
C8 C7 Fe2 117.9(16) . 14 ?
C12 C7 Fe1 122.5(17) . . ?
C8 C7 Fe1 114.6(16) . . ?
Fe2 C7 Fe1 69.6(8) 14 . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10 C9 C8 122(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 114(3) . . ?
C11 C10 H10 122.9 . . ?
C9 C10 H10 122.9 . . ?
C10 C11 C12 127(3) . . ?
C10 C11 H11 116.6 . . ?
C12 C11 H11 116.6 . . ?
C11 C12 C7 122(3) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C14 C13 C14 113(3) 14 . ?
C14 C13 Fe1 111.1(11) 14 . ?
C14 C13 Fe1 124.4(11) . . ?
C14 C13 Fe1 124.4(11) 14 14 ?
C14 C13 Fe1 111.1(11) . 14 ?
Fe1 C13 Fe1 66.3(8) . 14 ?
C15 C14 C13 125(2) . . ?
C15 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C15 117(3) 14 . ?
C15 C16 H16 121.3 14 . ?
C15 C16 H16 121.3 . . ?
C18 C17 C18 116(3) 14 . ?
C18 C17 Fe2 127.5(15) 14 14 ?
C18 C17 Fe2 105.5(13) . 14 ?
C18 C17 Fe2 105.5(13) 14 . ?
C18 C17 Fe2 127.5(15) . . ?
Fe2 C17 Fe2 69.4(10) 14 . ?
C19 C18 C17 121(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 124(3) . . ?
C18 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C19 C20 C19 113(4) . 14 ?
C19 C20 H20 123.5 . . ?
C19 C20 H20 123.5 14 . ?
C21 O1 C24 106.4(17) . . ?
C21 O1 Fe1 128.2(14) . . ?
C24 O1 Fe1 121.2(13) . . ?
O1 C21 C22 110(2) . . ?
O1 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O1 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 109(3) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 103(3) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
O1 C24 C23 110(2) . . ?
O1 C24 H24A 109.8 . . ?
C23 C24 H24A 109.7 . . ?
O1 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 O2 C28 101(3) . . ?
C25 O2 Fe2 133(2) . . ?
C28 O2 Fe2 121(3) . . ?
O2 C25 C26 108(3) . . ?
O2 C25 H25A 110.0 . . ?
C26 C25 H25A 110.1 . . ?
O2 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 99(3) . . ?
C27 C26 H26A 112.1 . . ?
C25 C26 H26A 112.1 . . ?
C27 C26 H26B 112.0 . . ?
C25 C26 H26B 112.0 . . ?
H26A C26 H26B 109.7 . . ?
C28 C27 C26 111(4) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 O2 107(4) . . ?
C27 C28 H28A 110.4 . . ?
O2 C28 H28A 110.4 . . ?
C27 C28 H28B 110.1 . . ?
O2 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
C32 O3 C29 84(3) . . ?
O3 C29 C30 121(3) . . ?
O3 C29 H29A 107.0 . . ?
C30 C29 H29A 107.0 . . ?
O3 C29 H29B 107.0 . . ?
C30 C29 H29B 107.0 . . ?
H29A C29 H29B 106.7 . . ?
C31 C30 C29 104.1(19) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 111.0 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 109(2) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O3 C32 C31 118(2) . . ?
O3 C32 H32A 107.8 . . ?
C31 C32 H32A 107.8 . . ?
O3 C32 H32B 107.8 . . ?
C31 C32 H32B 107.8 . . ?
H32A C32 H32B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -9(4) . . . . ?
Fe1 C1 C2 C3 134(2) . . . . ?
Fe2 C1 C2 C3 -146(2) . . . . ?
C1 C2 C3 C4 8(4) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C3 C4 C5 C6 -4(4) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C2 C1 C6 C5 4(3) . . . . ?
Fe1 C1 C6 C5 -140.4(17) . . . . ?
Fe2 C1 C6 C5 145.3(17) . . . . ?
C12 C7 C8 C9 -5(3) . . . . ?
Fe2 C7 C8 C9 -141.8(19) 14 . . . ?
Fe1 C7 C8 C9 139(2) . . . . ?
C7 C8 C9 C10 0(4) . . . . ?
C8 C9 C10 C11 3(4) . . . . ?
C9 C10 C11 C12 -2(5) . . . . ?
C10 C11 C12 C7 -4(4) . . . . ?
C8 C7 C12 C11 7(3) . . . . ?
Fe2 C7 C12 C11 144(2) 14 . . . ?
Fe1 C7 C12 C11 -135(2) . . . . ?
C14 C13 C14 C15 1.2(14) 14 . . . ?
Fe1 C13 C14 C15 140.9(18) . . . . ?
Fe1 C13 C14 C15 -144.0(18) 14 . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C15 1.1(13) . . . 14 ?
C18 C17 C18 C19 5(2) 14 . . . ?
Fe2 C17 C18 C19 151(3) 14 . . . ?
Fe2 C17 C18 C19 -133(3) . . . . ?
C17 C18 C19 C20 -10(4) . . . . ?
C18 C19 C20 C19 5(2) . . . 14 ?
C24 O1 C21 C22 -12(3) . . . . ?
Fe1 O1 C21 C22 144.7(19) . . . . ?
O1 C21 C22 C23 12(3) . . . . ?
C21 C22 C23 C24 -6(4) . . . . ?
C21 O1 C24 C23 8(3) . . . . ?
Fe1 O1 C24 C23 -150.9(18) . . . . ?
C22 C23 C24 O1 -1(3) . . . . ?
C28 O2 C25 C26 32(4) . . . . ?
Fe2 O2 C25 C26 -172(2) . . . . ?
O2 C25 C26 C27 -38(4) . . . . ?
C25 C26 C27 C28 26(5) . . . . ?
C26 C27 C28 O2 -9(6) . . . . ?
C25 O2 C28 C27 -16(5) . . . . ?
Fe2 O2 C28 C27 -175(3) . . . . ?
C32 O3 C29 C30 -10(4) . . . . ?
O3 C29 C30 C31 0(7) . . . . ?
C29 C30 C31 C32 10(6) . . . . ?
C29 O3 C32 C31 15(4) . . . . ?
C30 C31 C32 O3 -20(7) . . . . ?

_refine_diff_density_max         3.365
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.256

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1851559'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_2c                  
; 
PROBLEM: _G Main Residue Disorder ..............(Resd  1) .. 8 % 
RESPONSE: One THF ligand is modeled as disordered over two positions 
(0.69(1):0.31(1)). 
;

_vrf_PLAT860_2c                  
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 26 
RESPONSE: Analogous bond lengths and angles between the two positions 
of the disordered THF molecule were restrained to be similar. Anisotropic 
displacement parameters for pairs of proximal atoms were constrained to 
be equivalent. 
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            neisc32
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Fe4 O3, C4 H8 O'
_chemical_formula_sum            'C58 H74 Fe4 O4'
_chemical_formula_weight         1058.57

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

_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                   16.159(3)
_cell_length_b                   17.191(3)
_cell_length_c                   18.694(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.545(3)
_cell_angle_gamma                90
_cell_volume                     5135.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    2940
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.32

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_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            46614
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.1604
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9390
_reflns_number_gt                5638
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
One THF ligand is modeled as disordered over two positions 
(0.69(1):0.31(1)). Analogous bond lengths and angles between 
the two positions of the disordered THF molecule were restrained 
to be similar. Anisotropic displacement parameters for pairs of 
proximal atoms were constrained to be equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+2.1246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9390
_refine_ls_number_parameters     614
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_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
Fe1 Fe 0.23945(4) 0.57595(4) 0.21885(3) 0.01762(17) Uani 1 1 d . . . . .
Fe2 Fe 0.13945(4) 0.65742(4) 0.26955(3) 0.01645(17) Uani 1 1 d . . . . .
Fe3 Fe 0.29613(4) 0.66638(4) 0.31512(3) 0.01734(17) Uani 1 1 d . . . . .
Fe4 Fe 0.21437(4) 0.55151(4) 0.33882(3) 0.01745(17) Uani 1 1 d . . . . .
C1 C 0.1199(3) 0.6256(3) 0.1585(2) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.1271(3) 0.6861(3) 0.1091(2) 0.0217(11) Uani 1 1 d . . . . .
H2 H 0.168682 0.724766 0.121795 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0760(3) 0.6917(3) 0.0421(2) 0.0234(12) Uani 1 1 d . . . . .
H3 H 0.083635 0.733820 0.010915 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0142(3) 0.6368(3) 0.0202(2) 0.0236(12) Uani 1 1 d . . . . .
C5 C 0.0057(3) 0.5768(3) 0.0682(2) 0.0221(11) Uani 1 1 d . . . . .
H5 H -0.035822 0.538149 0.055113 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0562(3) 0.5718(3) 0.1344(2) 0.0209(11) Uani 1 1 d . . . . .
H6 H 0.047423 0.529810 0.165421 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2120(3) 0.7655(3) 0.3017(2) 0.0203(11) Uani 1 1 d . . . . .
C8 C 0.2313(3) 0.8156(3) 0.2470(2) 0.0189(11) Uani 1 1 d . . . . .
H8 H 0.252329 0.793386 0.206781 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2214(3) 0.8956(3) 0.2487(2) 0.0206(11) Uani 1 1 d . . . . .
H9 H 0.236283 0.926485 0.210473 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1899(3) 0.9310(3) 0.3055(2) 0.0214(11) Uani 1 1 d . . . . .
C11 C 0.1709(3) 0.8837(3) 0.3610(2) 0.0215(11) Uani 1 1 d . . . . .
H11 H 0.149651 0.906377 0.400920 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1823(3) 0.8039(3) 0.3589(2) 0.0192(11) Uani 1 1 d . . . . .
H12 H 0.169386 0.773621 0.398309 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3647(3) 0.6311(3) 0.2297(2) 0.0206(11) Uani 1 1 d . . . . .
C14 C 0.3698(3) 0.6751(3) 0.1669(2) 0.0237(12) Uani 1 1 d . . . . .
H14 H 0.323172 0.706183 0.147586 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4394(3) 0.6754(3) 0.1319(2) 0.0255(12) Uani 1 1 d . . . . .
H15 H 0.439879 0.707519 0.090648 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5085(3) 0.6296(3) 0.1560(2) 0.0260(12) Uani 1 1 d . . . . .
C17 C 0.5054(3) 0.5848(3) 0.2173(2) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.551944 0.553087 0.235465 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4361(3) 0.5857(3) 0.2522(2) 0.0252(12) Uani 1 1 d . . . . .
H18 H 0.436581 0.553718 0.293695 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2433(3) 0.4535(3) 0.2823(2) 0.0188(11) Uani 1 1 d . . . . .
C20 C 0.1900(3) 0.4090(3) 0.2316(2) 0.0203(11) Uani 1 1 d . . . . .
H20 H 0.137374 0.430664 0.212053 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2095(3) 0.3356(3) 0.2085(2) 0.0218(11) Uani 1 1 d . . . . .
H21 H 0.170693 0.309179 0.173637 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2855(3) 0.2998(3) 0.2358(2) 0.0224(11) Uani 1 1 d . . . . .
C23 C 0.3397(3) 0.3416(3) 0.2861(2) 0.0243(12) Uani 1 1 d . . . . .
H23 H 0.391749 0.319131 0.305891 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3198(3) 0.4153(3) 0.3081(2) 0.0243(12) Uani 1 1 d . . . . .
H24 H 0.359461 0.441678 0.342202 0.029 Uiso 1 1 calc R U . . .
C25 C 0.0856(3) 0.5815(3) 0.3471(2) 0.0211(11) Uani 1 1 d . . . . .
C26 C 0.0427(3) 0.5118(3) 0.3311(2) 0.0193(11) Uani 1 1 d . . . . .
H26 H 0.060834 0.478212 0.296169 0.023 Uiso 1 1 calc R U . . .
C27 C -0.0255(3) 0.4889(3) 0.3641(2) 0.0241(12) Uani 1 1 d . . . . .
H27 H -0.051665 0.440329 0.351597 0.029 Uiso 1 1 calc R U . . .
C28 C -0.0556(3) 0.5356(3) 0.4144(2) 0.0217(11) Uani 1 1 d . . . . .
C29 C -0.0157(3) 0.6061(3) 0.4303(2) 0.0224(12) Uani 1 1 d . . . . .
H29 H -0.035540 0.640172 0.464035 0.027 Uiso 1 1 calc R U . . .
C30 C 0.0524(3) 0.6279(3) 0.3982(2) 0.0200(11) Uani 1 1 d . . . . .
H30 H 0.078208 0.676623 0.411209 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3053(3) 0.6031(3) 0.4210(2) 0.0212(11) Uani 1 1 d . . . . .
C32 C 0.2665(3) 0.6310(3) 0.4778(2) 0.0213(11) Uani 1 1 d . . . . .
H32 H 0.211782 0.652137 0.466353 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3024(3) 0.6298(3) 0.5495(2) 0.0210(11) Uani 1 1 d . . . . .
H33 H 0.271527 0.648419 0.585479 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3830(3) 0.6018(3) 0.5699(2) 0.0214(11) Uani 1 1 d . . . . .
C35 C 0.4250(3) 0.5748(3) 0.5148(2) 0.0238(11) Uani 1 1 d . . . . .
H35 H 0.480457 0.555627 0.526594 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3874(3) 0.5754(3) 0.4433(2) 0.0227(11) Uani 1 1 d . . . . .
H36 H 0.418237 0.556207 0.407484 0.027 Uiso 1 1 calc R U . . .
C37 C -0.0420(3) 0.6443(3) -0.0509(2) 0.0358(14) Uani 1 1 d . . . . .
H37A H -0.076457 0.691187 -0.050513 0.054 Uiso 1 1 calc R U . . .
H37B H -0.078319 0.598523 -0.058763 0.054 Uiso 1 1 calc R U . . .
H37C H -0.007922 0.648176 -0.090001 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1778(3) 1.0177(3) 0.3066(3) 0.0313(13) Uani 1 1 d . . . . .
H38A H 0.161333 1.036537 0.257061 0.047 Uiso 1 1 calc R U . . .
H38B H 0.230245 1.042653 0.327773 0.047 Uiso 1 1 calc R U . . .
H38C H 0.133858 1.030265 0.335651 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5833(3) 0.6270(4) 0.1162(3) 0.0445(16) Uani 1 1 d . . . . .
H39A H 0.574343 0.662764 0.074916 0.067 Uiso 1 1 calc R U . . .
H39B H 0.590525 0.574010 0.098794 0.067 Uiso 1 1 calc R U . . .
H39C H 0.633616 0.642587 0.148988 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3067(3) 0.2212(3) 0.2090(3) 0.0349(14) Uani 1 1 d . . . . .
H40A H 0.259497 0.185803 0.210298 0.052 Uiso 1 1 calc R U . . .
H40B H 0.356280 0.200820 0.239862 0.052 Uiso 1 1 calc R U . . .
H40C H 0.318367 0.225736 0.159144 0.052 Uiso 1 1 calc R U . . .
C41 C -0.1287(3) 0.5107(3) 0.4493(3) 0.0349(14) Uani 1 1 d . . . . .
H41A H -0.120161 0.527159 0.500060 0.052 Uiso 1 1 calc R U . . .
H41B H -0.133990 0.453911 0.446794 0.052 Uiso 1 1 calc R U . . .
H41C H -0.179858 0.534595 0.423999 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4235(3) 0.5997(3) 0.6472(2) 0.0325(14) Uani 1 1 d . . . . .
H42A H 0.381405 0.587157 0.678162 0.049 Uiso 1 1 calc R U . . .
H42B H 0.448114 0.650663 0.660920 0.049 Uiso 1 1 calc R U . . .
H42C H 0.467465 0.559997 0.653258 0.049 Uiso 1 1 calc R U . . .
O1 O 0.26004(19) 0.51518(18) 0.11941(15) 0.0237(8) Uani 1 1 d . . . . .
C43 C 0.3296(3) 0.4606(3) 0.1202(2) 0.0293(13) Uani 1 1 d . . . . .
H43A H 0.311026 0.406980 0.128755 0.035 Uiso 1 1 calc R U . . .
H43B H 0.375832 0.474458 0.158961 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3577(3) 0.4663(3) 0.0482(3) 0.0397(15) Uani 1 1 d . . . . .
H44A H 0.378627 0.415616 0.033076 0.048 Uiso 1 1 calc R U . . .
H44B H 0.402030 0.506016 0.048150 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2775(3) 0.4902(3) -0.0003(2) 0.0394(15) Uani 1 1 d . . . . .
H45A H 0.289767 0.516396 -0.044704 0.047 Uiso 1 1 calc R U . . .
H45B H 0.240905 0.444785 -0.013972 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2379(3) 0.5458(3) 0.0475(2) 0.0272(12) Uani 1 1 d . . . . .
H46A H 0.260395 0.599071 0.044107 0.033 Uiso 1 1 calc R U . . .
H46B H 0.176410 0.547254 0.033509 0.033 Uiso 1 1 calc R U . . .
O2 O 0.02111(19) 0.72507(18) 0.25579(16) 0.0223(8) Uani 1 1 d . . . . .
C47 C -0.0596(3) 0.6872(3) 0.2441(3) 0.0245(12) Uani 1 1 d . . . . .
H47A H -0.091905 0.699945 0.283583 0.029 Uiso 1 1 calc R U . . .
H47B H -0.052906 0.630051 0.242074 0.029 Uiso 1 1 calc R U . . .
C48 C -0.1039(3) 0.7176(3) 0.1726(3) 0.0300(13) Uani 1 1 d . . . . .
H48A H -0.164007 0.726514 0.174775 0.036 Uiso 1 1 calc R U . . .
H48B H -0.098653 0.680512 0.133044 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0596(3) 0.7943(3) 0.1609(2) 0.0281(12) Uani 1 1 d . . . . .
H49A H -0.034435 0.792570 0.115817 0.034 Uiso 1 1 calc R U . . .
H49B H -0.099332 0.838475 0.158096 0.034 Uiso 1 1 calc R U . . .
C50 C 0.0074(3) 0.8023(3) 0.2263(3) 0.0288(13) Uani 1 1 d . . . . .
H50A H 0.059619 0.823267 0.211920 0.035 Uiso 1 1 calc R U . . .
H50B H -0.011343 0.837741 0.262388 0.035 Uiso 1 1 calc R U . . .
O3 O 0.40278(19) 0.73878(19) 0.36179(15) 0.0251(8) Uani 0.688(10) 1 d D . P A 1
C51 C 0.4045(17) 0.7829(9) 0.4277(8) 0.027(2) Uani 0.688(10) 1 d D . P A 1
H51A H 0.448597 0.763315 0.465885 0.033 Uiso 0.688(10) 1 calc R U P A 1
H51B H 0.349857 0.780387 0.445419 0.033 Uiso 0.688(10) 1 calc R U P A 1
C52 C 0.4236(5) 0.8652(5) 0.4062(5) 0.032(2) Uani 0.688(10) 1 d D . P A 1
H52A H 0.448608 0.896302 0.448440 0.038 Uiso 0.688(10) 1 calc R U P A 1
H52B H 0.372854 0.891785 0.381610 0.038 Uiso 0.688(10) 1 calc R U P A 1
C53 C 0.4864(5) 0.8500(5) 0.3543(4) 0.031(2) Uani 0.688(10) 1 d D . P A 1
H53A H 0.491624 0.895424 0.322784 0.037 Uiso 0.688(10) 1 calc R U P A 1
H53B H 0.542256 0.836418 0.380749 0.037 Uiso 0.688(10) 1 calc R U P A 1
C54 C 0.4463(11) 0.7814(7) 0.3115(6) 0.028(2) Uani 0.688(10) 1 d D . P A 1
H54A H 0.406561 0.799338 0.269267 0.033 Uiso 0.688(10) 1 calc R U P A 1
H54B H 0.489380 0.748279 0.294126 0.033 Uiso 0.688(10) 1 calc R U P A 1
O3' O 0.40278(19) 0.73878(19) 0.36179(15) 0.0251(8) Uani 0.312(10) 1 d D . P A
5
C51' C 0.392(4) 0.779(2) 0.4285(18) 0.027(2) Uani 0.312(10) 1 d D . P A 5
H51C H 0.408797 0.744064 0.470565 0.033 Uiso 0.312(10) 1 calc R U P A 5
H51D H 0.332096 0.792565 0.427658 0.033 Uiso 0.312(10) 1 calc R U P A 5
C52' C 0.4454(15) 0.8515(11) 0.4348(9) 0.032(2) Uani 0.312(10) 1 d D . P A 5
H52C H 0.420364 0.893554 0.460781 0.038 Uiso 0.312(10) 1 calc R U P A 5
H52D H 0.502942 0.840859 0.459328 0.038 Uiso 0.312(10) 1 calc R U P A 5
C53' C 0.4441(13) 0.8711(9) 0.3556(10) 0.031(2) Uani 0.312(10) 1 d D . P A 5
H53C H 0.490588 0.906250 0.348245 0.037 Uiso 0.312(10) 1 calc R U P A 5
H53D H 0.390192 0.894738 0.334208 0.037 Uiso 0.312(10) 1 calc R U P A 5
C54' C 0.455(3) 0.7901(14) 0.3249(17) 0.028(2) Uani 0.312(10) 1 d D . P A 5
H54C H 0.436984 0.789283 0.271974 0.033 Uiso 0.312(10) 1 calc R U P A 5
H54D H 0.514679 0.773775 0.334893 0.033 Uiso 0.312(10) 1 calc R U P A 5
O4 O 0.6407(2) 0.7568(2) 0.4734(2) 0.0461(10) Uani 1 1 d . . . . .
C55 C 0.6085(4) 0.6809(3) 0.4829(3) 0.0459(16) Uani 1 1 d . . . . .
H55A H 0.564354 0.667443 0.442168 0.055 Uiso 1 1 calc R U . . .
H55B H 0.584562 0.677842 0.528573 0.055 Uiso 1 1 calc R U . . .
C56 C 0.6819(4) 0.6270(3) 0.4850(3) 0.0470(16) Uani 1 1 d . . . . .
H56A H 0.691252 0.612076 0.435718 0.056 Uiso 1 1 calc R U . . .
H56B H 0.674400 0.579496 0.513262 0.056 Uiso 1 1 calc R U . . .
C57 C 0.7533(4) 0.6771(4) 0.5225(4) 0.0612(19) Uani 1 1 d . . . . .
H57A H 0.762348 0.667588 0.575354 0.073 Uiso 1 1 calc R U . . .
H57B H 0.805941 0.665800 0.503290 0.073 Uiso 1 1 calc R U . . .
C58 C 0.7260(4) 0.7582(4) 0.5062(4) 0.0599(19) Uani 1 1 d . . . . .
H58A H 0.732027 0.789172 0.551350 0.072 Uiso 1 1 calc R U . . .
H58B H 0.760967 0.782309 0.473043 0.072 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 O1 2.200(3) . ?
Fe1 C13 2.216(5) . ?
Fe1 C1 2.255(4) . ?
Fe1 Fe4 2.3751(9) . ?
Fe1 C19 2.412(5) . ?
Fe1 Fe2 2.4344(9) . ?
Fe1 Fe3 2.4504(9) . ?
Fe2 C1 2.124(4) . ?
Fe2 O2 2.220(3) . ?
Fe2 C25 2.222(4) . ?
Fe2 C7 2.232(5) . ?
Fe2 Fe4 2.4479(9) . ?
Fe2 Fe3 2.5532(10) . ?
Fe3 C13 2.161(4) . ?
Fe3 C7 2.171(5) . ?
Fe3 O3' 2.199(3) . ?
Fe3 O3 2.199(3) . ?
Fe3 C31 2.244(4) . ?
Fe3 Fe4 2.4527(10) . ?
Fe4 C19 2.078(5) . ?
Fe4 C31 2.153(5) . ?
Fe4 C25 2.172(5) . ?
C1 C6 1.406(6) . ?
C1 C2 1.408(6) . ?
C2 C3 1.397(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 C37 1.500(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.401(6) . ?
C7 C8 1.406(6) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 C38 1.503(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.406(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 C39 1.512(6) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.409(6) . ?
C19 C24 1.419(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(6) . ?
C22 C40 1.498(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 C41 1.496(6) . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C31 C36 1.413(6) . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(6) . ?
C34 C42 1.496(6) . ?
C35 C36 1.384(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 C46 1.439(5) . ?
O1 C43 1.462(5) . ?
C43 C44 1.486(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O2 C50 1.442(5) . ?
O2 C47 1.446(5) . ?
C47 C48 1.512(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.514(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O3 C51 1.443(8) . ?
O3 C54 1.453(8) . ?
C51 C52 1.514(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.526(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.516(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O3' C51' 1.457(14) . ?
O3' C54' 1.466(14) . ?
C51' C52' 1.521(16) . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
C52' C53' 1.516(16) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.527(16) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
O4 C58 1.424(6) . ?
O4 C55 1.425(6) . ?
C55 C56 1.501(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.524(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.481(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 C13 91.72(14) . . ?
O1 Fe1 C1 89.04(14) . . ?
C13 Fe1 C1 125.91(17) . . ?
O1 Fe1 Fe4 141.46(9) . . ?
C13 Fe1 Fe4 105.72(12) . . ?
C1 Fe1 Fe4 106.57(11) . . ?
O1 Fe1 C19 90.29(13) . . ?
C13 Fe1 C19 111.84(16) . . ?
C1 Fe1 C19 122.24(16) . . ?
Fe4 Fe1 C19 51.45(10) . . ?
O1 Fe1 Fe2 142.61(8) . . ?
C13 Fe1 Fe2 111.58(12) . . ?
C1 Fe1 Fe2 53.69(11) . . ?
Fe4 Fe1 Fe2 61.17(3) . . ?
C19 Fe1 Fe2 106.29(11) . . ?
O1 Fe1 Fe3 146.59(9) . . ?
C13 Fe1 Fe3 54.89(11) . . ?
C1 Fe1 Fe3 109.03(12) . . ?
Fe4 Fe1 Fe3 61.07(3) . . ?
C19 Fe1 Fe3 102.28(11) . . ?
Fe2 Fe1 Fe3 63.02(3) . . ?
C1 Fe2 O2 91.20(15) . . ?
C1 Fe2 C25 118.07(17) . . ?
O2 Fe2 C25 88.22(15) . . ?
C1 Fe2 C7 118.26(17) . . ?
O2 Fe2 C7 90.23(14) . . ?
C25 Fe2 C7 123.68(17) . . ?
C1 Fe2 Fe1 58.84(12) . . ?
O2 Fe2 Fe1 150.04(8) . . ?
C25 Fe2 Fe1 105.28(13) . . ?
C7 Fe2 Fe1 103.37(12) . . ?
C1 Fe2 Fe4 108.38(13) . . ?
O2 Fe2 Fe4 143.20(8) . . ?
C25 Fe2 Fe4 55.18(12) . . ?
C7 Fe2 Fe4 106.16(12) . . ?
Fe1 Fe2 Fe4 58.22(3) . . ?
C1 Fe2 Fe3 109.75(12) . . ?
O2 Fe2 Fe3 143.26(8) . . ?
C25 Fe2 Fe3 106.43(12) . . ?
C7 Fe2 Fe3 53.46(12) . . ?
Fe1 Fe2 Fe3 58.79(3) . . ?
Fe4 Fe2 Fe3 58.69(3) . . ?
C13 Fe3 C7 121.01(17) . . ?
C13 Fe3 O3' 89.68(15) . . ?
C7 Fe3 O3' 92.40(15) . . ?
C13 Fe3 O3 89.68(15) . . ?
C7 Fe3 O3 92.40(15) . . ?
C13 Fe3 C31 122.81(17) . . ?
C7 Fe3 C31 116.17(17) . . ?
O3' Fe3 C31 88.80(14) . . ?
O3 Fe3 C31 88.80(14) . . ?
C13 Fe3 Fe1 57.04(12) . . ?
C7 Fe3 Fe1 104.69(12) . . ?
O3' Fe3 Fe1 146.72(8) . . ?
O3 Fe3 Fe1 146.72(8) . . ?
C31 Fe3 Fe1 107.99(12) . . ?
C13 Fe3 Fe4 104.88(13) . . ?
C7 Fe3 Fe4 107.95(13) . . ?
O3' Fe3 Fe4 142.72(8) . . ?
O3 Fe3 Fe4 142.72(8) . . ?
C31 Fe3 Fe4 54.36(12) . . ?
Fe1 Fe3 Fe4 57.95(3) . . ?
C13 Fe3 Fe2 109.16(12) . . ?
C7 Fe3 Fe2 55.67(12) . . ?
O3' Fe3 Fe2 147.84(9) . . ?
O3 Fe3 Fe2 147.84(9) . . ?
C31 Fe3 Fe2 101.39(12) . . ?
Fe1 Fe3 Fe2 58.18(3) . . ?
Fe4 Fe3 Fe2 58.51(3) . . ?
C19 Fe4 C31 121.01(18) . . ?
C19 Fe4 C25 121.29(18) . . ?
C31 Fe4 C25 114.25(17) . . ?
C19 Fe4 Fe1 65.20(12) . . ?
C31 Fe4 Fe1 113.99(12) . . ?
C25 Fe4 Fe1 108.98(12) . . ?
C19 Fe4 Fe2 117.71(12) . . ?
C31 Fe4 Fe2 107.61(13) . . ?
C25 Fe4 Fe2 57.13(12) . . ?
Fe1 Fe4 Fe2 60.61(3) . . ?
C19 Fe4 Fe3 113.14(12) . . ?
C31 Fe4 Fe3 57.88(12) . . ?
C25 Fe4 Fe3 111.66(13) . . ?
Fe1 Fe4 Fe3 60.98(3) . . ?
Fe2 Fe4 Fe3 62.80(3) . . ?
C6 C1 C2 113.8(4) . . ?
C6 C1 Fe2 118.6(3) . . ?
C2 C1 Fe2 115.9(3) . . ?
C6 C1 Fe1 116.3(3) . . ?
C2 C1 Fe1 117.3(3) . . ?
Fe2 C1 Fe1 67.47(13) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C37 122.2(5) . . ?
C3 C4 C37 121.1(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 123.6(5) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
C12 C7 C8 113.9(4) . . ?
C12 C7 Fe3 124.1(3) . . ?
C8 C7 Fe3 111.2(3) . . ?
C12 C7 Fe2 111.8(3) . . ?
C8 C7 Fe2 118.6(3) . . ?
Fe3 C7 Fe2 70.87(14) . . ?
C9 C8 C7 123.5(4) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C38 120.6(4) . . ?
C11 C10 C38 121.8(4) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 123.3(4) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
C18 C13 C14 113.5(4) . . ?
C18 C13 Fe3 115.0(3) . . ?
C14 C13 Fe3 124.4(3) . . ?
C18 C13 Fe1 119.1(3) . . ?
C14 C13 Fe1 108.7(3) . . ?
Fe3 C13 Fe1 68.07(13) . . ?
C15 C14 C13 123.3(5) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 C39 121.4(4) . . ?
C17 C16 C39 121.3(5) . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 123.6(4) . . ?
C17 C18 H18 118.2 . . ?
C13 C18 H18 118.2 . . ?
C20 C19 C24 113.0(4) . . ?
C20 C19 Fe4 128.4(3) . . ?
C24 C19 Fe4 117.0(3) . . ?
C20 C19 Fe1 100.1(3) . . ?
C24 C19 Fe1 121.9(3) . . ?
Fe4 C19 Fe1 63.35(13) . . ?
C21 C20 C19 124.1(4) . . ?
C21 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 116.7(4) . . ?
C23 C22 C40 122.8(4) . . ?
C21 C22 C40 120.5(4) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 123.5(4) . . ?
C23 C24 H24 118.3 . . ?
C19 C24 H24 118.3 . . ?
C26 C25 C30 113.9(4) . . ?
C26 C25 Fe4 103.3(3) . . ?
C30 C25 Fe4 130.3(3) . . ?
C26 C25 Fe2 126.5(3) . . ?
C30 C25 Fe2 109.6(3) . . ?
Fe4 C25 Fe2 67.69(13) . . ?
C25 C26 C27 123.1(4) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 117.2(4) . . ?
C27 C28 C41 120.8(5) . . ?
C29 C28 C41 122.0(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 123.2(4) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
C32 C31 C36 113.6(4) . . ?
C32 C31 Fe4 110.3(3) . . ?
C36 C31 Fe4 125.6(3) . . ?
C32 C31 Fe3 121.7(3) . . ?
C36 C31 Fe3 111.1(3) . . ?
Fe4 C31 Fe3 67.76(13) . . ?
C33 C32 C31 124.2(4) . . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 116.9(4) . . ?
C33 C34 C42 122.1(4) . . ?
C35 C34 C42 121.0(4) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 123.0(4) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C4 C37 H37A 109.5 . . ?
C4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 O1 C43 109.1(3) . . ?
C46 O1 Fe1 124.6(3) . . ?
C43 O1 Fe1 120.6(2) . . ?
O1 C43 C44 106.7(4) . . ?
O1 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O1 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 102.0(4) . . ?
C43 C44 H44A 111.4 . . ?
C45 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C45 C44 H44B 111.4 . . ?
H44A C44 H44B 109.2 . . ?
C46 C45 C44 102.5(4) . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
O1 C46 C45 104.6(4) . . ?
O1 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
O1 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C50 O2 C47 105.8(3) . . ?
C50 O2 Fe2 127.4(3) . . ?
C47 O2 Fe2 121.6(3) . . ?
O2 C47 C48 106.0(4) . . ?
O2 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O2 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 104.7(4) . . ?
C47 C48 H48A 110.8 . . ?
C49 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C49 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C50 C49 C48 104.9(4) . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.8 . . ?
O2 C50 C49 106.0(4) . . ?
O2 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C51 O3 C54 109.7(5) . . ?
C51 O3 Fe3 123.5(8) . . ?
C54 O3 Fe3 117.0(6) . . ?
O3 C51 C52 104.1(8) . . ?
O3 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O3 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 109.0 . . ?
C51 C52 C53 100.9(8) . . ?
C51 C52 H52A 111.6 . . ?
C53 C52 H52A 111.6 . . ?
C51 C52 H52B 111.6 . . ?
C53 C52 H52B 111.6 . . ?
H52A C52 H52B 109.4 . . ?
C54 C53 C52 101.3(7) . . ?
C54 C53 H53A 111.5 . . ?
C52 C53 H53A 111.5 . . ?
C54 C53 H53B 111.5 . . ?
C52 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
O3 C54 C53 105.1(6) . . ?
O3 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O3 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C51' O3' C54' 105.9(11) . . ?
C51' O3' Fe3 114.6(18) . . ?
C54' O3' Fe3 129.0(16) . . ?
O3' C51' C52' 108.1(13) . . ?
O3' C51' H51C 110.1 . . ?
C52' C51' H51C 110.1 . . ?
O3' C51' H51D 110.1 . . ?
C52' C51' H51D 110.1 . . ?
H51C C51' H51D 108.4 . . ?
C53' C52' C51' 100.5(15) . . ?
C53' C52' H52C 111.7 . . ?
C51' C52' H52C 111.7 . . ?
C53' C52' H52D 111.7 . . ?
C51' C52' H52D 111.7 . . ?
H52C C52' H52D 109.4 . . ?
C52' C53' C54' 100.3(15) . . ?
C52' C53' H53C 111.7 . . ?
C54' C53' H53C 111.7 . . ?
C52' C53' H53D 111.7 . . ?
C54' C53' H53D 111.7 . . ?
H53C C53' H53D 109.5 . . ?
O3' C54' C53' 105.2(13) . . ?
O3' C54' H54C 110.7 . . ?
C53' C54' H54C 110.7 . . ?
O3' C54' H54D 110.7 . . ?
C53' C54' H54D 110.7 . . ?
H54C C54' H54D 108.8 . . ?
C58 O4 C55 108.1(4) . . ?
O4 C55 C56 105.4(4) . . ?
O4 C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
O4 C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 C57 101.9(5) . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C57 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C58 C57 C56 104.7(5) . . ?
C58 C57 H57A 110.8 . . ?
C56 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
O4 C58 C57 108.2(5) . . ?
O4 C58 H58A 110.1 . . ?
C57 C58 H58A 110.1 . . ?
O4 C58 H58B 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(7) . . . . ?
Fe2 C1 C2 C3 -143.0(4) . . . . ?
Fe1 C1 C2 C3 140.3(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C37 178.4(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C37 C4 C5 C6 -178.0(4) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
Fe2 C1 C6 C5 142.2(4) . . . . ?
Fe1 C1 C6 C5 -140.3(4) . . . . ?
C12 C7 C8 C9 -0.6(7) . . . . ?
Fe3 C7 C8 C9 -146.7(4) . . . . ?
Fe2 C7 C8 C9 134.2(4) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C8 C9 C10 C38 -178.9(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C38 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 C7 -1.0(7) . . . . ?
C8 C7 C12 C11 1.6(7) . . . . ?
Fe3 C7 C12 C11 142.6(4) . . . . ?
Fe2 C7 C12 C11 -136.3(4) . . . . ?
C18 C13 C14 C15 -1.8(7) . . . . ?
Fe3 C13 C14 C15 147.4(4) . . . . ?
Fe1 C13 C14 C15 -136.9(4) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C14 C15 C16 C39 177.4(5) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C39 C16 C17 C18 -178.1(5) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
Fe3 C13 C18 C17 -151.1(4) . . . . ?
Fe1 C13 C18 C17 131.1(4) . . . . ?
C24 C19 C20 C21 -0.3(6) . . . . ?
Fe4 C19 C20 C21 -165.2(3) . . . . ?
Fe1 C19 C20 C21 130.9(4) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C20 C21 C22 C40 -178.4(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C40 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C19 0.7(7) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
Fe4 C19 C24 C23 166.3(4) . . . . ?
Fe1 C19 C24 C23 -119.7(4) . . . . ?
C30 C25 C26 C27 -1.6(6) . . . . ?
Fe4 C25 C26 C27 144.8(4) . . . . ?
Fe2 C25 C26 C27 -143.2(4) . . . . ?
C25 C26 C27 C28 1.0(7) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C26 C27 C28 C41 180.0(4) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C41 C28 C29 C30 179.2(4) . . . . ?
C28 C29 C30 C25 0.7(7) . . . . ?
C26 C25 C30 C29 0.7(7) . . . . ?
Fe4 C25 C30 C29 -134.3(4) . . . . ?
Fe2 C25 C30 C29 148.8(4) . . . . ?
C36 C31 C32 C33 -2.1(7) . . . . ?
Fe4 C31 C32 C33 145.1(4) . . . . ?
Fe3 C31 C32 C33 -139.1(4) . . . . ?
C31 C32 C33 C34 1.9(8) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C32 C33 C34 C42 -179.9(5) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C42 C34 C35 C36 178.9(5) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
C32 C31 C36 C35 1.0(7) . . . . ?
Fe4 C31 C36 C35 -140.3(4) . . . . ?
Fe3 C31 C36 C35 142.6(4) . . . . ?
C46 O1 C43 C44 7.4(5) . . . . ?
Fe1 O1 C43 C44 -147.2(3) . . . . ?
O1 C43 C44 C45 -28.4(6) . . . . ?
C43 C44 C45 C46 38.1(6) . . . . ?
C43 O1 C46 C45 17.2(5) . . . . ?
Fe1 O1 C46 C45 170.5(3) . . . . ?
C44 C45 C46 O1 -34.3(5) . . . . ?
C50 O2 C47 C48 35.0(5) . . . . ?
Fe2 O2 C47 C48 -121.3(3) . . . . ?
O2 C47 C48 C49 -21.2(5) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C47 O2 C50 C49 -34.7(5) . . . . ?
Fe2 O2 C50 C49 119.8(4) . . . . ?
C48 C49 C50 O2 20.5(5) . . . . ?
C54 O3 C51 C52 19.3(19) . . . . ?
Fe3 O3 C51 C52 -125.3(9) . . . . ?
O3 C51 C52 C53 -38.3(18) . . . . ?
C51 C52 C53 C54 42.4(16) . . . . ?
C51 O3 C54 C53 8.0(17) . . . . ?
Fe3 O3 C54 C53 155.1(8) . . . . ?
C52 C53 C54 O3 -31.5(15) . . . . ?
C54' O3' C51' C52' -5(5) . . . . ?
Fe3 O3' C51' C52' -154(3) . . . . ?
O3' C51' C52' C53' 31(5) . . . . ?
C51' C52' C53' C54' -42(4) . . . . ?
C51' O3' C54' C53' -22(4) . . . . ?
Fe3 O3' C54' C53' 119.6(17) . . . . ?
C52' C53' C54' O3' 41(3) . . . . ?
C58 O4 C55 C56 -29.9(6) . . . . ?
O4 C55 C56 C57 34.3(6) . . . . ?
C55 C56 C57 C58 -26.2(7) . . . . ?
C55 O4 C58 C57 12.6(7) . . . . ?
C56 C57 C58 O4 9.4(7) . . . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1851556'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_2d                  
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 91% 
RESPONSE: Phenyl ligand C1-C6/F1 is modeled as disordered over
two general positions (fixed at 0.50:0.50 due to a nearby symmetry
element). Phenyl ligands C7-C12/F2 and C13-C18/F3 are modeled
as disordered over 2mm. positions (0.25:0.25:0.25:0.25). THF ligand
O1/C19-C22 is modeled as disordered over a crystallographic mirror
plane (0.50:0.50) and additionally over two general positions
(0.502(8):0.498(8)). THF ligand O2/C23-C26 is modeled as disordered
over a crystallographic mirror plane (0.50:0.50).
;

_vrf_PLAT605_2d                  
;
PROBLEM: _G Largest Solvent Accessible VOID in the Structure .. 1879 A**3 
RESPONSE: Reflection contributions from highly disordered solvent in
channels along [010] were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be 660 electrons in 1850 \%A^3^ fixed per unit cell.
Because the exact identity and amount of solvent was unknown, no solvent
was included in the atom list or molecular formula. Thus all calculated
quantities that derive from the molecular formula (e.g., F(000), density,
molecular weight, etc.) are known to be incorrect.
;

_vrf_PLAT860_2d                  
;
PROBLEM: _G Number of Least-Squares Restraints ............. 204 
RESPONSE: For the various disordered ligands, analgous bond lengths
and angles were restrained to be similar, respectively. Those of
THF ligand O1/C19-C22 were restrained toward ideal values. Anisotropic
displacement parameters for pairs of proximal atoms were restrained
to be similar and/or constrained to be equivalent.
;

_vrf_PLAT869_2d                  
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE Suppressed! 
RESPONSE: See response above to alert PLAT605.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            neisc52
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 F6 Fe4 O4'
_chemical_formula_sum            'C52 H56 F6 Fe4 O4'
_chemical_formula_weight         1082.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   15.5897(4)
_cell_length_b                   15.5897(4)
_cell_length_c                   45.3118(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11012.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    12384
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      26.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.092
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_orient_matrix_UB_11      -0.0187652000
_diffrn_orient_matrix_UB_12      0.0105634000
_diffrn_orient_matrix_UB_13      0.0137977000
_diffrn_orient_matrix_UB_21      -0.0051165000
_diffrn_orient_matrix_UB_22      -0.0442342000
_diffrn_orient_matrix_UB_23      0.0031856000
_diffrn_orient_matrix_UB_31      0.0411290000
_diffrn_orient_matrix_UB_32      -0.0006998000
_diffrn_orient_matrix_UB_33      0.0066837000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  21.88   0.38   71.89    --  -10.30  89.00-109.00  176
  2  ω    -65.00  -9.90   0.38   71.89    --    9.12 -57.00  60.00  145
  3  ω    -26.00  28.34   0.38   71.89    --  -10.30 -99.00   0.00  143
  4  ω    -26.00  28.34   0.38   71.89    --  -10.30 -99.00 -30.00  143
  5  ω    -45.00  23.02   0.38   71.89    --  -10.30 -89.00 134.00  179
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39711
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.372
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3041
_reflns_number_gt                2358
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
Reflection contributions from highly disordered solvent in channels
along [010] were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be 660 electrons in 1850 Å³ fixed per unit cell.
Because the exact identity and amount of solvent was unknown, no solvent
was included in the atom list or molecular formula. Thus all calculated
quantities that derive from the molecular formula (e.g., F(000), density,
molecular weight, etc.) are known to be incorrect.

Phenyl ligand C1-C6/F1 is modeled as disordered over two
general positions (fixed at 0.50:0.50 due to a nearby symmetry
element). Phenyl ligands C7-C12/F2 and C13-C18/F3 are modeled
as disordered over 2mm. positions (0.25:0.25:0.25:0.25). THF ligand
O1/C19-C22 is modeled as disordered over a crystallographic mirror
plane (0.50:0.50) and additionally over two general positions
(0.502(8):0.498(8)). THF ligand O2/C23-C26 is modeled as disordered
over a crystallographic mirror plane (0.50:0.50).

For the various disordered ligands, analgous bond lengths and
angles were restrained to be similar, respectively. Those of
THF ligand O1/C19-C22 were restrained toward ideal values. Anisotropic
displacement parameters for pairs of proximal atoms were restrained
to be similar and/or constrained to be equivalent.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+21.1445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3041
_refine_ls_number_parameters     295
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.072
_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 0.41993(5) 0.750000 0.16708(2) 0.0577(3) Uani 1 2 d DS T P . .
Fe2 Fe 0.500000 0.82891(5) 0.20562(2) 0.0652(3) Uani 1 2 d DS T P A .
C1 C 0.3724(6) 0.8680(5) 0.1871(2) 0.0839(16) Uani 0.5 1 d D U P A 1
C2 C 0.3535(5) 0.9343(5) 0.16542(16) 0.0694(15) Uani 0.5 1 d D U P A 1
H2 H 0.392341 0.938540 0.149348 0.083 Uiso 0.5 1 calc R U P A 1
C3 C 0.2856(5) 0.9924(5) 0.16527(19) 0.0856(19) Uani 0.5 1 d D U P A 1
H3 H 0.279610 1.033525 0.149939 0.103 Uiso 0.5 1 calc R U P A 1
C4 C 0.2265(5) 0.9881(5) 0.18852(18) 0.083(2) Uani 0.5 1 d D U P A 1
C5 C 0.2377(8) 0.9281(7) 0.21024(18) 0.088(2) Uani 0.5 1 d D U P A 1
H5 H 0.197716 0.924751 0.226021 0.106 Uiso 0.5 1 calc R U P A 1
C6 C 0.3073(8) 0.8716(8) 0.2095(2) 0.0686(18) Uani 0.5 1 d D U P A 1
H6 H 0.311964 0.831834 0.225285 0.082 Uiso 0.5 1 calc R U P A 1
F1 F 0.1612(4) 1.0455(5) 0.18831(17) 0.1194(19) Uani 0.5 1 d D . P A 1
C1' C 0.3816(6) 0.8756(5) 0.18562(19) 0.0839(16) Uani 0.5 1 d D . P A 5
C2' C 0.4074(5) 0.9510(5) 0.16948(15) 0.0694(15) Uani 0.5 1 d D . P A 5
H2' H 0.460880 0.953989 0.159496 0.083 Uiso 0.5 1 calc R U P A 5
C3' C 0.3496(6) 1.0196(5) 0.16928(15) 0.0856(19) Uani 0.5 1 d D . P A 5
H3' H 0.362765 1.070904 0.158912 0.103 Uiso 0.5 1 calc R U P A 5
C4' C 0.2737(5) 1.0117(5) 0.18425(16) 0.083(2) Uani 0.5 1 d D . P A 5
C5' C 0.2473(8) 0.9406(7) 0.19964(16) 0.088(2) Uani 0.5 1 d D . P A 5
H5' H 0.193132 0.939182 0.209219 0.106 Uiso 0.5 1 calc R U P A 5
C6' C 0.3031(8) 0.8700(8) 0.20074(19) 0.0686(18) Uani 0.5 1 d D . P A 5
H6' H 0.288132 0.819757 0.211421 0.082 Uiso 0.5 1 calc R U P A 5
F1' F 0.2182(4) 1.0788(4) 0.18339(17) 0.1194(19) Uani 0.5 1 d D . P A 5
C7 C 0.500000 0.750000 0.12717(15) 0.0616(17) Uani 1 4 d DS T P A .
C8 C 0.5036(12) 0.6725(9) 0.1123(3) 0.076(3) Uani 0.25 1 d D . P A -1
H8 H 0.505245 0.621615 0.123803 0.091 Uiso 0.25 1 calc R U P A -1
C9 C 0.5049(14) 0.6635(14) 0.0815(3) 0.085(4) Uani 0.25 1 d D . P A -1
H9 H 0.507370 0.608808 0.072254 0.102 Uiso 0.25 1 calc R U P A -1
C10 C 0.5024(11) 0.7375(13) 0.06550(19) 0.072(6) Uani 0.25 1 d D . P A -1
C11 C 0.4989(16) 0.8174(14) 0.0777(3) 0.085(4) Uani 0.25 1 d D . P A -1
H11 H 0.497249 0.867732 0.065869 0.102 Uiso 0.25 1 calc R U P A -1
C12 C 0.4977(13) 0.8210(9) 0.1086(3) 0.076(3) Uani 0.25 1 d D . P A -1
H12 H 0.495178 0.876082 0.117587 0.091 Uiso 0.25 1 calc R U P A -1
F2 F 0.5036(15) 0.7316(14) 0.03567(13) 0.095(6) Uani 0.25 1 d D . P A -1
C13 C 0.500000 0.750000 0.24570(13) 0.0523(14) Uani 1 4 d DS T P . .
C14 C 0.5693(7) 0.7547(11) 0.2655(2) 0.059(2) Uani 0.25 1 d D . P A -1
H14 H 0.625790 0.754002 0.257672 0.071 Uiso 0.25 1 calc R U P A -1
C15 C 0.5595(8) 0.7603(12) 0.2958(2) 0.051(2) Uani 0.25 1 d D U P A -1
H15 H 0.608123 0.763315 0.308414 0.061 Uiso 0.25 1 calc R U P A -1
C16 C 0.4781(5) 0.7613(7) 0.30720(17) 0.047(3) Uani 0.25 1 d D U P A -1
C17 C 0.4073(7) 0.7570(14) 0.2895(2) 0.051(2) Uani 0.25 1 d D U P A -1
H17 H 0.351071 0.757758 0.297587 0.061 Uiso 0.25 1 calc R U P A -1
C18 C 0.4209(7) 0.7516(12) 0.2597(3) 0.059(2) Uani 0.25 1 d D . P A -1
H18 H 0.371487 0.748553 0.247501 0.071 Uiso 0.25 1 calc R U P A -1
F3 F 0.4697(5) 0.7668(8) 0.33716(13) 0.071(4) Uani 0.25 1 d D . P A -1
O1 O 0.3092(7) 0.757(2) 0.1349(3) 0.079(4) Uani 0.251(4) 1 d D U P A -1
C19 C 0.3012(9) 0.7185(11) 0.1061(3) 0.073(3) Uani 0.251(4) 1 d D U P A -1
H19A H 0.320731 0.658103 0.106819 0.088 Uiso 0.251(4) 1 calc R U P A -1
H19B H 0.337738 0.749737 0.091815 0.088 Uiso 0.251(4) 1 calc R U P A -1
C20 C 0.2094(12) 0.7220(19) 0.0963(5) 0.092(5) Uani 0.251(4) 1 d D U P A -1
H20A H 0.204844 0.746939 0.076274 0.110 Uiso 0.251(4) 1 calc R U P A -1
H20B H 0.183831 0.663861 0.096097 0.110 Uiso 0.251(4) 1 calc R U P A -1
C21 C 0.1650(9) 0.7778(14) 0.1184(3) 0.095(5) Uani 0.251(4) 1 d D U P A -1
H21A H 0.161005 0.837800 0.111380 0.113 Uiso 0.251(4) 1 calc R U P A -1
H21B H 0.106626 0.756279 0.122819 0.113 Uiso 0.251(4) 1 calc R U P A -1
C22 C 0.2216(8) 0.7712(13) 0.1447(3) 0.078(4) Uani 0.251(4) 1 d D U P A -1
H22A H 0.218346 0.824770 0.156397 0.093 Uiso 0.251(4) 1 calc R U P A -1
H22B H 0.202647 0.723065 0.157371 0.093 Uiso 0.251(4) 1 calc R U P A -1
O1' O 0.2978(8) 0.7544(17) 0.1416(3) 0.079(4) Uani 0.249(4) 1 d D . P A -5
C19' C 0.2643(15) 0.6754(15) 0.1305(4) 0.073(3) Uani 0.249(4) 1 d D . P A -5
H19C H 0.217977 0.652921 0.143310 0.088 Uiso 0.249(4) 1 calc R U P A -5
H19D H 0.309765 0.631422 0.128530 0.088 Uiso 0.249(4) 1 calc R U P A -5
C20' C 0.230(2) 0.7027(18) 0.1006(4) 0.092(5) Uani 0.249(4) 1 d D . P A -5
H20C H 0.275480 0.702469 0.085359 0.110 Uiso 0.249(4) 1 calc R U P A -5
H20D H 0.181775 0.666021 0.094118 0.110 Uiso 0.249(4) 1 calc R U P A -5
C21' C 0.2006(13) 0.7930(16) 0.1078(5) 0.095(5) Uani 0.249(4) 1 d D . P A -5
H21C H 0.149388 0.792808 0.120745 0.113 Uiso 0.249(4) 1 calc R U P A -5
H21D H 0.187963 0.826280 0.089715 0.113 Uiso 0.249(4) 1 calc R U P A -5
C22' C 0.2791(13) 0.8279(15) 0.1238(5) 0.078(4) Uani 0.249(4) 1 d D . P A -5
H22C H 0.326463 0.841594 0.110044 0.093 Uiso 0.249(4) 1 calc R U P A -5
H22D H 0.265366 0.878873 0.135941 0.093 Uiso 0.249(4) 1 calc R U P A -5
O2 O 0.4748(3) 0.9457(3) 0.23474(10) 0.0664(16) Uani 0.5 1 d D . P A -1
C23 C 0.5332(6) 0.9588(5) 0.25909(18) 0.085(3) Uani 0.5 1 d D . P A -1
H23A H 0.591952 0.941179 0.253395 0.101 Uiso 0.5 1 calc R U P A -1
H23B H 0.515168 0.924196 0.276311 0.101 Uiso 0.5 1 calc R U P A -1
C24 C 0.5318(7) 1.0517(5) 0.26665(19) 0.096(3) Uani 0.5 1 d D U P A -1
H24A H 0.487315 1.064130 0.281659 0.115 Uiso 0.5 1 calc R U P A -1
H24B H 0.588205 1.070863 0.274196 0.115 Uiso 0.5 1 calc R U P A -1
C25 C 0.5113(16) 1.0936(5) 0.2384(2) 0.111(3) Uani 0.5 1 d D U P A -1
H25A H 0.563134 1.100363 0.225980 0.134 Uiso 0.5 1 calc R U P A -1
H25B H 0.484529 1.150460 0.241503 0.134 Uiso 0.5 1 calc R U P A -1
C26 C 0.4462(7) 1.0284(5) 0.2243(2) 0.093(3) Uani 0.5 1 d D U P A -1
H26A H 0.386914 1.040427 0.230903 0.112 Uiso 0.5 1 calc R U P A -1
H26B H 0.448263 1.031202 0.202459 0.112 Uiso 0.5 1 calc R U P A -1


_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 C1 2.179(6) . ?
Fe1 C1 2.180(6) 29_565 ?
Fe1 C7 2.197(6) . ?
Fe1 C1' 2.213(6) 29_565 ?
Fe1 C1' 2.213(6) . ?
Fe1 O1' 2.228(8) . ?
Fe1 O1 2.262(8) . ?
Fe1 Fe2 2.4740(9) . ?
Fe1 Fe2 2.4740(9) 10_564 ?
Fe1 Fe1 2.4965(15) 10_564 ?
Fe2 C1' 2.181(6) . ?
Fe2 C1' 2.181(6) 22_655 ?
Fe2 C13 2.194(5) . ?
Fe2 C1 2.244(7) 22_655 ?
Fe2 C1 2.244(7) . ?
Fe2 O2 2.282(5) . ?
Fe2 Fe2 2.4602(14) 10_564 ?
C1 C6 1.438(11) . ?
C1 C2 1.456(10) . ?
C2 C3 1.392(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(10) . ?
C3 H3 0.9500 . ?
C4 F1 1.355(8) . ?
C4 C5 1.370(10) . ?
C5 C6 1.397(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1' C6' 1.406(11) . ?
C1' C2' 1.442(11) . ?
C2' C3' 1.398(10) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.369(11) . ?
C3' H3' 0.9500 . ?
C4' F1' 1.358(8) . ?
C4' C5' 1.373(11) . ?
C5' C6' 1.403(11) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7 C8 1.385(13) . ?
C7 C12 1.390(12) . ?
C8 C9 1.404(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(14) . ?
C9 H9 0.9500 . ?
C10 F2 1.355(8) . ?
C10 C11 1.362(15) . ?
C11 C12 1.405(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(11) . ?
C13 C14 1.406(10) . ?
C14 C15 1.384(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(11) . ?
C16 F3 1.367(8) . ?
C17 C18 1.370(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1 C19 1.443(8) . ?
O1 C22 1.453(8) . ?
C19 C20 1.500(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.497(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.485(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1' C22' 1.428(8) . ?
O1' C19' 1.430(8) . ?
C19' C20' 1.517(13) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.517(14) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C22' 1.523(13) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
O2 C26 1.445(9) . ?
O2 C23 1.446(7) . ?
C23 C24 1.488(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.472(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.572(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 115.1(6) . 29_565 ?
C1 Fe1 C7 122.3(3) . . ?
C1 Fe1 C7 122.3(3) 29_565 . ?
C1 Fe1 C1' 119.8(2) . 29_565 ?
C1 Fe1 C1' 5.1(6) 29_565 29_565 ?
C7 Fe1 C1' 117.8(3) . 29_565 ?
C7 Fe1 C1' 117.8(3) . . ?
C1' Fe1 C1' 124.5(6) 29_565 . ?
C7 Fe1 O1' 93.3(5) . . ?
C1' Fe1 O1' 89.6(7) 29_565 . ?
C1' Fe1 O1' 86.5(6) . . ?
C1 Fe1 O1 88.2(7) . . ?
C1 Fe1 O1 92.8(10) 29_565 . ?
C7 Fe1 O1 84.5(5) . . ?
C1 Fe1 Fe2 57.23(18) . . ?
C1 Fe1 Fe2 107.3(2) 29_565 . ?
C7 Fe1 Fe2 107.11(9) . . ?
C1' Fe1 Fe2 107.96(19) 29_565 . ?
C1' Fe1 Fe2 55.14(16) . . ?
O1' Fe1 Fe2 141.4(6) . . ?
O1 Fe1 Fe2 144.7(8) . . ?
C1 Fe1 Fe2 107.3(2) . 10_564 ?
C1 Fe1 Fe2 57.23(18) 29_565 10_564 ?
C7 Fe1 Fe2 107.11(9) . 10_564 ?
O1 Fe1 Fe2 149.7(10) . 10_564 ?
Fe2 Fe1 Fe2 59.63(3) . 10_564 ?
C1 Fe1 Fe1 109.9(2) . 10_564 ?
C1 Fe1 Fe1 109.9(2) 29_565 10_564 ?
C7 Fe1 Fe1 55.39(10) . 10_564 ?
O1 Fe1 Fe1 139.8(5) . 10_564 ?
Fe2 Fe1 Fe1 59.695(18) . 10_564 ?
Fe2 Fe1 Fe1 59.696(18) 10_564 10_564 ?
C1' Fe2 C1' 115.6(6) . 22_655 ?
C1' Fe2 C13 122.1(3) . . ?
C1' Fe2 C13 122.1(3) 22_655 . ?
C13 Fe2 C1 117.5(3) . 22_655 ?
C13 Fe2 C1 117.5(3) . . ?
C1 Fe2 C1 124.9(6) 22_655 . ?
C13 Fe2 O2 88.19(15) . . ?
C1 Fe2 O2 98.8(2) 22_655 . ?
C1 Fe2 O2 81.23(19) . . ?
C13 Fe2 Fe2 55.89(9) . 10_564 ?
C1 Fe2 Fe2 105.7(2) 22_655 10_564 ?
C1 Fe2 Fe2 105.7(2) . 10_564 ?
O2 Fe2 Fe2 142.89(12) . 10_564 ?
C13 Fe2 Fe1 107.79(8) . 10_564 ?
C1 Fe2 Fe1 54.77(15) 22_655 10_564 ?
C1 Fe2 Fe1 108.5(2) . 10_564 ?
O2 Fe2 Fe1 153.07(13) . 10_564 ?
Fe2 Fe2 Fe1 60.184(17) 10_564 10_564 ?
C1' Fe2 Fe1 56.34(16) . . ?
C1' Fe2 Fe1 107.4(2) 22_655 . ?
C13 Fe2 Fe1 107.79(8) . . ?
C1 Fe2 Fe1 108.5(2) 22_655 . ?
C1 Fe2 Fe1 54.77(15) . . ?
O2 Fe2 Fe1 135.86(11) . . ?
Fe2 Fe2 Fe1 60.185(17) 10_564 . ?
Fe1 Fe2 Fe1 60.61(3) 10_564 . ?
C6 C1 C2 107.7(7) . . ?
C6 C1 Fe1 124.5(7) . . ?
C2 C1 Fe1 112.9(5) . . ?
C6 C1 Fe2 111.9(6) . . ?
C2 C1 Fe2 128.7(7) . . ?
Fe1 C1 Fe2 68.00(19) . . ?
C3 C2 C1 128.3(8) . . ?
C3 C2 H2 115.9 . . ?
C1 C2 H2 115.9 . . ?
C2 C3 C4 117.7(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
F1 C4 C5 123.5(9) . . ?
F1 C4 C3 117.2(8) . . ?
C5 C4 C3 119.3(8) . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 126.2(9) . . ?
C5 C6 H6 116.9 . . ?
C1 C6 H6 116.9 . . ?
C6' C1' C2' 122.7(7) . . ?
C6' C1' Fe2 120.9(7) . . ?
C2' C1' Fe2 104.3(6) . . ?
C6' C1' Fe1 111.4(7) . . ?
C2' C1' Fe1 117.0(6) . . ?
Fe2 C1' Fe1 68.53(19) . . ?
C3' C2' C1' 116.6(7) . . ?
C3' C2' H2' 121.7 . . ?
C1' C2' H2' 121.7 . . ?
C4' C3' C2' 119.0(8) . . ?
C4' C3' H3' 120.5 . . ?
C2' C3' H3' 120.5 . . ?
F1' C4' C3' 117.9(8) . . ?
F1' C4' C5' 116.4(9) . . ?
C3' C4' C5' 125.7(8) . . ?
C4' C5' C6' 117.7(10) . . ?
C4' C5' H5' 121.1 . . ?
C6' C5' H5' 121.1 . . ?
C5' C6' C1' 118.3(10) . . ?
C5' C6' H6' 120.9 . . ?
C1' C6' H6' 120.9 . . ?
C8 C7 C12 113.7(8) . . ?
C8 C7 Fe1 115.1(7) . . ?
C12 C7 Fe1 118.8(7) . . ?
C8 C7 Fe1 112.2(7) . 10_564 ?
C12 C7 Fe1 120.8(8) . 10_564 ?
Fe1 C7 Fe1 69.2(2) . 10_564 ?
C7 C8 C9 124.9(15) . . ?
C7 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C10 C9 C8 116.3(15) . . ?
C10 C9 H9 121.9 . . ?
C8 C9 H9 121.9 . . ?
F2 C10 C11 117.9(9) . . ?
F2 C10 C9 118.1(10) . . ?
C11 C10 C9 124.1(9) . . ?
C10 C11 C12 116.2(14) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
C7 C12 C11 124.8(14) . . ?
C7 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
C18 C13 C14 112.9(7) . . ?
C18 C13 Fe2 112.9(6) . 10_564 ?
C14 C13 Fe2 123.9(6) . 10_564 ?
C18 C13 Fe2 111.7(7) . . ?
C14 C13 Fe2 119.9(6) . . ?
Fe2 C13 Fe2 68.21(18) 10_564 . ?
C15 C14 C13 123.5(10) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C14 118.4(10) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 F3 120.5(8) . . ?
C17 C16 C15 121.9(8) . . ?
F3 C16 C15 117.6(7) . . ?
C16 C17 C18 117.2(10) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C17 C18 C13 126.1(10) . . ?
C17 C18 H18 116.9 . . ?
C13 C18 H18 116.9 . . ?
C19 O1 C22 105.0(10) . . ?
C19 O1 Fe1 129.0(11) . . ?
C22 O1 Fe1 121.9(9) . . ?
O1 C19 C20 109.5(10) . . ?
O1 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 105.3(10) . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C20 102.8(11) . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
O1 C22 C21 109.0(9) . . ?
O1 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O1 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22' O1' C19' 114.8(9) . . ?
C22' O1' Fe1 119.4(15) . . ?
C19' O1' Fe1 117.9(14) . . ?
O1' C19' C20' 101.5(11) . . ?
O1' C19' H19C 111.5 . . ?
C20' C19' H19C 111.5 . . ?
O1' C19' H19D 111.5 . . ?
C20' C19' H19D 111.5 . . ?
H19C C19' H19D 109.3 . . ?
C21' C20' C19' 100.1(13) . . ?
C21' C20' H20C 111.8 . . ?
C19' C20' H20C 111.8 . . ?
C21' C20' H20D 111.7 . . ?
C19' C20' H20D 111.7 . . ?
H20C C20' H20D 109.5 . . ?
C20' C21' C22' 100.9(13) . . ?
C20' C21' H21C 111.6 . . ?
C22' C21' H21C 111.6 . . ?
C20' C21' H21D 111.6 . . ?
C22' C21' H21D 111.6 . . ?
H21C C21' H21D 109.4 . . ?
O1' C22' C21' 98.4(10) . . ?
O1' C22' H22C 112.1 . . ?
C21' C22' H22C 112.1 . . ?
O1' C22' H22D 112.1 . . ?
C21' C22' H22D 112.1 . . ?
H22C C22' H22D 109.7 . . ?
C26 O2 C23 108.5(6) . . ?
C26 O2 Fe2 125.1(4) . . ?
C23 O2 Fe2 116.5(4) . . ?
O2 C23 C24 107.7(7) . . ?
O2 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O2 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 103.6(6) . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C24 C25 C26 102.0(8) . . ?
C24 C25 H25A 111.4 . . ?
C26 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
C26 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
O2 C26 C25 104.2(7) . . ?
O2 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
O2 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(3) . . . . ?
Fe1 C1 C2 C3 141.3(5) . . . . ?
Fe2 C1 C2 C3 -139.3(5) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 F1 179.4(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
F1 C4 C5 C6 -178.9(6) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 -0.7(9) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
Fe1 C1 C6 C5 -135.1(7) . . . . ?
Fe2 C1 C6 C5 147.3(6) . . . . ?
C6' C1' C2' C3' -0.5(3) . . . . ?
Fe2 C1' C2' C3' -143.1(3) . . . . ?
Fe1 C1' C2' C3' 144.1(4) . . . . ?
C1' C2' C3' C4' 0.4(3) . . . . ?
C2' C3' C4' F1' -179.1(3) . . . . ?
C2' C3' C4' C5' -0.9(6) . . . . ?
F1' C4' C5' C6' 179.5(5) . . . . ?
C3' C4' C5' C6' 1.3(8) . . . . ?
C4' C5' C6' C1' -1.2(7) . . . . ?
C2' C1' C6' C5' 0.9(5) . . . . ?
Fe2 C1' C6' C5' 137.5(5) . . . . ?
Fe1 C1' C6' C5' -145.4(5) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 141.9(5) . . . . ?
Fe1 C7 C8 C9 -141.5(5) 10_564 . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 F2 180.0(5) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
F2 C10 C11 C12 180.0(6) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C8 C7 C12 C11 0.0(7) . . . . ?
Fe1 C7 C12 C11 -140.4(7) . . . . ?
Fe1 C7 C12 C11 137.8(7) 10_564 . . . ?
C10 C11 C12 C7 0.1(10) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
Fe2 C13 C14 C15 -142.5(4) 10_564 . . . ?
Fe2 C13 C14 C15 135.0(4) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C14 C15 C16 F3 179.9(4) . . . . ?
F3 C16 C17 C18 -179.9(6) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C16 C17 C18 C13 0.0(10) . . . . ?
C14 C13 C18 C17 0.0(7) . . . . ?
Fe2 C13 C18 C17 146.7(7) 10_564 . . . ?
Fe2 C13 C18 C17 -138.7(7) . . . . ?
C22 O1 C19 C20 9(3) . . . . ?
Fe1 O1 C19 C20 166(2) . . . . ?
O1 C19 C20 C21 9(3) . . . . ?
C19 C20 C21 C22 -23(3) . . . . ?
C19 O1 C22 C21 -24(3) . . . . ?
Fe1 O1 C22 C21 177(2) . . . . ?
C20 C21 C22 O1 30(3) . . . . ?
C22' O1' C19' C20' 7(2) . . . . ?
Fe1 O1' C19' C20' -141.7(16) . . . . ?
O1' C19' C20' C21' -34(2) . . . . ?
C19' C20' C21' C22' 48(2) . . . . ?
C19' O1' C22' C21' 23(2) . . . . ?
Fe1 O1' C22' C21' 170.9(14) . . . . ?
C20' C21' C22' O1' -43(2) . . . . ?
C26 O2 C23 C24 7.9(10) . . . . ?
Fe2 O2 C23 C24 155.5(6) . . . . ?
O2 C23 C24 C25 -29.2(14) . . . . ?
C23 C24 C25 C26 36.8(14) . . . . ?
C23 O2 C26 C25 15.2(10) . . . . ?
Fe2 O2 C26 C25 -129.0(8) . . . . ?
C24 C25 C26 O2 -32.6(13) . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1851554'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT302_1c                  
; 
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  3).. 100 % 
RESPONSE: The THF solvent molecule is modeled as disordered over two 
positions (0.78:0.22). 
;

_vrf_PLAT860_1c                  
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 52 
RESPONSE: Analogous bond lengths and angles between the two positions 
of the disordered THF molecule were restrained to be similar. 
Anisotropic displacement parameters for proximal atoms from the two 
components of the disorder and along the entire minor component's 
molecule were restrained to be similar. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neism38
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 F6 Fe2, 2(C21 H39 Mg O6), 2(C4 H8 O)'
_chemical_formula_sum            'C86 H118 F6 Fe2 Mg2 O14'
_chemical_formula_weight         1650.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      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                   12.7545(19)
_cell_length_b                   12.8200(19)
_cell_length_c                   14.971(2)
_cell_angle_alpha                96.604(3)
_cell_angle_beta                 108.178(3)
_cell_angle_gamma                113.494(3)
_cell_volume                     2050.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4055
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      33.79

_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.445
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016a)'
_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            67503
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         35.013
_diffrn_reflns_theta_full        34.972
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17928
_reflns_number_gt                11956
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
The THF solvent molecule is modeled as disordered over two positions 
(0.78:0.22). Analogous bond lengths and angles between the two positions 
of the disordered THF molecule were restrained to be similar. 
Anisotropic displacement parameters for proximal atoms from the two 
components of the disorder and along the entire minor component's 
molecule were restrained to be similar. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.0260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17928
_refine_ls_number_parameters     544
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53888(2) 0.42197(2) 0.51415(2) 0.01895(5) Uani 1 1 d . . . . .
F1 F 0.82465(11) 0.21780(11) 0.33735(9) 0.0479(3) Uani 1 1 d . . . . .
F2 F 0.49935(9) 0.07987(9) 0.78482(8) 0.0368(2) Uani 1 1 d . . . . .
F3 F 0.02457(9) 0.16989(9) 0.16313(7) 0.0403(2) Uani 1 1 d . . . . .
C1 C 0.64153(13) 0.37709(13) 0.44623(10) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.57814(15) 0.26909(14) 0.37195(11) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.489848 0.231231 0.345787 0.035 Uiso 1 1 calc R U . . .
C3 C 0.63656(17) 0.21426(15) 0.33442(12) 0.0321(3) Uani 1 1 d . . . . .
H3 H 0.589630 0.141539 0.284449 0.039 Uiso 1 1 calc R U . . .
C4 C 0.76450(17) 0.26936(15) 0.37243(12) 0.0328(3) Uani 1 1 d . . . . .
C5 C 0.83422(15) 0.37313(15) 0.44536(12) 0.0316(3) Uani 1 1 d . . . . .
H5 H 0.922457 0.408910 0.471209 0.038 Uiso 1 1 calc R U . . .
C6 C 0.77178(15) 0.42556(14) 0.48116(11) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.820347 0.497731 0.531749 0.033 Uiso 1 1 calc R U . . .
C7 C 0.51642(13) 0.31131(12) 0.60663(10) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.50650(14) 0.19770(13) 0.57576(12) 0.0282(3) Uani 1 1 d . . . . .
H8 H 0.503491 0.173498 0.512220 0.034 Uiso 1 1 calc R U . . .
C9 C 0.50092(14) 0.11939(14) 0.63417(12) 0.0295(3) Uani 1 1 d . . . . .
H9 H 0.494524 0.044000 0.611180 0.035 Uiso 1 1 calc R U . . .
C10 C 0.50500(14) 0.15530(14) 0.72613(12) 0.0283(3) Uani 1 1 d . . . . .
C11 C 0.51559(14) 0.26434(14) 0.76216(12) 0.0290(3) Uani 1 1 d . . . . .
H11 H 0.517926 0.287203 0.825686 0.035 Uiso 1 1 calc R U . . .
C12 C 0.52277(14) 0.34019(13) 0.70177(12) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.532619 0.416460 0.727058 0.032 Uiso 1 1 calc R U . . .
C13 C 0.36330(13) 0.38837(12) 0.40047(10) 0.0216(2) Uani 1 1 d . . . . .
C14 C 0.24951(13) 0.33175(12) 0.41129(10) 0.0229(3) Uani 1 1 d . . . . .
H14 H 0.250254 0.344345 0.475317 0.028 Uiso 1 1 calc R U . . .
C15 C 0.13600(14) 0.25837(12) 0.33348(11) 0.0253(3) Uani 1 1 d . . . . .
H15 H 0.061350 0.222770 0.343940 0.030 Uiso 1 1 calc R U . . .
C16 C 0.13589(14) 0.23937(12) 0.24120(11) 0.0259(3) Uani 1 1 d . . . . .
C17 C 0.24250(14) 0.28756(12) 0.22354(10) 0.0246(3) Uani 1 1 d . . . . .
H17 H 0.240117 0.271213 0.159211 0.029 Uiso 1 1 calc R U . . .
C18 C 0.35411(13) 0.36106(12) 0.30283(10) 0.0219(3) Uani 1 1 d . . . . .
H18 H 0.427910 0.394661 0.290917 0.026 Uiso 1 1 calc R U . . .
Mg1 Mg 0.99832(4) 0.22919(4) 0.78104(3) 0.01726(9) Uani 1 1 d . . . . .
O1 O 1.14372(9) 0.33486(8) 0.90860(7) 0.02056(18) Uani 1 1 d . . . . .
O2 O 1.08023(9) 0.12581(9) 0.77534(7) 0.02173(19) Uani 1 1 d . . . . .
C19 C 1.34630(13) 0.43058(13) 1.03526(11) 0.0263(3) Uani 1 1 d . . . . .
H19A H 1.309934 0.447684 1.080311 0.039 Uiso 1 1 calc R U . . .
H19B H 1.384166 0.501179 1.014406 0.039 Uiso 1 1 calc R U . . .
H19C H 1.410007 0.407920 1.068375 0.039 Uiso 1 1 calc R U . . .
C20 C 1.24527(12) 0.32980(12) 0.94645(10) 0.0195(2) Uani 1 1 d . . . . .
C21 C 1.27099(13) 0.24053(12) 0.91231(10) 0.0227(3) Uani 1 1 d . . . . .
H21 H 1.349863 0.245600 0.947407 0.027 Uiso 1 1 calc R U . . .
C22 C 1.18813(13) 0.14347(12) 0.82944(10) 0.0202(2) Uani 1 1 d . . . . .
C23 C 1.22744(15) 0.05318(14) 0.80132(12) 0.0298(3) Uani 1 1 d . . . . .
H23A H 1.221612 0.045863 0.733850 0.045 Uiso 1 1 calc R U . . .
H23B H 1.172924 -0.023417 0.806493 0.045 Uiso 1 1 calc R U . . .
H23C H 1.313468 0.078101 0.845247 0.045 Uiso 1 1 calc R U . . .
O3 O 1.07945(10) 0.33238(9) 0.69864(7) 0.0241(2) Uani 1 1 d . . . . .
C24 C 1.13347(15) 0.29818(15) 0.63617(11) 0.0304(3) Uani 1 1 d . . . . .
H24A H 1.104737 0.313714 0.571973 0.036 Uiso 1 1 calc R U . . .
H24B H 1.111807 0.213257 0.625660 0.036 Uiso 1 1 calc R U . . .
C25 C 1.27255(16) 0.37548(19) 0.69239(13) 0.0406(4) Uani 1 1 d . . . . .
H25A H 1.315212 0.394788 0.647038 0.049 Uiso 1 1 calc R U . . .
H25B H 1.309010 0.335247 0.735547 0.049 Uiso 1 1 calc R U . . .
C26 C 1.28399(17) 0.48798(18) 0.75292(14) 0.0430(4) Uani 1 1 d . . . . .
H26A H 1.334777 0.504757 0.823018 0.052 Uiso 1 1 calc R U . . .
H26B H 1.322396 0.557144 0.729577 0.052 Uiso 1 1 calc R U . . .
C27 C 1.15177(16) 0.45999(14) 0.73703(12) 0.0324(3) Uani 1 1 d . . . . .
H27A H 1.146584 0.487064 0.799437 0.039 Uiso 1 1 calc R U . . .
H27B H 1.120655 0.499524 0.689901 0.039 Uiso 1 1 calc R U . . .
O4 O 0.91576(9) 0.33915(8) 0.79016(7) 0.02015(18) Uani 1 1 d . . . . .
C28 C 0.93783(13) 0.41257(13) 0.88234(10) 0.0222(3) Uani 1 1 d . . . . .
H28A H 1.027262 0.468778 0.917478 0.027 Uiso 1 1 calc R U . . .
H28B H 0.910498 0.363067 0.924683 0.027 Uiso 1 1 calc R U . . .
C29 C 0.86200(15) 0.47836(15) 0.85505(12) 0.0288(3) Uani 1 1 d . . . . .
H29A H 0.902864 0.557633 0.901743 0.035 Uiso 1 1 calc R U . . .
H29B H 0.777329 0.433471 0.853166 0.035 Uiso 1 1 calc R U . . .
C30 C 0.85808(14) 0.48778(13) 0.75332(11) 0.0247(3) Uani 1 1 d . . . . .
H30A H 0.786191 0.499087 0.715845 0.030 Uiso 1 1 calc R U . . .
H30B H 0.935637 0.553348 0.757038 0.030 Uiso 1 1 calc R U . . .
C31 C 0.84477(14) 0.36917(13) 0.70920(10) 0.0254(3) Uani 1 1 d . . . . .
H31A H 0.756299 0.309002 0.680045 0.031 Uiso 1 1 calc R U . . .
H31B H 0.878606 0.373954 0.657767 0.031 Uiso 1 1 calc R U . . .
O5 O 0.85461(9) 0.11137(9) 0.64561(7) 0.0231(2) Uani 1 1 d . . . . .
C32 C 0.81211(15) 0.13061(14) 0.55039(10) 0.0281(3) Uani 1 1 d . . . . .
H32A H 0.863291 0.213204 0.552108 0.034 Uiso 1 1 calc R U . . .
H32B H 0.724250 0.114874 0.529076 0.034 Uiso 1 1 calc R U . . .
C33 C 0.82577(16) 0.04412(15) 0.48098(12) 0.0322(3) Uani 1 1 d . . . . .
H33A H 0.901305 0.084946 0.467877 0.039 Uiso 1 1 calc R U . . .
H33B H 0.752375 0.006332 0.418140 0.039 Uiso 1 1 calc R U . . .
C34 C 0.83598(17) -0.04799(14) 0.53620(12) 0.0333(3) Uani 1 1 d . . . . .
H34A H 0.773005 -0.129072 0.495509 0.040 Uiso 1 1 calc R U . . .
H34B H 0.919660 -0.043334 0.554756 0.040 Uiso 1 1 calc R U . . .
C35 C 0.81268(14) -0.01544(13) 0.62617(11) 0.0270(3) Uani 1 1 d . . . . .
H35A H 0.723241 -0.058266 0.613451 0.032 Uiso 1 1 calc R U . . .
H35B H 0.860554 -0.034397 0.682148 0.032 Uiso 1 1 calc R U . . .
O6 O 0.88935(9) 0.12916(9) 0.84826(7) 0.02092(19) Uani 1 1 d . . . . .
C36 C 0.75850(12) 0.09320(13) 0.82262(11) 0.0234(3) Uani 1 1 d . . . . .
H36A H 0.715001 0.078396 0.751435 0.028 Uiso 1 1 calc R U . . .
H36B H 0.746358 0.154785 0.857980 0.028 Uiso 1 1 calc R U . . .
C37 C 0.71079(14) -0.01933(13) 0.85317(12) 0.0272(3) Uani 1 1 d . . . . .
H37A H 0.691463 -0.088901 0.802736 0.033 Uiso 1 1 calc R U . . .
H37B H 0.635829 -0.032734 0.866556 0.033 Uiso 1 1 calc R U . . .
C38 C 0.82125(14) 0.00653(14) 0.94647(11) 0.0269(3) Uani 1 1 d . . . . .
H38A H 0.822801 0.056035 1.003203 0.032 Uiso 1 1 calc R U . . .
H38B H 0.819243 -0.067495 0.961003 0.032 Uiso 1 1 calc R U . . .
C39 C 0.93182(14) 0.07289(14) 0.92103(11) 0.0250(3) Uani 1 1 d . . . . .
H39A H 1.003083 0.133007 0.979754 0.030 Uiso 1 1 calc R U . . .
H39B H 0.957728 0.017606 0.893954 0.030 Uiso 1 1 calc R U . . .
O7 O 0.59366(14) 0.29392(13) 0.02123(11) 0.0320(4) Uani 0.777(3) 1 d D . P A 1
C40 C 0.7148(3) 0.3155(4) 0.0237(3) 0.0329(8) Uani 0.777(3) 1 d D U P A 1
H40A H 0.771779 0.401457 0.045258 0.039 Uiso 0.777(3) 1 calc R U P A 1
H40B H 0.708622 0.282309 -0.041860 0.039 Uiso 0.777(3) 1 calc R U P A 1
C41 C 0.7616(2) 0.2550(2) 0.0956(2) 0.0354(5) Uani 0.777(3) 1 d D . P A 1
H41A H 0.799916 0.305039 0.163811 0.042 Uiso 0.777(3) 1 calc R U P A 1
H41B H 0.822249 0.233362 0.081521 0.042 Uiso 0.777(3) 1 calc R U P A 1
C42 C 0.6414(5) 0.1461(4) 0.0768(5) 0.0359(8) Uani 0.777(3) 1 d D U P A 1
H42A H 0.617449 0.084402 0.017627 0.043 Uiso 0.777(3) 1 calc R U P A 1
H42B H 0.648016 0.112489 0.133399 0.043 Uiso 0.777(3) 1 calc R U P A 1
C43 C 0.5505(2) 0.1974(2) 0.06208(19) 0.0334(5) Uani 0.777(3) 1 d D . P A 1
H43A H 0.465872 0.136589 0.017128 0.040 Uiso 0.777(3) 1 calc R U P A 1
H43B H 0.547723 0.225498 0.125339 0.040 Uiso 0.777(3) 1 calc R U P A 1
O7' O 0.8044(8) 0.2987(7) 0.0619(6) 0.068(2) Uani 0.223(3) 1 d D U P A 5
C40' C 0.6865(14) 0.2988(15) 0.0114(14) 0.058(4) Uani 0.223(3) 1 d D U P A 5
H40C H 0.662878 0.277451 -0.060252 0.069 Uiso 0.223(3) 1 calc R U P A 5
H40D H 0.693162 0.378100 0.032100 0.069 Uiso 0.223(3) 1 calc R U P A 5
C41' C 0.5936(11) 0.2112(11) 0.0374(9) 0.062(3) Uani 0.223(3) 1 d D U P A 5
H41C H 0.518976 0.156625 -0.021741 0.074 Uiso 0.223(3) 1 calc R U P A 5
H41D H 0.568319 0.250314 0.081644 0.074 Uiso 0.223(3) 1 calc R U P A 5
C42' C 0.659(2) 0.1457(17) 0.088(2) 0.054(4) Uani 0.223(3) 1 d D U P A 5
H42C H 0.628035 0.117032 0.138239 0.064 Uiso 0.223(3) 1 calc R U P A 5
H42D H 0.647920 0.077646 0.040996 0.064 Uiso 0.223(3) 1 calc R U P A 5
C43' C 0.7932(11) 0.2386(9) 0.1351(8) 0.054(2) Uani 0.223(3) 1 d D U P A 5
H43C H 0.810179 0.292535 0.196496 0.065 Uiso 0.223(3) 1 calc R U P A 5
H43D H 0.849979 0.202442 0.148778 0.065 Uiso 0.223(3) 1 calc R U P A 5


_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 C1 2.0918(15) . ?
Fe1 C7 2.0945(14) . ?
Fe1 C13 2.1866(14) . ?
Fe1 C13 2.2302(14) 2_666 ?
Fe1 Fe1 2.5847(5) 2_666 ?
F1 C4 1.3701(18) . ?
F2 C10 1.3755(17) . ?
F3 C16 1.3755(17) . ?
C1 C6 1.407(2) . ?
C1 C2 1.414(2) . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(2) . ?
C5 C6 1.408(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(2) . ?
C7 C8 1.419(2) . ?
C8 C9 1.400(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(2) . ?
C11 C12 1.398(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.412(2) . ?
C13 C18 1.4199(19) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(2) . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Mg1 O2 1.9972(10) . ?
Mg1 O1 2.0282(11) . ?
Mg1 O6 2.0827(10) . ?
Mg1 O4 2.0842(10) . ?
Mg1 O3 2.1031(11) . ?
Mg1 O5 2.1264(11) . ?
O1 C20 1.2729(16) . ?
O2 C22 1.2708(16) . ?
C19 C20 1.519(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3958(19) . ?
C21 C22 1.408(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.5004(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O3 C24 1.4458(17) . ?
O3 C27 1.4517(19) . ?
C24 C25 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.540(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.509(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O4 C28 1.4550(16) . ?
O4 C31 1.4620(16) . ?
C28 C29 1.516(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.528(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.507(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O5 C32 1.4465(17) . ?
O5 C35 1.4541(17) . ?
C32 C33 1.530(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.541(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O6 C36 1.4462(16) . ?
O6 C39 1.4576(16) . ?
C36 C37 1.512(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O7 C43 1.432(3) . ?
O7 C40 1.445(4) . ?
C40 C41 1.509(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O7' C43' 1.421(11) . ?
O7' C40' 1.458(14) . ?
C40' C41' 1.464(14) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' C42' 1.515(17) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' C43' 1.507(18) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C7 103.49(6) . . ?
C1 Fe1 C13 108.10(6) . . ?
C7 Fe1 C13 113.32(5) . . ?
C1 Fe1 C13 112.77(6) . 2_666 ?
C7 Fe1 C13 110.78(5) . 2_666 ?
C13 Fe1 C13 108.38(4) . 2_666 ?
C1 Fe1 Fe1 126.64(4) . 2_666 ?
C7 Fe1 Fe1 129.87(4) . 2_666 ?
C13 Fe1 Fe1 54.97(4) . 2_666 ?
C13 Fe1 Fe1 53.40(4) 2_666 2_666 ?
C6 C1 C2 113.61(14) . . ?
C6 C1 Fe1 126.80(11) . . ?
C2 C1 Fe1 117.56(11) . . ?
C3 C2 C1 124.45(15) . . ?
C3 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
C4 C3 C2 117.65(15) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 F1 118.55(16) . . ?
C5 C4 C3 122.34(15) . . ?
F1 C4 C3 119.10(16) . . ?
C4 C5 C6 118.24(15) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 123.70(15) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C12 C7 C8 114.28(13) . . ?
C12 C7 Fe1 127.37(11) . . ?
C8 C7 Fe1 117.99(11) . . ?
C9 C8 C7 123.35(15) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C10 C9 C8 117.82(15) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
F2 C10 C11 118.44(15) . . ?
F2 C10 C9 118.94(14) . . ?
C11 C10 C9 122.63(14) . . ?
C10 C11 C12 117.49(15) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 C7 124.39(14) . . ?
C11 C12 H12 117.8 . . ?
C7 C12 H12 117.8 . . ?
C14 C13 C18 114.16(12) . . ?
C14 C13 Fe1 121.19(10) . . ?
C18 C13 Fe1 115.65(10) . . ?
C14 C13 Fe1 108.97(10) . 2_666 ?
C18 C13 Fe1 118.32(10) . 2_666 ?
Fe1 C13 Fe1 71.63(4) . 2_666 ?
C15 C14 C13 123.87(13) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C16 C15 C14 117.74(14) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 F3 118.73(14) . . ?
C15 C16 C17 122.71(13) . . ?
F3 C16 C17 118.56(13) . . ?
C16 C17 C18 118.02(13) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C13 123.44(13) . . ?
C17 C18 H18 118.3 . . ?
C13 C18 H18 118.3 . . ?
O2 Mg1 O1 88.22(4) . . ?
O2 Mg1 O6 93.62(4) . . ?
O1 Mg1 O6 94.40(4) . . ?
O2 Mg1 O4 178.72(5) . . ?
O1 Mg1 O4 90.52(4) . . ?
O6 Mg1 O4 86.26(4) . . ?
O2 Mg1 O3 94.33(4) . . ?
O1 Mg1 O3 92.45(5) . . ?
O6 Mg1 O3 169.66(4) . . ?
O4 Mg1 O3 85.94(4) . . ?
O2 Mg1 O5 87.18(4) . . ?
O1 Mg1 O5 175.30(4) . . ?
O6 Mg1 O5 86.86(4) . . ?
O4 Mg1 O5 94.08(4) . . ?
O3 Mg1 O5 86.93(4) . . ?
C20 O1 Mg1 127.49(9) . . ?
C22 O2 Mg1 129.07(9) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 125.36(13) . . ?
O1 C20 C19 116.60(12) . . ?
C21 C20 C19 118.03(12) . . ?
C20 C21 C22 124.53(13) . . ?
C20 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
O2 C22 C21 124.56(12) . . ?
O2 C22 C23 116.46(13) . . ?
C21 C22 C23 118.98(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O3 C27 105.38(11) . . ?
C24 O3 Mg1 125.17(9) . . ?
C27 O3 Mg1 120.79(9) . . ?
O3 C24 C25 103.79(13) . . ?
O3 C24 H24A 111.0 . . ?
C25 C24 H24A 111.0 . . ?
O3 C24 H24B 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C24 C25 C26 104.61(14) . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 104.35(14) . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
O3 C27 C26 106.12(14) . . ?
O3 C27 H27A 110.5 . . ?
C26 C27 H27A 110.5 . . ?
O3 C27 H27B 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C28 O4 C31 109.28(10) . . ?
C28 O4 Mg1 123.16(8) . . ?
C31 O4 Mg1 126.95(8) . . ?
O4 C28 C29 105.48(11) . . ?
O4 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
O4 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C28 C29 C30 103.06(11) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 101.53(11) . . ?
C31 C30 H30A 111.5 . . ?
C29 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
C29 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
O4 C31 C30 105.46(11) . . ?
O4 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
O4 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
C32 O5 C35 104.88(11) . . ?
C32 O5 Mg1 130.98(9) . . ?
C35 O5 Mg1 120.77(8) . . ?
O5 C32 C33 105.89(12) . . ?
O5 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
O5 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 104.09(12) . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 109.0 . . ?
C35 C34 C33 104.52(13) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
O5 C35 C34 104.50(12) . . ?
O5 C35 H35A 110.9 . . ?
C34 C35 H35A 110.9 . . ?
O5 C35 H35B 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C36 O6 C39 109.74(10) . . ?
C36 O6 Mg1 126.00(8) . . ?
C39 O6 Mg1 123.88(8) . . ?
O6 C36 C37 104.82(11) . . ?
O6 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
O6 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C36 C37 C38 101.79(11) . . ?
C36 C37 H37A 111.4 . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C39 C38 C37 102.51(11) . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O6 C39 C38 105.61(11) . . ?
O6 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O6 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C43 O7 C40 108.3(2) . . ?
O7 C40 C41 106.1(2) . . ?
O7 C40 H40A 110.5 . . ?
C41 C40 H40A 110.5 . . ?
O7 C40 H40B 110.5 . . ?
C41 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C40 C41 C42 101.0(3) . . ?
C40 C41 H41A 111.6 . . ?
C42 C41 H41A 111.6 . . ?
C40 C41 H41B 111.6 . . ?
C42 C41 H41B 111.6 . . ?
H41A C41 H41B 109.4 . . ?
C43 C42 C41 101.4(3) . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
O7 C43 C42 106.9(3) . . ?
O7 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
O7 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43' O7' C40' 108.6(9) . . ?
O7' C40' C41' 106.9(10) . . ?
O7' C40' H40C 110.3 . . ?
C41' C40' H40C 110.3 . . ?
O7' C40' H40D 110.3 . . ?
C41' C40' H40D 110.3 . . ?
H40C C40' H40D 108.6 . . ?
C40' C41' C42' 104.2(12) . . ?
C40' C41' H41C 110.9 . . ?
C42' C41' H41C 110.9 . . ?
C40' C41' H41D 110.9 . . ?
C42' C41' H41D 110.9 . . ?
H41C C41' H41D 108.9 . . ?
C43' C42' C41' 102.9(11) . . ?
C43' C42' H42C 111.2 . . ?
C41' C42' H42C 111.2 . . ?
C43' C42' H42D 111.2 . . ?
C41' C42' H42D 111.2 . . ?
H42C C42' H42D 109.1 . . ?
O7' C43' C42' 102.0(11) . . ?
O7' C43' H43C 111.4 . . ?
C42' C43' H43C 111.4 . . ?
O7' C43' H43D 111.4 . . ?
C42' C43' H43D 111.4 . . ?
H43C C43' H43D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(2) . . . . ?
Fe1 C1 C2 C3 -165.66(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 F1 179.88(14) . . . . ?
F1 C4 C5 C6 -179.92(13) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
Fe1 C1 C6 C5 163.96(12) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
Fe1 C7 C8 C9 174.89(12) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 F2 179.84(13) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
F2 C10 C11 C12 179.21(13) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 1.9(2) . . . . ?
C8 C7 C12 C11 -2.3(2) . . . . ?
Fe1 C7 C12 C11 -175.24(11) . . . . ?
C18 C13 C14 C15 -2.2(2) . . . . ?
Fe1 C13 C14 C15 -147.91(12) . . . . ?
Fe1 C13 C14 C15 132.55(13) 2_666 . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 F3 -178.29(13) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
F3 C16 C17 C18 177.85(12) . . . . ?
C16 C17 C18 C13 0.1(2) . . . . ?
C14 C13 C18 C17 1.7(2) . . . . ?
Fe1 C13 C18 C17 149.39(11) . . . . ?
Fe1 C13 C18 C17 -128.56(12) 2_666 . . . ?
Mg1 O1 C20 C21 -7.79(19) . . . . ?
Mg1 O1 C20 C19 171.44(9) . . . . ?
O1 C20 C21 C22 1.1(2) . . . . ?
C19 C20 C21 C22 -178.16(13) . . . . ?
Mg1 O2 C22 C21 5.1(2) . . . . ?
Mg1 O2 C22 C23 -174.90(10) . . . . ?
C20 C21 C22 O2 0.5(2) . . . . ?
C20 C21 C22 C23 -179.49(13) . . . . ?
C27 O3 C24 C25 40.35(15) . . . . ?
Mg1 O3 C24 C25 -107.14(13) . . . . ?
O3 C24 C25 C26 -28.71(16) . . . . ?
C24 C25 C26 C27 7.14(17) . . . . ?
C24 O3 C27 C26 -36.21(16) . . . . ?
Mg1 O3 C27 C26 113.03(12) . . . . ?
C25 C26 C27 O3 16.94(17) . . . . ?
C31 O4 C28 C29 7.53(15) . . . . ?
Mg1 O4 C28 C29 179.12(9) . . . . ?
O4 C28 C29 C30 -28.77(15) . . . . ?
C28 C29 C30 C31 38.36(15) . . . . ?
C28 O4 C31 C30 17.22(15) . . . . ?
Mg1 O4 C31 C30 -153.97(9) . . . . ?
C29 C30 C31 O4 -34.30(15) . . . . ?
C35 O5 C32 C33 -36.81(15) . . . . ?
Mg1 O5 C32 C33 121.93(12) . . . . ?
O5 C32 C33 C34 18.11(17) . . . . ?
C32 C33 C34 C35 6.28(17) . . . . ?
C32 O5 C35 C34 40.83(15) . . . . ?
Mg1 O5 C35 C34 -120.60(11) . . . . ?
C33 C34 C35 O5 -28.39(16) . . . . ?
C39 O6 C36 C37 -20.00(15) . . . . ?
Mg1 O6 C36 C37 153.08(10) . . . . ?
O6 C36 C37 C38 36.07(15) . . . . ?
C36 C37 C38 C39 -38.23(15) . . . . ?
C36 O6 C39 C38 -4.67(16) . . . . ?
Mg1 O6 C39 C38 -177.93(9) . . . . ?
C37 C38 C39 O6 26.95(15) . . . . ?
C43 O7 C40 C41 -17.4(3) . . . . ?
O7 C40 C41 C42 35.7(4) . . . . ?
C40 C41 C42 C43 -39.2(4) . . . . ?
C40 O7 C43 C42 -8.4(4) . . . . ?
C41 C42 C43 O7 30.3(4) . . . . ?
C43' O7' C40' C41' -14.7(17) . . . . ?
O7' C40' C41' C42' -11(2) . . . . ?
C40' C41' C42' C43' 30(2) . . . . ?
C40' O7' C43' C42' 33.6(18) . . . . ?
C41' C42' C43' O7' -39(2) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1851555'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_vrf_PLAT301_1b                  
; 
PROBLEM: _G Main Residue Disorder ..............(Resd  1) .. 33 % 
RESPONSE: Two (one unique) NMP ligands are modeled as disordered 
over two positions (0.83:0.17). 
;

_vrf_PLAT302_1b                  
; 
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  3-7) .. 100 % 
RESPONSE: The three THF molecules in the asymmetric unit are modeled 
as disordered. Molecule O4/C38-C41 is modeled over two general 
positions (0.90:0.10). Molecule O5/C42-C45 is modeled as disodered 
over a crystallographic two-fold axis (0.50:0.50) and additionally 
over two general positions (refined to 0.50:0.50). Molecule O6/C46-C49 
is modeled as disordered over a crystallographic -4 position 
(0.25:0.25:0.25:0.25). 
;

_vrf_PLAT860_1b                  
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 118 
RESPONSE: For each disordered species, analogous bond lengths and 
angles were restrained to be similar. Anisotropic displacement 
parameters for proximal (including by symmetry) were constrained 
to be equivalent. For THF molecule O6/C46-C49, bond lengths were 
restrained toward ideal values and anisotropic displacement 
parameters were restrained to be similar throughout the ring. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neisc24
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 Mg N6 O6, C36 H30 Fe2, 3.5(C4 H8 O)'
_chemical_formula_sum            'C80 H112 Fe2 Mg N6 O9.5'
_chemical_formula_weight         1445.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

_cell_length_a                   20.048(2)
_cell_length_b                   20.048(2)
_cell_length_c                   19.320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7764.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4028
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.95

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_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            78802
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.436
_diffrn_reflns_theta_max         25.272
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7037
_reflns_number_gt                4657
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
Two (one unique) NMP ligands are modeled as disordered over two
positions (0.83:0.17). The three THF molecules in the asymmetric
unit are modeled as disordered. Molecule O4/C38-C41 is modeled over
two general positions (0.90:0.10). Molecule O5/C42-C45 is modeled
as disodered over a crystallographic two-fold axis (0.50:0.50) and
additionally over two general positions (refined to 0.50:0.50).
Molecule O6/C46-C49 is modeled as disordered over a crystallographic
-4 position (0.25:0.25:0.25:0.25). 

For each disordered species, analogous bond lengths and angles
were restrained to be similar. Anisotropic displacement 
parameters for proximal (including by symmetry) were constrained 
to be equivalent. For THF molecule O6/C46-C49, bond lengths were 
restrained toward ideal values and anisotropic displacement 
parameters were restrained to be similar throughout the ring.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+6.4809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     554
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_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
Fe1 Fe 0.52958(2) 0.02655(2) 0.54974(2) 0.04986(17) Uani 1 1 d . . . . .
C1 C 0.55160(17) 0.12726(17) 0.56075(17) 0.0560(9) Uani 1 1 d . . . . .
C2 C 0.60717(17) 0.15764(17) 0.5323(2) 0.0651(10) Uani 1 1 d . . . . .
H2 H 0.633759 0.132700 0.500881 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6261(2) 0.2227(2) 0.5473(3) 0.0885(14) Uani 1 1 d . . . . .
H3 H 0.665072 0.240639 0.526294 0.106 Uiso 1 1 calc R U . . .
C4 C 0.5900(2) 0.2613(2) 0.5914(3) 0.0873(13) Uani 1 1 d . . . . .
H4 H 0.603472 0.305659 0.601794 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5340(3) 0.2349(2) 0.6204(3) 0.1031(17) Uani 1 1 d . . . . .
H5 H 0.507928 0.260804 0.651472 0.124 Uiso 1 1 calc R U . . .
C6 C 0.5147(2) 0.1693(2) 0.6045(2) 0.0912(15) Uani 1 1 d . . . . .
H6 H 0.474659 0.152522 0.624341 0.109 Uiso 1 1 calc R U . . .
C7 C 0.56347(17) -0.02749(17) 0.63407(16) 0.0535(8) Uani 1 1 d . . . . .
C8 C 0.60212(18) 0.0046(2) 0.68402(17) 0.0632(9) Uani 1 1 d . . . . .
H8 H 0.610537 0.050954 0.678530 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6289(2) -0.0274(3) 0.7412(2) 0.0771(12) Uani 1 1 d . . . . .
H9 H 0.655544 -0.003220 0.773268 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6169(2) -0.0936(3) 0.7514(2) 0.0826(13) Uani 1 1 d . . . . .
H10 H 0.634791 -0.115563 0.790882 0.099 Uiso 1 1 calc R U . . .
C11 C 0.5791(2) -0.1285(2) 0.7047(2) 0.0854(12) Uani 1 1 d . . . . .
H11 H 0.570724 -0.174710 0.711476 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5530(2) -0.0955(2) 0.64675(19) 0.0732(11) Uani 1 1 d . . . . .
H12 H 0.527099 -0.120381 0.614669 0.088 Uiso 1 1 calc R U . . .
C13 C 0.42047(16) 0.01541(18) 0.54215(16) 0.0530(8) Uani 1 1 d . . . . .
C14 C 0.38950(18) -0.0288(2) 0.58913(17) 0.0634(10) Uani 1 1 d . . . . .
H14 H 0.411064 -0.069707 0.600001 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3283(2) -0.0145(3) 0.62009(19) 0.0778(13) Uani 1 1 d . . . . .
H15 H 0.308734 -0.046316 0.650346 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2960(2) 0.0440(3) 0.6080(2) 0.0828(13) Uani 1 1 d . . . . .
H16 H 0.254591 0.053390 0.629905 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3245(2) 0.0892(2) 0.5633(2) 0.0794(12) Uani 1 1 d . . . . .
H17 H 0.303021 0.130593 0.554612 0.095 Uiso 1 1 calc R U . . .
C18 C 0.38435(18) 0.07444(19) 0.5310(2) 0.0648(10) Uani 1 1 d . . . . .
H18 H 0.402012 0.106142 0.499346 0.078 Uiso 1 1 calc R U . . .
Mg1 Mg 0.500000 0.500000 0.500000 0.0531(4) Uani 1 2 d DS . P . .
O1 O 0.45628(12) 0.40940(12) 0.51799(13) 0.0605(6) Uani 1 1 d . . . . .
C19 C 0.45854(18) 0.35488(19) 0.48850(19) 0.0595(9) Uani 1 1 d . . . . .
C20 C 0.50559(19) 0.33381(18) 0.43245(19) 0.0643(9) Uani 1 1 d . . . . .
H20A H 0.504280 0.365547 0.393215 0.077 Uiso 1 1 calc R U . . .
H20B H 0.551863 0.331167 0.450147 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4811(2) 0.2665(2) 0.4107(3) 0.0886(13) Uani 1 1 d . . . . .
H21A H 0.459861 0.269104 0.364538 0.106 Uiso 1 1 calc R U . . .
H21B H 0.518748 0.234599 0.408208 0.106 Uiso 1 1 calc R U . . .
C22 C 0.4325(2) 0.2448(2) 0.4628(3) 0.0937(14) Uani 1 1 d . . . . .
H22A H 0.391612 0.227327 0.440473 0.112 Uiso 1 1 calc R U . . .
H22B H 0.451604 0.209527 0.492766 0.112 Uiso 1 1 calc R U . . .
N1 N 0.41790(17) 0.30452(16) 0.50275(19) 0.0788(10) Uani 1 1 d . . . . .
C23 C 0.3697(3) 0.3048(3) 0.5591(3) 0.1117(18) Uani 1 1 d . . . . .
H23A H 0.363627 0.350557 0.575857 0.168 Uiso 1 1 calc R U . . .
H23B H 0.386031 0.276682 0.596937 0.168 Uiso 1 1 calc R U . . .
H23C H 0.326921 0.287431 0.542394 0.168 Uiso 1 1 calc R U . . .
O2 O 0.40510(11) 0.54295(11) 0.49534(11) 0.0562(6) Uani 1 1 d . . . . .
C24 C 0.35199(17) 0.52842(17) 0.46582(16) 0.0529(8) Uani 1 1 d . . . . .
C25 C 0.33798(19) 0.46775(19) 0.4228(2) 0.0723(11) Uani 1 1 d . . . . .
H25A H 0.332302 0.427753 0.452228 0.087 Uiso 1 1 calc R U . . .
H25B H 0.374452 0.459528 0.389275 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2730(2) 0.4852(2) 0.3854(2) 0.0760(11) Uani 1 1 d . . . . .
H26A H 0.282120 0.504750 0.339291 0.091 Uiso 1 1 calc R U . . .
H26B H 0.244576 0.445240 0.379619 0.091 Uiso 1 1 calc R U . . .
C27 C 0.23982(17) 0.53584(18) 0.43255(18) 0.0588(9) Uani 1 1 d . . . . .
H27A H 0.215470 0.570052 0.405584 0.071 Uiso 1 1 calc R U . . .
H27B H 0.208575 0.514005 0.465126 0.071 Uiso 1 1 calc R U . . .
N2 N 0.29686(13) 0.56485(14) 0.46906(14) 0.0518(7) Uani 1 1 d . . . . .
C28 C 0.28903(18) 0.62218(18) 0.5135(2) 0.0669(10) Uani 1 1 d . . . . .
H28A H 0.332615 0.635242 0.532058 0.100 Uiso 1 1 calc R U . . .
H28B H 0.258988 0.610968 0.551802 0.100 Uiso 1 1 calc R U . . .
H28C H 0.270172 0.659253 0.486868 0.100 Uiso 1 1 calc R U . . .
O3 O 0.5017(6) 0.5094(3) 0.60586(19) 0.0596(13) Uani 0.827(5) 1 d D . P A 1
C29 C 0.4619(2) 0.4884(2) 0.6513(2) 0.0588(12) Uani 0.827(5) 1 d D . P A 1
C30 C 0.3893(3) 0.5042(4) 0.6567(3) 0.0922(19) Uani 0.827(5) 1 d D . P A 1
H30A H 0.382209 0.552999 0.659697 0.111 Uiso 0.827(5) 1 calc R U P A 1
H30B H 0.364705 0.486751 0.616181 0.111 Uiso 0.827(5) 1 calc R U P A 1
C31 C 0.3670(3) 0.4706(5) 0.7215(3) 0.131(3) Uani 0.827(5) 1 d D . P A 1
H31A H 0.347634 0.503643 0.753847 0.158 Uiso 0.827(5) 1 calc R U P A 1
H31B H 0.332585 0.436712 0.710859 0.158 Uiso 0.827(5) 1 calc R U P A 1
C32 C 0.4263(3) 0.4383(3) 0.7533(3) 0.0824(18) Uani 0.827(5) 1 d D . P A 1
H32A H 0.436369 0.458042 0.799105 0.099 Uiso 0.827(5) 1 calc R U P A 1
H32B H 0.419177 0.389731 0.758915 0.099 Uiso 0.827(5) 1 calc R U P A 1
N3 N 0.4802(2) 0.4516(2) 0.70410(19) 0.0655(12) Uani 0.827(5) 1 d D . P A 1
C33 C 0.5486(3) 0.4290(3) 0.7147(3) 0.0825(16) Uani 0.827(5) 1 d D . P A 1
H33A H 0.574688 0.437139 0.672601 0.124 Uiso 0.827(5) 1 calc R U P A 1
H33B H 0.548677 0.381220 0.725193 0.124 Uiso 0.827(5) 1 calc R U P A 1
H33C H 0.568505 0.453610 0.753398 0.124 Uiso 0.827(5) 1 calc R U P A 1
O3' O 0.494(3) 0.5193(16) 0.6044(8) 0.0596(13) Uani 0.173(5) 1 d D . P A 5
C29' C 0.5005(9) 0.4799(10) 0.6548(10) 0.0588(12) Uani 0.173(5) 1 d D . P A 5
C30' C 0.5580(10) 0.4343(16) 0.6710(14) 0.0922(19) Uani 0.173(5) 1 d D . P A 5
H30C H 0.598926 0.460016 0.681267 0.111 Uiso 0.173(5) 1 calc R U P A 5
H30D H 0.566924 0.403450 0.632079 0.111 Uiso 0.173(5) 1 calc R U P A 5
C31' C 0.5341(13) 0.397(2) 0.7342(16) 0.131(3) Uani 0.173(5) 1 d D . P A 5
H31C H 0.535825 0.348123 0.725388 0.158 Uiso 0.173(5) 1 calc R U P A 5
H31D H 0.563369 0.406825 0.774132 0.158 Uiso 0.173(5) 1 calc R U P A 5
C32' C 0.4654(12) 0.4172(14) 0.7495(12) 0.0824(18) Uani 0.173(5) 1 d D . P A 5
H32C H 0.434556 0.378750 0.745929 0.099 Uiso 0.173(5) 1 calc R U P A 5
H32D H 0.462149 0.436214 0.796682 0.099 Uiso 0.173(5) 1 calc R U P A 5
N3' N 0.4499(9) 0.4676(11) 0.6971(11) 0.0655(12) Uani 0.173(5) 1 d D . P A 5
C33' C 0.3895(13) 0.5079(16) 0.6933(16) 0.0825(16) Uani 0.173(5) 1 d D . P A 5
H33D H 0.351847 0.482496 0.712142 0.124 Uiso 0.173(5) 1 calc R U P A 5
H33E H 0.380406 0.519409 0.644941 0.124 Uiso 0.173(5) 1 calc R U P A 5
H33F H 0.395594 0.548799 0.720327 0.124 Uiso 0.173(5) 1 calc R U P A 5
O4 O 0.3369(5) 0.6842(4) 0.6846(6) 0.211(3) Uani 0.904(7) 1 d D . P B 1
C34 C 0.3380(6) 0.7030(7) 0.7575(6) 0.196(5) Uani 0.904(7) 1 d D . P B 1
H34A H 0.292952 0.696443 0.777416 0.235 Uiso 0.904(7) 1 calc R U P B 1
H34B H 0.369217 0.673398 0.782597 0.235 Uiso 0.904(7) 1 calc R U P B 1
C35 C 0.3570(9) 0.7680(9) 0.7671(9) 0.302(11) Uani 0.904(7) 1 d D . P B 1
H35A H 0.323573 0.792362 0.795134 0.362 Uiso 0.904(7) 1 calc R U P B 1
H35B H 0.400705 0.770360 0.790885 0.362 Uiso 0.904(7) 1 calc R U P B 1
C36 C 0.3612(6) 0.7943(4) 0.7023(9) 0.172(5) Uani 0.904(7) 1 d D . P B 1
H36A H 0.407829 0.808015 0.693188 0.206 Uiso 0.904(7) 1 calc R U P B 1
H36B H 0.332791 0.834646 0.699605 0.206 Uiso 0.904(7) 1 calc R U P B 1
C37 C 0.3408(4) 0.7483(10) 0.6512(5) 0.204(8) Uani 0.904(7) 1 d D . P B 1
H37A H 0.373511 0.747047 0.612827 0.245 Uiso 0.904(7) 1 calc R U P B 1
H37B H 0.296770 0.761094 0.632174 0.245 Uiso 0.904(7) 1 calc R U P B 1
O4' O 0.309(5) 0.743(4) 0.649(4) 0.211(3) Uani 0.096(7) 1 d D . P B 5
C34' C 0.347(6) 0.719(4) 0.709(5) 0.196(5) Uani 0.096(7) 1 d D . P B 5
H34C H 0.333858 0.672145 0.719095 0.235 Uiso 0.096(7) 1 calc R U P B 5
H34D H 0.394997 0.719692 0.698204 0.235 Uiso 0.096(7) 1 calc R U P B 5
C35' C 0.333(6) 0.759(5) 0.766(4) 0.302(11) Uani 0.096(7) 1 d D . P B 5
H35C H 0.293760 0.743288 0.791945 0.362 Uiso 0.096(7) 1 calc R U P B 5
H35D H 0.372068 0.760617 0.798234 0.362 Uiso 0.096(7) 1 calc R U P B 5
C36' C 0.322(4) 0.821(3) 0.737(4) 0.172(5) Uani 0.096(7) 1 d D . P B 5
H36C H 0.364207 0.842875 0.723754 0.206 Uiso 0.096(7) 1 calc R U P B 5
H36D H 0.297643 0.850549 0.769990 0.206 Uiso 0.096(7) 1 calc R U P B 5
C37' C 0.282(3) 0.806(4) 0.679(3) 0.204(8) Uani 0.096(7) 1 d D . P B 5
H37C H 0.285120 0.842262 0.644672 0.245 Uiso 0.096(7) 1 calc R U P B 5
H37D H 0.235274 0.799982 0.692852 0.245 Uiso 0.096(7) 1 calc R U P B 5
O5 O 0.251(4) 0.257(2) 0.4413(14) 0.127(8) Uani 0.252(9) 1 d D . P C -1
C38 C 0.249(4) 0.311(2) 0.393(2) 0.127(8) Uani 0.252(9) 1 d D . P C -1
H38A H 0.292782 0.333211 0.389938 0.153 Uiso 0.252(9) 1 calc R U P C -1
H38B H 0.215327 0.345030 0.407949 0.153 Uiso 0.252(9) 1 calc R U P C -1
C39 C 0.2296(18) 0.282(3) 0.3259(18) 0.111(10) Uani 0.252(9) 1 d D . P C -1
H39A H 0.180646 0.283291 0.319432 0.134 Uiso 0.252(9) 1 calc R U P C -1
H39B H 0.251111 0.306520 0.287210 0.134 Uiso 0.252(9) 1 calc R U P C -1
C40 C 0.254(2) 0.214(3) 0.3306(15) 0.096(8) Uani 0.252(9) 1 d D . P C -1
H40A H 0.302053 0.211122 0.317899 0.116 Uiso 0.252(9) 1 calc R U P C -1
H40B H 0.228588 0.183665 0.299659 0.116 Uiso 0.252(9) 1 calc R U P C -1
C41 C 0.244(4) 0.1953(17) 0.404(2) 0.124(12) Uani 0.252(9) 1 d D . P C -1
H41A H 0.199445 0.175641 0.410606 0.149 Uiso 0.252(9) 1 calc R U P C -1
H41B H 0.278322 0.162750 0.418811 0.149 Uiso 0.252(9) 1 calc R U P C -1
O5' O 0.272(2) 0.2343(13) 0.4662(14) 0.127(8) Uani 0.248(9) 1 d D . P C -6
C38' C 0.267(3) 0.2936(12) 0.4244(18) 0.127(8) Uani 0.248(9) 1 d D . P C -6
H38C H 0.305457 0.323528 0.432759 0.153 Uiso 0.248(9) 1 calc R U P C -6
H38D H 0.225298 0.318188 0.434655 0.153 Uiso 0.248(9) 1 calc R U P C -6
C39' C 0.267(2) 0.2687(12) 0.3521(17) 0.111(10) Uani 0.248(9) 1 d D . P C -6
H39C H 0.240028 0.297787 0.321657 0.134 Uiso 0.248(9) 1 calc R U P C -6
H39D H 0.313003 0.265905 0.333564 0.134 Uiso 0.248(9) 1 calc R U P C -6
C40' C 0.237(2) 0.2020(11) 0.3586(14) 0.096(8) Uani 0.248(9) 1 d D . P C -6
H40C H 0.247572 0.173686 0.318147 0.116 Uiso 0.248(9) 1 calc R U P C -6
H40D H 0.187907 0.204804 0.364058 0.116 Uiso 0.248(9) 1 calc R U P C -6
C41' C 0.269(3) 0.1765(12) 0.4223(15) 0.124(12) Uani 0.248(9) 1 d D . P C -6
H41C H 0.242224 0.140627 0.443675 0.149 Uiso 0.248(9) 1 calc R U P C -6
H41D H 0.314421 0.159320 0.412402 0.149 Uiso 0.248(9) 1 calc R U P C -6
O6 O 0.1887(18) 0.2705(18) 0.7180(16) 0.198(10) Uani 0.25 1 d D U P D -1
C42 C 0.212(2) 0.2045(14) 0.703(2) 0.174(11) Uani 0.25 1 d D U P D -1
H42A H 0.218128 0.198198 0.652707 0.208 Uiso 0.25 1 calc R U P D -1
H42B H 0.180151 0.170616 0.720360 0.208 Uiso 0.25 1 calc R U P D -1
C43 C 0.278(2) 0.199(2) 0.741(2) 0.154(10) Uani 0.25 1 d D U P D -1
H43A H 0.315920 0.211182 0.710133 0.185 Uiso 0.25 1 calc R U P D -1
H43B H 0.285397 0.153504 0.759040 0.185 Uiso 0.25 1 calc R U P D -1
C44 C 0.270(2) 0.249(2) 0.7993(14) 0.177(12) Uani 0.25 1 d D U P D -1
H44A H 0.313671 0.263300 0.818695 0.212 Uiso 0.25 1 calc R U P D -1
H44B H 0.241305 0.232114 0.836791 0.212 Uiso 0.25 1 calc R U P D -1
C45 C 0.237(3) 0.3057(18) 0.759(3) 0.197(13) Uani 0.25 1 d D U P D -1
H45A H 0.214571 0.337692 0.790990 0.236 Uiso 0.25 1 calc R U P D -1
H45B H 0.269048 0.329963 0.730011 0.236 Uiso 0.25 1 calc R U P D -1


_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 C7 2.071(3) . ?
Fe1 C1 2.078(3) . ?
Fe1 C13 2.204(3) . ?
Fe1 C13 2.205(3) 5_656 ?
Fe1 Fe1 2.4969(8) 5_656 ?
C1 C2 1.384(5) . ?
C1 C6 1.405(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.402(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.404(5) . ?
C13 C14 1.413(5) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Mg1 O1 2.046(2) 5_666 ?
Mg1 O1 2.047(2) . ?
Mg1 O3 2.054(4) 5_666 ?
Mg1 O3 2.054(4) . ?
Mg1 O3' 2.057(17) . ?
Mg1 O3' 2.057(17) 5_666 ?
Mg1 O2 2.090(2) 5_666 ?
Mg1 O2 2.090(2) . ?
O1 C19 1.233(4) . ?
C19 N1 1.326(5) . ?
C19 C20 1.497(5) . ?
C20 C21 1.496(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.468(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N1 1.455(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N1 C23 1.456(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O2 C24 1.243(4) . ?
C24 N2 1.326(4) . ?
C24 C25 1.500(5) . ?
C25 C26 1.530(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N2 1.464(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N2 C28 1.443(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C29 1.259(9) . ?
C29 N3 1.310(5) . ?
C29 C30 1.493(7) . ?
C30 C31 1.490(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N3 1.464(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N3 C33 1.459(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3' C29' 1.262(18) . ?
C29' N3' 1.326(16) . ?
C29' C30' 1.504(17) . ?
C30' C31' 1.511(19) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.468(19) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' N3' 1.464(16) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
N3' C33' 1.457(17) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
O4 C37 1.440(12) . ?
O4 C34 1.458(12) . ?
C34 C35 1.371(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.361(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.412(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O4' C34' 1.460(19) . ?
O4' C37' 1.48(2) . ?
C34' C35' 1.40(2) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.38(3) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.41(2) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
O5 C41 1.437(17) . ?
O5 C38 1.437(17) . ?
C38 C39 1.473(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.47(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.472(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O5' C41' 1.437(17) . ?
O5' C38' 1.441(18) . ?
C38' C39' 1.484(18) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.47(2) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.480(19) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
O6 C42 1.434(9) . ?
O6 C45 1.435(9) . ?
C42 C43 1.518(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe1 C1 110.99(13) . . ?
C7 Fe1 C13 108.97(13) . . ?
C1 Fe1 C13 108.43(14) . . ?
C7 Fe1 C13 106.54(13) . 5_656 ?
C1 Fe1 C13 110.89(13) . 5_656 ?
C13 Fe1 C13 111.01(10) . 5_656 ?
C7 Fe1 Fe1 122.57(10) . 5_656 ?
C1 Fe1 Fe1 126.44(9) . 5_656 ?
C13 Fe1 Fe1 55.53(8) . 5_656 ?
C13 Fe1 Fe1 55.48(8) 5_656 5_656 ?
C2 C1 C6 113.6(3) . . ?
C2 C1 Fe1 123.9(3) . . ?
C6 C1 Fe1 122.2(3) . . ?
C1 C2 C3 123.4(4) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 123.2(4) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C8 C7 C12 114.3(3) . . ?
C8 C7 Fe1 119.0(3) . . ?
C12 C7 Fe1 126.7(3) . . ?
C9 C8 C7 123.6(4) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 122.9(4) . . ?
C11 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
C18 C13 C14 113.7(3) . . ?
C18 C13 Fe1 115.9(2) . . ?
C14 C13 Fe1 117.2(3) . . ?
C18 C13 Fe1 115.6(2) . 5_656 ?
C14 C13 Fe1 118.5(3) . 5_656 ?
Fe1 C13 Fe1 68.99(10) . 5_656 ?
C15 C14 C13 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 123.9(4) . . ?
C17 C18 H18 118.1 . . ?
C13 C18 H18 118.1 . . ?
O1 Mg1 O1 180.0 5_666 . ?
O1 Mg1 O3 85.4(3) 5_666 5_666 ?
O1 Mg1 O3 94.6(3) . 5_666 ?
O1 Mg1 O3 94.6(3) 5_666 . ?
O1 Mg1 O3 85.4(3) . . ?
O3 Mg1 O3 180.0 5_666 . ?
O1 Mg1 O3' 91.5(12) 5_666 . ?
O1 Mg1 O3' 88.5(12) . . ?
O1 Mg1 O3' 88.5(12) 5_666 5_666 ?
O1 Mg1 O3' 91.5(12) . 5_666 ?
O3 Mg1 O3' 7.2(13) 5_666 5_666 ?
O3 Mg1 O3' 172.8(13) . 5_666 ?
O3' Mg1 O3' 180.0 . 5_666 ?
O1 Mg1 O2 89.04(9) 5_666 5_666 ?
O1 Mg1 O2 90.97(9) . 5_666 ?
O3 Mg1 O2 91.2(3) 5_666 5_666 ?
O3 Mg1 O2 88.8(3) . 5_666 ?
O1 Mg1 O2 90.96(9) 5_666 . ?
O1 Mg1 O2 89.03(9) . . ?
O3 Mg1 O2 88.8(3) 5_666 . ?
O3 Mg1 O2 91.2(3) . . ?
O3' Mg1 O2 84.7(15) . . ?
O3' Mg1 O2 95.3(15) 5_666 . ?
O2 Mg1 O2 180.0 5_666 . ?
C19 O1 Mg1 133.8(2) . . ?
O1 C19 N1 123.8(4) . . ?
O1 C19 C20 127.4(3) . . ?
N1 C19 C20 108.8(3) . . ?
C21 C20 C19 104.6(3) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 107.0(4) . . ?
C22 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N1 C22 C21 104.6(3) . . ?
N1 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
N1 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C19 N1 C22 113.2(4) . . ?
C19 N1 C23 124.1(4) . . ?
C22 N1 C23 122.2(3) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O2 Mg1 134.7(2) . . ?
O2 C24 N2 124.3(3) . . ?
O2 C24 C25 127.2(3) . . ?
N2 C24 C25 108.5(3) . . ?
C24 C25 C26 103.6(3) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C25 104.1(3) . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 109.0 . . ?
N2 C27 C26 102.3(3) . . ?
N2 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
N2 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C24 N2 C28 123.9(3) . . ?
C24 N2 C27 114.2(3) . . ?
C28 N2 C27 121.2(3) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O3 Mg1 130.8(7) . . ?
O3 C29 N3 123.6(6) . . ?
O3 C29 C30 126.5(5) . . ?
N3 C29 C30 109.7(4) . . ?
C31 C30 C29 104.8(5) . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 107.7(5) . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
N3 C32 C31 104.0(4) . . ?
N3 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
N3 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C29 N3 C33 123.1(4) . . ?
C29 N3 C32 113.7(5) . . ?
C33 N3 C32 123.1(4) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29' O3' Mg1 129(2) . . ?
O3' C29' N3' 121(3) . . ?
O3' C29' C30' 129(3) . . ?
N3' C29' C30' 110.2(14) . . ?
C29' C30' C31' 103.2(15) . . ?
C29' C30' H30C 111.1 . . ?
C31' C30' H30C 111.1 . . ?
C29' C30' H30D 111.1 . . ?
C31' C30' H30D 111.1 . . ?
H30C C30' H30D 109.1 . . ?
C32' C31' C30' 108.7(16) . . ?
C32' C31' H31C 109.9 . . ?
C30' C31' H31C 109.9 . . ?
C32' C31' H31D 109.9 . . ?
C30' C31' H31D 109.9 . . ?
H31C C31' H31D 108.3 . . ?
N3' C32' C31' 104.6(15) . . ?
N3' C32' H32C 110.8 . . ?
C31' C32' H32C 110.8 . . ?
N3' C32' H32D 110.8 . . ?
C31' C32' H32D 110.8 . . ?
H32C C32' H32D 108.9 . . ?
C29' N3' C33' 120.1(18) . . ?
C29' N3' C32' 113.1(14) . . ?
C33' N3' C32' 126.5(18) . . ?
N3' C33' H33D 109.5 . . ?
N3' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
N3' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C37 O4 C34 101.6(9) . . ?
C35 C34 O4 112.4(12) . . ?
C35 C34 H34A 109.1 . . ?
O4 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
O4 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 105.1(11) . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 111.9(9) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 O4 106.6(8) . . ?
C36 C37 H37A 110.4 . . ?
O4 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
O4 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C34' O4' C37' 99(2) . . ?
C35' C34' O4' 109(2) . . ?
C35' C34' H34C 109.8 . . ?
O4' C34' H34C 109.8 . . ?
C35' C34' H34D 109.8 . . ?
O4' C34' H34D 109.8 . . ?
H34C C34' H34D 108.2 . . ?
C36' C35' C34' 103(3) . . ?
C36' C35' H35C 111.1 . . ?
C34' C35' H35C 111.1 . . ?
C36' C35' H35D 111.1 . . ?
C34' C35' H35D 111.1 . . ?
H35C C35' H35D 109.1 . . ?
C35' C36' C37' 103(2) . . ?
C35' C36' H36C 111.2 . . ?
C37' C36' H36C 111.2 . . ?
C35' C36' H36D 111.2 . . ?
C37' C36' H36D 111.2 . . ?
H36C C36' H36D 109.1 . . ?
C36' C37' O4' 107(2) . . ?
C36' C37' H37C 110.3 . . ?
O4' C37' H37C 110.3 . . ?
C36' C37' H37D 110.3 . . ?
O4' C37' H37D 110.3 . . ?
H37C C37' H37D 108.5 . . ?
C41 O5 C38 108.8(16) . . ?
O5 C38 C39 106.0(16) . . ?
O5 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O5 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 103.4(16) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C39 C40 C41 104.2(18) . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
O5 C41 C40 105.1(17) . . ?
O5 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O5 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41' O5' C38' 109.3(16) . . ?
O5' C38' C39' 104.5(15) . . ?
O5' C38' H38C 110.9 . . ?
C39' C38' H38C 110.9 . . ?
O5' C38' H38D 110.9 . . ?
C39' C38' H38D 110.9 . . ?
H38C C38' H38D 108.9 . . ?
C40' C39' C38' 103.0(16) . . ?
C40' C39' H39C 111.2 . . ?
C38' C39' H39C 111.2 . . ?
C40' C39' H39D 111.2 . . ?
C38' C39' H39D 111.2 . . ?
H39C C39' H39D 109.1 . . ?
C39' C40' C41' 101.9(16) . . ?
C39' C40' H40C 111.4 . . ?
C41' C40' H40C 111.4 . . ?
C39' C40' H40D 111.4 . . ?
C41' C40' H40D 111.4 . . ?
H40C C40' H40D 109.3 . . ?
O5' C41' C40' 103.3(17) . . ?
O5' C41' H41C 111.1 . . ?
C40' C41' H41C 111.1 . . ?
O5' C41' H41D 111.1 . . ?
C40' C41' H41D 111.1 . . ?
H41C C41' H41D 109.1 . . ?
C42 O6 C45 110(2) . . ?
O6 C42 C43 104.8(18) . . ?
O6 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
O6 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C42 C43 C44 102.4(16) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C43 C44 C45 99(2) . . ?
C43 C44 H44A 111.9 . . ?
C45 C44 H44A 111.9 . . ?
C43 C44 H44B 111.9 . . ?
C45 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
O6 C45 C44 102.3(18) . . ?
O6 C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
O6 C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.1(6) . . . . ?
Fe1 C1 C2 C3 -171.3(3) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C2 C1 C6 C5 -2.8(7) . . . . ?
Fe1 C1 C6 C5 170.7(4) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
Fe1 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
Fe1 C7 C12 C11 178.5(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
Fe1 C13 C14 C15 140.4(3) . . . . ?
Fe1 C13 C14 C15 -139.9(3) 5_656 . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C13 -1.9(6) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
Fe1 C13 C18 C17 -139.2(3) . . . . ?
Fe1 C13 C18 C17 142.9(3) 5_656 . . . ?
Mg1 O1 C19 N1 -169.2(3) . . . . ?
Mg1 O1 C19 C20 11.0(5) . . . . ?
O1 C19 C20 C21 -173.8(4) . . . . ?
N1 C19 C20 C21 6.3(4) . . . . ?
C19 C20 C21 C22 -12.2(5) . . . . ?
C20 C21 C22 N1 13.4(5) . . . . ?
O1 C19 N1 C22 -177.6(4) . . . . ?
C20 C19 N1 C22 2.3(5) . . . . ?
O1 C19 N1 C23 -5.9(6) . . . . ?
C20 C19 N1 C23 174.0(4) . . . . ?
C21 C22 N1 C19 -10.0(5) . . . . ?
C21 C22 N1 C23 178.1(4) . . . . ?
Mg1 O2 C24 N2 -178.3(2) . . . . ?
Mg1 O2 C24 C25 3.2(5) . . . . ?
O2 C24 C25 C26 -165.8(3) . . . . ?
N2 C24 C25 C26 15.6(4) . . . . ?
C24 C25 C26 C27 -25.6(4) . . . . ?
C25 C26 C27 N2 25.8(4) . . . . ?
O2 C24 N2 C28 -7.3(5) . . . . ?
C25 C24 N2 C28 171.4(3) . . . . ?
O2 C24 N2 C27 -177.3(3) . . . . ?
C25 C24 N2 C27 1.4(4) . . . . ?
C26 C27 N2 C24 -17.8(4) . . . . ?
C26 C27 N2 C28 171.9(3) . . . . ?
Mg1 O3 C29 N3 125.5(6) . . . . ?
Mg1 O3 C29 C30 -58.8(9) . . . . ?
O3 C29 C30 C31 -176.4(7) . . . . ?
N3 C29 C30 C31 -0.2(8) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C30 C31 C32 N3 -2.6(8) . . . . ?
O3 C29 N3 C33 -2.2(8) . . . . ?
C30 C29 N3 C33 -178.5(5) . . . . ?
O3 C29 N3 C32 174.8(6) . . . . ?
C30 C29 N3 C32 -1.6(6) . . . . ?
C31 C32 N3 C29 2.7(7) . . . . ?
C31 C32 N3 C33 179.7(6) . . . . ?
Mg1 O3' C29' N3' -116(4) . . . . ?
Mg1 O3' C29' C30' 54(6) . . . . ?
O3' C29' C30' C31' -176(4) . . . . ?
N3' C29' C30' C31' -4(3) . . . . ?
C29' C30' C31' C32' 4(4) . . . . ?
C30' C31' C32' N3' -2(4) . . . . ?
O3' C29' N3' C33' -11(4) . . . . ?
C30' C29' N3' C33' 177(3) . . . . ?
O3' C29' N3' C32' 176(3) . . . . ?
C30' C29' N3' C32' 4(3) . . . . ?
C31' C32' N3' C29' -1(4) . . . . ?
C31' C32' N3' C33' -174(3) . . . . ?
C37 O4 C34 C35 -13.8(14) . . . . ?
O4 C34 C35 C36 6.6(17) . . . . ?
C34 C35 C36 C37 3.9(19) . . . . ?
C35 C36 C37 O4 -12.8(16) . . . . ?
C34 O4 C37 C36 15.1(12) . . . . ?
C37' O4' C34' C35' 8(10) . . . . ?
O4' C34' C35' C36' -31(10) . . . . ?
C34' C35' C36' C37' 42(7) . . . . ?
C35' C36' C37' O4' -38(7) . . . . ?
C34' O4' C37' C36' 18(8) . . . . ?
C41 O5 C38 C39 9(7) . . . . ?
O5 C38 C39 C40 -28(4) . . . . ?
C38 C39 C40 C41 35(4) . . . . ?
C38 O5 C41 C40 13(7) . . . . ?
C39 C40 C41 O5 -30(6) . . . . ?
C41' O5' C38' C39' -5(4) . . . . ?
O5' C38' C39' C40' 29(3) . . . . ?
C38' C39' C40' C41' -42(3) . . . . ?
C38' O5' C41' C40' -21(4) . . . . ?
C39' C40' C41' O5' 39(4) . . . . ?
C45 O6 C42 C43 2(5) . . . . ?
O6 C42 C43 C44 26(5) . . . . ?
C42 C43 C44 C45 -42(5) . . . . ?
C42 O6 C45 C44 -29(5) . . . . ?
C43 C44 C45 O6 43(5) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048

