#------------------------------------------------------------------------------
#$Date: 2018-08-25 01:21:02 +0300 (Sat, 25 Aug 2018) $
#$Revision: 210119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549834.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_1549834
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
'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
_chemical_name_common            neisc29
_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     dual
_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                100.0619(15)
_cell_angle_beta                 99.2790(16)
_cell_angle_gamma                94.4973(16)
_cell_formula_units_Z            2
_cell_length_a                   12.3417(9)
_cell_length_b                   15.4069(11)
_cell_length_c                   21.5668(15)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.24
_cell_volume                     3960.9(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, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        28.283
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         19681
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12120
_reflns_number_total             19681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02915f2.cif
_cod_data_source_block           4
_cod_database_code               1549834
_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   0.529
_shelx_estimated_absorpt_t_max   0.844
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 0.07445(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
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'
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 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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 0.5(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) .
