#------------------------------------------------------------------------------
#$Date: 2018-08-25 01:21:02 +0300 (Sat, 25 Aug 2018) $
#$Revision: 210119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1549840
loop_
_publ_author_name
'Carpenter, Stephanie H.'
'Baker, Tessa M.'
'Munoz, Salvador'
'Brennessel, William W.'
'Neidig, Michael L.'
_publ_section_title
;
 Multinuclear Iron-Phenyl Species in Reactions of Simple Iron Salts and
 PhMgBr: Identification of Fe4(μ-Ph)6(THF)4 as a Key Reactive Species for
 Cross-Coupling
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC02915F
_journal_year                    2018
_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
_chemical_name_common            neism38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                96.604(3)
_cell_angle_beta                 108.178(3)
_cell_angle_gamma                113.494(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7545(19)
_cell_length_b                   12.8200(19)
_cell_length_c                   14.971(2)
_cell_measurement_reflns_used    4055
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      33.79
_cell_measurement_theta_min      2.63
_cell_volume                     2050.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67503
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        34.972
_diffrn_reflns_theta_max         35.013
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016a)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         17928
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+0.0260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11956
_reflns_number_total             17928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02915f2.cif
_cod_data_source_block           1c
_cod_database_code               1549840
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
