# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_x2198
_database_code_depnum_ccdc_archive 'CCDC 1990272'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H27 Br3 Fe3'
_chemical_formula_weight         866.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.562(5)
_cell_length_b                   10.663(5)
_cell_length_c                   21.857(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.762(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2921.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16249
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5339
_reflns_number_gt                4218
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0722P)²+18.4222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     379
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7032(5) 0.0754(6) 1.1451(3) 0.0203(13) Uani 1 1 d . . .
C2 C 0.6000(5) 0.0746(5) 1.1662(3) 0.0166(12) Uani 1 1 d . . .
H2 H 0.5447 0.1198 1.1443 0.020 Uiso 1 1 calc R . .
C3 C 0.5778(5) 0.0093(5) 1.2182(3) 0.0165(12) Uani 1 1 d . . .
C4 C 0.6602(5) -0.0541(5) 1.2518(3) 0.0163(12) Uani 1 1 d . . .
H4 H 0.6459 -0.0964 1.2886 0.020 Uiso 1 1 calc R . .
C5 C 0.7631(5) -0.0553(5) 1.2313(3) 0.0165(12) Uani 1 1 d . . .
C6 C 0.7830(5) 0.0093(5) 1.1783(3) 0.0175(13) Uani 1 1 d . . .
H6 H 0.8530 0.0084 1.1643 0.021 Uiso 1 1 calc R . .
C7 C 0.7260(5) 0.1444(6) 1.0890(3) 0.0229(13) Uani 1 1 d U . .
C8 C 0.6520(6) 0.2116(6) 1.0485(3) 0.0298(14) Uani 1 1 d U . .
H8 H 0.5775 0.2183 1.0529 0.036 Uiso 1 1 calc R . .
C9 C 0.7075(6) 0.2665(7) 1.0008(3) 0.0321(15) Uani 1 1 d U . .
H9 H 0.6767 0.3163 0.9682 0.039 Uiso 1 1 calc R . .
C10 C 0.8143(6) 0.2351(7) 1.0099(3) 0.0342(15) Uani 1 1 d U . .
H10 H 0.8696 0.2592 0.9847 0.041 Uiso 1 1 calc R . .
C11 C 0.8269(6) 0.1596(7) 1.0643(3) 0.0323(15) Uani 1 1 d U . .
H11 H 0.8923 0.1254 1.0811 0.039 Uiso 1 1 calc R . .
C12 C 0.7749(9) -0.0966(7) 0.9852(4) 0.056(2) Uani 1 1 d U . .
C13 C 0.6671(8) -0.1013(7) 0.9980(4) 0.0495(18) Uani 1 1 d U . .
H13 H 0.6379 -0.1461 1.0306 0.059 Uiso 1 1 calc R . .
C14 C 0.6089(9) -0.0257(8) 0.9527(4) 0.0532(19) Uani 1 1 d U . .
H14 H 0.5342 -0.0105 0.9499 0.064 Uiso 1 1 calc R . .
C15 C 0.6846(9) 0.0218(8) 0.9131(4) 0.053(2) Uani 1 1 d U . .
H15 H 0.6683 0.0745 0.8787 0.064 Uiso 1 1 calc R . .
C16 C 0.7857(10) -0.0204(8) 0.9321(4) 0.058(2) Uani 1 1 d U . .
H16 H 0.8501 -0.0021 0.9134 0.070 Uiso 1 1 calc R . .
C17 C 0.4667(5) -0.0040(5) 1.2369(3) 0.0166(12) Uani 1 1 d . . .
C18 C 0.3805(5) 0.0830(6) 1.2276(3) 0.0173(12) Uani 1 1 d . . .
H18 H 0.3841 0.1627 1.2084 0.021 Uiso 1 1 calc R . .
C19 C 0.2888(5) 0.0297(6) 1.2519(3) 0.0232(14) Uani 1 1 d . . .
H19 H 0.2204 0.0678 1.2516 0.028 Uiso 1 1 calc R . .
C20 C 0.3161(5) -0.0891(6) 1.2763(3) 0.0237(14) Uani 1 1 d . . .
H20 H 0.2696 -0.1447 1.2956 0.028 Uiso 1 1 calc R . .
C21 C 0.4260(5) -0.1113(5) 1.2671(3) 0.0193(13) Uani 1 1 d . . .
H21 H 0.4652 -0.1845 1.2789 0.023 Uiso 1 1 calc R . .
C22 C 0.4989(5) 0.0255(6) 1.3989(3) 0.0250(14) Uani 1 1 d . . .
C23 C 0.5302(6) 0.1371(6) 1.3682(3) 0.0268(15) Uani 1 1 d . . .
H23 H 0.5988 0.1561 1.3548 0.032 Uiso 1 1 calc R . .
C24 C 0.4369(6) 0.2137(6) 1.3620(3) 0.0311(16) Uani 1 1 d . . .
H24 H 0.4328 0.2941 1.3433 0.037 Uiso 1 1 calc R . .
C25 C 0.3520(6) 0.1511(6) 1.3879(3) 0.0271(15) Uani 1 1 d . . .
H25 H 0.2812 0.1816 1.3895 0.033 Uiso 1 1 calc R . .
C26 C 0.3909(5) 0.0343(6) 1.4112(3) 0.0246(14) Uani 1 1 d . . .
H26 H 0.3510 -0.0269 1.4315 0.029 Uiso 1 1 calc R . .
C27 C 0.8473(5) -0.1290(6) 1.2657(3) 0.0187(13) Uani 1 1 d . . .
C28 C 0.8349(5) -0.2058(6) 1.3175(3) 0.0229(14) Uani 1 1 d . . .
H28 H 0.7707 -0.2162 1.3376 0.028 Uiso 1 1 calc R . .
C29 C 0.9339(5) -0.2651(6) 1.3347(3) 0.0242(14) Uani 1 1 d . . .
H29 H 0.9470 -0.3224 1.3676 0.029 Uiso 1 1 calc R . .
C30 C 1.0092(5) -0.2234(6) 1.2940(3) 0.0234(14) Uani 1 1 d . . .
H30 H 1.0821 -0.2474 1.2950 0.028 Uiso 1 1 calc R . .
C31 C 0.9571(5) -0.1392(6) 1.2515(3) 0.0234(14) Uani 1 1 d . . .
H31 H 0.9893 -0.0969 1.2192 0.028 Uiso 1 1 calc R . .
C32 C 0.9190(5) 0.1032(6) 1.3635(3) 0.0232(14) Uani 1 1 d . . .
C33 C 0.9002(6) 0.0206(7) 1.4125(3) 0.0311(16) Uani 1 1 d . . .
H33 H 0.8347 0.0096 1.4312 0.037 Uiso 1 1 calc R . .
C34 C 0.9974(7) -0.0422(7) 1.4280(3) 0.0376(19) Uani 1 1 d . . .
H34 H 1.0090 -0.1033 1.4594 0.045 Uiso 1 1 calc R . .
C35 C 1.0747(6) 0.0017(7) 1.3887(4) 0.0381(19) Uani 1 1 d . . .
H35 H 1.1467 -0.0256 1.3893 0.046 Uiso 1 1 calc R . .
C36 C 1.0274(5) 0.0928(6) 1.3482(4) 0.0288(16) Uani 1 1 d . . .
H36 H 1.0610 0.1378 1.3173 0.035 Uiso 1 1 calc R . .
Fe1 Fe 0.72541(7) 0.07742(8) 1.00055(4) 0.0191(2) Uani 1 1 d . . .
Fe2 Fe 0.94903(7) -0.07560(8) 1.33904(4) 0.0165(2) Uani 1 1 d . . .
Fe3 Fe 0.40899(7) 0.04615(8) 1.31919(4) 0.0163(2) Uani 1 1 d . . .
Br1 Br 0.88579(13) -0.18465(13) 1.02952(8) 0.1174(7) Uani 1 1 d U . .
Br2 Br 0.81934(5) 0.21834(6) 1.32883(3) 0.0309(2) Uani 1 1 d . . .
Br3 Br 0.59439(5) -0.10543(7) 1.42264(3) 0.0324(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.391(9) . ?
C1 C2 1.404(8) . ?
C1 C7 1.474(9) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(9) . ?
C3 C17 1.486(8) . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(9) . ?
C5 C27 1.482(9) . ?
C6 H6 0.9500 . ?
C7 C11 1.419(9) . ?
C7 C8 1.432(10) . ?
C7 Fe1 2.060(7) . ?
C8 C9 1.419(10) . ?
C8 Fe1 2.030(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(11) . ?
C9 Fe1 2.029(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.435(10) . ?
C10 Fe1 2.021(7) . ?
C10 H10 0.9500 . ?
C11 Fe1 2.025(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(14) . ?
C12 C16 1.431(12) . ?
C12 Br1 1.893(11) . ?
C12 Fe1 1.992(8) . ?
C13 C14 1.439(14) . ?
C13 Fe1 2.041(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(12) . ?
C14 Fe1 2.060(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(15) . ?
C15 Fe1 2.035(8) . ?
C15 H15 0.9500 . ?
C16 Fe1 2.012(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(8) . ?
C17 C21 1.431(8) . ?
C17 Fe3 2.054(6) . ?
C18 C19 1.418(9) . ?
C18 Fe3 2.048(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(9) . ?
C19 Fe3 2.045(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.427(9) . ?
C20 Fe3 2.043(7) . ?
C20 H20 0.9500 . ?
C21 Fe3 2.047(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.405(9) . ?
C22 C23 1.433(9) . ?
C22 Br3 1.891(7) . ?
C22 Fe3 2.025(7) . ?
C23 C24 1.428(10) . ?
C23 Fe3 2.047(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(10) . ?
C24 Fe3 2.036(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(10) . ?
C25 Fe3 2.040(6) . ?
C25 H25 0.9500 . ?
C26 Fe3 2.043(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(9) . ?
C27 C31 1.438(9) . ?
C27 Fe2 2.063(6) . ?
C28 C29 1.424(9) . ?
C28 Fe2 2.029(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(9) . ?
C29 Fe2 2.031(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.421(9) . ?
C30 Fe2 2.030(6) . ?
C30 H30 0.9500 . ?
C31 Fe2 2.039(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.418(10) . ?
C32 C36 1.428(9) . ?
C32 Br2 1.877(7) . ?
C32 Fe2 2.023(6) . ?
C33 C34 1.416(11) . ?
C33 Fe2 2.033(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.418(12) . ?
C34 Fe2 2.031(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.418(11) . ?
C35 Fe2 2.030(7) . ?
C35 H35 0.9500 . ?
C36 Fe2 2.052(7) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.3(6) . . ?
C6 C1 C7 121.0(6) . . ?
C2 C1 C7 120.7(6) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 C17 121.4(6) . . ?
C4 C3 C17 119.0(5) . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 C27 121.7(5) . . ?
C4 C5 C27 119.2(6) . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C11 C7 C8 105.5(6) . . ?
C11 C7 C1 126.9(6) . . ?
C8 C7 C1 127.6(6) . . ?
C11 C7 Fe1 68.4(4) . . ?
C8 C7 Fe1 68.4(4) . . ?
C1 C7 Fe1 128.2(4) . . ?
C9 C8 C7 109.3(6) . . ?
C9 C8 Fe1 69.5(4) . . ?
C7 C8 Fe1 70.6(4) . . ?
C9 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
Fe1 C8 H8 126.1 . . ?
C10 C9 C8 108.1(6) . . ?
C10 C9 Fe1 69.7(4) . . ?
C8 C9 Fe1 69.6(4) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C11 108.0(6) . . ?
C9 C10 Fe1 70.3(4) . . ?
C11 C10 Fe1 69.4(4) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
Fe1 C10 H10 125.9 . . ?
C7 C11 C10 109.0(7) . . ?
C7 C11 Fe1 71.0(4) . . ?
C10 C11 Fe1 69.1(4) . . ?
C7 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
Fe1 C11 H11 126.0 . . ?
C13 C12 C16 109.1(10) . . ?
C13 C12 Br1 124.6(7) . . ?
C16 C12 Br1 126.2(8) . . ?
C13 C12 Fe1 71.5(5) . . ?
C16 C12 Fe1 69.8(5) . . ?
Br1 C12 Fe1 127.1(6) . . ?
C12 C13 C14 107.2(8) . . ?
C12 C13 Fe1 67.8(5) . . ?
C14 C13 Fe1 70.2(5) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
Fe1 C13 H13 127.2 . . ?
C15 C14 C13 106.8(9) . . ?
C15 C14 Fe1 68.7(5) . . ?
C13 C14 Fe1 68.8(5) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
Fe1 C14 H14 127.4 . . ?
C16 C15 C14 109.8(9) . . ?
C16 C15 Fe1 69.1(5) . . ?
C14 C15 Fe1 70.7(5) . . ?
C16 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
Fe1 C15 H15 126.7 . . ?
C15 C16 C12 107.0(9) . . ?
C15 C16 Fe1 70.8(5) . . ?
C12 C16 Fe1 68.3(5) . . ?
C15 C16 H16 126.5 . . ?
C12 C16 H16 126.5 . . ?
Fe1 C16 H16 125.9 . . ?
C18 C17 C21 107.1(5) . . ?
C18 C17 C3 127.9(5) . . ?
C21 C17 C3 125.0(5) . . ?
C18 C17 Fe3 69.4(3) . . ?
C21 C17 Fe3 69.3(4) . . ?
C3 C17 Fe3 127.4(4) . . ?
C19 C18 C17 108.2(5) . . ?
C19 C18 Fe3 69.6(4) . . ?
C17 C18 Fe3 69.8(3) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe3 C18 H18 126.3 . . ?
C20 C19 C18 108.6(5) . . ?
C20 C19 Fe3 69.7(4) . . ?
C18 C19 Fe3 69.8(4) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Fe3 C19 H19 126.3 . . ?
C19 C20 C21 108.0(6) . . ?
C19 C20 Fe3 69.9(4) . . ?
C21 C20 Fe3 69.7(4) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe3 C20 H20 125.9 . . ?
C20 C21 C17 108.1(5) . . ?
C20 C21 Fe3 69.4(4) . . ?
C17 C21 Fe3 69.8(3) . . ?
C20 C21 H21 125.9 . . ?
C17 C21 H21 125.9 . . ?
Fe3 C21 H21 126.4 . . ?
C26 C22 C23 109.4(6) . . ?
C26 C22 Br3 126.9(5) . . ?
C23 C22 Br3 123.6(5) . . ?
C26 C22 Fe3 70.5(4) . . ?
C23 C22 Fe3 70.2(4) . . ?
Br3 C22 Fe3 128.7(4) . . ?
C24 C23 C22 105.7(6) . . ?
C24 C23 Fe3 69.1(4) . . ?
C22 C23 Fe3 68.6(4) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 H23 127.1 . . ?
Fe3 C23 H23 126.7 . . ?
C25 C24 C23 109.2(6) . . ?
C25 C24 Fe3 69.9(4) . . ?
C23 C24 Fe3 70.0(4) . . ?
C25 C24 H24 125.4 . . ?
C23 C24 H24 125.4 . . ?
Fe3 C24 H24 126.3 . . ?
C24 C25 C26 108.0(6) . . ?
C24 C25 Fe3 69.6(4) . . ?
C26 C25 Fe3 69.8(4) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
Fe3 C25 H25 126.2 . . ?
C22 C26 C25 107.7(6) . . ?
C22 C26 Fe3 69.1(4) . . ?
C25 C26 Fe3 69.5(4) . . ?
C22 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
Fe3 C26 H26 126.8 . . ?
C28 C27 C31 106.7(6) . . ?
C28 C27 C5 126.9(5) . . ?
C31 C27 C5 126.4(6) . . ?
C28 C27 Fe2 68.5(4) . . ?
C31 C27 Fe2 68.6(4) . . ?
C5 C27 Fe2 129.3(4) . . ?
C27 C28 C29 109.1(6) . . ?
C27 C28 Fe2 71.1(4) . . ?
C29 C28 Fe2 69.5(4) . . ?
C27 C28 H28 125.4 . . ?
C29 C28 H28 125.4 . . ?
Fe2 C28 H28 125.5 . . ?
C30 C29 C28 107.7(6) . . ?
C30 C29 Fe2 69.6(4) . . ?
C28 C29 Fe2 69.4(4) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
Fe2 C29 H29 126.4 . . ?
C29 C30 C31 108.2(6) . . ?
C29 C30 Fe2 69.7(4) . . ?
C31 C30 Fe2 69.9(4) . . ?
C29 C30 H30 125.9 . . ?
C31 C30 H30 125.9 . . ?
Fe2 C30 H30 126.0 . . ?
C30 C31 C27 108.3(6) . . ?
C30 C31 Fe2 69.2(4) . . ?
C27 C31 Fe2 70.4(4) . . ?
C30 C31 H31 125.9 . . ?
C27 C31 H31 125.9 . . ?
Fe2 C31 H31 126.1 . . ?
C33 C32 C36 109.7(6) . . ?
C33 C32 Br2 124.8(5) . . ?
C36 C32 Br2 125.3(5) . . ?
C33 C32 Fe2 69.9(4) . . ?
C36 C32 Fe2 70.6(4) . . ?
Br2 C32 Fe2 129.9(4) . . ?
C34 C33 C32 106.9(7) . . ?
C34 C33 Fe2 69.5(4) . . ?
C32 C33 Fe2 69.1(4) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 H33 126.5 . . ?
Fe2 C33 H33 126.4 . . ?
C33 C34 C35 108.2(7) . . ?
C33 C34 Fe2 69.7(4) . . ?
C35 C34 Fe2 69.6(4) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Fe2 C34 H34 126.4 . . ?
C36 C35 C34 109.3(7) . . ?
C36 C35 Fe2 70.5(4) . . ?
C34 C35 Fe2 69.6(4) . . ?
C36 C35 H35 125.4 . . ?
C34 C35 H35 125.4 . . ?
Fe2 C35 H35 126.2 . . ?
C35 C36 C32 105.9(7) . . ?
C35 C36 Fe2 68.9(4) . . ?
C32 C36 Fe2 68.4(4) . . ?
C35 C36 H36 127.0 . . ?
C32 C36 H36 127.0 . . ?
Fe2 C36 H36 127.2 . . ?
C12 Fe1 C16 41.9(3) . . ?
C12 Fe1 C10 128.0(4) . . ?
C16 Fe1 C10 105.9(4) . . ?
C12 Fe1 C11 109.2(4) . . ?
C16 Fe1 C11 119.0(4) . . ?
C10 Fe1 C11 41.5(3) . . ?
C12 Fe1 C9 164.1(3) . . ?
C16 Fe1 C9 124.3(3) . . ?
C10 Fe1 C9 40.0(3) . . ?
C11 Fe1 C9 68.5(3) . . ?
C12 Fe1 C8 154.2(3) . . ?
C16 Fe1 C8 162.7(3) . . ?
C10 Fe1 C8 68.2(3) . . ?
C11 Fe1 C8 68.1(3) . . ?
C9 Fe1 C8 40.9(3) . . ?
C12 Fe1 C15 68.4(4) . . ?
C16 Fe1 C15 40.0(4) . . ?
C10 Fe1 C15 116.2(3) . . ?
C11 Fe1 C15 151.8(3) . . ?
C9 Fe1 C15 105.7(3) . . ?
C8 Fe1 C15 126.5(4) . . ?
C12 Fe1 C13 40.7(4) . . ?
C16 Fe1 C13 69.4(4) . . ?
C10 Fe1 C13 167.0(4) . . ?
C11 Fe1 C13 129.1(3) . . ?
C9 Fe1 C13 152.6(4) . . ?
C8 Fe1 C13 119.8(3) . . ?
C15 Fe1 C13 68.6(3) . . ?
C12 Fe1 C7 119.9(3) . . ?
C16 Fe1 C7 154.0(4) . . ?
C10 Fe1 C7 69.4(3) . . ?
C11 Fe1 C7 40.6(3) . . ?
C9 Fe1 C7 69.3(3) . . ?
C8 Fe1 C7 41.0(3) . . ?
C15 Fe1 C7 165.4(4) . . ?
C13 Fe1 C7 109.2(3) . . ?
C12 Fe1 C14 68.7(5) . . ?
C16 Fe1 C14 68.6(4) . . ?
C10 Fe1 C14 149.9(3) . . ?
C11 Fe1 C14 167.0(3) . . ?
C9 Fe1 C14 117.1(4) . . ?
C8 Fe1 C14 107.9(4) . . ?
C15 Fe1 C14 40.6(3) . . ?
C13 Fe1 C14 41.1(4) . . ?
C7 Fe1 C14 128.3(3) . . ?
C32 Fe2 C28 124.4(3) . . ?
C32 Fe2 C30 160.4(3) . . ?
C28 Fe2 C30 68.7(3) . . ?
C32 Fe2 C35 68.2(3) . . ?
C28 Fe2 C35 156.2(3) . . ?
C30 Fe2 C35 105.8(3) . . ?
C32 Fe2 C34 68.4(3) . . ?
C28 Fe2 C34 120.3(3) . . ?
C30 Fe2 C34 120.2(3) . . ?
C35 Fe2 C34 40.9(3) . . ?
C32 Fe2 C29 158.7(3) . . ?
C28 Fe2 C29 41.1(3) . . ?
C30 Fe2 C29 40.7(3) . . ?
C35 Fe2 C29 119.7(3) . . ?
C34 Fe2 C29 103.9(3) . . ?
C32 Fe2 C33 40.9(3) . . ?
C28 Fe2 C33 106.4(3) . . ?
C30 Fe2 C33 156.3(3) . . ?
C35 Fe2 C33 68.8(3) . . ?
C34 Fe2 C33 40.8(3) . . ?
C29 Fe2 C33 120.5(3) . . ?
C32 Fe2 C31 125.7(3) . . ?
C28 Fe2 C31 68.4(3) . . ?
C30 Fe2 C31 40.9(3) . . ?
C35 Fe2 C31 123.5(3) . . ?
C34 Fe2 C31 158.0(3) . . ?
C29 Fe2 C31 68.6(3) . . ?
C33 Fe2 C31 160.9(3) . . ?
C32 Fe2 C36 41.0(3) . . ?
C28 Fe2 C36 161.6(3) . . ?
C30 Fe2 C36 122.4(3) . . ?
C35 Fe2 C36 40.6(3) . . ?
C34 Fe2 C36 69.0(3) . . ?
C29 Fe2 C36 156.7(3) . . ?
C33 Fe2 C36 69.5(3) . . ?
C31 Fe2 C36 109.2(3) . . ?
C32 Fe2 C27 110.4(3) . . ?
C28 Fe2 C27 40.4(3) . . ?
C30 Fe2 C27 69.0(2) . . ?
C35 Fe2 C27 161.3(3) . . ?
C34 Fe2 C27 157.4(3) . . ?
C29 Fe2 C27 68.7(3) . . ?
C33 Fe2 C27 123.3(3) . . ?
C31 Fe2 C27 41.0(2) . . ?
C36 Fe2 C27 125.9(3) . . ?
C22 Fe3 C24 68.3(3) . . ?
C22 Fe3 C25 68.2(3) . . ?
C24 Fe3 C25 40.4(3) . . ?
C22 Fe3 C20 126.0(3) . . ?
C24 Fe3 C20 154.9(3) . . ?
C25 Fe3 C20 120.5(3) . . ?
C22 Fe3 C26 40.4(3) . . ?
C24 Fe3 C26 68.2(3) . . ?
C25 Fe3 C26 40.7(3) . . ?
C20 Fe3 C26 108.1(3) . . ?
C22 Fe3 C19 162.4(3) . . ?
C24 Fe3 C19 120.1(3) . . ?
C25 Fe3 C19 107.4(3) . . ?
C20 Fe3 C19 40.3(3) . . ?
C26 Fe3 C19 125.3(3) . . ?
C22 Fe3 C21 108.4(3) . . ?
C24 Fe3 C21 162.5(3) . . ?
C25 Fe3 C21 156.0(3) . . ?
C20 Fe3 C21 40.8(2) . . ?
C26 Fe3 C21 121.3(3) . . ?
C19 Fe3 C21 68.2(3) . . ?
C22 Fe3 C23 41.2(3) . . ?
C24 Fe3 C23 40.9(3) . . ?
C25 Fe3 C23 68.9(3) . . ?
C20 Fe3 C23 163.1(3) . . ?
C26 Fe3 C23 69.0(3) . . ?
C19 Fe3 C23 154.9(3) . . ?
C21 Fe3 C23 125.3(3) . . ?
C22 Fe3 C18 155.9(3) . . ?
C24 Fe3 C18 107.1(3) . . ?
C25 Fe3 C18 124.6(3) . . ?
C20 Fe3 C18 68.2(3) . . ?
C26 Fe3 C18 161.9(3) . . ?
C19 Fe3 C18 40.5(3) . . ?
C21 Fe3 C18 68.4(2) . . ?
C23 Fe3 C18 119.8(3) . . ?
C22 Fe3 C17 121.0(3) . . ?
C24 Fe3 C17 124.8(3) . . ?
C25 Fe3 C17 161.6(3) . . ?
C20 Fe3 C17 68.8(2) . . ?
C26 Fe3 C17 156.1(3) . . ?
C19 Fe3 C17 68.5(2) . . ?
C21 Fe3 C17 40.9(2) . . ?
C23 Fe3 C17 106.8(3) . . ?
C18 Fe3 C17 40.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.529
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.167
####################################################################### 
# 
# 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_PhFc3P3
_database_code_depnum_ccdc_archive 'CCDC 1990273'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Fe3 P3'
_chemical_formula_weight         1177.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1916(6)
_cell_length_b                   13.1108(6)
_cell_length_c                   18.3274(7)
_cell_angle_alpha                83.468(4)
_cell_angle_beta                 78.135(4)
_cell_angle_gamma                80.466(4)
_cell_volume                     2817.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    4268
_cell_measurement_theta_min      2.6580
_cell_measurement_theta_max      26.9900

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Thu Feb 11 17:37:53 2016' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            16017
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             10986
_reflns_number_gt                6797
_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       
; 
'Thu Feb 11 17:37:53 2016' 
;
_computing_cell_refinement       
; 
'Thu Feb 11 17:37:53 2016' 
;
_computing_data_reduction        
; 
'Thu Feb 11 17:37:53 2016' 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10986
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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
C104 C 1.3434(11) -0.2732(9) 0.5559(7) 0.045(3) Uiso 0.508(14) 1 d . . P . .
C112 C 1.3063(9) -0.2714(8) 0.5738(6) 0.025(2) Uiso 0.492(14) 1 d . . P . .
Fe1 Fe 0.96185(5) 0.50450(5) 0.20431(3) 0.02929(16) Uani 1 1 d . . . . .
Fe2 Fe 1.10995(5) -0.07286(5) 0.36739(3) 0.02542(15) Uani 1 1 d . . . . .
Fe3 Fe 1.49295(5) 0.18514(5) 0.14309(3) 0.02654(15) Uani 1 1 d . . . . .
P4 P 1.53463(9) -0.03390(9) 0.25381(6) 0.0297(3) Uani 1 1 d . . . . .
P5 P 1.19945(10) -0.30579(9) 0.45625(6) 0.0322(3) Uani 1 1 d . . . . .
P6 P 1.22945(9) 0.55271(9) 0.12167(6) 0.0339(3) Uani 1 1 d . . . . .
C1 C 1.3543(3) 0.1742(3) 0.09949(19) 0.0262(9) Uani 1 1 d . . . . .
C2 C 1.1575(3) 0.2654(3) 0.13515(19) 0.0238(9) Uani 1 1 d . . . . .
H2 H 1.1801 0.3228 0.1046 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0131(3) 0.1827(3) 0.21795(19) 0.0239(9) Uani 1 1 d . . . . .
H3 H 0.9381 0.1841 0.2425 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0923(3) 0.4864(3) 0.2603(2) 0.0297(10) Uani 1 1 d . . . . .
H4 H 1.1439 0.4220 0.2677 0.036 Uiso 1 1 calc R U . . .
C5 C 1.4062(3) 0.2620(3) 0.06390(19) 0.0296(10) Uani 1 1 d . . . . .
H5 H 1.3702 0.3347 0.0628 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1290(3) -0.0825(3) 0.4767(2) 0.0254(9) Uani 1 1 d . . . . .
H6 H 1.0689 -0.0893 0.5209 0.030 Uiso 1 1 calc R U . . .
C7 C 1.5386(3) 0.1063(3) 0.2375(2) 0.0282(10) Uani 1 1 d . . . . .
C8 C 1.2018(3) 0.0912(3) 0.18798(19) 0.0268(9) Uani 1 1 d . . . . .
H8 H 1.2541 0.0318 0.1931 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0451(3) 0.2706(3) 0.17325(19) 0.0228(9) Uani 1 1 d . . . . .
C10 C 1.4361(3) 0.0837(3) 0.08733(19) 0.0287(10) Uani 1 1 d . . . . .
H10 H 1.4246 0.0123 0.1054 0.034 Uiso 1 1 calc R U . . .
C11 C 1.5204(3) 0.2239(4) 0.0300(2) 0.0336(11) Uani 1 1 d . . . . .
H11 H 1.5767 0.2663 0.0020 0.040 Uiso 1 1 calc R U . . .
C12 C 1.4425(3) 0.1841(3) 0.2553(2) 0.0301(10) Uani 1 1 d . . . . .
H12 H 1.3678 0.1712 0.2833 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9631(3) 0.3644(3) 0.1641(2) 0.0262(9) Uani 1 1 d . . . . .
C14 C 1.1600(3) 0.0119(3) 0.43914(19) 0.0266(9) Uani 1 1 d . . . . .
H14 H 1.1247 0.0817 0.4527 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0531(3) 0.0011(3) 0.27384(19) 0.0259(9) Uani 1 1 d . . . . .
C16 C 0.9732(3) 0.4455(3) 0.1051(2) 0.0308(10) Uani 1 1 d . . . . .
H16 H 1.0365 0.4476 0.0625 0.037 Uiso 1 1 calc R U . . .
C17 C 1.6650(3) -0.0847(3) 0.1899(2) 0.0288(10) Uani 1 1 d . . . . .
C18 C 1.2001(3) -0.1667(3) 0.4386(2) 0.0294(10) Uani 1 1 d . . . . .
C19 C 1.2363(3) 0.1771(3) 0.14166(19) 0.0245(9) Uani 1 1 d . . . . .
C20 C 1.6278(3) 0.1585(3) 0.1962(2) 0.0307(10) Uani 1 1 d . . . . .
H20 H 1.7042 0.1253 0.1753 0.037 Uiso 1 1 calc R U . . .
C21 C 1.4719(3) 0.2823(3) 0.2258(2) 0.0331(10) Uani 1 1 d . . . . .
H21 H 1.4219 0.3489 0.2298 0.040 Uiso 1 1 calc R U . . .
C22 C 1.1089(3) 0.5638(3) 0.1992(2) 0.0288(10) Uani 1 1 d . . . . .
C23 C 1.1992(3) 0.6771(3) 0.0665(2) 0.0291(10) Uani 1 1 d . . . . .
C24 C 1.5380(3) 0.1158(3) 0.0447(2) 0.0337(10) Uani 1 1 d . . . . .
H24 H 1.6090 0.0699 0.0288 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9615(3) -0.0001(3) 0.33606(19) 0.0289(10) Uani 1 1 d . . . . .
H25 H 0.9139 0.0613 0.3573 0.035 Uiso 1 1 calc R U . . .
C26 C 1.0898(3) 0.0931(3) 0.22682(19) 0.0239(9) Uani 1 1 d . . . . .
C27 C 0.9521(4) -0.1044(4) 0.3632(2) 0.0354(11) Uani 1 1 d . . . . .
H27 H 0.8963 -0.1277 0.4058 0.042 Uiso 1 1 calc R U . . .
C28 C 1.7734(3) -0.0789(3) 0.2010(2) 0.0333(10) Uani 1 1 d . . . . .
H28 H 1.7823 -0.0514 0.2437 0.040 Uiso 1 1 calc R U . . .
C29 C 1.5879(3) 0.2668(4) 0.1892(2) 0.0351(11) Uani 1 1 d . . . . .
H29 H 1.6317 0.3209 0.1629 0.042 Uiso 1 1 calc R U . . .
C30 C 1.1694(3) 0.6762(4) -0.0024(2) 0.0371(11) Uani 1 1 d . . . . .
H30 H 1.1655 0.6135 -0.0202 0.045 Uiso 1 1 calc R U . . .
C31 C 1.2490(3) -0.0112(3) 0.3782(2) 0.0294(10) Uani 1 1 d . . . . .
H31 H 1.2865 0.0395 0.3425 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9395(4) 0.6148(3) 0.2776(2) 0.0354(11) Uani 1 1 d . . . . .
H32 H 0.8670 0.6548 0.2990 0.043 Uiso 1 1 calc R U . . .
C33 C 1.3420(3) 0.5828(3) 0.1648(2) 0.0335(10) Uani 1 1 d . . . . .
C34 C 0.8759(4) 0.5224(3) 0.1182(2) 0.0368(11) Uani 1 1 d . . . . .
H34 H 0.8600 0.5863 0.0864 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0187(3) -0.2745(3) 0.5828(2) 0.0324(10) Uani 1 1 d . . . . .
H35 H 1.0693 -0.2496 0.6056 0.039 Uiso 1 1 calc R U . . .
C36 C 1.2048(3) 0.7728(3) 0.0915(2) 0.0356(11) Uani 1 1 d . . . . .
H36 H 1.2263 0.7746 0.1371 0.043 Uiso 1 1 calc R U . . .
C37 C 1.5800(3) -0.0666(3) 0.3442(2) 0.0309(10) Uani 1 1 d . . . . .
C38 C 0.9888(4) 0.5190(3) 0.3084(2) 0.0332(10) Uani 1 1 d . . . . .
H38 H 0.9563 0.4809 0.3547 0.040 Uiso 1 1 calc R U . . .
C39 C 1.2747(3) -0.1205(3) 0.3774(2) 0.0323(10) Uani 1 1 d . . . . .
H39 H 1.3332 -0.1583 0.3410 0.039 Uiso 1 1 calc R U . . .
C40 C 1.1787(3) 0.8644(3) 0.0495(2) 0.0353(11) Uani 1 1 d . . . . .
H40 H 1.1813 0.9274 0.0674 0.042 Uiso 1 1 calc R U . . .
C41 C 1.0124(4) 0.6430(3) 0.2111(2) 0.0342(10) Uani 1 1 d . . . . .
H41 H 0.9989 0.7060 0.1780 0.041 Uiso 1 1 calc R U . . .
C42 C 1.0560(3) -0.3112(3) 0.5121(2) 0.0308(10) Uani 1 1 d . . . . .
C43 C 1.6543(4) -0.1298(3) 0.1268(2) 0.0350(10) Uani 1 1 d . . . . .
H43 H 1.5826 -0.1364 0.1193 0.042 Uiso 1 1 calc R U . . .
C44 C 1.0374(4) -0.1689(4) 0.3180(2) 0.0387(11) Uani 1 1 d . . . . .
H44 H 1.0508 -0.2449 0.3235 0.046 Uiso 1 1 calc R U . . .
C45 C 1.2874(3) -0.3409(3) 0.5287(2) 0.0340(10) Uani 1 1 d . . . . .
C46 C 1.6093(4) 0.0031(4) 0.3849(2) 0.0394(11) Uani 1 1 d . . . . .
H46 H 1.6105 0.0715 0.3651 0.047 Uiso 1 1 calc R U . . .
C47 C 1.1006(4) -0.1048(3) 0.2636(2) 0.0344(10) Uani 1 1 d . . . . .
H47 H 1.1649 -0.1289 0.2248 0.041 Uiso 1 1 calc R U . . .
C48 C 1.4495(4) 0.5796(4) 0.1205(2) 0.0420(12) Uani 1 1 d . . . . .
H48 H 1.4625 0.5565 0.0729 0.050 Uiso 1 1 calc R U . . .
C49 C 1.7491(4) -0.1649(4) 0.0752(2) 0.0408(12) Uani 1 1 d . . . . .
H49 H 1.7410 -0.1945 0.0332 0.049 Uiso 1 1 calc R U . . .
C50 C 0.9809(4) -0.3524(4) 0.4809(2) 0.0402(12) Uani 1 1 d . . . . .
H50 H 1.0048 -0.3795 0.4346 0.048 Uiso 1 1 calc R U . . .
C51 C 1.5788(4) -0.1675(4) 0.3759(2) 0.0517(14) Uani 1 1 d . . . . .
H51 H 1.5582 -0.2160 0.3499 0.062 Uiso 1 1 calc R U . . .
C52 C 1.1455(4) 0.7690(4) -0.0447(2) 0.0451(13) Uani 1 1 d . . . . .
H52 H 1.1267 0.7680 -0.0913 0.054 Uiso 1 1 calc R U . . .
C53 C 1.6075(4) -0.1982(4) 0.4452(3) 0.0595(15) Uani 1 1 d . . . . .
H53 H 1.6067 -0.2666 0.4654 0.071 Uiso 1 1 calc R U . . .
C54 C 1.5210(4) 0.6405(4) 0.2168(3) 0.0491(13) Uani 1 1 d . . . . .
H54 H 1.5801 0.6612 0.2337 0.059 Uiso 1 1 calc R U . . .
C55 C 1.3271(3) 0.6120(3) 0.2372(2) 0.0380(11) Uani 1 1 d . . . . .
H55 H 1.2566 0.6127 0.2686 0.046 Uiso 1 1 calc R U . . .
C56 C 0.8582(3) 0.3936(3) 0.2140(2) 0.0345(10) Uani 1 1 d . . . . .
H56 H 0.8280 0.3540 0.2604 0.041 Uiso 1 1 calc R U . . .
C58 C 1.6372(4) -0.1265(4) 0.4839(2) 0.0453(13) Uani 1 1 d . . . . .
H58 H 1.6576 -0.1465 0.5302 0.054 Uiso 1 1 calc R U . . .
C59 C 0.9076(4) -0.2746(3) 0.6195(2) 0.0374(11) Uani 1 1 d . . . . .
H59 H 0.8834 -0.2478 0.6659 0.045 Uiso 1 1 calc R U . . .
C61 C 1.8679(3) -0.1137(3) 0.1490(2) 0.0388(11) Uani 1 1 d . . . . .
H61 H 1.9399 -0.1085 0.1566 0.047 Uiso 1 1 calc R U . . .
C62 C 1.6370(4) -0.0260(4) 0.4546(2) 0.0435(12) Uani 1 1 d . . . . .
H62 H 1.6553 0.0228 0.4814 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8066(4) 0.4891(4) 0.1851(2) 0.0438(12) Uani 1 1 d . . . . .
H63 H 0.7343 0.5275 0.2085 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8328(4) -0.3141(4) 0.5874(2) 0.0438(12) Uani 1 1 d . . . . .
H64 H 0.7580 -0.3143 0.6119 0.053 Uiso 1 1 calc R U . . .
C65 C 0.8698(4) -0.3534(4) 0.5184(3) 0.0491(13) Uani 1 1 d . . . . .
H65 H 0.8198 -0.3810 0.4968 0.059 Uiso 1 1 calc R U . . .
C66 C 1.8559(4) -0.1561(4) 0.0860(2) 0.0429(12) Uani 1 1 d . . . . .
H66 H 1.9195 -0.1786 0.0509 0.051 Uiso 1 1 calc R U . . .
C67 C 1.1492(3) 0.8629(4) -0.0183(2) 0.0420(12) Uani 1 1 d . . . . .
H67 H 1.1317 0.9247 -0.0467 0.050 Uiso 1 1 calc R U . . .
C68 C 1.4249(4) -0.4101(4) 0.6352(3) 0.0566(14) Uiso 1 1 d . . . . .
C69 C 1.4160(4) 0.6402(4) 0.2631(3) 0.0444(12) Uani 1 1 d . . . . .
H69 H 1.4051 0.6590 0.3118 0.053 Uiso 1 1 calc R U . . .
C73 C 1.5372(4) 0.6100(4) 0.1453(3) 0.0516(14) Uani 1 1 d . . . . .
H73 H 1.6076 0.6099 0.1138 0.062 Uiso 1 1 calc R U . . .
C101 C 1.4120(10) -0.3097(9) 0.6090(6) 0.044(3) Uiso 0.508(14) 1 d . . P . .
C102 C 1.2976(9) -0.4454(8) 0.5612(6) 0.042(3) Uiso 0.508(14) 1 d . . P . .
C103 C 1.3651(9) -0.4793(7) 0.6155(6) 0.039(3) Uiso 0.508(14) 1 d . . P . .
C111 C 1.4171(11) -0.4790(9) 0.5793(8) 0.060(4) Uiso 0.492(14) 1 d . . P . .
C114 C 1.3424(10) -0.4446(9) 0.5271(7) 0.046(3) Uiso 0.492(14) 1 d . . P . .
C115 C 1.3747(10) -0.3028(8) 0.6288(6) 0.032(3) Uiso 0.492(14) 1 d . . P . .


_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
C104 C112 0.500(14) . ?
C104 C45 1.395(12) . ?
C104 C101 1.405(14) . ?
C104 C115 1.458(14) . ?
C112 C45 1.373(10) . ?
C112 C115 1.422(12) . ?
C112 C101 1.545(13) . ?
Fe1 C16 2.027(4) . ?
Fe1 C4 2.032(4) . ?
Fe1 C32 2.032(4) . ?
Fe1 C38 2.035(4) . ?
Fe1 C41 2.036(4) . ?
Fe1 C34 2.040(4) . ?
Fe1 C63 2.041(4) . ?
Fe1 C22 2.050(4) . ?
Fe1 C56 2.050(4) . ?
Fe1 C13 2.052(4) . ?
Fe2 C47 2.024(4) . ?
Fe2 C44 2.036(4) . ?
Fe2 C39 2.041(4) . ?
Fe2 C31 2.048(4) . ?
Fe2 C18 2.050(4) . ?
Fe2 C6 2.052(4) . ?
Fe2 C27 2.053(4) . ?
Fe2 C14 2.056(4) . ?
Fe2 C25 2.061(4) . ?
Fe2 C15 2.061(4) . ?
Fe3 C12 2.021(4) . ?
Fe3 C21 2.039(4) . ?
Fe3 C20 2.040(4) . ?
Fe3 C7 2.042(3) . ?
Fe3 C24 2.043(4) . ?
Fe3 C1 2.044(4) . ?
Fe3 C5 2.046(3) . ?
Fe3 C11 2.049(4) . ?
Fe3 C10 2.049(4) . ?
Fe3 C29 2.054(4) . ?
P4 C7 1.836(4) . ?
P4 C37 1.836(4) . ?
P4 C17 1.845(4) . ?
P5 C18 1.816(4) . ?
P5 C42 1.844(4) . ?
P5 C45 1.846(4) . ?
P6 C22 1.821(4) . ?
P6 C33 1.833(4) . ?
P6 C23 1.843(4) . ?
C1 C10 1.424(5) . ?
C1 C5 1.433(5) . ?
C1 C19 1.484(5) . ?
C2 C19 1.388(5) . ?
C2 C9 1.399(5) . ?
C3 C26 1.391(5) . ?
C3 C9 1.398(5) . ?
C4 C38 1.415(5) . ?
C4 C22 1.428(5) . ?
C5 C11 1.435(5) . ?
C6 C14 1.416(5) . ?
C6 C18 1.438(5) . ?
C7 C20 1.420(5) . ?
C7 C12 1.428(5) . ?
C8 C19 1.400(5) . ?
C8 C26 1.402(5) . ?
C9 C13 1.468(5) . ?
C10 C24 1.425(5) . ?
C11 C24 1.401(6) . ?
C12 C21 1.413(6) . ?
C13 C16 1.428(5) . ?
C13 C56 1.434(5) . ?
C14 C31 1.409(5) . ?
C15 C25 1.423(5) . ?
C15 C47 1.430(5) . ?
C15 C26 1.478(5) . ?
C16 C34 1.422(5) . ?
C17 C28 1.393(5) . ?
C17 C43 1.396(5) . ?
C18 C39 1.435(5) . ?
C20 C29 1.423(6) . ?
C21 C29 1.427(5) . ?
C22 C41 1.432(5) . ?
C23 C30 1.386(5) . ?
C23 C36 1.400(6) . ?
C25 C27 1.415(6) . ?
C27 C44 1.413(6) . ?
C28 C61 1.385(5) . ?
C30 C52 1.389(6) . ?
C31 C39 1.416(6) . ?
C32 C41 1.404(5) . ?
C32 C38 1.408(6) . ?
C33 C48 1.390(5) . ?
C33 C55 1.391(5) . ?
C34 C63 1.409(6) . ?
C35 C59 1.384(5) . ?
C35 C42 1.394(5) . ?
C36 C40 1.378(5) . ?
C37 C46 1.375(6) . ?
C37 C51 1.384(6) . ?
C40 C67 1.367(5) . ?
C42 C50 1.381(5) . ?
C43 C49 1.385(5) . ?
C44 C47 1.415(5) . ?
C45 C114 1.413(12) . ?
C45 C102 1.426(11) . ?
C46 C62 1.384(5) . ?
C48 C73 1.374(6) . ?
C49 C66 1.381(6) . ?
C50 C65 1.389(6) . ?
C51 C53 1.386(5) . ?
C52 C67 1.384(6) . ?
C53 C58 1.374(6) . ?
C54 C73 1.381(6) . ?
C54 C69 1.382(6) . ?
C55 C69 1.386(5) . ?
C56 C63 1.404(6) . ?
C58 C62 1.365(6) . ?
C59 C64 1.376(6) . ?
C61 C66 1.381(6) . ?
C64 C65 1.380(6) . ?
C68 C101 1.344(12) . ?
C68 C103 1.374(10) . ?
C68 C115 1.440(12) . ?
C68 C111 1.468(13) . ?
C101 C115 0.522(13) . ?
C102 C114 0.741(11) . ?
C102 C103 1.407(11) . ?
C102 C111 1.542(13) . ?
C103 C111 0.817(12) . ?
C103 C114 1.698(12) . ?
C111 C114 1.440(13) . ?

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
C112 C104 C45 77(2) . . ?
C112 C104 C101 97(2) . . ?
C45 C104 C101 120.5(10) . . ?
C112 C104 C115 75.9(19) . . ?
C45 C104 C115 117.4(9) . . ?
C101 C104 C115 20.9(6) . . ?
C104 C112 C45 82(2) . . ?
C104 C112 C115 84(2) . . ?
C45 C112 C115 121.4(8) . . ?
C104 C112 C101 64.6(19) . . ?
C45 C112 C101 112.7(8) . . ?
C115 C112 C101 19.7(5) . . ?
C16 Fe1 C4 123.59(16) . . ?
C16 Fe1 C32 157.65(17) . . ?
C4 Fe1 C32 68.59(17) . . ?
C16 Fe1 C38 160.34(17) . . ?
C4 Fe1 C38 40.71(15) . . ?
C32 Fe1 C38 40.51(16) . . ?
C16 Fe1 C41 122.19(16) . . ?
C4 Fe1 C41 68.59(16) . . ?
C32 Fe1 C41 40.39(15) . . ?
C38 Fe1 C41 68.02(16) . . ?
C16 Fe1 C34 40.93(15) . . ?
C4 Fe1 C34 160.46(17) . . ?
C32 Fe1 C34 121.79(17) . . ?
C38 Fe1 C34 157.39(17) . . ?
C41 Fe1 C34 107.63(17) . . ?
C16 Fe1 C63 68.08(17) . . ?
C4 Fe1 C63 157.50(17) . . ?
C32 Fe1 C63 108.06(17) . . ?
C38 Fe1 C63 122.32(17) . . ?
C41 Fe1 C63 124.20(18) . . ?
C34 Fe1 C63 40.40(16) . . ?
C16 Fe1 C22 107.09(16) . . ?
C4 Fe1 C22 40.96(14) . . ?
C32 Fe1 C22 68.79(16) . . ?
C38 Fe1 C22 68.63(15) . . ?
C41 Fe1 C22 41.04(15) . . ?
C34 Fe1 C22 123.64(17) . . ?
C63 Fe1 C22 160.49(17) . . ?
C16 Fe1 C56 68.56(16) . . ?
C4 Fe1 C56 121.86(16) . . ?
C32 Fe1 C56 123.64(17) . . ?
C38 Fe1 C56 107.68(16) . . ?
C41 Fe1 C56 159.89(17) . . ?
C34 Fe1 C56 68.34(17) . . ?
C63 Fe1 C56 40.13(16) . . ?
C22 Fe1 C56 157.65(16) . . ?
C16 Fe1 C13 40.99(15) . . ?
C4 Fe1 C13 106.92(16) . . ?
C32 Fe1 C13 160.04(16) . . ?
C38 Fe1 C13 123.57(16) . . ?
C41 Fe1 C13 157.91(16) . . ?
C34 Fe1 C13 68.97(16) . . ?
C63 Fe1 C13 68.21(17) . . ?
C22 Fe1 C13 121.41(16) . . ?
C56 Fe1 C13 40.93(15) . . ?
C47 Fe2 C44 40.78(15) . . ?
C47 Fe2 C39 105.54(17) . . ?
C44 Fe2 C39 116.46(18) . . ?
C47 Fe2 C31 117.19(17) . . ?
C44 Fe2 C31 150.56(18) . . ?
C39 Fe2 C31 40.53(16) . . ?
C47 Fe2 C18 125.40(17) . . ?
C44 Fe2 C18 106.09(17) . . ?
C39 Fe2 C18 41.08(15) . . ?
C31 Fe2 C18 68.75(15) . . ?
C47 Fe2 C6 164.76(17) . . ?
C44 Fe2 C6 128.03(16) . . ?
C39 Fe2 C6 68.44(15) . . ?
C31 Fe2 C6 67.99(15) . . ?
C18 Fe2 C6 41.03(15) . . ?
C47 Fe2 C27 68.41(17) . . ?
C44 Fe2 C27 40.44(16) . . ?
C39 Fe2 C27 151.06(18) . . ?
C31 Fe2 C27 167.71(18) . . ?
C18 Fe2 C27 118.00(16) . . ?
C6 Fe2 C27 109.65(15) . . ?
C47 Fe2 C14 152.02(17) . . ?
C44 Fe2 C14 166.92(16) . . ?
C39 Fe2 C14 67.96(16) . . ?
C31 Fe2 C14 40.16(14) . . ?
C18 Fe2 C14 68.57(16) . . ?
C6 Fe2 C14 40.33(14) . . ?
C27 Fe2 C14 130.39(17) . . ?
C47 Fe2 C25 68.19(16) . . ?
C44 Fe2 C25 67.82(17) . . ?
C39 Fe2 C25 165.72(16) . . ?
C31 Fe2 C25 129.63(16) . . ?
C18 Fe2 C25 152.98(15) . . ?
C6 Fe2 C25 120.81(15) . . ?
C27 Fe2 C25 40.24(15) . . ?
C14 Fe2 C25 111.15(16) . . ?
C47 Fe2 C15 40.99(15) . . ?
C44 Fe2 C15 68.54(16) . . ?
C39 Fe2 C15 126.63(16) . . ?
C31 Fe2 C15 108.14(15) . . ?
C18 Fe2 C15 164.15(16) . . ?
C6 Fe2 C15 153.66(16) . . ?
C27 Fe2 C15 68.27(15) . . ?
C14 Fe2 C15 119.78(16) . . ?
C25 Fe2 C15 40.41(14) . . ?
C12 Fe3 C21 40.72(15) . . ?
C12 Fe3 C20 68.43(15) . . ?
C21 Fe3 C20 68.68(16) . . ?
C12 Fe3 C7 41.16(15) . . ?
C21 Fe3 C7 69.20(16) . . ?
C20 Fe3 C7 40.71(14) . . ?
C12 Fe3 C24 153.32(18) . . ?
C21 Fe3 C24 165.14(17) . . ?
C20 Fe3 C24 108.77(16) . . ?
C7 Fe3 C24 119.10(17) . . ?
C12 Fe3 C1 107.32(15) . . ?
C21 Fe3 C1 117.68(16) . . ?
C20 Fe3 C1 165.67(17) . . ?
C7 Fe3 C1 127.23(16) . . ?
C24 Fe3 C1 68.49(15) . . ?
C12 Fe3 C5 126.75(16) . . ?
C21 Fe3 C5 106.71(17) . . ?
C20 Fe3 C5 152.43(16) . . ?
C7 Fe3 C5 165.25(15) . . ?
C24 Fe3 C5 68.37(16) . . ?
C1 Fe3 C5 41.01(15) . . ?
C12 Fe3 C11 165.16(17) . . ?
C21 Fe3 C11 127.27(18) . . ?
C20 Fe3 C11 118.91(16) . . ?
C7 Fe3 C11 152.48(16) . . ?
C24 Fe3 C11 40.03(16) . . ?
C1 Fe3 C11 68.70(15) . . ?
C5 Fe3 C11 41.02(14) . . ?
C12 Fe3 C10 118.77(16) . . ?
C21 Fe3 C10 152.17(15) . . ?
C20 Fe3 C10 128.15(16) . . ?
C7 Fe3 C10 107.92(16) . . ?
C24 Fe3 C10 40.74(15) . . ?
C1 Fe3 C10 40.73(15) . . ?
C5 Fe3 C10 68.69(16) . . ?
C11 Fe3 C10 68.22(16) . . ?
C12 Fe3 C29 68.37(16) . . ?
C21 Fe3 C29 40.81(15) . . ?
C20 Fe3 C29 40.66(16) . . ?
C7 Fe3 C29 68.77(16) . . ?
C24 Fe3 C29 127.87(16) . . ?
C1 Fe3 C29 152.02(17) . . ?
C5 Fe3 C29 118.02(17) . . ?
C11 Fe3 C29 108.02(17) . . ?
C10 Fe3 C29 165.96(16) . . ?
C7 P4 C37 102.84(18) . . ?
C7 P4 C17 101.09(18) . . ?
C37 P4 C17 100.37(17) . . ?
C18 P5 C42 101.51(19) . . ?
C18 P5 C45 102.31(18) . . ?
C42 P5 C45 101.50(18) . . ?
C22 P6 C33 101.44(18) . . ?
C22 P6 C23 100.62(18) . . ?
C33 P6 C23 99.50(18) . . ?
C10 C1 C5 107.9(3) . . ?
C10 C1 C19 126.1(4) . . ?
C5 C1 C19 126.0(4) . . ?
C10 C1 Fe3 69.8(2) . . ?
C5 C1 Fe3 69.6(2) . . ?
C19 C1 Fe3 126.1(2) . . ?
C19 C2 C9 121.9(4) . . ?
C26 C3 C9 122.1(3) . . ?
C38 C4 C22 108.2(4) . . ?
C38 C4 Fe1 69.8(2) . . ?
C22 C4 Fe1 70.2(2) . . ?
C1 C5 C11 107.3(4) . . ?
C1 C5 Fe3 69.4(2) . . ?
C11 C5 Fe3 69.6(2) . . ?
C14 C6 C18 108.3(3) . . ?
C14 C6 Fe2 70.0(2) . . ?
C18 C6 Fe2 69.4(2) . . ?
C20 C7 C12 106.6(4) . . ?
C20 C7 P4 128.4(3) . . ?
C12 C7 P4 124.4(3) . . ?
C20 C7 Fe3 69.6(2) . . ?
C12 C7 Fe3 68.6(2) . . ?
P4 C7 Fe3 119.6(2) . . ?
C19 C8 C26 121.1(4) . . ?
C3 C9 C2 117.9(3) . . ?
C3 C9 C13 121.5(3) . . ?
C2 C9 C13 120.6(3) . . ?
C1 C10 C24 107.7(4) . . ?
C1 C10 Fe3 69.4(2) . . ?
C24 C10 Fe3 69.4(2) . . ?
C24 C11 C5 108.3(4) . . ?
C24 C11 Fe3 69.8(2) . . ?
C5 C11 Fe3 69.4(2) . . ?
C21 C12 C7 109.3(4) . . ?
C21 C12 Fe3 70.3(2) . . ?
C7 C12 Fe3 70.2(2) . . ?
C16 C13 C56 106.7(3) . . ?
C16 C13 C9 127.0(3) . . ?
C56 C13 C9 126.3(4) . . ?
C16 C13 Fe1 68.5(2) . . ?
C56 C13 Fe1 69.5(2) . . ?
C9 C13 Fe1 125.7(3) . . ?
C31 C14 C6 108.5(4) . . ?
C31 C14 Fe2 69.6(2) . . ?
C6 C14 Fe2 69.7(2) . . ?
C25 C15 C47 106.7(4) . . ?
C25 C15 C26 127.0(4) . . ?
C47 C15 C26 126.3(3) . . ?
C25 C15 Fe2 69.8(2) . . ?
C47 C15 Fe2 68.1(2) . . ?
C26 C15 Fe2 128.7(3) . . ?
C34 C16 C13 108.7(4) . . ?
C34 C16 Fe1 70.0(2) . . ?
C13 C16 Fe1 70.5(2) . . ?
C28 C17 C43 118.5(4) . . ?
C28 C17 P4 123.2(3) . . ?
C43 C17 P4 118.3(3) . . ?
C39 C18 C6 106.5(4) . . ?
C39 C18 P5 123.3(3) . . ?
C6 C18 P5 130.1(3) . . ?
C39 C18 Fe2 69.1(2) . . ?
C6 C18 Fe2 69.6(2) . . ?
P5 C18 Fe2 124.0(2) . . ?
C2 C19 C8 118.7(3) . . ?
C2 C19 C1 120.2(3) . . ?
C8 C19 C1 121.0(4) . . ?
C7 C20 C29 108.9(4) . . ?
C7 C20 Fe3 69.7(2) . . ?
C29 C20 Fe3 70.2(2) . . ?
C12 C21 C29 107.5(4) . . ?
C12 C21 Fe3 69.0(2) . . ?
C29 C21 Fe3 70.2(2) . . ?
C4 C22 C41 106.5(3) . . ?
C4 C22 P6 123.6(3) . . ?
C41 C22 P6 129.8(3) . . ?
C4 C22 Fe1 68.8(2) . . ?
C41 C22 Fe1 69.0(2) . . ?
P6 C22 Fe1 124.7(2) . . ?
C30 C23 C36 118.5(4) . . ?
C30 C23 P6 118.8(3) . . ?
C36 C23 P6 122.6(3) . . ?
C11 C24 C10 108.8(4) . . ?
C11 C24 Fe3 70.2(2) . . ?
C10 C24 Fe3 69.8(2) . . ?
C27 C25 C15 108.8(4) . . ?
C27 C25 Fe2 69.6(2) . . ?
C15 C25 Fe2 69.8(2) . . ?
C3 C26 C8 118.3(4) . . ?
C3 C26 C15 120.8(3) . . ?
C8 C26 C15 120.8(4) . . ?
C44 C27 C25 107.8(4) . . ?
C44 C27 Fe2 69.1(2) . . ?
C25 C27 Fe2 70.2(2) . . ?
C61 C28 C17 120.5(4) . . ?
C20 C29 C21 107.7(4) . . ?
C20 C29 Fe3 69.1(2) . . ?
C21 C29 Fe3 69.0(2) . . ?
C23 C30 C52 119.9(4) . . ?
C14 C31 C39 108.3(4) . . ?
C14 C31 Fe2 70.2(2) . . ?
C39 C31 Fe2 69.5(2) . . ?
C41 C32 C38 108.1(4) . . ?
C41 C32 Fe1 69.9(2) . . ?
C38 C32 Fe1 69.9(2) . . ?
C48 C33 C55 117.8(4) . . ?
C48 C33 P6 117.1(3) . . ?
C55 C33 P6 125.1(3) . . ?
C63 C34 C16 107.1(4) . . ?
C63 C34 Fe1 69.9(2) . . ?
C16 C34 Fe1 69.0(2) . . ?
C59 C35 C42 120.9(4) . . ?
C40 C36 C23 120.9(4) . . ?
C46 C37 C51 117.3(4) . . ?
C46 C37 P4 124.8(3) . . ?
C51 C37 P4 117.8(3) . . ?
C32 C38 C4 108.4(4) . . ?
C32 C38 Fe1 69.6(2) . . ?
C4 C38 Fe1 69.5(2) . . ?
C31 C39 C18 108.5(4) . . ?
C31 C39 Fe2 70.0(2) . . ?
C18 C39 Fe2 69.8(2) . . ?
C67 C40 C36 120.2(4) . . ?
C32 C41 C22 108.8(4) . . ?
C32 C41 Fe1 69.7(2) . . ?
C22 C41 Fe1 70.0(2) . . ?
C50 C42 C35 118.5(4) . . ?
C50 C42 P5 117.5(3) . . ?
C35 C42 P5 124.0(3) . . ?
C49 C43 C17 120.7(4) . . ?
C27 C44 C47 108.3(4) . . ?
C27 C44 Fe2 70.4(2) . . ?
C47 C44 Fe2 69.1(2) . . ?
C112 C45 C104 20.8(6) . . ?
C112 C45 C114 123.8(6) . . ?
C104 C45 C114 115.1(7) . . ?
C112 C45 C102 113.4(6) . . ?
C104 C45 C102 116.6(6) . . ?
C114 C45 C102 30.3(5) . . ?
C112 C45 P5 123.7(5) . . ?
C104 C45 P5 125.5(5) . . ?
C114 C45 P5 112.2(5) . . ?
C102 C45 P5 117.9(4) . . ?
C37 C46 C62 121.6(4) . . ?
C44 C47 C15 108.4(4) . . ?
C44 C47 Fe2 70.1(2) . . ?
C15 C47 Fe2 70.9(2) . . ?
C73 C48 C33 121.6(4) . . ?
C66 C49 C43 120.1(4) . . ?
C42 C50 C65 120.2(4) . . ?
C37 C51 C53 121.7(5) . . ?
C67 C52 C30 120.7(4) . . ?
C58 C53 C51 119.2(5) . . ?
C73 C54 C69 119.4(4) . . ?
C69 C55 C33 120.8(4) . . ?
C63 C56 C13 108.0(4) . . ?
C63 C56 Fe1 69.6(3) . . ?
C13 C56 Fe1 69.6(2) . . ?
C62 C58 C53 120.3(4) . . ?
C64 C59 C35 120.2(4) . . ?
C66 C61 C28 120.3(4) . . ?
C58 C62 C46 119.8(5) . . ?
C56 C63 C34 109.5(4) . . ?
C56 C63 Fe1 70.3(2) . . ?
C34 C63 Fe1 69.7(2) . . ?
C59 C64 C65 119.3(4) . . ?
C64 C65 C50 120.8(4) . . ?
C49 C66 C61 119.9(4) . . ?
C40 C67 C52 119.7(4) . . ?
C101 C68 C103 121.4(7) . . ?
C101 C68 C115 21.3(6) . . ?
C103 C68 C115 115.4(6) . . ?
C101 C68 C111 112.1(7) . . ?
C103 C68 C111 33.2(5) . . ?
C115 C68 C111 119.6(7) . . ?
C54 C69 C55 120.2(4) . . ?
C48 C73 C54 120.1(4) . . ?
C115 C101 C68 90(2) . . ?
C115 C101 C104 85.3(19) . . ?
C68 C101 C104 121.1(10) . . ?
C115 C101 C112 66.7(18) . . ?
C68 C101 C112 115.8(9) . . ?
C104 C101 C112 18.8(6) . . ?
C114 C102 C103 99.8(13) . . ?
C114 C102 C45 73.9(13) . . ?
C103 C102 C45 121.5(8) . . ?
C114 C102 C111 68.1(11) . . ?
C103 C102 C111 31.7(5) . . ?
C45 C102 C111 109.9(8) . . ?
C111 C103 C68 79.7(12) . . ?
C111 C103 C102 83.3(11) . . ?
C68 C103 C102 118.5(8) . . ?
C111 C103 C114 57.8(10) . . ?
C68 C103 C114 109.4(7) . . ?
C102 C103 C114 25.5(5) . . ?
C103 C111 C114 93.5(12) . . ?
C103 C111 C68 67.1(12) . . ?
C114 C111 C68 119.7(10) . . ?
C103 C111 C102 64.9(10) . . ?
C114 C111 C102 28.5(5) . . ?
C68 C111 C102 105.1(9) . . ?
C102 C114 C45 75.8(14) . . ?
C102 C114 C111 83.4(12) . . ?
C45 C114 C111 116.8(9) . . ?
C102 C114 C103 54.7(10) . . ?
C45 C114 C103 104.8(8) . . ?
C111 C114 C103 28.7(5) . . ?
C101 C115 C112 94(2) . . ?
C101 C115 C68 69(2) . . ?
C112 C115 C68 117.7(8) . . ?
C101 C115 C104 73.8(19) . . ?
C112 C115 C104 20.0(6) . . ?
C68 C115 C104 111.4(9) . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_P21c-temp
_database_code_depnum_ccdc_archive 'CCDC 1990274'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Br3 F3 Fe3'
_chemical_formula_weight         920.83

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'
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'
Br Br -0.2901 2.4595 '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                   14.0078(4)
_cell_length_b                   19.3202(5)
_cell_length_c                   12.2848(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.926(4)
_cell_angle_gamma                90
_cell_volume                     2990.08(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    5464
_cell_measurement_theta_min      2.6370
_cell_measurement_theta_max      29.8040

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    5.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            15838
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         30.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7453
_reflns_number_gt                5847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+1.4015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7453
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C4 C 0.1744(2) 0.60478(15) 0.7278(3) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.1110(2) 0.55821(15) 0.3013(3) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.14506(19) 0.57603(15) 0.5165(3) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.11068(19) 0.46286(15) 0.4412(3) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.1559(2) 0.55578(15) 0.6298(3) 0.0147(6) Uani 1 1 d . . . . .
C9 C 0.12244(19) 0.53217(15) 0.4192(3) 0.0146(6) Uani 1 1 d . . . . .
C10 C 0.1359(2) 0.30630(15) 0.5050(3) 0.0195(6) Uani 1 1 d . . . . .
H10 H 0.1626 0.3123 0.4440 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1135(2) 0.36056(15) 0.5688(3) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.1295(2) 0.62758(17) 0.1586(3) 0.0220(7) Uani 1 1 d . . . . .
H12 H 0.1534 0.6642 0.1210 0.026 Uiso 1 1 calc R U . . .
C13 C 0.12276(19) 0.43564(15) 0.5510(3) 0.0154(6) Uani 1 1 d . . . . .
C14 C 0.3637(2) 0.34670(16) 0.7877(3) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.0418(2) 0.53265(16) 0.1837(3) 0.0184(6) Uani 1 1 d . . . . .
H15 H -0.0056 0.4926 0.1662 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0778(2) 0.32885(16) 0.6503(3) 0.0206(7) Uani 1 1 d . . . . .
H16 H 0.0572 0.3531 0.7068 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1659(2) 0.61669(15) 0.2848(3) 0.0169(6) Uani 1 1 d . . . . .
H17 H 0.2191 0.6447 0.3495 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1328(2) 0.67391(16) 0.7154(3) 0.0202(7) Uani 1 1 d . . . . .
H18 H 0.0906 0.6978 0.6388 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3117(2) 0.46335(16) 0.3095(3) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.3783(2) 0.76523(19) 0.8222(4) 0.0380(10) Uani 1 1 d . . . . .
H20 H 0.3548 0.8121 0.8295 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2372(2) 0.46590(18) 0.1033(3) 0.0255(7) Uani 1 1 d . . . . .
H21 H 0.1937 0.4549 0.0178 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2364(2) 0.42988(16) 0.2042(3) 0.0206(7) Uani 1 1 d . . . . .
H22 H 0.1935 0.3892 0.2013 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2248(3) 0.65073(17) 0.9182(3) 0.0328(8) Uani 1 1 d . . . . .
H23 H 0.2568 0.6557 1.0064 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3575(2) 0.51956(17) 0.2769(3) 0.0215(7) Uani 1 1 d . . . . .
H24 H 0.4114 0.5514 0.3321 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1441(2) 0.48462(15) 0.6415(3) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.3561(2) 0.23010(18) 0.7580(4) 0.0321(9) Uani 1 1 d . . . . .
H26 H 0.3613 0.1841 0.7274 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3123(2) 0.52042(18) 0.1488(3) 0.0256(7) Uani 1 1 d . . . . .
H27 H 0.3286 0.5541 0.0996 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3579(2) 0.73122(17) 0.7132(4) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.3189 0.7499 0.6313 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4053(2) 0.66478(16) 0.7445(3) 0.0227(7) Uani 1 1 d . . . . .
C31 C 0.3180(2) 0.24453(19) 0.8441(3) 0.0325(9) Uani 1 1 d . . . . .
H31 H 0.2927 0.2101 0.8841 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0769(2) 0.25566(16) 0.6332(3) 0.0235(7) Uani 1 1 d . . . . .
H32 H 0.0559 0.2208 0.6766 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2319(3) 0.59152(17) 0.8539(3) 0.0256(7) Uani 1 1 d . . . . .
H36 H 0.2699 0.5487 0.8902 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1131(2) 0.24211(16) 0.5448(3) 0.0237(7) Uani 1 1 d . . . . .
H37 H 0.1212 0.1962 0.5158 0.028 Uiso 1 1 calc R U . . .
C38 C 0.1631(2) 0.70143(17) 0.8331(3) 0.0254(7) Uani 1 1 d . . . . .
H38 H 0.1454 0.7476 0.8521 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0534(2) 0.57587(16) 0.0967(3) 0.0206(7) Uani 1 1 d . . . . .
H39 H 0.0158 0.5705 0.0086 0.025 Uiso 1 1 calc R U . . .
C43 C 0.4541(2) 0.6569(2) 0.8709(3) 0.0346(9) Uani 1 1 d . . . . .
H43 H 0.4932 0.6164 0.9167 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3840(2) 0.29373(17) 0.7211(3) 0.0250(7) Uani 1 1 d . . . . .
H45 H 0.4126 0.2996 0.6617 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4367(2) 0.7204(2) 0.9195(4) 0.0443(11) Uani 1 1 d . . . . .
H51 H 0.4613 0.7310 1.0055 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3218(2) 0.31723(18) 0.8633(3) 0.0260(8) Uani 1 1 d . . . . .
H53 H 0.3011 0.3420 0.9193 0.031 Uiso 1 1 calc R U . . .
F1 F 0.15206(13) 0.46199(9) 0.74907(15) 0.0198(4) Uani 1 1 d . . . . .
F2 F 0.15603(12) 0.64443(8) 0.50107(15) 0.0170(4) Uani 1 1 d . . . . .
F3 F 0.08573(13) 0.41879(9) 0.34718(15) 0.0200(4) Uani 1 1 d . . . . .
Fe4 Fe 0.19595(3) 0.53103(2) 0.20718(4) 0.01562(10) Uani 1 1 d . . . . .
Fe5 Fe 0.22680(3) 0.29424(2) 0.68662(4) 0.01762(10) Uani 1 1 d . . . . .
Fe6 Fe 0.29507(3) 0.67591(2) 0.80933(4) 0.01801(10) Uani 1 1 d . . . . .
Br1 Br 0.35312(2) 0.43532(2) 0.47104(3) 0.02049(8) Uani 1 1 d . . . . .
Br2 Br 0.40097(2) 0.44016(2) 0.78619(3) 0.02667(9) Uani 1 1 d . . . . .
Br3 Br 0.41316(2) 0.60031(2) 0.63398(3) 0.02558(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 C36 1.422(4) . ?
C4 C18 1.438(4) . ?
C4 C8 1.464(4) . ?
C4 Fe6 2.066(3) . ?
C5 C17 1.430(4) . ?
C5 C15 1.431(4) . ?
C5 C9 1.475(4) . ?
C5 Fe4 2.057(3) . ?
C6 F2 1.353(3) . ?
C6 C9 1.384(4) . ?
C6 C8 1.389(4) . ?
C7 F3 1.352(3) . ?
C7 C13 1.387(4) . ?
C7 C9 1.390(4) . ?
C8 C25 1.400(4) . ?
C10 C37 1.419(4) . ?
C10 C11 1.424(4) . ?
C10 Fe5 2.043(3) . ?
C11 C16 1.436(4) . ?
C11 C13 1.481(4) . ?
C11 Fe5 2.061(3) . ?
C12 C39 1.415(4) . ?
C12 C17 1.421(4) . ?
C12 Fe4 2.053(3) . ?
C13 C25 1.389(4) . ?
C14 C45 1.415(5) . ?
C14 C53 1.418(4) . ?
C14 Br2 1.882(3) . ?
C14 Fe5 2.041(3) . ?
C15 C39 1.421(4) . ?
C15 Fe4 2.050(3) . ?
C16 C32 1.429(4) . ?
C16 Fe5 2.046(3) . ?
C17 Fe4 2.044(3) . ?
C18 C38 1.420(5) . ?
C18 Fe6 2.051(3) . ?
C19 C24 1.406(4) . ?
C19 C22 1.418(4) . ?
C19 Br1 1.887(3) . ?
C19 Fe4 2.034(3) . ?
C20 C29 1.404(5) . ?
C20 C51 1.411(6) . ?
C20 Fe6 2.050(3) . ?
C21 C27 1.419(5) . ?
C21 C22 1.426(5) . ?
C21 Fe4 2.047(3) . ?
C22 Fe4 2.040(3) . ?
C23 C38 1.418(5) . ?
C23 C36 1.418(5) . ?
C23 Fe6 2.036(4) . ?
C24 C27 1.417(4) . ?
C24 Fe4 2.051(3) . ?
C25 F1 1.350(3) . ?
C26 C31 1.405(5) . ?
C26 C45 1.423(5) . ?
C26 Fe5 2.048(3) . ?
C27 Fe4 2.058(3) . ?
C29 C30 1.419(4) . ?
C29 Fe6 2.054(3) . ?
C30 C43 1.406(5) . ?
C30 Br3 1.881(3) . ?
C30 Fe6 2.035(3) . ?
C31 C53 1.421(5) . ?
C31 Fe5 2.034(3) . ?
C32 C37 1.411(5) . ?
C32 Fe5 2.047(3) . ?
C36 Fe6 2.041(3) . ?
C37 Fe5 2.040(3) . ?
C38 Fe6 2.054(3) . ?
C39 Fe4 2.051(3) . ?
C43 C51 1.431(5) . ?
C43 Fe6 2.048(3) . ?
C45 Fe5 2.052(3) . ?
C51 Fe6 2.039(3) . ?
C53 Fe5 2.038(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 C4 C18 107.1(3) . . ?
C36 C4 C8 126.3(3) . . ?
C18 C4 C8 126.5(3) . . ?
C36 C4 Fe6 68.77(17) . . ?
C18 C4 Fe6 68.98(16) . . ?
C8 C4 Fe6 129.9(2) . . ?
C17 C5 C15 107.4(3) . . ?
C17 C5 C9 125.0(3) . . ?
C15 C5 C9 127.5(3) . . ?
C17 C5 Fe4 69.10(16) . . ?
C15 C5 Fe4 69.36(16) . . ?
C9 C5 Fe4 128.60(19) . . ?
F2 C6 C9 118.3(3) . . ?
F2 C6 C8 116.5(3) . . ?
C9 C6 C8 125.2(3) . . ?
F3 C7 C13 117.9(3) . . ?
F3 C7 C9 116.7(3) . . ?
C13 C7 C9 125.4(3) . . ?
C6 C8 C25 114.4(3) . . ?
C6 C8 C4 123.0(3) . . ?
C25 C8 C4 122.5(3) . . ?
C6 C9 C7 115.1(3) . . ?
C6 C9 C5 121.7(3) . . ?
C7 C9 C5 123.3(3) . . ?
C37 C10 C11 108.5(3) . . ?
C37 C10 Fe5 69.55(18) . . ?
C11 C10 Fe5 70.38(17) . . ?
C10 C11 C16 107.3(3) . . ?
C10 C11 C13 125.8(3) . . ?
C16 C11 C13 126.9(3) . . ?
C10 C11 Fe5 69.01(16) . . ?
C16 C11 Fe5 68.99(16) . . ?
C13 C11 Fe5 128.49(18) . . ?
C39 C12 C17 108.0(3) . . ?
C39 C12 Fe4 69.76(17) . . ?
C17 C12 Fe4 69.35(17) . . ?
C7 C13 C25 114.3(3) . . ?
C7 C13 C11 122.3(3) . . ?
C25 C13 C11 123.4(3) . . ?
C45 C14 C53 109.5(3) . . ?
C45 C14 Br2 124.2(2) . . ?
C53 C14 Br2 126.0(3) . . ?
C45 C14 Fe5 70.23(17) . . ?
C53 C14 Fe5 69.55(17) . . ?
Br2 C14 Fe5 131.42(15) . . ?
C39 C15 C5 107.9(3) . . ?
C39 C15 Fe4 69.77(16) . . ?
C5 C15 Fe4 69.87(15) . . ?
C32 C16 C11 107.7(3) . . ?
C32 C16 Fe5 69.58(16) . . ?
C11 C16 Fe5 70.07(16) . . ?
C12 C17 C5 108.2(3) . . ?
C12 C17 Fe4 70.07(18) . . ?
C5 C17 Fe4 70.09(16) . . ?
C38 C18 C4 108.2(3) . . ?
C38 C18 Fe6 69.87(17) . . ?
C4 C18 Fe6 70.13(15) . . ?
C24 C19 C22 110.0(3) . . ?
C24 C19 Br1 123.5(2) . . ?
C22 C19 Br1 126.3(2) . . ?
C24 C19 Fe4 70.54(17) . . ?
C22 C19 Fe4 69.85(16) . . ?
Br1 C19 Fe4 129.04(16) . . ?
C29 C20 C51 108.7(3) . . ?
C29 C20 Fe6 70.15(19) . . ?
C51 C20 Fe6 69.4(2) . . ?
C27 C21 C22 107.8(3) . . ?
C27 C21 Fe4 70.20(19) . . ?
C22 C21 Fe4 69.29(18) . . ?
C19 C22 C21 106.6(3) . . ?
C19 C22 Fe4 69.40(17) . . ?
C21 C22 Fe4 69.87(18) . . ?
C38 C23 C36 108.4(3) . . ?
C38 C23 Fe6 70.40(19) . . ?
C36 C23 Fe6 69.83(19) . . ?
C19 C24 C27 106.7(3) . . ?
C19 C24 Fe4 69.21(15) . . ?
C27 C24 Fe4 70.11(17) . . ?
F1 C25 C13 117.4(3) . . ?
F1 C25 C8 117.1(3) . . ?
C13 C25 C8 125.5(3) . . ?
C31 C26 C45 108.4(3) . . ?
C31 C26 Fe5 69.32(18) . . ?
C45 C26 Fe5 69.86(17) . . ?
C24 C27 C21 108.8(3) . . ?
C24 C27 Fe4 69.56(17) . . ?
C21 C27 Fe4 69.36(18) . . ?
C20 C29 C30 106.8(3) . . ?
C20 C29 Fe6 69.8(2) . . ?
C30 C29 Fe6 69.0(2) . . ?
C43 C30 C29 109.9(3) . . ?
C43 C30 Br3 124.9(2) . . ?
C29 C30 Br3 124.9(3) . . ?
C43 C30 Fe6 70.35(19) . . ?
C29 C30 Fe6 70.38(19) . . ?
Br3 C30 Fe6 130.26(15) . . ?
C26 C31 C53 108.8(3) . . ?
C26 C31 Fe5 70.4(2) . . ?
C53 C31 Fe5 69.72(19) . . ?
C37 C32 C16 108.3(3) . . ?
C37 C32 Fe5 69.54(16) . . ?
C16 C32 Fe5 69.56(16) . . ?
C23 C36 C4 108.5(3) . . ?
C23 C36 Fe6 69.46(19) . . ?
C4 C36 Fe6 70.71(18) . . ?
C32 C37 C10 108.3(3) . . ?
C32 C37 Fe5 70.07(18) . . ?
C10 C37 Fe5 69.76(17) . . ?
C23 C38 C18 107.8(3) . . ?
C23 C38 Fe6 69.03(19) . . ?
C18 C38 Fe6 69.64(17) . . ?
C12 C39 C15 108.5(3) . . ?
C12 C39 Fe4 69.91(16) . . ?
C15 C39 Fe4 69.69(16) . . ?
C30 C43 C51 106.2(3) . . ?
C30 C43 Fe6 69.38(17) . . ?
C51 C43 Fe6 69.18(17) . . ?
C14 C45 C26 106.7(3) . . ?
C14 C45 Fe5 69.33(16) . . ?
C26 C45 Fe5 69.53(16) . . ?
C20 C51 C43 108.3(3) . . ?
C20 C51 Fe6 70.20(18) . . ?
C43 C51 Fe6 69.84(18) . . ?
C14 C53 C31 106.5(3) . . ?
C14 C53 Fe5 69.77(19) . . ?
C31 C53 Fe5 69.4(2) . . ?
C19 Fe4 C22 40.75(12) . . ?
C19 Fe4 C17 120.23(12) . . ?
C22 Fe4 C17 154.14(13) . . ?
C19 Fe4 C21 67.91(12) . . ?
C22 Fe4 C21 40.83(13) . . ?
C17 Fe4 C21 163.85(13) . . ?
C19 Fe4 C15 127.09(12) . . ?
C22 Fe4 C15 107.22(12) . . ?
C17 Fe4 C15 68.54(11) . . ?
C21 Fe4 C15 119.26(12) . . ?
C19 Fe4 C24 40.25(12) . . ?
C22 Fe4 C24 68.87(12) . . ?
C17 Fe4 C24 107.90(12) . . ?
C21 Fe4 C24 68.48(13) . . ?
C15 Fe4 C24 164.21(12) . . ?
C19 Fe4 C39 164.28(13) . . ?
C22 Fe4 C39 126.18(12) . . ?
C17 Fe4 C39 68.13(12) . . ?
C21 Fe4 C39 107.77(13) . . ?
C15 Fe4 C39 40.54(12) . . ?
C24 Fe4 C39 153.95(13) . . ?
C19 Fe4 C12 154.33(12) . . ?
C22 Fe4 C12 163.61(13) . . ?
C17 Fe4 C12 40.58(12) . . ?
C21 Fe4 C12 126.35(13) . . ?
C15 Fe4 C12 68.25(12) . . ?
C24 Fe4 C12 119.77(13) . . ?
C39 Fe4 C12 40.34(12) . . ?
C19 Fe4 C5 108.52(12) . . ?
C22 Fe4 C5 119.23(13) . . ?
C17 Fe4 C5 40.82(11) . . ?
C21 Fe4 C5 153.85(13) . . ?
C15 Fe4 C5 40.77(11) . . ?
C24 Fe4 C5 126.63(12) . . ?
C39 Fe4 C5 68.25(12) . . ?
C12 Fe4 C5 68.38(12) . . ?
C19 Fe4 C27 67.20(13) . . ?
C22 Fe4 C27 68.26(14) . . ?
C17 Fe4 C27 126.83(13) . . ?
C21 Fe4 C27 40.44(13) . . ?
C15 Fe4 C27 153.95(13) . . ?
C24 Fe4 C27 40.33(12) . . ?
C39 Fe4 C27 120.07(13) . . ?
C12 Fe4 C27 108.45(13) . . ?
C5 Fe4 C27 164.21(13) . . ?
C31 Fe5 C53 40.87(14) . . ?
C31 Fe5 C37 120.71(14) . . ?
C53 Fe5 C37 156.90(13) . . ?
C31 Fe5 C14 67.88(13) . . ?
C53 Fe5 C14 40.68(13) . . ?
C37 Fe5 C14 160.04(14) . . ?
C31 Fe5 C10 157.76(14) . . ?
C53 Fe5 C10 160.68(13) . . ?
C37 Fe5 C10 40.69(12) . . ?
C14 Fe5 C10 125.40(13) . . ?
C31 Fe5 C16 121.23(14) . . ?
C53 Fe5 C16 106.84(14) . . ?
C37 Fe5 C16 68.54(13) . . ?
C14 Fe5 C16 124.61(13) . . ?
C10 Fe5 C16 68.58(13) . . ?
C31 Fe5 C32 105.22(13) . . ?
C53 Fe5 C32 121.40(14) . . ?
C37 Fe5 C32 40.38(13) . . ?
C14 Fe5 C32 159.26(14) . . ?
C10 Fe5 C32 68.23(13) . . ?
C16 Fe5 C32 40.86(12) . . ?
C31 Fe5 C26 40.27(15) . . ?
C53 Fe5 C26 68.46(15) . . ?
C37 Fe5 C26 106.31(14) . . ?
C14 Fe5 C26 67.69(13) . . ?
C10 Fe5 C26 123.30(15) . . ?
C16 Fe5 C26 156.58(13) . . ?
C32 Fe5 C26 120.52(13) . . ?
C31 Fe5 C45 68.32(14) . . ?
C53 Fe5 C45 68.88(14) . . ?
C37 Fe5 C45 122.69(14) . . ?
C14 Fe5 C45 40.44(13) . . ?
C10 Fe5 C45 109.04(14) . . ?
C16 Fe5 C45 161.16(12) . . ?
C32 Fe5 C45 157.22(13) . . ?
C26 Fe5 C45 40.61(13) . . ?
C31 Fe5 C11 158.79(15) . . ?
C53 Fe5 C11 123.78(13) . . ?
C37 Fe5 C11 68.48(12) . . ?
C14 Fe5 C11 110.41(12) . . ?
C10 Fe5 C11 40.61(12) . . ?
C16 Fe5 C11 40.94(12) . . ?
C32 Fe5 C11 68.55(12) . . ?
C26 Fe5 C11 160.41(15) . . ?
C45 Fe5 C11 125.11(13) . . ?
C30 Fe6 C23 154.08(14) . . ?
C30 Fe6 C51 67.65(14) . . ?
C23 Fe6 C51 105.93(16) . . ?
C30 Fe6 C36 120.84(13) . . ?
C23 Fe6 C36 40.71(13) . . ?
C51 Fe6 C36 124.67(16) . . ?
C30 Fe6 C43 40.27(13) . . ?
C23 Fe6 C43 118.31(16) . . ?
C51 Fe6 C43 40.99(14) . . ?
C36 Fe6 C43 106.64(15) . . ?
C30 Fe6 C20 67.40(14) . . ?
C23 Fe6 C20 124.93(15) . . ?
C51 Fe6 C20 40.38(17) . . ?
C36 Fe6 C20 161.93(15) . . ?
C43 Fe6 C20 68.44(15) . . ?
C30 Fe6 C18 128.43(13) . . ?
C23 Fe6 C18 68.30(14) . . ?
C51 Fe6 C18 153.98(14) . . ?
C36 Fe6 C18 68.43(13) . . ?
C43 Fe6 C18 164.41(13) . . ?
C20 Fe6 C18 120.82(13) . . ?
C30 Fe6 C29 40.61(12) . . ?
C23 Fe6 C29 162.48(14) . . ?
C51 Fe6 C29 67.98(16) . . ?
C36 Fe6 C29 156.18(14) . . ?
C43 Fe6 C29 68.65(14) . . ?
C20 Fe6 C29 40.02(15) . . ?
C18 Fe6 C29 109.51(13) . . ?
C30 Fe6 C38 164.86(14) . . ?
C23 Fe6 C38 40.56(14) . . ?
C51 Fe6 C38 118.66(14) . . ?
C36 Fe6 C38 68.35(13) . . ?
C43 Fe6 C38 153.08(15) . . ?
C20 Fe6 C38 107.70(13) . . ?
C18 Fe6 C38 40.49(13) . . ?
C29 Fe6 C38 126.53(13) . . ?
C30 Fe6 C4 109.90(12) . . ?
C23 Fe6 C4 68.35(13) . . ?
C51 Fe6 C4 162.65(15) . . ?
C36 Fe6 C4 40.52(12) . . ?
C43 Fe6 C4 125.95(13) . . ?
C20 Fe6 C4 156.16(14) . . ?
C18 Fe6 C4 40.89(11) . . ?
C29 Fe6 C4 122.20(13) . . ?
C38 Fe6 C4 68.39(12) . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_Mes(FcBr)3
_database_code_depnum_ccdc_archive 'CCDC 1990282'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Br3 Fe3'
_chemical_formula_weight         908.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   15.6190(5)
_cell_length_b                   14.0809(5)
_cell_length_c                   14.7566(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.420(3)
_cell_angle_gamma                90
_cell_volume                     3210.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5298
_cell_measurement_theta_min      2.7860
_cell_measurement_theta_max      32.0770

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    5.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Tue May 10 15:36:30 2016' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            16679
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7967
_reflns_number_gt                6163
_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       
; 
'Tue May 10 15:36:30 2016' 
;
_computing_cell_refinement       
; 
'Tue May 10 15:36:30 2016' 
;
_computing_data_reduction        
; 
'Tue May 10 15:36:30 2016' 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+8.3700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7967
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002

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
Br1 Br 0.21297(3) 0.47059(3) 0.08876(3) 0.03602(12) Uani 1 1 d . . . . .
Br2 Br 0.97670(3) 0.07755(3) 0.09031(3) 0.02992(11) Uani 1 1 d . . . . .
Br3 Br 0.72433(3) 1.07879(3) 0.00898(3) 0.03756(12) Uani 1 1 d . . . . .
Fe1 Fe 0.41405(3) 0.57517(4) 0.15188(4) 0.01513(11) Uani 1 1 d . . . . .
Fe2 Fe 0.91162(3) 0.29979(4) 0.15945(3) 0.01321(11) Uani 1 1 d . . . . .
Fe3 Fe 0.76462(3) 0.83453(4) 0.04015(4) 0.01593(12) Uani 1 1 d . . . . .
C1 C 0.6280(2) 0.5473(3) 0.2034(2) 0.0137(7) Uani 1 1 d . . . . .
C2 C 0.6801(2) 0.4656(3) 0.2192(2) 0.0141(7) Uani 1 1 d . . . . .
C3 C 0.7668(2) 0.4677(2) 0.1994(2) 0.0129(7) Uani 1 1 d . . . . .
C4 C 0.8031(2) 0.5529(3) 0.1745(2) 0.0133(7) Uani 1 1 d . . . . .
C5 C 0.7517(2) 0.6354(3) 0.1605(2) 0.0134(7) Uani 1 1 d . . . . .
C6 C 0.5370(2) 0.5418(3) 0.2238(2) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.6504(3) 0.3793(3) 0.2669(3) 0.0216(8) Uani 1 1 d . . . . .
C8 C 0.8995(2) 0.5562(3) 0.1696(3) 0.0179(7) Uani 1 1 d . . . . .
C9 C 0.6086(2) 0.7200(3) 0.1627(3) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.6637(2) 0.6323(2) 0.1746(2) 0.0135(7) Uani 1 1 d . . . . .
C11 C 0.4922(2) 0.6084(3) 0.2741(3) 0.0242(9) Uani 1 1 d . . . . .
H11 H 0.5127 0.6721 0.2931 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4131(3) 0.5677(4) 0.2903(3) 0.0321(10) Uani 1 1 d . . . . .
H12 H 0.3705 0.5975 0.3239 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4064(3) 0.4770(4) 0.2505(3) 0.0342(11) Uani 1 1 d . . . . .
H13 H 0.3587 0.4321 0.2523 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4814(2) 0.4608(3) 0.2078(3) 0.0258(9) Uani 1 1 d . . . . .
H14 H 0.4937 0.4030 0.1750 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3009(2) 0.5585(3) 0.0694(3) 0.0224(8) Uani 1 1 d . . . . .
C16 C 0.3702(3) 0.5389(3) 0.0190(3) 0.0251(9) Uani 1 1 d . . . . .
H16 H 0.3809 0.4791 -0.0116 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4201(3) 0.6235(3) 0.0212(3) 0.0247(9) Uani 1 1 d . . . . .
H17 H 0.4731 0.6317 -0.0061 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7849(2) 0.8170(2) 0.1808(2) 0.0142(7) Uani 1 1 d . . . . .
H18 H 0.7428 0.8322 0.2219 0.017 Uiso 1 1 calc R U . . .
C19 C 0.3068(2) 0.6530(3) 0.1016(3) 0.0203(8) Uani 1 1 d . . . . .
H19 H 0.2671 0.6847 0.1375 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8140(2) 0.3749(3) 0.2128(2) 0.0139(7) Uani 1 1 d . . . . .
C21 C 0.7831(2) 0.2879(3) 0.1705(3) 0.0168(7) Uani 1 1 d . . . . .
H21 H 0.7360 0.2820 0.1191 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8309(2) 0.2115(3) 0.2152(3) 0.0206(8) Uani 1 1 d . . . . .
H22 H 0.8217 0.1440 0.2010 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8929(2) 0.2495(3) 0.2847(3) 0.0197(8) Uani 1 1 d . . . . .
H23 H 0.9348 0.2130 0.3268 0.024 Uiso 1 1 calc R U . . .
C24 C 0.8837(2) 0.3506(3) 0.2836(2) 0.0175(7) Uani 1 1 d . . . . .
H24 H 0.9189 0.3954 0.3239 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9792(2) 0.2110(3) 0.0891(3) 0.0183(7) Uani 1 1 d . . . . .
C26 C 1.0379(2) 0.2682(3) 0.1475(3) 0.0216(8) Uani 1 1 d . . . . .
H26 H 1.0827 0.2460 0.1964 0.026 Uiso 1 1 calc R U . . .
C27 C 1.0192(2) 0.3640(3) 0.1216(3) 0.0240(8) Uani 1 1 d . . . . .
H27 H 1.0485 0.4201 0.1505 0.029 Uiso 1 1 calc R U . . .
C28 C 0.9503(3) 0.3646(3) 0.0473(3) 0.0236(8) Uani 1 1 d . . . . .
H28 H 0.9240 0.4212 0.0162 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9249(2) 0.2692(3) 0.0267(3) 0.0225(8) Uani 1 1 d . . . . .
H29 H 0.8792 0.2477 -0.0217 0.027 Uiso 1 1 calc R U . . .
C30 C 0.7933(2) 0.7266(3) 0.1383(2) 0.0134(7) Uani 1 1 d . . . . .
C31 C 0.8603(2) 0.7386(3) 0.0810(3) 0.0173(7) Uani 1 1 d . . . . .
H31 H 0.8807 0.6895 0.0423 0.021 Uiso 1 1 calc R U . . .
C32 C 0.8928(2) 0.8331(3) 0.0914(3) 0.0188(8) Uani 1 1 d . . . . .
H32 H 0.9395 0.8599 0.0617 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8457(2) 0.8819(3) 0.1526(3) 0.0182(7) Uani 1 1 d . . . . .
H33 H 0.8540 0.9482 0.1723 0.022 Uiso 1 1 calc R U . . .
C34 C 0.3817(2) 0.6934(3) 0.0716(3) 0.0197(8) Uani 1 1 d . . . . .
H34 H 0.4036 0.7579 0.0848 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7107(3) 0.9507(3) -0.0271(3) 0.0261(9) Uani 1 1 d . . . . .
C36 C 0.6445(3) 0.8896(3) -0.0063(3) 0.0288(9) Uani 1 1 d . . . . .
H36 H 0.5989 0.9049 0.0305 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6567(3) 0.8014(4) -0.0502(3) 0.0352(11) Uani 1 1 d . . . . .
H37 H 0.6211 0.7445 -0.0477 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7295(3) 0.8090(3) -0.0969(3) 0.0344(11) Uani 1 1 d . . . . .
H38 H 0.7525 0.7587 -0.1324 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7636(3) 0.9024(3) -0.0828(3) 0.0287(9) Uani 1 1 d . . . . .
H39 H 0.8138 0.9285 -0.1070 0.034 Uiso 1 1 calc R U . . .
H7A H 0.630(3) 0.335(3) 0.228(3) 0.018(11) Uiso 1 1 d . . . . .
H7B H 0.697(3) 0.349(3) 0.300(3) 0.028(12) Uiso 1 1 d . . . . .
H7C H 0.609(3) 0.399(3) 0.310(3) 0.025(11) Uiso 1 1 d . . . . .
H8A H 0.925(2) 0.616(3) 0.194(2) 0.004(8) Uiso 1 1 d . . . . .
H8B H 0.912(3) 0.553(3) 0.115(3) 0.024(12) Uiso 1 1 d . . . . .
H8C H 0.926(2) 0.511(3) 0.204(3) 0.008(9) Uiso 1 1 d . . . . .
H9A H 0.625(3) 0.760(3) 0.124(3) 0.024(12) Uiso 1 1 d . . . . .
H9B H 0.552(3) 0.706(3) 0.143(3) 0.026(12) Uiso 1 1 d . . . . .
H9C H 0.612(3) 0.749(3) 0.213(3) 0.018(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C15 1.901(4) . ?
Br2 C25 1.879(4) . ?
Br3 C35 1.883(4) . ?
Fe1 C15 2.007(4) . ?
Fe1 C13 2.023(4) . ?
Fe1 C14 2.031(4) . ?
Fe1 C16 2.045(4) . ?
Fe1 C19 2.047(4) . ?
Fe1 C12 2.048(4) . ?
Fe1 C17 2.060(4) . ?
Fe1 C34 2.063(4) . ?
Fe1 C11 2.078(4) . ?
Fe1 C6 2.107(3) . ?
Fe2 C25 2.019(4) . ?
Fe2 C22 2.029(4) . ?
Fe2 C23 2.039(4) . ?
Fe2 C21 2.044(3) . ?
Fe2 C29 2.045(4) . ?
Fe2 C26 2.055(4) . ?
Fe2 C28 2.057(4) . ?
Fe2 C27 2.056(4) . ?
Fe2 C24 2.071(4) . ?
Fe2 C20 2.101(3) . ?
Fe3 C35 2.032(4) . ?
Fe3 C32 2.034(4) . ?
Fe3 C31 2.039(4) . ?
Fe3 C37 2.044(4) . ?
Fe3 C33 2.046(4) . ?
Fe3 C38 2.048(4) . ?
Fe3 C39 2.049(4) . ?
Fe3 C36 2.053(4) . ?
Fe3 C18 2.068(3) . ?
Fe3 C30 2.102(4) . ?
C1 C2 1.408(5) . ?
C1 C10 1.411(5) . ?
C1 C6 1.498(5) . ?
C2 C3 1.427(5) . ?
C2 C7 1.511(5) . ?
C3 C4 1.400(5) . ?
C3 C20 1.499(5) . ?
C4 C5 1.411(5) . ?
C4 C8 1.518(5) . ?
C5 C10 1.421(5) . ?
C5 C30 1.497(5) . ?
C6 C14 1.433(5) . ?
C6 C11 1.439(5) . ?
C9 C10 1.500(5) . ?
C11 C12 1.414(6) . ?
C12 C13 1.404(7) . ?
C13 C14 1.426(6) . ?
C15 C19 1.411(5) . ?
C15 C16 1.427(6) . ?
C16 C17 1.423(6) . ?
C17 C34 1.418(6) . ?
C18 C33 1.424(5) . ?
C18 C30 1.433(5) . ?
C19 C34 1.429(5) . ?
C20 C21 1.426(5) . ?
C20 C24 1.435(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.408(6) . ?
C23 C24 1.430(5) . ?
C25 C26 1.415(5) . ?
C25 C29 1.418(5) . ?
C26 C27 1.420(6) . ?
C27 C28 1.420(6) . ?
C28 C29 1.421(6) . ?
C30 C31 1.449(5) . ?
C31 C32 1.425(5) . ?
C32 C33 1.423(5) . ?
C35 C36 1.414(6) . ?
C35 C39 1.421(6) . ?
C36 C37 1.426(7) . ?
C37 C38 1.418(7) . ?
C38 C39 1.423(7) . ?

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
C15 Fe1 C13 102.52(17) . . ?
C15 Fe1 C14 120.74(16) . . ?
C13 Fe1 C14 41.19(17) . . ?
C15 Fe1 C16 41.22(16) . . ?
C13 Fe1 C16 118.1(2) . . ?
C14 Fe1 C16 105.80(18) . . ?
C15 Fe1 C19 40.71(15) . . ?
C13 Fe1 C19 119.66(17) . . ?
C14 Fe1 C19 156.74(15) . . ?
C16 Fe1 C19 69.21(16) . . ?
C15 Fe1 C12 117.67(17) . . ?
C13 Fe1 C12 40.3(2) . . ?
C14 Fe1 C12 68.46(19) . . ?
C16 Fe1 C12 153.28(18) . . ?
C19 Fe1 C12 105.29(17) . . ?
C15 Fe1 C17 68.19(16) . . ?
C13 Fe1 C17 156.1(2) . . ?
C14 Fe1 C17 123.39(17) . . ?
C16 Fe1 C17 40.56(17) . . ?
C19 Fe1 C17 68.38(16) . . ?
C12 Fe1 C17 163.48(19) . . ?
C15 Fe1 C34 68.07(15) . . ?
C13 Fe1 C34 158.34(17) . . ?
C14 Fe1 C34 160.36(16) . . ?
C16 Fe1 C34 68.39(16) . . ?
C19 Fe1 C34 40.69(15) . . ?
C12 Fe1 C34 125.28(18) . . ?
C17 Fe1 C34 40.23(16) . . ?
C15 Fe1 C11 154.92(16) . . ?
C13 Fe1 C11 67.57(19) . . ?
C14 Fe1 C11 67.81(18) . . ?
C16 Fe1 C11 163.83(16) . . ?
C19 Fe1 C11 122.65(16) . . ?
C12 Fe1 C11 40.06(16) . . ?
C17 Fe1 C11 129.52(17) . . ?
C34 Fe1 C11 112.35(17) . . ?
C15 Fe1 C6 159.42(16) . . ?
C13 Fe1 C6 68.32(15) . . ?
C14 Fe1 C6 40.46(15) . . ?
C16 Fe1 C6 125.47(15) . . ?
C19 Fe1 C6 159.84(15) . . ?
C12 Fe1 C6 67.98(15) . . ?
C17 Fe1 C6 112.44(15) . . ?
C34 Fe1 C6 126.69(14) . . ?
C11 Fe1 C6 40.21(15) . . ?
C25 Fe2 C22 103.41(15) . . ?
C25 Fe2 C23 113.95(15) . . ?
C22 Fe2 C23 40.50(16) . . ?
C25 Fe2 C21 125.73(15) . . ?
C22 Fe2 C21 40.69(15) . . ?
C23 Fe2 C21 68.06(15) . . ?
C25 Fe2 C29 40.83(15) . . ?
C22 Fe2 C29 114.56(17) . . ?
C23 Fe2 C29 147.41(16) . . ?
C21 Fe2 C29 107.33(16) . . ?
C25 Fe2 C26 40.63(15) . . ?
C22 Fe2 C26 124.30(16) . . ?
C23 Fe2 C26 105.62(16) . . ?
C21 Fe2 C26 162.81(16) . . ?
C29 Fe2 C26 68.85(16) . . ?
C25 Fe2 C28 67.90(15) . . ?
C22 Fe2 C28 150.64(17) . . ?
C23 Fe2 C28 168.86(17) . . ?
C21 Fe2 C28 120.55(16) . . ?
C29 Fe2 C28 40.53(16) . . ?
C26 Fe2 C28 68.17(16) . . ?
C25 Fe2 C27 67.85(15) . . ?
C22 Fe2 C27 163.87(16) . . ?
C23 Fe2 C27 129.04(17) . . ?
C21 Fe2 C27 155.33(16) . . ?
C29 Fe2 C27 68.35(17) . . ?
C26 Fe2 C27 40.42(16) . . ?
C28 Fe2 C27 40.39(16) . . ?
C25 Fe2 C24 149.55(15) . . ?
C22 Fe2 C24 68.22(16) . . ?
C23 Fe2 C24 40.71(15) . . ?
C21 Fe2 C24 67.73(15) . . ?
C29 Fe2 C24 169.56(15) . . ?
C26 Fe2 C24 118.66(15) . . ?
C28 Fe2 C24 133.09(16) . . ?
C27 Fe2 C24 112.00(16) . . ?
C25 Fe2 C20 165.27(15) . . ?
C22 Fe2 C20 68.17(14) . . ?
C23 Fe2 C20 68.10(14) . . ?
C21 Fe2 C20 40.21(14) . . ?
C29 Fe2 C20 130.22(15) . . ?
C26 Fe2 C20 154.09(15) . . ?
C28 Fe2 C20 113.15(15) . . ?
C27 Fe2 C20 123.19(15) . . ?
C24 Fe2 C20 40.23(14) . . ?
C35 Fe3 C32 120.29(16) . . ?
C35 Fe3 C31 155.69(16) . . ?
C32 Fe3 C31 40.95(15) . . ?
C35 Fe3 C37 67.76(18) . . ?
C32 Fe3 C37 155.94(18) . . ?
C31 Fe3 C37 122.73(18) . . ?
C35 Fe3 C33 107.25(16) . . ?
C32 Fe3 C33 40.81(15) . . ?
C31 Fe3 C33 68.69(15) . . ?
C37 Fe3 C33 163.06(18) . . ?
C35 Fe3 C38 68.10(18) . . ?
C32 Fe3 C38 118.16(18) . . ?
C31 Fe3 C38 104.72(17) . . ?
C37 Fe3 C38 40.54(19) . . ?
C33 Fe3 C38 154.47(18) . . ?
C35 Fe3 C39 40.75(17) . . ?
C32 Fe3 C39 102.31(16) . . ?
C31 Fe3 C39 118.76(16) . . ?
C37 Fe3 C39 68.28(19) . . ?
C33 Fe3 C39 119.32(17) . . ?
C38 Fe3 C39 40.64(19) . . ?
C35 Fe3 C36 40.50(17) . . ?
C32 Fe3 C36 158.36(17) . . ?
C31 Fe3 C36 160.62(16) . . ?
C37 Fe3 C36 40.72(19) . . ?
C33 Fe3 C36 125.06(17) . . ?
C38 Fe3 C36 68.72(19) . . ?
C39 Fe3 C36 68.89(17) . . ?
C35 Fe3 C18 125.33(16) . . ?
C32 Fe3 C18 68.16(14) . . ?
C31 Fe3 C18 68.06(14) . . ?
C37 Fe3 C18 128.16(17) . . ?
C33 Fe3 C18 40.48(14) . . ?
C38 Fe3 C18 161.72(17) . . ?
C39 Fe3 C18 157.62(17) . . ?
C36 Fe3 C18 112.23(16) . . ?
C35 Fe3 C30 161.85(16) . . ?
C32 Fe3 C30 68.80(14) . . ?
C31 Fe3 C30 40.94(13) . . ?
C37 Fe3 C30 110.90(17) . . ?
C33 Fe3 C30 68.46(14) . . ?
C38 Fe3 C30 123.56(17) . . ?
C39 Fe3 C30 157.07(16) . . ?
C36 Fe3 C30 126.51(16) . . ?
C18 Fe3 C30 40.19(13) . . ?
C2 C1 C10 119.9(3) . . ?
C2 C1 C6 117.8(3) . . ?
C10 C1 C6 122.1(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 C7 121.6(3) . . ?
C3 C2 C7 118.5(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C20 124.9(3) . . ?
C2 C3 C20 114.7(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C8 118.8(3) . . ?
C5 C4 C8 121.0(3) . . ?
C4 C5 C10 119.7(3) . . ?
C4 C5 C30 118.8(3) . . ?
C10 C5 C30 121.2(3) . . ?
C14 C6 C11 105.9(3) . . ?
C14 C6 C1 125.4(3) . . ?
C11 C6 C1 128.1(3) . . ?
C14 C6 Fe1 66.9(2) . . ?
C11 C6 Fe1 68.8(2) . . ?
C1 C6 Fe1 135.2(3) . . ?
C1 C10 C5 120.2(3) . . ?
C1 C10 C9 119.2(3) . . ?
C5 C10 C9 120.5(3) . . ?
C12 C11 C6 109.1(4) . . ?
C12 C11 Fe1 68.8(2) . . ?
C6 C11 Fe1 71.0(2) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 Fe1 68.9(3) . . ?
C11 C12 Fe1 71.1(2) . . ?
C12 C13 C14 108.4(4) . . ?
C12 C13 Fe1 70.8(3) . . ?
C14 C13 Fe1 69.7(2) . . ?
C13 C14 C6 108.5(4) . . ?
C13 C14 Fe1 69.1(2) . . ?
C6 C14 Fe1 72.6(2) . . ?
C19 C15 C16 110.0(3) . . ?
C19 C15 Br1 125.2(3) . . ?
C16 C15 Br1 124.8(3) . . ?
C19 C15 Fe1 71.2(2) . . ?
C16 C15 Fe1 70.8(2) . . ?
Br1 C15 Fe1 125.2(2) . . ?
C17 C16 C15 106.3(4) . . ?
C17 C16 Fe1 70.3(2) . . ?
C15 C16 Fe1 68.0(2) . . ?
C34 C17 C16 108.7(3) . . ?
C34 C17 Fe1 70.0(2) . . ?
C16 C17 Fe1 69.2(2) . . ?
C33 C18 C30 109.6(3) . . ?
C33 C18 Fe3 68.9(2) . . ?
C30 C18 Fe3 71.2(2) . . ?
C15 C19 C34 106.7(3) . . ?
C15 C19 Fe1 68.1(2) . . ?
C34 C19 Fe1 70.2(2) . . ?
C21 C20 C24 106.6(3) . . ?
C21 C20 C3 124.2(3) . . ?
C24 C20 C3 127.6(3) . . ?
C21 C20 Fe2 67.7(2) . . ?
C24 C20 Fe2 68.79(19) . . ?
C3 C20 Fe2 139.4(3) . . ?
C22 C21 C20 109.1(3) . . ?
C22 C21 Fe2 69.1(2) . . ?
C20 C21 Fe2 72.04(19) . . ?
C23 C22 C21 108.0(3) . . ?
C23 C22 Fe2 70.2(2) . . ?
C21 C22 Fe2 70.2(2) . . ?
C22 C23 C24 108.2(3) . . ?
C22 C23 Fe2 69.3(2) . . ?
C24 C23 Fe2 70.8(2) . . ?
C23 C24 C20 108.0(3) . . ?
C23 C24 Fe2 68.4(2) . . ?
C20 C24 Fe2 71.0(2) . . ?
C26 C25 C29 109.8(3) . . ?
C26 C25 Br2 125.2(3) . . ?
C29 C25 Br2 124.9(3) . . ?
C26 C25 Fe2 71.1(2) . . ?
C29 C25 Fe2 70.6(2) . . ?
Br2 C25 Fe2 126.98(19) . . ?
C25 C26 C27 106.7(3) . . ?
C25 C26 Fe2 68.3(2) . . ?
C27 C26 Fe2 69.8(2) . . ?
C28 C27 C26 108.4(4) . . ?
C28 C27 Fe2 69.8(2) . . ?
C26 C27 Fe2 69.7(2) . . ?
C27 C28 C29 108.4(4) . . ?
C27 C28 Fe2 69.8(2) . . ?
C29 C28 Fe2 69.3(2) . . ?
C28 C29 C25 106.6(3) . . ?
C28 C29 Fe2 70.2(2) . . ?
C25 C29 Fe2 68.6(2) . . ?
C18 C30 C31 105.8(3) . . ?
C18 C30 C5 126.6(3) . . ?
C31 C30 C5 127.0(3) . . ?
C18 C30 Fe3 68.6(2) . . ?
C31 C30 Fe3 67.2(2) . . ?
C5 C30 Fe3 135.7(2) . . ?
C32 C31 C30 108.8(3) . . ?
C32 C31 Fe3 69.3(2) . . ?
C30 C31 Fe3 71.9(2) . . ?
C33 C32 C31 108.1(3) . . ?
C33 C32 Fe3 70.1(2) . . ?
C31 C32 Fe3 69.7(2) . . ?
C32 C33 C18 107.7(3) . . ?
C32 C33 Fe3 69.1(2) . . ?
C18 C33 Fe3 70.6(2) . . ?
C17 C34 C19 108.3(3) . . ?
C17 C34 Fe1 69.8(2) . . ?
C19 C34 Fe1 69.1(2) . . ?
C36 C35 C39 109.9(4) . . ?
C36 C35 Br3 125.3(3) . . ?
C39 C35 Br3 124.8(3) . . ?
C36 C35 Fe3 70.6(2) . . ?
C39 C35 Fe3 70.3(2) . . ?
Br3 C35 Fe3 127.7(2) . . ?
C35 C36 C37 106.3(4) . . ?
C35 C36 Fe3 68.9(2) . . ?
C37 C36 Fe3 69.3(2) . . ?
C38 C37 C36 109.0(4) . . ?
C38 C37 Fe3 69.9(2) . . ?
C36 C37 Fe3 70.0(2) . . ?
C37 C38 C39 107.9(4) . . ?
C37 C38 Fe3 69.6(2) . . ?
C39 C38 Fe3 69.7(2) . . ?
C35 C39 C38 106.9(4) . . ?
C35 C39 Fe3 69.0(2) . . ?
C38 C39 Fe3 69.7(2) . . ?

_refine_diff_density_max         1.550
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_try1
_database_code_depnum_ccdc_archive 'CCDC 1990276'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Br3 Fe3'
_chemical_formula_weight         908.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   7.7184(2)
_cell_length_b                   32.9287(7)
_cell_length_c                   12.6304(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.703(2)
_cell_angle_gamma                90
_cell_volume                     3203.40(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    5860
_cell_measurement_theta_min      2.4640
_cell_measurement_theta_max      28.6760

_exptl_crystal_description       
; 
plate
;
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.112
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            25894
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         29.953
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8609
_reflns_number_gt                5941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+0.9675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8609
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Br1 Br 0.53948(5) 0.24422(2) 0.96448(3) 0.02836(10) Uani 1 1 d . . . . .
Fe1 Fe 0.48052(6) 0.30123(2) 1.19661(4) 0.01382(11) Uani 1 1 d . . . . .
C1 C 0.0884(4) 0.35048(10) 0.9491(3) 0.0136(7) Uani 1 1 d . . . . .
Br2 Br -0.48295(6) 0.45631(2) 0.58985(4) 0.03456(11) Uani 1 1 d . . . . .
Fe2 Fe -0.59152(6) 0.35501(2) 0.61530(4) 0.01500(11) Uani 1 1 d . . . . .
C2 C -0.0784(4) 0.33833(10) 0.9152(2) 0.0143(7) Uani 1 1 d . . . . .
H2 H -0.1093 0.3112 0.9218 0.017 Uiso 1 1 calc R U . . .
C5 C 0.0153(4) 0.41910(10) 0.8906(3) 0.0151(7) Uani 1 1 d . . . . .
Fe3 Fe 0.03904(6) 0.54258(2) 0.73538(4) 0.01567(11) Uani 1 1 d . . . . .
Br3 Br 0.39612(5) 0.53870(2) 0.92674(3) 0.02934(11) Uani 1 1 d . . . . .
C3 C -0.2005(4) 0.36571(10) 0.8717(3) 0.0150(7) Uani 1 1 d . . . . .
C4 C -0.1510(4) 0.40603(10) 0.8588(3) 0.0162(8) Uani 1 1 d . . . . .
H4 H -0.2308 0.4245 0.8285 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1328(4) 0.39113(10) 0.9370(2) 0.0133(7) Uani 1 1 d . . . . .
H6 H 0.2434 0.3998 0.9603 0.016 Uiso 1 1 calc R U . . .
C21 C -0.3885(5) 0.32811(11) 0.5461(3) 0.0204(8) Uani 1 1 d . . . . .
H21 H -0.3569 0.3321 0.4729 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2183(4) 0.31988(10) 0.9954(3) 0.0143(7) Uani 1 1 d . . . . .
H7A H 0.1654 0.2932 0.9926 0.017 Uiso 1 1 calc R U . . .
H7B H 0.3174 0.3192 0.9519 0.017 Uiso 1 1 calc R U . . .
C30 C -0.0285(4) 0.48691(10) 0.7940(3) 0.0153(7) Uani 1 1 d . . . . .
C8 C 0.2809(4) 0.32895(10) 1.1080(3) 0.0140(7) Uani 1 1 d . . . . .
C23 C -0.5138(4) 0.30291(10) 0.6921(3) 0.0201(8) Uani 1 1 d . . . . .
H23 H -0.5849 0.2864 0.7372 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4281(5) 0.35696(10) 1.2557(3) 0.0196(8) Uani 1 1 d . . . . .
H10 H 0.5080 0.3736 1.3008 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4107(5) 0.35778(10) 1.1432(3) 0.0175(8) Uani 1 1 d . . . . .
H9 H 0.4775 0.3750 1.0973 0.021 Uiso 1 1 calc R U . . .
C33 C -0.1281(5) 0.51233(11) 0.6316(3) 0.0233(9) Uani 1 1 d . . . . .
H33 H -0.1438 0.5171 0.5550 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2196(4) 0.31054(10) 1.2005(3) 0.0161(7) Uani 1 1 d . . . . .
H12 H 0.1310 0.2892 1.2013 0.019 Uiso 1 1 calc R U . . .
C32 C -0.2204(5) 0.53162(11) 0.7107(3) 0.0219(8) Uani 1 1 d . . . . .
H32 H -0.3110 0.5522 0.6983 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5929(5) 0.25914(10) 1.1072(3) 0.0187(8) Uani 1 1 d . . . . .
C16 C 0.6080(5) 0.25837(11) 1.2884(3) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.5870 0.2518 1.3621 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5248(5) 0.24005(10) 1.1964(3) 0.0230(9) Uani 1 1 d . . . . .
H17 H 0.4368 0.2186 1.1949 0.028 Uiso 1 1 calc R U . . .
C18 C -0.3813(4) 0.35167(11) 0.8396(3) 0.0196(8) Uani 1 1 d . . . . .
H18A H -0.4607 0.3742 0.8474 0.024 Uiso 1 1 calc R U . . .
H18B H -0.4128 0.3304 0.8878 0.024 Uiso 1 1 calc R U . . .
C37 C 0.0724(5) 0.60368(10) 0.7180(3) 0.0251(9) Uani 1 1 d . . . . .
H37 H -0.0195 0.6235 0.6997 0.030 Uiso 1 1 calc R U . . .
C19 C -0.4050(4) 0.33584(10) 0.7270(3) 0.0163(8) Uani 1 1 d . . . . .
C22 C -0.5036(5) 0.29824(11) 0.5812(3) 0.0225(8) Uani 1 1 d . . . . .
H22 H -0.5659 0.2780 0.5365 0.027 Uiso 1 1 calc R U . . .
C39 C 0.2878(5) 0.55599(11) 0.7032(3) 0.0218(8) Uani 1 1 d . . . . .
H39 H 0.3719 0.5375 0.6738 0.026 Uiso 1 1 calc R U . . .
C25 C -0.7213(5) 0.39202(10) 0.5077(3) 0.0215(8) Uani 1 1 d . . . . .
H25 H -0.6972 0.3955 0.4330 0.026 Uiso 1 1 calc R U . . .
C24 C -0.6458(5) 0.41428(10) 0.5953(3) 0.0186(8) Uani 1 1 d . . . . .
C20 C -0.3267(4) 0.35133(11) 0.6361(3) 0.0180(8) Uani 1 1 d . . . . .
H20 H -0.2456 0.3742 0.6354 0.022 Uiso 1 1 calc R U . . .
C34 C -0.0097(5) 0.48461(10) 0.6832(3) 0.0202(8) Uani 1 1 d . . . . .
H34 H 0.0718 0.4671 0.6483 0.024 Uiso 1 1 calc R U . . .
C27 C -0.8349(5) 0.36875(11) 0.6601(3) 0.0242(9) Uani 1 1 d . . . . .
H27 H -0.9021 0.3529 0.7087 0.029 Uiso 1 1 calc R U . . .
C31 C -0.1597(5) 0.51611(10) 0.8103(3) 0.0198(8) Uani 1 1 d . . . . .
H31 H -0.2003 0.5243 0.8790 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0720(5) 0.46284(9) 0.8792(3) 0.0171(8) Uani 1 1 d . . . . .
H29A H 0.0618 0.4765 0.9466 0.021 Uiso 1 1 calc R U . . .
H29B H 0.1937 0.4631 0.8643 0.021 Uiso 1 1 calc R U . . .
C28 C -0.7157(4) 0.40006(10) 0.6891(3) 0.0193(8) Uani 1 1 d . . . . .
H28 H -0.6872 0.4102 0.7611 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3099(5) 0.32784(11) 1.2916(3) 0.0208(8) Uani 1 1 d . . . . .
H11 H 0.2934 0.3208 1.3657 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7260(5) 0.28791(11) 1.2542(3) 0.0229(9) Uani 1 1 d . . . . .
H15 H 0.7999 0.3054 1.3008 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1692(5) 0.58202(11) 0.6451(3) 0.0246(9) Uani 1 1 d . . . . .
H38 H 0.1558 0.5843 0.5677 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2617(4) 0.56220(10) 0.8118(3) 0.0191(8) Uani 1 1 d . . . . .
C14 C 0.7173(4) 0.28864(11) 1.1419(3) 0.0199(8) Uani 1 1 d . . . . .
H14 H 0.7845 0.3061 1.0970 0.024 Uiso 1 1 calc R U . . .
C26 C -0.8391(5) 0.36415(11) 0.5487(3) 0.0239(9) Uani 1 1 d . . . . .
H26 H -0.9086 0.3442 0.5071 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1298(5) 0.59131(10) 0.8220(3) 0.0212(8) Uani 1 1 d . . . . .
H36 H 0.0860 0.6011 0.8885 0.025 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
Br1 C13 1.888(3) . ?
Fe1 C13 2.019(3) . ?
Fe1 C10 2.032(3) . ?
Fe1 C15 2.033(3) . ?
Fe1 C11 2.037(4) . ?
Fe1 C14 2.037(4) . ?
Fe1 C16 2.039(3) . ?
Fe1 C12 2.041(3) . ?
Fe1 C9 2.041(3) . ?
Fe1 C17 2.043(3) . ?
Fe1 C8 2.058(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.393(4) . ?
C1 C7 1.513(4) . ?
Br2 C24 1.874(4) . ?
Fe2 C24 2.009(3) . ?
Fe2 C28 2.026(3) . ?
Fe2 C25 2.040(3) . ?
Fe2 C23 2.042(3) . ?
Fe2 C22 2.044(4) . ?
Fe2 C21 2.045(3) . ?
Fe2 C27 2.047(4) . ?
Fe2 C20 2.048(3) . ?
Fe2 C19 2.049(3) . ?
Fe2 C26 2.059(4) . ?
C2 C3 1.392(4) . ?
C5 C4 1.388(5) . ?
C5 C6 1.395(4) . ?
C5 C29 1.515(4) . ?
Fe3 C35 2.022(3) . ?
Fe3 C38 2.035(4) . ?
Fe3 C39 2.036(4) . ?
Fe3 C33 2.038(4) . ?
Fe3 C32 2.039(4) . ?
Fe3 C36 2.040(4) . ?
Fe3 C37 2.042(3) . ?
Fe3 C34 2.046(3) . ?
Fe3 C31 2.048(4) . ?
Fe3 C30 2.057(3) . ?
Br3 C35 1.894(3) . ?
C3 C4 1.394(4) . ?
C3 C18 1.501(4) . ?
C21 C22 1.416(5) . ?
C21 C20 1.426(5) . ?
C7 C8 1.502(4) . ?
C30 C34 1.418(5) . ?
C30 C31 1.421(5) . ?
C30 C29 1.510(4) . ?
C8 C12 1.424(5) . ?
C8 C9 1.430(4) . ?
C23 C22 1.417(5) . ?
C23 C19 1.424(5) . ?
C10 C11 1.418(5) . ?
C10 C9 1.419(5) . ?
C33 C32 1.414(5) . ?
C33 C34 1.420(5) . ?
C12 C11 1.425(5) . ?
C32 C31 1.409(5) . ?
C13 C14 1.416(5) . ?
C13 C17 1.420(5) . ?
C16 C15 1.419(5) . ?
C16 C17 1.425(5) . ?
C18 C19 1.514(5) . ?
C37 C38 1.415(5) . ?
C37 C36 1.419(5) . ?
C19 C20 1.426(5) . ?
C39 C35 1.414(5) . ?
C39 C38 1.423(5) . ?
C25 C26 1.414(5) . ?
C25 C24 1.420(5) . ?
C24 C28 1.413(5) . ?
C27 C26 1.413(5) . ?
C27 C28 1.414(5) . ?
C15 C14 1.415(5) . ?
C35 C36 1.410(5) . ?

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
C13 Fe1 C10 158.23(15) . . ?
C13 Fe1 C15 68.15(14) . . ?
C10 Fe1 C15 105.45(15) . . ?
C13 Fe1 C11 160.52(15) . . ?
C10 Fe1 C11 40.80(14) . . ?
C15 Fe1 C11 120.35(14) . . ?
C13 Fe1 C14 40.85(14) . . ?
C10 Fe1 C14 120.83(15) . . ?
C15 Fe1 C14 40.69(14) . . ?
C11 Fe1 C14 156.30(15) . . ?
C13 Fe1 C16 68.52(14) . . ?
C10 Fe1 C16 121.11(14) . . ?
C15 Fe1 C16 40.79(14) . . ?
C11 Fe1 C16 105.64(15) . . ?
C14 Fe1 C16 68.98(15) . . ?
C13 Fe1 C12 125.23(14) . . ?
C10 Fe1 C12 68.60(14) . . ?
C15 Fe1 C12 157.25(14) . . ?
C11 Fe1 C12 40.92(13) . . ?
C14 Fe1 C12 161.22(14) . . ?
C16 Fe1 C12 122.08(15) . . ?
C13 Fe1 C9 123.72(14) . . ?
C10 Fe1 C9 40.79(13) . . ?
C15 Fe1 C9 122.35(15) . . ?
C11 Fe1 C9 68.61(14) . . ?
C14 Fe1 C9 107.27(15) . . ?
C16 Fe1 C9 157.97(15) . . ?
C12 Fe1 C9 68.35(14) . . ?
C13 Fe1 C17 40.92(14) . . ?
C10 Fe1 C17 158.18(15) . . ?
C15 Fe1 C17 68.64(15) . . ?
C11 Fe1 C17 122.67(15) . . ?
C14 Fe1 C17 69.22(15) . . ?
C16 Fe1 C17 40.86(14) . . ?
C12 Fe1 C17 108.28(15) . . ?
C9 Fe1 C17 159.98(14) . . ?
C13 Fe1 C8 109.49(13) . . ?
C10 Fe1 C8 68.87(13) . . ?
C15 Fe1 C8 159.66(15) . . ?
C11 Fe1 C8 68.90(14) . . ?
C14 Fe1 C8 124.19(14) . . ?
C16 Fe1 C8 158.91(15) . . ?
C12 Fe1 C8 40.66(13) . . ?
C9 Fe1 C8 40.82(12) . . ?
C17 Fe1 C8 123.77(14) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 C7 120.4(3) . . ?
C6 C1 C7 121.4(3) . . ?
C24 Fe2 C28 41.01(14) . . ?
C24 Fe2 C25 41.06(13) . . ?
C28 Fe2 C25 69.05(14) . . ?
C24 Fe2 C23 158.23(14) . . ?
C28 Fe2 C23 121.99(15) . . ?
C25 Fe2 C23 159.26(14) . . ?
C24 Fe2 C22 158.65(15) . . ?
C28 Fe2 C22 160.07(15) . . ?
C25 Fe2 C22 124.15(14) . . ?
C23 Fe2 C22 40.59(14) . . ?
C24 Fe2 C21 121.77(15) . . ?
C28 Fe2 C21 155.83(15) . . ?
C25 Fe2 C21 109.33(15) . . ?
C23 Fe2 C21 68.26(15) . . ?
C22 Fe2 C21 40.51(14) . . ?
C24 Fe2 C27 68.42(15) . . ?
C28 Fe2 C27 40.64(14) . . ?
C25 Fe2 C27 68.41(15) . . ?
C23 Fe2 C27 107.51(15) . . ?
C22 Fe2 C27 125.69(15) . . ?
C21 Fe2 C27 162.96(15) . . ?
C24 Fe2 C20 105.79(14) . . ?
C28 Fe2 C20 118.85(14) . . ?
C25 Fe2 C20 124.34(15) . . ?
C23 Fe2 C20 68.25(14) . . ?
C22 Fe2 C20 68.32(14) . . ?
C21 Fe2 C20 40.79(13) . . ?
C27 Fe2 C20 154.69(15) . . ?
C24 Fe2 C19 121.18(14) . . ?
C28 Fe2 C19 103.95(14) . . ?
C25 Fe2 C19 159.36(14) . . ?
C23 Fe2 C19 40.74(13) . . ?
C22 Fe2 C19 68.61(14) . . ?
C21 Fe2 C19 68.72(14) . . ?
C27 Fe2 C19 119.63(15) . . ?
C20 Fe2 C19 40.75(13) . . ?
C24 Fe2 C26 68.04(14) . . ?
C28 Fe2 C26 68.09(14) . . ?
C25 Fe2 C26 40.34(14) . . ?
C23 Fe2 C26 123.57(15) . . ?
C22 Fe2 C26 111.06(14) . . ?
C21 Fe2 C26 127.24(15) . . ?
C27 Fe2 C26 40.25(14) . . ?
C20 Fe2 C26 162.40(15) . . ?
C19 Fe2 C26 156.66(15) . . ?
C1 C2 C3 121.7(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C29 122.3(3) . . ?
C6 C5 C29 118.9(3) . . ?
C35 Fe3 C38 68.19(14) . . ?
C35 Fe3 C39 40.77(14) . . ?
C38 Fe3 C39 40.91(14) . . ?
C35 Fe3 C33 161.11(16) . . ?
C38 Fe3 C33 105.46(15) . . ?
C39 Fe3 C33 122.92(16) . . ?
C35 Fe3 C32 157.78(15) . . ?
C38 Fe3 C32 122.86(14) . . ?
C39 Fe3 C32 159.59(15) . . ?
C33 Fe3 C32 40.58(15) . . ?
C35 Fe3 C36 40.62(14) . . ?
C38 Fe3 C36 68.51(15) . . ?
C39 Fe3 C36 68.96(15) . . ?
C33 Fe3 C36 155.51(15) . . ?
C32 Fe3 C36 121.40(15) . . ?
C35 Fe3 C37 68.14(14) . . ?
C38 Fe3 C37 40.61(15) . . ?
C39 Fe3 C37 68.78(15) . . ?
C33 Fe3 C37 119.41(14) . . ?
C32 Fe3 C37 106.69(15) . . ?
C36 Fe3 C37 40.69(14) . . ?
C35 Fe3 C34 125.79(14) . . ?
C38 Fe3 C34 120.14(15) . . ?
C39 Fe3 C34 107.11(15) . . ?
C33 Fe3 C34 40.68(13) . . ?
C32 Fe3 C34 68.11(15) . . ?
C36 Fe3 C34 162.91(14) . . ?
C37 Fe3 C34 154.98(15) . . ?
C35 Fe3 C31 123.66(15) . . ?
C38 Fe3 C31 160.32(15) . . ?
C39 Fe3 C31 158.17(14) . . ?
C33 Fe3 C31 68.11(15) . . ?
C32 Fe3 C31 40.35(13) . . ?
C36 Fe3 C31 109.17(15) . . ?
C37 Fe3 C31 124.91(15) . . ?
C34 Fe3 C31 67.92(15) . . ?
C35 Fe3 C30 109.90(13) . . ?
C38 Fe3 C30 156.35(15) . . ?
C39 Fe3 C30 121.95(14) . . ?
C33 Fe3 C30 68.36(14) . . ?
C32 Fe3 C30 68.16(13) . . ?
C36 Fe3 C30 126.45(14) . . ?
C37 Fe3 C30 162.47(15) . . ?
C34 Fe3 C30 40.44(13) . . ?
C31 Fe3 C30 40.51(13) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C18 120.1(3) . . ?
C4 C3 C18 121.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
C1 C6 C5 121.5(3) . . ?
C22 C21 C20 107.9(3) . . ?
C22 C21 Fe2 69.7(2) . . ?
C20 C21 Fe2 69.7(2) . . ?
C8 C7 C1 113.5(3) . . ?
C34 C30 C31 107.3(3) . . ?
C34 C30 C29 126.5(3) . . ?
C31 C30 C29 126.2(3) . . ?
C34 C30 Fe3 69.38(19) . . ?
C31 C30 Fe3 69.40(19) . . ?
C29 C30 Fe3 126.4(2) . . ?
C12 C8 C9 106.9(3) . . ?
C12 C8 C7 126.1(3) . . ?
C9 C8 C7 127.0(3) . . ?
C12 C8 Fe1 69.02(18) . . ?
C9 C8 Fe1 68.95(18) . . ?
C7 C8 Fe1 127.6(2) . . ?
C22 C23 C19 108.6(3) . . ?
C22 C23 Fe2 69.8(2) . . ?
C19 C23 Fe2 69.91(18) . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 Fe1 69.8(2) . . ?
C9 C10 Fe1 69.97(19) . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Fe1 69.24(19) . . ?
C8 C9 Fe1 70.23(18) . . ?
C32 C33 C34 107.7(3) . . ?
C32 C33 Fe3 69.7(2) . . ?
C34 C33 Fe3 70.0(2) . . ?
C8 C12 C11 108.7(3) . . ?
C8 C12 Fe1 70.32(19) . . ?
C11 C12 Fe1 69.4(2) . . ?
C31 C32 C33 108.3(3) . . ?
C31 C32 Fe3 70.2(2) . . ?
C33 C32 Fe3 69.7(2) . . ?
C14 C13 C17 109.6(3) . . ?
C14 C13 Br1 125.2(3) . . ?
C17 C13 Br1 125.0(3) . . ?
C14 C13 Fe1 70.3(2) . . ?
C17 C13 Fe1 70.5(2) . . ?
Br1 C13 Fe1 129.62(18) . . ?
C15 C16 C17 107.8(3) . . ?
C15 C16 Fe1 69.40(19) . . ?
C17 C16 Fe1 69.75(19) . . ?
C13 C17 C16 106.8(3) . . ?
C13 C17 Fe1 68.6(2) . . ?
C16 C17 Fe1 69.4(2) . . ?
C3 C18 C19 114.4(3) . . ?
C38 C37 C36 108.1(3) . . ?
C38 C37 Fe3 69.4(2) . . ?
C36 C37 Fe3 69.6(2) . . ?
C23 C19 C20 107.2(3) . . ?
C23 C19 C18 125.8(3) . . ?
C20 C19 C18 126.9(3) . . ?
C23 C19 Fe2 69.36(19) . . ?
C20 C19 Fe2 69.56(19) . . ?
C18 C19 Fe2 125.3(2) . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 Fe2 69.8(2) . . ?
C23 C22 Fe2 69.62(19) . . ?
C35 C39 C38 106.6(3) . . ?
C35 C39 Fe3 69.1(2) . . ?
C38 C39 Fe3 69.5(2) . . ?
C26 C25 C24 106.9(3) . . ?
C26 C25 Fe2 70.6(2) . . ?
C24 C25 Fe2 68.30(19) . . ?
C28 C24 C25 108.8(3) . . ?
C28 C24 Br2 124.6(3) . . ?
C25 C24 Br2 126.5(3) . . ?
C28 C24 Fe2 70.1(2) . . ?
C25 C24 Fe2 70.6(2) . . ?
Br2 C24 Fe2 125.95(18) . . ?
C21 C20 C19 108.2(3) . . ?
C21 C20 Fe2 69.5(2) . . ?
C19 C20 Fe2 69.70(19) . . ?
C30 C34 C33 108.3(3) . . ?
C30 C34 Fe3 70.18(19) . . ?
C33 C34 Fe3 69.4(2) . . ?
C26 C27 C28 108.0(3) . . ?
C26 C27 Fe2 70.4(2) . . ?
C28 C27 Fe2 68.9(2) . . ?
C32 C31 C30 108.4(3) . . ?
C32 C31 Fe3 69.5(2) . . ?
C30 C31 Fe3 70.1(2) . . ?
C30 C29 C5 115.4(3) . . ?
C24 C28 C27 107.5(3) . . ?
C24 C28 Fe2 68.9(2) . . ?
C27 C28 Fe2 70.5(2) . . ?
C10 C11 C12 107.6(3) . . ?
C10 C11 Fe1 69.4(2) . . ?
C12 C11 Fe1 69.7(2) . . ?
C14 C15 C16 109.0(3) . . ?
C14 C15 Fe1 69.8(2) . . ?
C16 C15 Fe1 69.8(2) . . ?
C37 C38 C39 108.5(3) . . ?
C37 C38 Fe3 70.0(2) . . ?
C39 C38 Fe3 69.6(2) . . ?
C36 C35 C39 109.6(3) . . ?
C36 C35 Br3 124.8(3) . . ?
C39 C35 Br3 125.4(3) . . ?
C36 C35 Fe3 70.4(2) . . ?
C39 C35 Fe3 70.2(2) . . ?
Br3 C35 Fe3 129.94(19) . . ?
C15 C14 C13 106.7(3) . . ?
C15 C14 Fe1 69.5(2) . . ?
C13 C14 Fe1 68.9(2) . . ?
C27 C26 C25 108.7(3) . . ?
C27 C26 Fe2 69.4(2) . . ?
C25 C26 Fe2 69.1(2) . . ?
C35 C36 C37 107.1(3) . . ?
C35 C36 Fe3 69.0(2) . . ?
C37 C36 Fe3 69.7(2) . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_benzylic-ligand_renumbered
_database_code_depnum_ccdc_archive 'CCDC 1990278'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76.68 H66.82 Cl Fe3 O0 P3'
_chemical_formula_weight         1284.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   10.2357(5)
_cell_length_b                   16.1124(6)
_cell_length_c                   19.2961(7)
_cell_angle_alpha                102.741(3)
_cell_angle_beta                 96.159(3)
_cell_angle_gamma                93.096(3)
_cell_volume                     3076.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    6561
_cell_measurement_theta_min      2.5240
_cell_measurement_theta_max      28.4960

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1334
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0300
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            27216
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13989
_reflns_number_gt                10652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+1.5968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13989
_refine_ls_number_parameters     775
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.007
_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
C992 C 0.0205(11) 0.0657(6) 0.0476(6) 0.050 Uiso 0.235(3) 1 d D U P A -1
H904 H 0.051614 0.047541 0.090755 0.060 Uiso 0.235(3) 1 calc R U P A -1
H905 H 0.093357 0.098930 0.035855 0.060 Uiso 0.235(3) 1 calc R U P A -1
C993 C -0.0867(11) 0.1239(7) 0.0649(8) 0.050 Uiso 0.235(3) 1 d D U P A -1
H3 H -0.154312 0.093317 0.083281 0.060 Uiso 0.235(3) 1 calc R U P A -1
H910 H -0.126236 0.136049 0.020599 0.060 Uiso 0.235(3) 1 calc R U P A -1
C994 C -0.0482(15) 0.2074(8) 0.1175(7) 0.050 Uiso 0.235(3) 1 d D U P A -1
H909 H 0.044970 0.220935 0.120343 0.075 Uiso 0.235(3) 1 calc R U P A -1
H907 H -0.070220 0.203072 0.163787 0.075 Uiso 0.235(3) 1 calc R U P A -1
H908 H -0.094761 0.251542 0.102087 0.075 Uiso 0.235(3) 1 calc R U P A -1
C996 C 0.0947(16) -0.0584(13) -0.0483(9) 0.050 Uiso 0.235(3) 1 d D U P A -1
H902 H 0.130108 -0.025141 -0.078614 0.075 Uiso 0.235(3) 1 calc R U P A -1
H900 H 0.058456 -0.112982 -0.076793 0.075 Uiso 0.235(3) 1 calc R U P A -1
H901 H 0.163628 -0.066268 -0.013068 0.075 Uiso 0.235(3) 1 calc R U P A -1
C991 C -0.0115(14) -0.0126(8) -0.0117(7) 0.050 Uiso 0.235(3) 1 d D U P A -1
H903 H -0.060854 -0.053863 0.007263 0.060 Uiso 0.235(3) 1 calc R U P A -1
H906 H -0.071112 0.002894 -0.048467 0.060 Uiso 0.235(3) 1 calc R U P A -1
Cl1 Cl 0.02670(19) 0.22600(12) 0.10602(9) 0.0600(5) Uani 0.5 1 d . . P B 2
Cl12 Cl -0.1214(2) 0.07013(16) 0.02673(13) 0.0727(7) Uani 0.5 1 d . . P B 2
C100 C -0.0976(7) 0.1569(4) 0.1024(3) 0.0474(17) Uani 0.5 1 d . . P B 2
H912 H -0.177225 0.186935 0.103821 0.057 Uiso 0.5 1 calc R U P B 2
H911 H -0.086288 0.134207 0.144975 0.057 Uiso 0.5 1 calc R U P B 2
C13 C 0.7722(2) 0.72278(14) 0.39198(12) 0.0202(5) Uani 1 1 d . . . . .
C36 C 0.3760(2) 0.82959(13) 0.71118(11) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.7281(2) 0.77797(15) 0.34690(12) 0.0237(5) Uani 1 1 d . . . . .
H17 H 0.656558 0.763604 0.307147 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9328(2) 0.58403(14) 0.31545(12) 0.0242(5) Uani 1 1 d . . . . .
H29 H 0.963782 0.639875 0.337799 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3839(3) 0.99794(15) 0.85894(12) 0.0263(5) Uani 1 1 d . . . . .
H32 H 0.290208 1.007644 0.851812 0.032 Uiso 1 1 calc R U . . .
C47 C 0.1218(2) 0.87716(14) 0.67985(12) 0.0227(5) Uani 1 1 d . . . . .
C35 C 0.6043(2) 0.99608(15) 0.84706(12) 0.0258(5) Uani 1 1 d . . . . .
H35 H 0.689902 1.003917 0.829984 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4443(3) 0.95626(16) 0.91059(12) 0.0318(6) Uani 1 1 d . . . . .
H33 H 0.399470 0.932719 0.945260 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6531(2) 0.83707(14) 0.54882(11) 0.0205(5) Uani 1 1 d . . . . .
H12 H 0.695006 0.809822 0.585162 0.025 Uiso 1 1 calc R U . . .
C44 C 0.2287(2) 0.65053(15) 0.44586(12) 0.0267(5) Uani 1 1 d . . . . .
H44 H 0.219995 0.606562 0.404936 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6896(2) 0.92028(14) 0.53994(11) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.6050(2) 0.93405(14) 0.48072(12) 0.0217(5) Uani 1 1 d . . . . .
H9 H 0.607249 0.985697 0.461782 0.026 Uiso 1 1 calc R U . . .
C34 C 0.5798(3) 0.95500(16) 0.90313(12) 0.0304(6) Uani 1 1 d . . . . .
H34 H 0.645669 0.930316 0.931625 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0933(2) 0.95348(14) 0.72412(12) 0.0245(5) Uani 1 1 d . . . . .
H48 H 0.153035 1.001234 0.732771 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6294(2) 1.03090(13) 0.67216(11) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.573383 0.983205 0.649033 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8313(2) 1.11687(14) 0.68249(12) 0.0237(5) Uani 1 1 d . . . . .
H6 H 0.911652 1.126931 0.666228 0.028 Uiso 1 1 calc R U . . .
C58 C 1.1336(3) 1.22011(17) 0.80739(13) 0.0343(6) Uani 1 1 d . . . . .
H58 H 1.166260 1.235106 0.765452 0.041 Uiso 1 1 calc R U . . .
C42 C 0.2225(2) 0.79836(14) 0.50128(11) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.209212 0.853792 0.497133 0.024 Uiso 1 1 calc R U . . .
C38 C 0.5515(3) 0.78052(15) 0.77185(13) 0.0306(6) Uani 1 1 d . . . . .
H38 H 0.640829 0.766780 0.786678 0.037 Uiso 1 1 calc R U . . .
C55 C 0.9992(3) 1.19653(15) 0.88900(13) 0.0321(6) Uani 1 1 d . . . . .
H55 H 0.921572 1.192868 0.914128 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5916(2) 1.08734(13) 0.73104(11) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.5470(2) 0.79994(15) 0.49584(12) 0.0219(5) Uani 1 1 d . . . . .
H11 H 0.502809 0.742731 0.488952 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7445(2) 0.59848(14) 0.47218(12) 0.0221(5) Uani 1 1 d . . . . .
C16 C 0.8051(2) 0.85739(15) 0.37002(13) 0.0270(5) Uani 1 1 d . . . . .
H16 H 0.795909 0.907225 0.349058 0.032 Uiso 1 1 calc R U . . .
C63 C 1.0835(3) 1.39422(16) 0.98513(14) 0.0361(6) Uani 1 1 d . . . . .
H63 H 1.018121 1.387750 1.017528 0.043 Uiso 1 1 calc R U . . .
C60 C 1.2778(3) 1.39680(15) 0.93586(13) 0.0309(6) Uani 1 1 d . . . . .
H60 H 1.370278 1.391718 0.927988 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9649(3) 0.45145(16) 0.23707(13) 0.0333(6) Uani 1 1 d . . . . .
H27 H 1.016255 0.417710 0.207020 0.040 Uiso 1 1 calc R U . . .
C57 C 1.2103(3) 1.19171(17) 0.86185(15) 0.0397(7) Uani 1 1 d . . . . .
H57 H 1.304720 1.183527 0.864009 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4830(2) 1.02274(14) 0.81922(11) 0.0211(5) Uani 1 1 d . . . . .
C41 C 0.2560(2) 0.78254(14) 0.56881(11) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.8766(2) 0.76989(14) 0.44303(12) 0.0212(5) Uani 1 1 d . . . . .
H14 H 0.925232 0.749201 0.481580 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7960(2) 1.17399(14) 0.74092(13) 0.0251(5) Uani 1 1 d . . . . .
C37 C 0.5142(2) 0.82114(14) 0.71526(12) 0.0238(5) Uani 1 1 d . . . . .
H37 H 0.573603 0.840141 0.684244 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6763(2) 1.15857(14) 0.76453(12) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.651783 1.196709 0.803727 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7495(2) 1.04482(14) 0.64751(12) 0.0204(5) Uani 1 1 d . . . . .
C69 C 1.5704(3) 1.38135(16) 1.06192(13) 0.0326(6) Uani 1 1 d . . . . .
H69 H 1.565349 1.436218 1.089056 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0094(2) 0.53399(15) 0.27016(13) 0.0273(5) Uani 1 1 d . . . . .
H28 H 1.090651 0.556456 0.262309 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4654(2) 1.07053(14) 0.76038(12) 0.0219(5) Uani 1 1 d . . . . .
H30A H 0.401856 1.037720 0.721850 0.026 Uiso 1 1 calc R U . . .
H30B H 0.429878 1.124539 0.778774 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8108(2) 0.55224(14) 0.32796(12) 0.0219(5) Uani 1 1 d . . . . .
C40 C 0.3288(2) 0.79439(14) 0.76637(12) 0.0259(5) Uani 1 1 d . . . . .
H40 H 0.237393 0.791623 0.777007 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5178(2) 0.86025(14) 0.45361(12) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.449624 0.851741 0.412424 0.028 Uiso 1 1 calc R U . . .
C70 C 1.3371(2) 1.45408(15) 1.13582(12) 0.0254(5) Uani 1 1 d . . . . .
C54 C 1.0024(2) 1.22437(14) 0.82401(12) 0.0249(5) Uani 1 1 d . . . . .
C19 C 0.8726(2) 0.58976(14) 0.50146(13) 0.0252(5) Uani 1 1 d . . . . .
H19 H 0.941336 0.589435 0.473576 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7957(2) 0.98264(14) 0.58554(12) 0.0235(5) Uani 1 1 d . . . . .
H7A H 0.835954 1.014975 0.555408 0.028 Uiso 1 1 calc R U . . .
H7B H 0.863328 0.950901 0.604533 0.028 Uiso 1 1 calc R U . . .
C59 C 1.2202(3) 1.38018(15) 0.99614(13) 0.0288(5) Uani 1 1 d . . . . .
C71 C 1.3554(2) 1.45769(16) 1.20893(13) 0.0297(5) Uani 1 1 d . . . . .
H71 H 1.345392 1.407681 1.225049 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2088(2) 0.73313(15) 0.44028(12) 0.0261(5) Uani 1 1 d . . . . .
H43 H 0.186240 0.744792 0.395612 0.031 Uiso 1 1 calc R U . . .
C52 C 0.0291(2) 0.80742(15) 0.66666(13) 0.0268(5) Uani 1 1 d . . . . .
H52 H 0.045362 0.756296 0.636780 0.032 Uiso 1 1 calc R U . . .
C64 C 1.4588(3) 1.32462(15) 1.04535(12) 0.0284(6) Uani 1 1 d . . . . .
C23 C 0.6433(2) 0.59727(15) 0.51475(13) 0.0281(5) Uani 1 1 d . . . . .
H23 H 0.557035 0.601365 0.495832 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2615(2) 0.63341(15) 0.51268(13) 0.0256(5) Uani 1 1 d . . . . .
H45 H 0.274237 0.577817 0.516566 0.031 Uiso 1 1 calc R U . . .
C49 C -0.0228(3) 0.95899(16) 0.75528(13) 0.0305(6) Uani 1 1 d . . . . .
H49 H -0.039846 1.009976 0.785098 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4374(3) 0.76429(15) 0.80348(13) 0.0324(6) Uani 1 1 d . . . . .
H39 H 0.433774 0.737302 0.844121 0.039 Uiso 1 1 calc R U . . .
C75 C 1.3508(3) 1.52987(15) 1.11326(13) 0.0324(6) Uani 1 1 d . . . . .
H75 H 1.337595 1.528966 1.064649 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2755(2) 0.69906(14) 0.57366(12) 0.0239(5) Uani 1 1 d . . . . .
H46 H 0.298107 0.687210 0.618255 0.029 Uiso 1 1 calc R U . . .
C73 C 1.4030(3) 1.60892(17) 1.23502(14) 0.0373(6) Uani 1 1 d . . . . .
H73 H 1.425719 1.660569 1.267971 0.045 Uiso 1 1 calc R U . . .
C53 C 0.8889(2) 1.25025(15) 0.78037(14) 0.0316(6) Uani 1 1 d . . . . .
H53A H 0.921938 1.279253 0.745986 0.038 Uiso 1 1 calc R U . . .
H53B H 0.840852 1.290017 0.811508 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8958(2) 0.85229(15) 0.42917(13) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.960165 0.898195 0.456485 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7667(3) 0.46848(16) 0.29322(14) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.684880 0.445844 0.300118 0.042 Uiso 1 1 calc R U . . .
C56 C 1.1276(3) 1.17725(16) 0.91222(15) 0.0372(6) Uani 1 1 d . . . . .
H56 H 1.154054 1.157519 0.955810 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7968(3) 0.58257(16) 0.61355(14) 0.0352(6) Uani 1 1 d . . . . .
H21 H 0.814347 0.578225 0.660863 0.042 Uiso 1 1 calc R U . . .
C72 C 1.3884(3) 1.53485(18) 1.25821(13) 0.0353(6) Uani 1 1 d . . . . .
H72 H 1.400586 1.536255 1.306928 0.042 Uiso 1 1 calc R U . . .
C51 C -0.0873(2) 0.81316(16) 0.69751(14) 0.0318(6) Uani 1 1 d . . . . .
H51 H -0.148417 0.766001 0.688218 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8439(3) 0.41863(16) 0.24848(15) 0.0402(7) Uani 1 1 d . . . . .
H26 H 0.813835 0.362665 0.226009 0.048 Uiso 1 1 calc R U . . .
C65 C 1.4698(3) 1.24230(16) 1.00516(13) 0.0358(6) Uani 1 1 d . . . . .
H65 H 1.396904 1.202657 0.994472 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8984(3) 0.58158(15) 0.57153(13) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.983974 0.575429 0.590308 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6697(3) 0.58999(16) 0.58527(14) 0.0364(6) Uani 1 1 d . . . . .
H22 H 0.601406 0.590130 0.613417 0.044 Uiso 1 1 calc R U . . .
C74 C 1.3839(3) 1.60683(16) 1.16250(14) 0.0367(6) Uani 1 1 d . . . . .
H74 H 1.393398 1.657158 1.146797 0.044 Uiso 1 1 calc R U . . .
C61 C 1.1778(3) 1.42045(16) 0.88855(15) 0.0407(7) Uani 1 1 d . . . . .
H61 H 1.189461 1.434670 0.842654 0.049 Uiso 1 1 calc R U . . .
C66 C 1.5888(3) 1.21915(19) 0.98102(14) 0.0461(8) Uani 1 1 d . . . . .
H66 H 1.594822 1.164615 0.953514 0.055 Uiso 1 1 calc R U . . .
C50 C -0.1130(3) 0.88888(17) 0.74209(14) 0.0332(6) Uani 1 1 d . . . . .
H50 H -0.190778 0.892460 0.763074 0.040 Uiso 1 1 calc R U . . .
C68 C 1.6891(3) 1.35759(19) 1.03869(16) 0.0451(7) Uani 1 1 d . . . . .
H68 H 1.763269 1.396213 1.050734 0.054 Uiso 1 1 calc R U . . .
C62 C 1.0589(3) 1.41919(16) 0.91892(15) 0.0423(7) Uani 1 1 d . . . . .
H62 H 0.973408 1.432439 0.897735 0.051 Uiso 1 1 calc R U . . .
C67 C 1.6975(3) 1.2771(2) 0.99791(16) 0.0491(8) Uani 1 1 d . . . . .
H67 H 1.777068 1.261697 0.981644 0.059 Uiso 1 1 calc R U . . .
P2 P 0.28200(6) 0.87481(4) 0.64516(3) 0.01947(12) Uani 1 1 d . . . . .
P1 P 0.69802(6) 0.61563(4) 0.38212(3) 0.02202(13) Uani 1 1 d . . . . .
P3 P 1.29746(7) 1.34939(4) 1.07460(3) 0.02840(15) Uani 1 1 d . . . . .
Fe1 Fe 0.70844(3) 0.83122(2) 0.44997(2) 0.01718(8) Uani 1 1 d . . . . .
Fe2 Fe 0.46942(3) 0.89237(2) 0.80965(2) 0.02089(8) Uani 1 1 d . . . . .
Fe3 Fe 1.12954(3) 1.30146(2) 0.90363(2) 0.02341(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C992 C993 1.4990(14) . ?
C992 C991 1.4992(14) . ?
C993 C994 1.4991(10) . ?
C996 C991 1.4989(14) . ?
Cl1 C100 1.629(7) . ?
Cl12 C100 1.770(6) . ?
C13 C14 1.430(3) . ?
C13 C17 1.432(3) . ?
C13 P1 1.810(2) . ?
C13 Fe1 2.037(2) . ?
C36 C37 1.424(3) . ?
C36 C40 1.427(3) . ?
C36 P2 1.817(2) . ?
C36 Fe2 2.051(2) . ?
C17 C16 1.422(3) . ?
C17 Fe1 2.021(2) . ?
C29 C24 1.389(3) . ?
C29 C28 1.390(3) . ?
C32 C31 1.426(3) . ?
C32 C33 1.426(3) . ?
C32 Fe2 2.047(2) . ?
C47 C52 1.391(3) . ?
C47 C48 1.399(3) . ?
C47 P2 1.836(2) . ?
C35 C34 1.424(3) . ?
C35 C31 1.425(3) . ?
C35 Fe2 2.055(2) . ?
C33 C34 1.411(4) . ?
C33 Fe2 2.043(2) . ?
C12 C11 1.415(3) . ?
C12 C8 1.424(3) . ?
C12 Fe1 2.031(2) . ?
C44 C43 1.383(3) . ?
C44 C45 1.388(3) . ?
C8 C9 1.423(3) . ?
C8 C7 1.500(3) . ?
C8 Fe1 2.028(2) . ?
C9 C10 1.412(3) . ?
C9 Fe1 2.027(2) . ?
C34 Fe2 2.046(2) . ?
C48 C49 1.386(3) . ?
C2 C1 1.389(3) . ?
C2 C3 1.394(3) . ?
C6 C5 1.383(3) . ?
C6 C1 1.390(3) . ?
C58 C57 1.415(4) . ?
C58 C54 1.416(3) . ?
C58 Fe3 2.029(2) . ?
C42 C43 1.383(3) . ?
C42 C41 1.393(3) . ?
C38 C39 1.412(4) . ?
C38 C37 1.421(3) . ?
C38 Fe2 2.050(2) . ?
C55 C56 1.415(4) . ?
C55 C54 1.425(3) . ?
C55 Fe3 2.045(2) . ?
C3 C4 1.390(3) . ?
C3 C30 1.500(3) . ?
C11 C10 1.423(3) . ?
C11 Fe1 2.046(2) . ?
C18 C23 1.391(3) . ?
C18 C19 1.398(3) . ?
C18 P1 1.836(2) . ?
C16 C15 1.412(3) . ?
C16 Fe1 2.026(2) . ?
C63 C62 1.423(4) . ?
C63 C59 1.431(4) . ?
C63 Fe3 2.032(2) . ?
C60 C61 1.421(4) . ?
C60 C59 1.428(3) . ?
C60 Fe3 2.043(2) . ?
C27 C28 1.371(3) . ?
C27 C26 1.379(4) . ?
C57 C56 1.404(4) . ?
C57 Fe3 2.033(2) . ?
C31 C30 1.507(3) . ?
C31 Fe2 2.063(2) . ?
C41 C46 1.392(3) . ?
C41 P2 1.833(2) . ?
C14 C15 1.419(3) . ?
C14 Fe1 2.032(2) . ?
C5 C4 1.381(3) . ?
C5 C53 1.516(3) . ?
C37 Fe2 2.039(2) . ?
C1 C7 1.517(3) . ?
C69 C68 1.384(4) . ?
C69 C64 1.386(4) . ?
C24 C25 1.394(3) . ?
C24 P1 1.840(2) . ?
C40 C39 1.423(3) . ?
C40 Fe2 2.044(2) . ?
C10 Fe1 2.036(2) . ?
C70 C75 1.389(3) . ?
C70 C71 1.391(3) . ?
C70 P3 1.830(2) . ?
C54 C53 1.493(3) . ?
C54 Fe3 2.037(2) . ?
C19 C20 1.386(3) . ?
C59 P3 1.811(2) . ?
C59 Fe3 2.043(2) . ?
C71 C72 1.389(3) . ?
C52 C51 1.386(3) . ?
C64 C65 1.398(3) . ?
C64 P3 1.838(3) . ?
C23 C22 1.390(3) . ?
C45 C46 1.387(3) . ?
C49 C50 1.380(4) . ?
C39 Fe2 2.047(2) . ?
C75 C74 1.386(3) . ?
C73 C72 1.370(4) . ?
C73 C74 1.385(4) . ?
C15 Fe1 2.027(2) . ?
C25 C26 1.387(4) . ?
C56 Fe3 2.043(3) . ?
C21 C22 1.378(4) . ?
C21 C20 1.384(4) . ?
C51 C50 1.385(3) . ?
C65 C66 1.390(4) . ?
C61 C62 1.407(4) . ?
C61 Fe3 2.044(3) . ?
C66 C67 1.376(4) . ?
C68 C67 1.373(4) . ?
C62 Fe3 2.038(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C993 C992 C991 118.1(10) . . ?
C992 C993 C994 117.1(10) . . ?
C996 C991 C992 121.4(13) . . ?
Cl1 C100 Cl12 116.3(4) . . ?
C14 C13 C17 106.96(19) . . ?
C14 C13 P1 130.15(17) . . ?
C17 C13 P1 122.86(17) . . ?
C14 C13 Fe1 69.26(12) . . ?
C17 C13 Fe1 68.74(12) . . ?
P1 C13 Fe1 125.61(11) . . ?
C37 C36 C40 107.1(2) . . ?
C37 C36 P2 124.69(17) . . ?
C40 C36 P2 128.18(18) . . ?
C37 C36 Fe2 69.19(13) . . ?
C40 C36 Fe2 69.33(13) . . ?
P2 C36 Fe2 127.78(11) . . ?
C16 C17 C13 108.3(2) . . ?
C16 C17 Fe1 69.63(13) . . ?
C13 C17 Fe1 69.92(12) . . ?
C24 C29 C28 121.3(2) . . ?
C31 C32 C33 108.4(2) . . ?
C31 C32 Fe2 70.32(13) . . ?
C33 C32 Fe2 69.42(14) . . ?
C52 C47 C48 118.1(2) . . ?
C52 C47 P2 124.26(18) . . ?
C48 C47 P2 117.58(18) . . ?
C34 C35 C31 108.5(2) . . ?
C34 C35 Fe2 69.34(14) . . ?
C31 C35 Fe2 70.06(13) . . ?
C34 C33 C32 108.0(2) . . ?
C34 C33 Fe2 69.94(14) . . ?
C32 C33 Fe2 69.76(13) . . ?
C11 C12 C8 108.55(19) . . ?
C11 C12 Fe1 70.26(12) . . ?
C8 C12 Fe1 69.35(12) . . ?
C43 C44 C45 119.8(2) . . ?
C9 C8 C12 107.34(19) . . ?
C9 C8 C7 126.3(2) . . ?
C12 C8 C7 126.3(2) . . ?
C9 C8 Fe1 69.42(12) . . ?
C12 C8 Fe1 69.59(12) . . ?
C7 C8 Fe1 127.16(15) . . ?
C10 C9 C8 108.2(2) . . ?
C10 C9 Fe1 69.98(12) . . ?
C8 C9 Fe1 69.49(12) . . ?
C33 C34 C35 108.0(2) . . ?
C33 C34 Fe2 69.67(14) . . ?
C35 C34 Fe2 70.04(13) . . ?
C49 C48 C47 121.0(2) . . ?
C1 C2 C3 121.0(2) . . ?
C5 C6 C1 121.6(2) . . ?
C57 C58 C54 108.7(2) . . ?
C57 C58 Fe3 69.75(14) . . ?
C54 C58 Fe3 69.94(13) . . ?
C43 C42 C41 121.2(2) . . ?
C39 C38 C37 107.9(2) . . ?
C39 C38 Fe2 69.73(14) . . ?
C37 C38 Fe2 69.27(13) . . ?
C56 C55 C54 108.6(2) . . ?
C56 C55 Fe3 69.68(15) . . ?
C54 C55 Fe3 69.29(14) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 C30 119.92(19) . . ?
C2 C3 C30 121.41(19) . . ?
C12 C11 C10 107.6(2) . . ?
C12 C11 Fe1 69.13(12) . . ?
C10 C11 Fe1 69.19(12) . . ?
C23 C18 C19 118.3(2) . . ?
C23 C18 P1 116.35(17) . . ?
C19 C18 P1 125.28(18) . . ?
C15 C16 C17 108.0(2) . . ?
C15 C16 Fe1 69.63(13) . . ?
C17 C16 Fe1 69.23(13) . . ?
C62 C63 C59 108.1(3) . . ?
C62 C63 Fe3 69.79(15) . . ?
C59 C63 Fe3 69.89(14) . . ?
C61 C60 C59 108.6(2) . . ?
C61 C60 Fe3 69.70(15) . . ?
C59 C60 Fe3 69.58(14) . . ?
C28 C27 C26 119.8(2) . . ?
C56 C57 C58 108.1(2) . . ?
C56 C57 Fe3 70.26(14) . . ?
C58 C57 Fe3 69.46(14) . . ?
C35 C31 C32 107.1(2) . . ?
C35 C31 C30 125.8(2) . . ?
C32 C31 C30 127.1(2) . . ?
C35 C31 Fe2 69.45(13) . . ?
C32 C31 Fe2 69.09(13) . . ?
C30 C31 Fe2 127.95(15) . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 P2 124.17(17) . . ?
C42 C41 P2 117.34(16) . . ?
C15 C14 C13 108.3(2) . . ?
C15 C14 Fe1 69.33(13) . . ?
C13 C14 Fe1 69.59(12) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 C53 120.3(2) . . ?
C6 C5 C53 120.9(2) . . ?
C38 C37 C36 108.5(2) . . ?
C38 C37 Fe2 70.06(13) . . ?
C36 C37 Fe2 70.06(13) . . ?
C5 C4 C3 121.5(2) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 C7 122.2(2) . . ?
C6 C1 C7 119.3(2) . . ?
C68 C69 C64 121.0(3) . . ?
C27 C28 C29 119.9(2) . . ?
C3 C30 C31 112.86(19) . . ?
C29 C24 C25 117.9(2) . . ?
C29 C24 P1 124.32(17) . . ?
C25 C24 P1 117.58(18) . . ?
C39 C40 C36 108.3(2) . . ?
C39 C40 Fe2 69.78(14) . . ?
C36 C40 Fe2 69.87(13) . . ?
C9 C10 C11 108.3(2) . . ?
C9 C10 Fe1 69.34(12) . . ?
C11 C10 Fe1 70.00(12) . . ?
C75 C70 C71 118.3(2) . . ?
C75 C70 P3 123.63(18) . . ?
C71 C70 P3 118.05(18) . . ?
C58 C54 C55 106.6(2) . . ?
C58 C54 C53 126.4(2) . . ?
C55 C54 C53 126.9(2) . . ?
C58 C54 Fe3 69.31(14) . . ?
C55 C54 Fe3 69.87(14) . . ?
C53 C54 Fe3 127.22(16) . . ?
C20 C19 C18 120.8(2) . . ?
C8 C7 C1 114.87(19) . . ?
C60 C59 C63 106.9(2) . . ?
C60 C59 P3 129.3(2) . . ?
C63 C59 P3 123.8(2) . . ?
C60 C59 Fe3 69.52(13) . . ?
C63 C59 Fe3 69.00(14) . . ?
P3 C59 Fe3 127.39(13) . . ?
C72 C71 C70 121.0(2) . . ?
C44 C43 C42 119.8(2) . . ?
C51 C52 C47 120.8(2) . . ?
C69 C64 C65 118.2(3) . . ?
C69 C64 P3 124.37(19) . . ?
C65 C64 P3 117.5(2) . . ?
C22 C23 C18 120.7(2) . . ?
C46 C45 C44 120.1(2) . . ?
C50 C49 C48 120.0(2) . . ?
C38 C39 C40 108.1(2) . . ?
C38 C39 Fe2 69.93(14) . . ?
C40 C39 Fe2 69.52(13) . . ?
C74 C75 C70 120.6(2) . . ?
C45 C46 C41 120.7(2) . . ?
C72 C73 C74 120.0(2) . . ?
C54 C53 C5 111.7(2) . . ?
C16 C15 C14 108.5(2) . . ?
C16 C15 Fe1 69.60(13) . . ?
C14 C15 Fe1 69.76(12) . . ?
C26 C25 C24 120.6(2) . . ?
C57 C56 C55 107.9(2) . . ?
C57 C56 Fe3 69.45(15) . . ?
C55 C56 Fe3 69.82(14) . . ?
C22 C21 C20 120.0(2) . . ?
C73 C72 C71 120.0(2) . . ?
C50 C51 C52 120.2(2) . . ?
C27 C26 C25 120.5(2) . . ?
C66 C65 C64 120.6(3) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C22 C23 120.2(2) . . ?
C73 C74 C75 120.1(3) . . ?
C62 C61 C60 108.0(2) . . ?
C62 C61 Fe3 69.62(16) . . ?
C60 C61 Fe3 69.59(14) . . ?
C67 C66 C65 119.9(3) . . ?
C49 C50 C51 119.8(2) . . ?
C67 C68 C69 120.1(3) . . ?
C61 C62 C63 108.4(2) . . ?
C61 C62 Fe3 70.06(15) . . ?
C63 C62 Fe3 69.27(14) . . ?
C68 C67 C66 120.2(3) . . ?
C36 P2 C41 100.62(10) . . ?
C36 P2 C47 99.79(10) . . ?
C41 P2 C47 102.78(10) . . ?
C13 P1 C18 100.75(10) . . ?
C13 P1 C24 101.25(10) . . ?
C18 P1 C24 103.27(10) . . ?
C59 P3 C70 100.63(11) . . ?
C59 P3 C64 99.71(11) . . ?
C70 P3 C64 101.70(11) . . ?
C17 Fe1 C16 41.14(9) . . ?
C17 Fe1 C15 69.00(10) . . ?
C16 Fe1 C15 40.77(10) . . ?
C17 Fe1 C9 123.84(9) . . ?
C16 Fe1 C9 104.94(9) . . ?
C15 Fe1 C9 117.92(9) . . ?
C17 Fe1 C8 160.69(9) . . ?
C16 Fe1 C8 122.80(9) . . ?
C15 Fe1 C8 105.43(9) . . ?
C9 Fe1 C8 41.09(9) . . ?
C17 Fe1 C12 156.87(9) . . ?
C16 Fe1 C12 161.23(10) . . ?
C15 Fe1 C12 125.16(10) . . ?
C9 Fe1 C12 68.82(9) . . ?
C8 Fe1 C12 41.06(9) . . ?
C17 Fe1 C14 69.16(9) . . ?
C16 Fe1 C14 68.93(9) . . ?
C15 Fe1 C14 40.92(9) . . ?
C9 Fe1 C14 153.79(9) . . ?
C8 Fe1 C14 119.49(9) . . ?
C12 Fe1 C14 108.42(9) . . ?
C17 Fe1 C10 107.36(9) . . ?
C16 Fe1 C10 119.00(10) . . ?
C15 Fe1 C10 153.29(9) . . ?
C9 Fe1 C10 40.68(9) . . ?
C8 Fe1 C10 68.85(9) . . ?
C12 Fe1 C10 68.53(9) . . ?
C14 Fe1 C10 164.59(9) . . ?
C17 Fe1 C13 41.34(9) . . ?
C16 Fe1 C13 69.43(9) . . ?
C15 Fe1 C13 69.24(9) . . ?
C9 Fe1 C13 162.57(9) . . ?
C8 Fe1 C13 155.75(9) . . ?
C12 Fe1 C13 121.62(9) . . ?
C14 Fe1 C13 41.15(9) . . ?
C10 Fe1 C13 126.49(9) . . ?
C17 Fe1 C11 121.42(10) . . ?
C16 Fe1 C11 155.36(10) . . ?
C15 Fe1 C11 163.46(10) . . ?
C9 Fe1 C11 68.70(9) . . ?
C8 Fe1 C11 68.90(9) . . ?
C12 Fe1 C11 40.61(9) . . ?
C14 Fe1 C11 127.19(9) . . ?
C10 Fe1 C11 40.81(9) . . ?
C13 Fe1 C11 109.18(9) . . ?
C37 Fe2 C33 172.36(10) . . ?
C37 Fe2 C40 68.35(10) . . ?
C33 Fe2 C40 113.69(10) . . ?
C37 Fe2 C34 133.78(10) . . ?
C33 Fe2 C34 40.39(10) . . ?
C40 Fe2 C34 143.42(10) . . ?
C37 Fe2 C39 68.23(10) . . ?
C33 Fe2 C39 108.16(10) . . ?
C40 Fe2 C39 40.70(9) . . ?
C34 Fe2 C39 112.44(10) . . ?
C37 Fe2 C32 146.38(9) . . ?
C33 Fe2 C32 40.82(10) . . ?
C40 Fe2 C32 110.27(10) . . ?
C34 Fe2 C32 68.24(10) . . ?
C39 Fe2 C32 133.87(10) . . ?
C37 Fe2 C38 40.68(9) . . ?
C33 Fe2 C38 132.34(10) . . ?
C40 Fe2 C38 68.23(10) . . ?
C34 Fe2 C38 108.28(10) . . ?
C39 Fe2 C38 40.34(10) . . ?
C32 Fe2 C38 172.49(10) . . ?
C37 Fe2 C36 40.75(9) . . ?
C33 Fe2 C36 145.29(10) . . ?
C40 Fe2 C36 40.79(9) . . ?
C34 Fe2 C36 174.20(10) . . ?
C39 Fe2 C36 68.60(9) . . ?
C32 Fe2 C36 115.49(9) . . ?
C38 Fe2 C36 68.56(9) . . ?
C37 Fe2 C35 110.49(10) . . ?
C33 Fe2 C35 68.09(10) . . ?
C40 Fe2 C35 175.29(9) . . ?
C34 Fe2 C35 40.63(9) . . ?
C39 Fe2 C35 143.63(10) . . ?
C32 Fe2 C35 67.97(10) . . ?
C38 Fe2 C35 114.11(10) . . ?
C36 Fe2 C35 135.45(9) . . ?
C37 Fe2 C31 115.61(9) . . ?
C33 Fe2 C31 68.57(9) . . ?
C40 Fe2 C31 135.41(9) . . ?
C34 Fe2 C31 68.49(10) . . ?
C39 Fe2 C31 174.18(10) . . ?
C32 Fe2 C31 40.60(9) . . ?
C38 Fe2 C31 145.38(10) . . ?
C36 Fe2 C31 111.10(9) . . ?
C35 Fe2 C31 40.50(9) . . ?
C58 Fe3 C63 164.38(11) . . ?
C58 Fe3 C57 40.79(11) . . ?
C63 Fe3 C57 154.04(11) . . ?
C58 Fe3 C54 40.75(10) . . ?
C63 Fe3 C54 127.27(10) . . ?
C57 Fe3 C54 68.86(10) . . ?
C58 Fe3 C62 125.52(11) . . ?
C63 Fe3 C62 40.94(11) . . ?
C57 Fe3 C62 163.84(13) . . ?
C54 Fe3 C62 105.91(10) . . ?
C58 Fe3 C60 117.17(11) . . ?
C63 Fe3 C60 68.61(11) . . ?
C57 Fe3 C60 108.18(11) . . ?
C54 Fe3 C60 149.89(10) . . ?
C62 Fe3 C60 68.21(11) . . ?
C58 Fe3 C56 68.18(11) . . ?
C63 Fe3 C56 120.69(12) . . ?
C57 Fe3 C56 40.30(11) . . ?
C54 Fe3 C56 68.84(10) . . ?
C62 Fe3 C56 153.71(13) . . ?
C60 Fe3 C56 129.30(11) . . ?
C58 Fe3 C59 152.06(11) . . ?
C63 Fe3 C59 41.11(10) . . ?
C57 Fe3 C59 119.39(11) . . ?
C54 Fe3 C59 166.81(10) . . ?
C62 Fe3 C59 68.96(10) . . ?
C60 Fe3 C59 40.90(10) . . ?
C56 Fe3 C59 110.04(10) . . ?
C58 Fe3 C61 105.67(11) . . ?
C63 Fe3 C61 68.58(12) . . ?
C57 Fe3 C61 126.81(13) . . ?
C54 Fe3 C61 115.58(10) . . ?
C62 Fe3 C61 40.32(12) . . ?
C60 Fe3 C61 40.71(10) . . ?
C56 Fe3 C61 165.68(13) . . ?
C59 Fe3 C61 68.93(10) . . ?
C58 Fe3 C55 67.99(10) . . ?
C63 Fe3 C55 109.50(11) . . ?
C57 Fe3 C55 67.94(11) . . ?
C54 Fe3 C55 40.85(9) . . ?
C62 Fe3 C55 118.77(12) . . ?
C60 Fe3 C55 167.90(10) . . ?
C56 Fe3 C55 40.50(11) . . ?
C59 Fe3 C55 129.94(10) . . ?
C61 Fe3 C55 150.83(11) . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_P1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1990279'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H55 Au3 Cl6 Fe3 N3 P3'
_chemical_formula_weight         2002.23

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.8526(4)
_cell_length_b                   10.9313(4)
_cell_length_c                   18.7740(12)
_cell_angle_alpha                92.519(4)
_cell_angle_beta                 103.594(5)
_cell_angle_gamma                95.610(3)
_cell_volume                     1951.25(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    130
_cell_measurement_reflns_used    7312
_cell_measurement_theta_min      2.6510
_cell_measurement_theta_max      28.7430

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    6.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            26496
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         30.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             19012
_reflns_number_gt                15100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.684
_reflns_Friedel_fraction_full    0.891

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The poor crystal quality presumably causes the large residual electron densities
around the gold atoms. Despite numerous attempts, we were not able to grow
crystals of better quality. However, the data are still sufficient to unambigously 
prove the chemical structure of the given compound.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4918 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.008(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19012
_refine_ls_number_parameters     813
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.204(2) 0.8516(14) 0.2633(11) 0.034(4) Uani 1 1 d . . . . .
C2 C 0.1369(17) 0.8480(14) 0.1412(10) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.3651(17) 0.8994(13) 0.2001(10) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.168(2) 0.842(2) 0.3385(11) 0.043(4) Uani 1 1 d . U . . .
C5 C 0.278(2) 0.8586(15) 0.4066(9) 0.033(4) Uani 1 1 d . U . . .
H22 H 0.3793 0.8607 0.4123 0.040 Uiso 1 1 calc R U . . .
C6 C 0.204(2) 0.8640(16) 0.4627(10) 0.035(4) Uani 1 1 d . U . . .
H44 H 0.2470 0.8752 0.5156 0.042 Uiso 1 1 calc R U . . .
C7 C 0.058(2) 0.8528(17) 0.4291(11) 0.039(4) Uani 1 1 d . U . . .
H28 H -0.0163 0.8573 0.4555 0.047 Uiso 1 1 calc R U . . .
C8 C 0.035(2) 0.8401(16) 0.3503(12) 0.041(4) Uani 1 1 d . U . . .
H100 H -0.0547 0.8304 0.3135 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1394(18) 1.1656(17) 0.4393(9) 0.032(4) Uani 1 1 d . . . . .
C10 C 0.054(3) 1.1534(17) 0.3672(12) 0.046(5) Uani 1 1 d . . . . .
H71 H -0.0478 1.1544 0.3526 0.056 Uiso 1 1 calc R U . . .
C11 C 0.147(2) 1.1376(16) 0.3193(9) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.1177 1.1233 0.2657 0.043 Uiso 1 1 calc R U . . .
C12 C 0.289(2) 1.1417(16) 0.3627(10) 0.041(5) Uani 1 1 d . . . . .
H17 H 0.3726 1.1325 0.3443 0.049 Uiso 1 1 calc R U . . .
C13 C 0.284(2) 1.1626(17) 0.4396(11) 0.038(4) Uani 1 1 d . . . . .
H51 H 0.3635 1.1709 0.4826 0.045 Uiso 1 1 calc R U . . .
C14 C 0.176(3) 1.117(2) 0.5926(11) 0.048(5) Uani 1 1 d . U . . .
C15 C 0.312(2) 1.159(2) 0.6242(11) 0.045(4) Uani 1 1 d . U . . .
H77 H 0.3539 1.2321 0.6108 0.054 Uiso 1 1 calc R U . . .
C16 C 0.386(3) 1.092(2) 0.6764(12) 0.064(6) Uani 1 1 d . U . . .
H21 H 0.4790 1.1205 0.6984 0.076 Uiso 1 1 calc R U . . .
C17 C 0.332(3) 0.988(2) 0.6975(12) 0.064(6) Uani 1 1 d . U . . .
H24 H 0.3865 0.9453 0.7334 0.077 Uiso 1 1 calc R U . . .
C18 C 0.197(4) 0.945(2) 0.6657(13) 0.067(6) Uani 1 1 d . U . . .
H18 H 0.1625 0.8709 0.6811 0.081 Uiso 1 1 calc R U . . .
C19 C 0.107(3) 1.000(2) 0.6127(11) 0.055(5) Uani 1 1 d . U . . .
H74 H 0.0142 0.9689 0.5920 0.066 Uiso 1 1 calc R U . . .
C20 C 0.111(3) 1.3560(16) 0.5442(11) 0.048(5) Uani 1 1 d . U . . .
C21 C 0.091(3) 1.403(2) 0.6064(12) 0.065(6) Uani 1 1 d . U . . .
H202 H 0.0600 1.3492 0.6376 0.078 Uiso 1 1 calc R U . . .
C22 C 0.111(4) 1.525(2) 0.6280(15) 0.080(7) Uani 1 1 d . U . . .
H902 H 0.0971 1.5523 0.6730 0.097 Uiso 1 1 calc R U . . .
C23 C 0.154(4) 1.607(2) 0.5813(17) 0.090(7) Uani 1 1 d . U . . .
H901 H 0.1731 1.6908 0.5958 0.108 Uiso 1 1 calc R U . . .
C24 C 0.169(4) 1.564(2) 0.5119(18) 0.091(8) Uani 1 1 d . U . . .
H900 H 0.1880 1.6180 0.4776 0.109 Uiso 1 1 calc R U . . .
C25 C 0.154(4) 1.435(2) 0.4972(16) 0.074(6) Uani 1 1 d . U . . .
H200 H 0.1731 1.4026 0.4545 0.089 Uiso 1 1 calc R U . . .
C26 C 0.0282(17) 0.8269(14) 0.0730(10) 0.026(3) Uani 1 1 d . . . . .
C27 C -0.123(2) 0.8010(15) 0.0658(12) 0.035(4) Uani 1 1 d . . . . .
H14 H -0.1715 0.8009 0.1056 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1843(19) 0.7791(16) -0.0091(10) 0.033(4) Uani 1 1 d . . . . .
H63 H -0.2851 0.7581 -0.0306 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0793(18) 0.7915(15) -0.0499(11) 0.031(4) Uani 1 1 d . . . . .
H27 H -0.0942 0.7807 -0.1034 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0526(17) 0.8171(13) 0.0027(8) 0.024(3) Uani 1 1 d . . . . .
H103 H 0.1449 0.8278 -0.0088 0.028 Uiso 1 1 calc R U . . .
C31 C -0.0513(19) 0.4881(13) -0.0294(8) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.0784(19) 0.5189(15) 0.0228(10) 0.030(4) Uani 1 1 d . . . . .
H121 H 0.1710 0.5279 0.0117 0.036 Uiso 1 1 calc R U . . .
C33 C 0.053(2) 0.5332(15) 0.0949(10) 0.035(4) Uani 1 1 d . . . . .
H43 H 0.1230 0.5537 0.1414 0.043 Uiso 1 1 calc R U . . .
C34 C -0.091(2) 0.5107(16) 0.0851(11) 0.039(5) Uani 1 1 d . . . . .
H30 H -0.1406 0.5169 0.1246 0.047 Uiso 1 1 calc R U . . .
C35 C -0.160(2) 0.4865(14) 0.0087(10) 0.032(4) Uani 1 1 d . . . . .
H37 H -0.2613 0.4681 -0.0126 0.039 Uiso 1 1 calc R U . . .
C36 C -0.243(3) 0.4630(15) -0.1661(9) 0.041(5) Uani 1 1 d . . . . .
C37 C -0.348(2) 0.3644(19) -0.1613(11) 0.042(5) Uani 1 1 d . . . . .
H137 H -0.3181 0.2976 -0.1353 0.050 Uiso 1 1 calc R U . . .
C38 C -0.490(2) 0.362(2) -0.1922(11) 0.050(6) Uani 1 1 d . . . . .
H36 H -0.5496 0.2912 -0.1906 0.059 Uiso 1 1 calc R U . . .
C39 C -0.541(3) 0.459(3) -0.2244(15) 0.078(10) Uani 1 1 d . . . . .
H33 H -0.6379 0.4601 -0.2402 0.094 Uiso 1 1 calc R U . . .
C40 C -0.442(3) 0.565(2) -0.2348(12) 0.052(6) Uani 1 1 d . . . . .
H32 H -0.4746 0.6299 -0.2618 0.063 Uiso 1 1 calc R U . . .
C41 C -0.317(3) 0.564(2) -0.2064(14) 0.063(7) Uani 1 1 d . . . . .
H12 H -0.2588 0.6342 -0.2104 0.076 Uiso 1 1 calc R U . . .
C42 C -0.0295(17) 0.3077(16) -0.1413(10) 0.032(4) Uani 1 1 d . . . . .
C43 C 0.018(3) 0.277(2) -0.2050(13) 0.060(7) Uani 1 1 d . . . . .
H108 H 0.0348 0.3359 -0.2367 0.072 Uiso 1 1 calc R U . . .
C44 C 0.038(3) 0.152(2) -0.2184(13) 0.068(8) Uani 1 1 d . . . . .
H203 H 0.0629 0.1277 -0.2613 0.082 Uiso 1 1 calc R U . . .
C45 C 0.021(3) 0.063(2) -0.1658(13) 0.057(6) Uani 1 1 d . . . . .
H199 H 0.0371 -0.0181 -0.1742 0.068 Uiso 1 1 calc R U . . .
C46 C -0.0179(19) 0.0974(16) -0.1049(11) 0.036(4) Uani 1 1 d . . . . .
H177 H -0.0297 0.0384 -0.0720 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0416(16) 0.2192(14) -0.0888(11) 0.029(4) Uani 1 1 d . . . . .
H10 H -0.0645 0.2416 -0.0450 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5100(17) 0.9371(15) 0.1961(11) 0.031(4) Uani 1 1 d . . . . .
C49 C 0.5593(16) 0.9614(13) 0.1320(9) 0.023(3) Uani 1 1 d . . . . .
H72 H 0.4999 0.9613 0.0821 0.028 Uiso 1 1 calc R U . . .
C50 C 0.7052(16) 0.9883(15) 0.1518(11) 0.031(4) Uani 1 1 d . . . . .
H18B H 0.7650 1.0099 0.1182 0.037 Uiso 1 1 calc R U . . .
C51 C 0.7522(19) 0.9795(16) 0.2280(10) 0.033(4) Uani 1 1 d . . . . .
H20 H 0.8499 0.9931 0.2569 0.039 Uiso 1 1 calc R U . . .
C52 C 0.6313(17) 0.9505(14) 0.2557(10) 0.028(3) Uani 1 1 d . . . . .
H86 H 0.6316 0.9392 0.3073 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5313(16) 1.2629(14) 0.1634(9) 0.023(3) Uani 1 1 d . . . . .
C54 C 0.6805(18) 1.2819(15) 0.1816(10) 0.029(4) Uani 1 1 d . . . . .
H16 H 0.7392 1.3001 0.1470 0.035 Uiso 1 1 calc R U . . .
C55 C 0.7297(19) 1.2691(15) 0.2565(11) 0.038(4) Uani 1 1 d . . . . .
H19 H 0.8285 1.2775 0.2837 0.046 Uiso 1 1 calc R U . . .
C56 C 0.609(2) 1.2433(16) 0.2873(10) 0.037(4) Uani 1 1 d . . . . .
H23 H 0.6111 1.2301 0.3388 0.045 Uiso 1 1 calc R U . . .
C57 C 0.490(2) 1.2391(16) 0.2303(10) 0.032(4) Uani 1 1 d . . . . .
H34 H 0.3928 1.2216 0.2348 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4568(17) 1.1652(14) 0.0076(10) 0.028(3) Uani 1 1 d . U . . .
C59 C 0.5905(18) 1.1718(16) -0.0017(10) 0.032(3) Uani 1 1 d . U . . .
H101 H 0.6575 1.2348 0.0231 0.039 Uiso 1 1 calc R U . . .
C60 C 0.627(2) 1.0860(16) -0.0476(11) 0.039(4) Uani 1 1 d . U . . .
H75 H 0.7192 1.0846 -0.0512 0.047 Uiso 1 1 calc R U . . .
C61 C 0.515(2) 0.9979(18) -0.0899(12) 0.043(4) Uani 1 1 d . U . . .
H169 H 0.5347 0.9401 -0.1228 0.051 Uiso 1 1 calc R U . . .
C62 C 0.376(3) 0.9979(19) -0.0825(12) 0.048(4) Uani 1 1 d . U . . .
H114 H 0.3045 0.9423 -0.1110 0.058 Uiso 1 1 calc R U . . .
C63 C 0.350(2) 1.0787(16) -0.0343(10) 0.035(3) Uani 1 1 d . U . . .
H25 H 0.2591 1.0782 -0.0280 0.042 Uiso 1 1 calc R U . . .
C64 C 0.4420(16) 1.4250(14) 0.0500(11) 0.027(4) Uani 1 1 d . . . . .
C65 C 0.477(2) 1.5186(16) 0.1043(13) 0.049(5) Uani 1 1 d . . . . .
H13 H 0.4941 1.5011 0.1534 0.059 Uiso 1 1 calc R U . . .
C66 C 0.487(3) 1.6407(19) 0.0851(14) 0.053(6) Uani 1 1 d . . . . .
H39 H 0.5080 1.7047 0.1216 0.064 Uiso 1 1 calc R U . . .
C67 C 0.466(2) 1.6666(19) 0.0133(13) 0.048(5) Uani 1 1 d . . . . .
H130 H 0.4801 1.7478 0.0015 0.057 Uiso 1 1 calc R U . . .
C68 C 0.423(2) 1.5716(17) -0.0436(12) 0.041(5) Uani 1 1 d . . . . .
H11 H 0.3986 1.5888 -0.0928 0.049 Uiso 1 1 calc R U . . .
C69 C 0.418(2) 1.4473(18) -0.0217(13) 0.045(5) Uani 1 1 d . . . . .
H83 H 0.3979 1.3818 -0.0572 0.053 Uiso 1 1 calc R U . . .
C200 C 0.672(3) 0.849(3) 0.613(2) 0.102(13) Uani 1 1 d . . . . .
H270 H 0.6645 0.9112 0.5766 0.122 Uiso 1 1 calc R U . . .
N1 N 0.1012(16) 0.8330(12) 0.2052(8) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.2668(15) 0.8867(11) 0.1359(8) 0.026(3) Uani 1 1 d . . . . .
N3 N 0.3376(14) 0.8825(13) 0.2640(8) 0.030(3) Uani 1 1 d . . . . .
P1 P 0.0688(6) 1.1900(4) 0.5180(3) 0.0350(10) Uani 1 1 d . . . . .
P2 P -0.0696(5) 0.4641(4) -0.1267(2) 0.0266(9) Uani 1 1 d . . . . .
P3 P 0.4091(4) 1.2678(4) 0.0762(2) 0.0216(8) Uani 1 1 d . . . . .
Cl1 Cl -0.3916(7) 1.0460(8) 0.4667(4) 0.074(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2366(6) 0.7311(5) -0.2030(3) 0.0465(14) Uani 0.937(3) 1 d . . P . .
Cl3 Cl -0.0271(5) 1.1791(5) 0.1099(3) 0.0402(11) Uani 1 1 d . . . . .
Cl4 Cl -0.051(6) 0.754(5) -0.257(3) 0.015(7) Uani 0.063(3) 1 d . U P . .
Cl20 Cl 0.5193(9) 0.7716(8) 0.6015(6) 0.093(3) Uani 1 1 d . . . . .
Cl21 Cl 0.7988(14) 0.7530(14) 0.5986(14) 0.204(9) Uani 1 1 d . . . . .
Cl22 Cl 0.7340(18) 0.9245(16) 0.6998(12) 0.244(12) Uani 1 1 d . . . . .
Fe1 Fe 0.1610(3) 1.0024(2) 0.39296(13) 0.0283(5) Uani 1 1 d . . . . .
Fe2 Fe -0.0458(2) 0.65517(19) 0.02416(12) 0.0218(5) Uani 1 1 d . . . . .
Fe3 Fe 0.6140(2) 1.1101(2) 0.20683(13) 0.0243(5) Uani 1 1 d . . . . .
Au1 Au -0.15905(9) 1.12043(8) 0.49302(5) 0.0476(2) Uani 1 1 d . . . . .
Au2 Au 0.07666(7) 0.59742(5) -0.16647(4) 0.0317(2) Uani 0.937(3) 1 d . . P . .
Au3 Au 0.19127(5) 1.22297(5) 0.08959(3) 0.02495(16) Uani 1 1 d . . . . .
Au4 Au -0.0395(10) 0.6111(8) -0.1939(5) 0.019(3) Uani 0.063(3) 1 d . U P . .


_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
C1 N1 1.30(2) . ?
C1 N3 1.32(2) . ?
C1 C4 1.54(3) . ?
C2 N2 1.34(2) . ?
C2 N1 1.34(2) . ?
C2 C26 1.46(2) . ?
C3 N3 1.31(2) . ?
C3 N2 1.35(2) . ?
C3 C48 1.47(2) . ?
C4 C8 1.38(3) . ?
C4 C5 1.46(3) . ?
C4 Fe1 2.01(2) . ?
C5 C6 1.41(2) . ?
C5 Fe1 2.027(18) . ?
C6 C7 1.42(3) . ?
C6 Fe1 2.055(18) . ?
C7 C8 1.44(3) . ?
C7 Fe1 2.064(17) . ?
C8 Fe1 2.075(17) . ?
C9 C10 1.41(3) . ?
C9 C13 1.42(3) . ?
C9 P1 1.796(17) . ?
C9 Fe1 2.002(19) . ?
C10 C11 1.44(3) . ?
C10 Fe1 2.06(2) . ?
C11 C12 1.44(3) . ?
C11 Fe1 2.061(17) . ?
C12 C13 1.46(3) . ?
C12 Fe1 2.065(18) . ?
C13 Fe1 2.061(18) . ?
C14 C15 1.36(3) . ?
C14 C19 1.49(3) . ?
C14 P1 1.81(2) . ?
C15 C16 1.37(3) . ?
C16 C17 1.32(4) . ?
C17 C18 1.35(4) . ?
C18 C19 1.38(3) . ?
C20 C21 1.32(3) . ?
C20 C25 1.37(3) . ?
C20 P1 1.840(18) . ?
C21 C22 1.35(3) . ?
C22 C23 1.39(4) . ?
C23 C24 1.41(4) . ?
C24 C25 1.41(3) . ?
C26 C30 1.40(2) . ?
C26 C27 1.46(2) . ?
C26 Fe2 2.040(15) . ?
C27 C28 1.39(3) . ?
C27 Fe2 2.033(16) . ?
C28 C29 1.42(3) . ?
C28 Fe2 2.030(18) . ?
C29 C30 1.43(2) . ?
C29 Fe2 2.080(18) . ?
C30 Fe2 2.037(15) . ?
C31 C32 1.42(2) . ?
C31 C35 1.42(2) . ?
C31 P2 1.799(15) . ?
C31 Fe2 2.036(14) . ?
C32 C33 1.44(3) . ?
C32 Fe2 2.021(15) . ?
C33 C34 1.39(3) . ?
C33 Fe2 2.071(18) . ?
C34 C35 1.43(3) . ?
C34 Fe2 2.066(18) . ?
C35 Fe2 2.036(15) . ?
C36 C37 1.44(3) . ?
C36 C41 1.51(3) . ?
C36 P2 1.70(2) . ?
C36 Au4 2.62(2) . ?
C37 C38 1.37(3) . ?
C38 C39 1.33(4) . ?
C39 C40 1.49(4) . ?
C40 C41 1.23(3) . ?
C41 Au4 2.68(3) . ?
C42 C43 1.42(3) . ?
C42 C47 1.43(3) . ?
C42 P2 1.815(18) . ?
C43 C44 1.41(3) . ?
C44 C45 1.44(4) . ?
C45 C46 1.34(3) . ?
C46 C47 1.41(2) . ?
C48 C52 1.42(2) . ?
C48 C49 1.43(2) . ?
C48 Fe3 2.039(17) . ?
C49 C50 1.40(2) . ?
C49 Fe3 2.045(15) . ?
C50 C51 1.41(3) . ?
C50 Fe3 2.049(16) . ?
C51 C52 1.42(2) . ?
C51 Fe3 2.056(18) . ?
C52 Fe3 2.010(16) . ?
C53 C54 1.42(2) . ?
C53 C57 1.44(2) . ?
C53 P3 1.795(17) . ?
C53 Fe3 2.048(16) . ?
C54 C55 1.39(3) . ?
C54 Fe3 2.040(17) . ?
C55 C56 1.45(3) . ?
C55 Fe3 2.039(15) . ?
C56 C57 1.38(3) . ?
C56 Fe3 2.064(17) . ?
C57 Fe3 2.054(18) . ?
C58 C59 1.37(2) . ?
C58 C63 1.40(2) . ?
C58 P3 1.844(17) . ?
C59 C60 1.37(2) . ?
C60 C61 1.45(3) . ?
C61 C62 1.40(3) . ?
C62 C63 1.32(3) . ?
C64 C69 1.35(3) . ?
C64 C65 1.37(3) . ?
C64 P3 1.828(16) . ?
C65 C66 1.40(3) . ?
C66 C67 1.36(3) . ?
C67 C68 1.42(3) . ?
C68 C69 1.44(2) . ?
C200 Cl20 1.61(3) . ?
C200 Cl22 1.74(4) . ?
C200 Cl21 1.77(4) . ?
P1 Au1 2.231(5) . ?
P2 Au4 2.127(10) . ?
P2 Au2 2.225(4) . ?
P3 Au3 2.228(4) . ?
Cl1 Au1 2.285(6) . ?
Cl2 Au2 2.288(5) . ?
Cl3 Au3 2.282(4) . ?
Cl4 Au4 2.00(5) . ?
Cl4 Au2 2.66(5) . ?
Au2 Au4 1.166(10) . ?

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
N1 C1 N3 125.6(18) . . ?
N1 C1 C4 117.7(16) . . ?
N3 C1 C4 116.7(17) . . ?
N2 C2 N1 123.9(16) . . ?
N2 C2 C26 117.0(15) . . ?
N1 C2 C26 119.1(14) . . ?
N3 C3 N2 124.0(15) . . ?
N3 C3 C48 119.6(16) . . ?
N2 C3 C48 116.5(15) . . ?
C8 C4 C5 112.6(17) . . ?
C8 C4 C1 125.0(19) . . ?
C5 C4 C1 121.3(17) . . ?
C8 C4 Fe1 72.9(12) . . ?
C5 C4 Fe1 69.5(11) . . ?
C1 C4 Fe1 115.7(12) . . ?
C6 C5 C4 104.7(17) . . ?
C6 C5 Fe1 70.9(10) . . ?
C4 C5 Fe1 68.2(12) . . ?
C5 C6 C7 108.1(16) . . ?
C5 C6 Fe1 68.7(10) . . ?
C7 C6 Fe1 70.1(10) . . ?
C6 C7 C8 110.2(16) . . ?
C6 C7 Fe1 69.5(10) . . ?
C8 C7 Fe1 70.0(9) . . ?
C4 C8 C7 104.3(18) . . ?
C4 C8 Fe1 67.7(12) . . ?
C7 C8 Fe1 69.2(10) . . ?
C10 C9 C13 111.3(17) . . ?
C10 C9 P1 122.1(15) . . ?
C13 C9 P1 126.5(14) . . ?
C10 C9 Fe1 71.9(11) . . ?
C13 C9 Fe1 71.7(10) . . ?
P1 C9 Fe1 126.3(10) . . ?
C9 C10 C11 106.3(19) . . ?
C9 C10 Fe1 67.6(11) . . ?
C11 C10 Fe1 69.6(11) . . ?
C12 C11 C10 109.3(16) . . ?
C12 C11 Fe1 69.8(10) . . ?
C10 C11 Fe1 69.4(10) . . ?
C11 C12 C13 106.9(17) . . ?
C11 C12 Fe1 69.5(11) . . ?
C13 C12 Fe1 69.1(10) . . ?
C9 C13 C12 106.1(17) . . ?
C9 C13 Fe1 67.3(10) . . ?
C12 C13 Fe1 69.3(10) . . ?
C15 C14 C19 122(2) . . ?
C15 C14 P1 123.0(19) . . ?
C19 C14 P1 114.6(17) . . ?
C14 C15 C16 118(2) . . ?
C17 C16 C15 124(3) . . ?
C16 C17 C18 119(2) . . ?
C17 C18 C19 126(3) . . ?
C18 C19 C14 112(3) . . ?
C21 C20 C25 118(2) . . ?
C21 C20 P1 121.1(17) . . ?
C25 C20 P1 120.6(16) . . ?
C20 C21 C22 125(3) . . ?
C21 C22 C23 118(2) . . ?
C22 C23 C24 120(3) . . ?
C23 C24 C25 117(3) . . ?
C20 C25 C24 122(2) . . ?
C30 C26 C2 125.2(15) . . ?
C30 C26 C27 107.9(15) . . ?
C2 C26 C27 126.7(16) . . ?
C30 C26 Fe2 69.8(8) . . ?
C2 C26 Fe2 122.8(12) . . ?
C27 C26 Fe2 68.7(9) . . ?
C28 C27 C26 106.6(16) . . ?
C28 C27 Fe2 69.8(10) . . ?
C26 C27 Fe2 69.3(8) . . ?
C27 C28 C29 110.1(16) . . ?
C27 C28 Fe2 70.0(10) . . ?
C29 C28 Fe2 71.6(10) . . ?
C28 C29 C30 106.5(16) . . ?
C28 C29 Fe2 67.9(10) . . ?
C30 C29 Fe2 68.1(9) . . ?
C26 C30 C29 108.8(15) . . ?
C26 C30 Fe2 70.1(9) . . ?
C29 C30 Fe2 71.3(9) . . ?
C32 C31 C35 107.8(14) . . ?
C32 C31 P2 124.5(13) . . ?
C35 C31 P2 127.6(14) . . ?
C32 C31 Fe2 69.0(9) . . ?
C35 C31 Fe2 69.6(8) . . ?
P2 C31 Fe2 124.4(8) . . ?
C31 C32 C33 109.2(15) . . ?
C31 C32 Fe2 70.1(9) . . ?
C33 C32 Fe2 71.3(9) . . ?
C34 C33 C32 105.8(15) . . ?
C34 C33 Fe2 70.2(11) . . ?
C32 C33 Fe2 67.6(9) . . ?
C33 C34 C35 111.0(15) . . ?
C33 C34 Fe2 70.6(10) . . ?
C35 C34 Fe2 68.4(10) . . ?
C31 C35 C34 106.0(16) . . ?
C31 C35 Fe2 69.6(9) . . ?
C34 C35 Fe2 70.6(9) . . ?
C37 C36 C41 108(2) . . ?
C37 C36 P2 123.7(14) . . ?
C41 C36 P2 127.9(18) . . ?
C37 C36 Au4 168.4(12) . . ?
C41 C36 Au4 75.8(14) . . ?
P2 C36 Au4 54.1(7) . . ?
C38 C37 C36 125(2) . . ?
C39 C38 C37 121(3) . . ?
C38 C39 C40 119(2) . . ?
C41 C40 C39 118(2) . . ?
C40 C41 C36 129(3) . . ?
C40 C41 Au4 156(2) . . ?
C36 C41 Au4 71.2(15) . . ?
C43 C42 C47 120.9(17) . . ?
C43 C42 P2 118.5(16) . . ?
C47 C42 P2 120.6(13) . . ?
C44 C43 C42 118(2) . . ?
C43 C44 C45 120.2(19) . . ?
C46 C45 C44 120.0(19) . . ?
C45 C46 C47 122(2) . . ?
C46 C47 C42 118.3(17) . . ?
C52 C48 C49 106.1(15) . . ?
C52 C48 C3 126.4(17) . . ?
C49 C48 C3 127.5(16) . . ?
C52 C48 Fe3 68.3(9) . . ?
C49 C48 Fe3 69.8(9) . . ?
C3 C48 Fe3 128.9(12) . . ?
C50 C49 C48 109.2(16) . . ?
C50 C49 Fe3 70.2(9) . . ?
C48 C49 Fe3 69.4(9) . . ?
C49 C50 C51 108.7(17) . . ?
C49 C50 Fe3 69.9(9) . . ?
C51 C50 Fe3 70.2(10) . . ?
C50 C51 C52 107.2(15) . . ?
C50 C51 Fe3 69.7(10) . . ?
C52 C51 Fe3 67.8(9) . . ?
C51 C52 C48 108.9(16) . . ?
C51 C52 Fe3 71.3(10) . . ?
C48 C52 Fe3 70.5(9) . . ?
C54 C53 C57 106.8(15) . . ?
C54 C53 P3 129.6(13) . . ?
C57 C53 P3 123.7(13) . . ?
C54 C53 Fe3 69.4(9) . . ?
C57 C53 Fe3 69.7(10) . . ?
P3 C53 Fe3 126.4(8) . . ?
C55 C54 C53 108.8(16) . . ?
C55 C54 Fe3 70.0(10) . . ?
C53 C54 Fe3 70.0(9) . . ?
C54 C55 C56 107.8(16) . . ?
C54 C55 Fe3 70.0(9) . . ?
C56 C55 Fe3 70.2(9) . . ?
C57 C56 C55 107.5(17) . . ?
C57 C56 Fe3 69.9(10) . . ?
C55 C56 Fe3 68.4(9) . . ?
C56 C57 C53 109.1(16) . . ?
C56 C57 Fe3 70.8(11) . . ?
C53 C57 Fe3 69.3(9) . . ?
C59 C58 C63 121.2(16) . . ?
C59 C58 P3 121.6(13) . . ?
C63 C58 P3 117.2(13) . . ?
C58 C59 C60 120.4(16) . . ?
C59 C60 C61 116.9(18) . . ?
C62 C61 C60 121.4(17) . . ?
C63 C62 C61 119(2) . . ?
C62 C63 C58 121.2(19) . . ?
C69 C64 C65 121.8(17) . . ?
C69 C64 P3 119.6(14) . . ?
C65 C64 P3 118.2(15) . . ?
C64 C65 C66 119(2) . . ?
C67 C66 C65 120(2) . . ?
C66 C67 C68 121.0(19) . . ?
C67 C68 C69 117(2) . . ?
C64 C69 C68 120(2) . . ?
Cl20 C200 Cl22 114(3) . . ?
Cl20 C200 Cl21 111.3(18) . . ?
Cl22 C200 Cl21 108(2) . . ?
C1 N1 C2 115.4(15) . . ?
C2 N2 C3 114.9(14) . . ?
C3 N3 C1 116.0(16) . . ?
C9 P1 C14 106.7(9) . . ?
C9 P1 C20 104.9(9) . . ?
C14 P1 C20 104.5(10) . . ?
C9 P1 Au1 110.9(6) . . ?
C14 P1 Au1 113.9(9) . . ?
C20 P1 Au1 115.2(9) . . ?
C36 P2 C31 106.1(8) . . ?
C36 P2 C42 105.8(8) . . ?
C31 P2 C42 105.5(8) . . ?
C36 P2 Au4 85.7(7) . . ?
C31 P2 Au4 122.5(6) . . ?
C42 P2 Au4 125.4(7) . . ?
C36 P2 Au2 116.6(6) . . ?
C31 P2 Au2 111.7(5) . . ?
C42 P2 Au2 110.4(6) . . ?
Au4 P2 Au2 31.0(3) . . ?
C53 P3 C64 104.4(8) . . ?
C53 P3 C58 109.2(8) . . ?
C64 P3 C58 106.5(8) . . ?
C53 P3 Au3 109.1(5) . . ?
C64 P3 Au3 112.9(5) . . ?
C58 P3 Au3 114.3(5) . . ?
Au4 Cl4 Au2 24.1(7) . . ?
C9 Fe1 C4 174.7(8) . . ?
C9 Fe1 C5 143.0(7) . . ?
C4 Fe1 C5 42.3(8) . . ?
C9 Fe1 C6 116.3(7) . . ?
C4 Fe1 C6 68.0(7) . . ?
C5 Fe1 C6 40.5(7) . . ?
C9 Fe1 C10 40.5(8) . . ?
C4 Fe1 C10 134.1(9) . . ?
C5 Fe1 C10 172.2(8) . . ?
C6 Fe1 C10 147.3(8) . . ?
C9 Fe1 C11 68.2(7) . . ?
C4 Fe1 C11 108.0(7) . . ?
C5 Fe1 C11 131.3(8) . . ?
C6 Fe1 C11 171.1(8) . . ?
C10 Fe1 C11 41.0(8) . . ?
C9 Fe1 C13 41.0(7) . . ?
C4 Fe1 C13 142.1(8) . . ?
C5 Fe1 C13 109.8(8) . . ?
C6 Fe1 C13 109.0(8) . . ?
C10 Fe1 C13 69.2(9) . . ?
C11 Fe1 C13 68.9(8) . . ?
C9 Fe1 C7 114.6(7) . . ?
C4 Fe1 C7 66.2(7) . . ?
C5 Fe1 C7 68.2(8) . . ?
C6 Fe1 C7 40.4(8) . . ?
C10 Fe1 C7 118.0(9) . . ?
C11 Fe1 C7 146.4(8) . . ?
C13 Fe1 C7 136.9(8) . . ?
C9 Fe1 C12 69.2(7) . . ?
C4 Fe1 C12 110.7(7) . . ?
C5 Fe1 C12 104.6(8) . . ?
C6 Fe1 C12 132.1(9) . . ?
C10 Fe1 C12 69.4(9) . . ?
C11 Fe1 C12 40.7(8) . . ?
C13 Fe1 C12 41.6(7) . . ?
C7 Fe1 C12 172.3(9) . . ?
C9 Fe1 C8 137.8(8) . . ?
C4 Fe1 C8 39.4(8) . . ?
C5 Fe1 C8 70.2(8) . . ?
C6 Fe1 C8 69.3(8) . . ?
C10 Fe1 C8 111.1(9) . . ?
C11 Fe1 C8 113.1(8) . . ?
C13 Fe1 C8 177.6(8) . . ?
C7 Fe1 C8 40.7(8) . . ?
C12 Fe1 C8 140.9(8) . . ?
C32 Fe2 C28 161.9(8) . . ?
C32 Fe2 C27 157.6(8) . . ?
C28 Fe2 C27 40.1(8) . . ?
C32 Fe2 C31 40.8(7) . . ?
C28 Fe2 C31 124.3(7) . . ?
C27 Fe2 C31 157.4(7) . . ?
C32 Fe2 C35 68.8(8) . . ?
C28 Fe2 C35 106.4(8) . . ?
C27 Fe2 C35 119.4(7) . . ?
C31 Fe2 C35 40.9(7) . . ?
C32 Fe2 C30 110.1(7) . . ?
C28 Fe2 C30 68.4(7) . . ?
C27 Fe2 C30 69.2(7) . . ?
C31 Fe2 C30 125.9(6) . . ?
C35 Fe2 C30 161.0(7) . . ?
C32 Fe2 C26 123.0(7) . . ?
C28 Fe2 C26 68.4(7) . . ?
C27 Fe2 C26 42.0(7) . . ?
C31 Fe2 C26 160.3(7) . . ?
C35 Fe2 C26 156.8(7) . . ?
C30 Fe2 C26 40.1(6) . . ?
C32 Fe2 C34 66.9(7) . . ?
C28 Fe2 C34 121.7(8) . . ?
C27 Fe2 C34 104.8(7) . . ?
C31 Fe2 C34 67.6(6) . . ?
C35 Fe2 C34 40.9(7) . . ?
C30 Fe2 C34 157.5(7) . . ?
C26 Fe2 C34 121.1(7) . . ?
C32 Fe2 C33 41.1(7) . . ?
C28 Fe2 C33 155.2(8) . . ?
C27 Fe2 C33 119.4(8) . . ?
C31 Fe2 C33 69.0(6) . . ?
C35 Fe2 C33 68.9(8) . . ?
C30 Fe2 C33 123.6(7) . . ?
C26 Fe2 C33 105.8(7) . . ?
C34 Fe2 C33 39.1(8) . . ?
C32 Fe2 C29 126.6(7) . . ?
C28 Fe2 C29 40.5(7) . . ?
C27 Fe2 C29 68.3(8) . . ?
C31 Fe2 C29 110.8(7) . . ?
C35 Fe2 C29 123.7(7) . . ?
C30 Fe2 C29 40.6(6) . . ?
C26 Fe2 C29 67.9(7) . . ?
C34 Fe2 C29 159.0(8) . . ?
C33 Fe2 C29 161.6(8) . . ?
C52 Fe3 C48 41.2(7) . . ?
C52 Fe3 C55 120.8(8) . . ?
C48 Fe3 C55 159.2(8) . . ?
C52 Fe3 C54 156.2(7) . . ?
C48 Fe3 C54 160.5(7) . . ?
C55 Fe3 C54 40.0(8) . . ?
C52 Fe3 C49 68.3(7) . . ?
C48 Fe3 C49 40.9(7) . . ?
C55 Fe3 C49 156.0(7) . . ?
C54 Fe3 C49 123.4(7) . . ?
C52 Fe3 C53 160.9(7) . . ?
C48 Fe3 C53 125.6(7) . . ?
C55 Fe3 C53 68.1(7) . . ?
C54 Fe3 C53 40.7(6) . . ?
C49 Fe3 C53 111.0(6) . . ?
C52 Fe3 C50 68.3(8) . . ?
C48 Fe3 C50 68.5(7) . . ?
C55 Fe3 C50 119.3(7) . . ?
C54 Fe3 C50 106.5(7) . . ?
C49 Fe3 C50 39.9(6) . . ?
C53 Fe3 C50 124.3(7) . . ?
C52 Fe3 C57 123.4(7) . . ?
C48 Fe3 C57 110.8(7) . . ?
C55 Fe3 C57 67.9(7) . . ?
C54 Fe3 C57 68.1(7) . . ?
C49 Fe3 C57 128.3(7) . . ?
C53 Fe3 C57 41.0(7) . . ?
C50 Fe3 C57 162.7(7) . . ?
C52 Fe3 C51 40.9(7) . . ?
C48 Fe3 C51 68.8(7) . . ?
C55 Fe3 C51 103.9(7) . . ?
C54 Fe3 C51 120.2(7) . . ?
C49 Fe3 C51 67.5(7) . . ?
C53 Fe3 C51 157.9(7) . . ?
C50 Fe3 C51 40.1(7) . . ?
C57 Fe3 C51 157.0(7) . . ?
C52 Fe3 C56 106.6(8) . . ?
C48 Fe3 C56 124.3(8) . . ?
C55 Fe3 C56 41.4(8) . . ?
C54 Fe3 C56 68.1(7) . . ?
C49 Fe3 C56 162.3(7) . . ?
C53 Fe3 C56 67.9(7) . . ?
C50 Fe3 C56 155.8(7) . . ?
C57 Fe3 C56 39.3(8) . . ?
C51 Fe3 C56 120.6(8) . . ?
P1 Au1 Cl1 179.0(3) . . ?
Au4 Au2 P2 69.9(5) . . ?
Au4 Au2 Cl2 113.1(5) . . ?
P2 Au2 Cl2 177.0(2) . . ?
Au4 Au2 Cl4 44.3(12) . . ?
P2 Au2 Cl4 114.1(11) . . ?
Cl2 Au2 Cl4 68.8(11) . . ?
P3 Au3 Cl3 176.91(19) . . ?
Au2 Au4 Cl4 111.6(16) . . ?
Au2 Au4 P2 79.2(5) . . ?
Cl4 Au4 P2 168.6(16) . . ?
Au2 Au4 C36 119.3(7) . . ?
Cl4 Au4 C36 129.2(16) . . ?
P2 Au4 C36 40.2(5) . . ?
Au2 Au4 C41 151.4(8) . . ?
Cl4 Au4 C41 96.4(17) . . ?
P2 Au4 C41 72.5(6) . . ?
C36 Au4 C41 33.0(7) . . ?

_refine_diff_density_max         5.197
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.236

####################################################################### 
# 
# 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_Fc3Br2
_database_code_depnum_ccdc_archive 'CCDC 1990277'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Br2 Fe3'
_chemical_formula_weight         711.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   15.7205(3)
_cell_length_b                   7.4429(2)
_cell_length_c                   20.7347(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.647(2)
_cell_angle_gamma                90
_cell_volume                     2384.32(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    3594
_cell_measurement_theta_min      2.6180
_cell_measurement_theta_max      29.8930

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    5.172
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            12280
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         30.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6431
_reflns_number_gt                4808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6431
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Br3 Br 0.36470(3) 1.07679(5) 0.19702(2) 0.02963(10) Uani 1 1 d . . . . .
Br5 Br 0.02823(3) 0.12777(6) 0.41640(2) 0.04915(14) Uani 1 1 d . . . . .
Fe1 Fe 0.16407(3) 0.60782(6) 0.27372(2) 0.01244(10) Uani 1 1 d . . . . .
Fe2 Fe 0.19832(3) 0.37896(6) 0.51163(2) 0.01576(11) Uani 1 1 d . . . . .
Fe4 Fe 0.43096(3) 0.99190(6) 0.36593(2) 0.01436(11) Uani 1 1 d . . . . .
C1 C 0.3957(2) 0.9138(5) 0.45171(16) 0.0229(8) Uani 1 1 d . . . . .
H1 H 0.4058 0.9776 0.4910 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2056(2) 0.5130(4) 0.42525(15) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.3153(2) 0.5010(4) 0.51588(16) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.3664 0.4698 0.5440 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1883(2) 0.8769(4) 0.27071(15) 0.0155(6) Uani 1 1 d . . . . .
H4 H 0.1669 0.9645 0.2954 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5489(2) 1.1093(4) 0.36508(17) 0.0233(8) Uani 1 1 d . . . . .
H5 H 0.6013 1.0793 0.3917 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4521(2) 0.7855(4) 0.43174(17) 0.0239(8) Uani 1 1 d . . . . .
H6 H 0.5055 0.7501 0.4556 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0748(2) 0.5723(4) 0.33264(15) 0.0163(6) Uani 1 1 d . . . . .
H7 H 0.0486 0.6634 0.3527 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2744(2) 0.6583(4) 0.23753(15) 0.0171(7) Uani 1 1 d . . . . .
H8 H 0.3195 0.5780 0.2367 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5149(2) 1.0327(4) 0.30329(16) 0.0207(7) Uani 1 1 d . . . . .
H9 H 0.5408 0.9438 0.2820 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4342(2) 1.1158(4) 0.27979(15) 0.0170(7) Uani 1 1 d . . . . .
C11 C 0.1703(2) 0.3546(4) 0.31283(16) 0.0176(7) Uani 1 1 d . . . . .
H11 H 0.2178 0.2779 0.3175 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2681(2) 0.7821(4) 0.28947(15) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.2863(2) 0.4309(4) 0.45220(15) 0.0183(7) Uani 1 1 d . . . . .
H13 H 0.3150 0.3455 0.4314 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1528(2) 0.4814(4) 0.36082(15) 0.0144(6) Uani 1 1 d . . . . .
C15 C 0.1028(2) 0.3660(4) 0.25668(16) 0.0198(7) Uani 1 1 d . . . . .
H15 H 0.0981 0.2974 0.2187 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2536(2) 0.6267(4) 0.52956(17) 0.0218(7) Uani 1 1 d . . . . .
H16 H 0.2570 0.6926 0.5681 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1845(2) 0.1066(4) 0.51841(16) 0.0215(7) Uani 1 1 d . . . . .
H17 H 0.2113 0.0197 0.4969 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1471(2) 0.8145(4) 0.20790(15) 0.0167(7) Uani 1 1 d . . . . .
H18 H 0.0946 0.8553 0.1842 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4896(2) 1.2391(4) 0.37945(17) 0.0226(7) Uani 1 1 d . . . . .
H19 H 0.4964 1.3094 0.4171 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4127(2) 0.7200(4) 0.36855(16) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.4362 0.6357 0.3438 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3209(2) 0.9286(4) 0.40158(15) 0.0184(7) Uani 1 1 d . . . . .
H21 H 0.2740 1.0041 0.4021 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3308(2) 0.8064(4) 0.34998(16) 0.0165(7) Uani 1 1 d . . . . .
C23 C 0.0438(2) 0.5014(4) 0.26917(16) 0.0194(7) Uani 1 1 d . . . . .
H23 H -0.0062 0.5370 0.2407 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1856(2) 0.6345(4) 0.47401(15) 0.0182(7) Uani 1 1 d . . . . .
H24 H 0.1364 0.7061 0.4700 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0856(2) 0.3143(5) 0.54262(19) 0.0274(8) Uani 1 1 d . . . . .
H25 H 0.0366 0.3864 0.5395 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1038(2) 0.1890(5) 0.49468(16) 0.0235(8) Uani 1 1 d . . . . .
C28 C 0.2168(2) 0.1806(4) 0.58093(17) 0.0239(8) Uani 1 1 d . . . . .
H28 H 0.2691 0.1508 0.6078 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4176(2) 1.2441(4) 0.32628(17) 0.0194(7) Uani 1 1 d . . . . .
H29 H 0.3691 1.3175 0.3229 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1565(2) 0.3073(5) 0.59570(17) 0.0260(8) Uani 1 1 d . . . . .
H30 H 0.1624 0.3749 0.6340 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1999(2) 0.6795(4) 0.18758(15) 0.0185(7) Uani 1 1 d . . . . .
H41 H 0.1880 0.6158 0.1484 0.022 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
Br3 C10 1.879(3) . ?
Br5 C26 1.882(3) . ?
Fe1 C23 2.035(3) . ?
Fe1 C7 2.040(3) . ?
Fe1 C41 2.041(3) . ?
Fe1 C15 2.041(3) . ?
Fe1 C18 2.041(3) . ?
Fe1 C4 2.042(3) . ?
Fe1 C11 2.047(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C12 2.065(3) . ?
Fe1 C14 2.073(3) . ?
Fe2 C26 2.034(3) . ?
Fe2 C3 2.039(3) . ?
Fe2 C28 2.043(3) . ?
Fe2 C16 2.044(3) . ?
Fe2 C30 2.044(3) . ?
Fe2 C17 2.047(3) . ?
Fe2 C25 2.051(3) . ?
Fe2 C24 2.051(3) . ?
Fe2 C13 2.052(3) . ?
Fe2 C2 2.072(3) . ?
Fe4 C10 2.019(3) . ?
Fe4 C9 2.038(3) . ?
Fe4 C6 2.041(3) . ?
Fe4 C1 2.043(3) . ?
Fe4 C29 2.044(3) . ?
Fe4 C20 2.046(3) . ?
Fe4 C5 2.053(3) . ?
Fe4 C19 2.054(3) . ?
Fe4 C21 2.057(3) . ?
Fe4 C22 2.075(3) . ?
C1 C6 1.417(5) . ?
C1 C21 1.422(5) . ?
C2 C13 1.425(4) . ?
C2 C24 1.434(4) . ?
C2 C14 1.456(4) . ?
C3 C16 1.413(5) . ?
C3 C13 1.415(4) . ?
C4 C18 1.421(4) . ?
C4 C12 1.429(4) . ?
C5 C19 1.412(5) . ?
C5 C9 1.414(5) . ?
C6 C20 1.428(4) . ?
C7 C23 1.418(4) . ?
C7 C14 1.427(4) . ?
C8 C41 1.422(4) . ?
C8 C12 1.435(4) . ?
C9 C10 1.415(4) . ?
C10 C29 1.415(4) . ?
C11 C15 1.426(4) . ?
C11 C14 1.435(4) . ?
C12 C22 1.457(4) . ?
C15 C23 1.425(5) . ?
C16 C24 1.421(5) . ?
C17 C26 1.412(5) . ?
C17 C28 1.414(5) . ?
C18 C41 1.416(4) . ?
C19 C29 1.427(5) . ?
C20 C22 1.427(4) . ?
C21 C22 1.434(4) . ?
C25 C30 1.416(5) . ?
C25 C26 1.430(5) . ?
C28 C30 1.410(5) . ?

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
C23 Fe1 C7 40.72(12) . . ?
C23 Fe1 C41 117.75(13) . . ?
C7 Fe1 C41 152.82(13) . . ?
C23 Fe1 C15 40.92(13) . . ?
C7 Fe1 C15 68.59(13) . . ?
C41 Fe1 C15 106.07(13) . . ?
C23 Fe1 C18 104.89(13) . . ?
C7 Fe1 C18 118.60(13) . . ?
C41 Fe1 C18 40.61(12) . . ?
C15 Fe1 C18 123.35(13) . . ?
C23 Fe1 C4 123.84(13) . . ?
C7 Fe1 C4 107.33(13) . . ?
C41 Fe1 C4 68.51(13) . . ?
C15 Fe1 C4 160.78(13) . . ?
C18 Fe1 C4 40.73(12) . . ?
C23 Fe1 C11 68.68(13) . . ?
C7 Fe1 C11 68.39(13) . . ?
C41 Fe1 C11 125.91(13) . . ?
C15 Fe1 C11 40.83(13) . . ?
C18 Fe1 C11 161.75(13) . . ?
C4 Fe1 C11 156.89(13) . . ?
C23 Fe1 C8 153.71(13) . . ?
C7 Fe1 C8 164.94(13) . . ?
C41 Fe1 C8 40.69(12) . . ?
C15 Fe1 C8 120.19(13) . . ?
C18 Fe1 C8 68.39(13) . . ?
C4 Fe1 C8 68.52(12) . . ?
C11 Fe1 C8 109.38(13) . . ?
C23 Fe1 C12 162.36(13) . . ?
C7 Fe1 C12 126.75(12) . . ?
C41 Fe1 C12 68.62(13) . . ?
C15 Fe1 C12 156.32(13) . . ?
C18 Fe1 C12 68.53(12) . . ?
C4 Fe1 C12 40.72(12) . . ?
C11 Fe1 C12 122.48(13) . . ?
C8 Fe1 C12 40.83(12) . . ?
C23 Fe1 C14 68.63(12) . . ?
C7 Fe1 C14 40.59(12) . . ?
C41 Fe1 C14 164.40(13) . . ?
C15 Fe1 C14 68.72(13) . . ?
C18 Fe1 C14 154.56(12) . . ?
C4 Fe1 C14 121.22(12) . . ?
C11 Fe1 C14 40.76(12) . . ?
C8 Fe1 C14 128.10(13) . . ?
C12 Fe1 C14 109.88(12) . . ?
C26 Fe2 C3 160.32(14) . . ?
C26 Fe2 C28 67.90(14) . . ?
C3 Fe2 C28 106.36(14) . . ?
C26 Fe2 C16 158.67(15) . . ?
C3 Fe2 C16 40.51(13) . . ?
C28 Fe2 C16 121.58(14) . . ?
C26 Fe2 C30 68.05(14) . . ?
C3 Fe2 C30 120.61(14) . . ?
C28 Fe2 C30 40.36(14) . . ?
C16 Fe2 C30 105.87(14) . . ?
C26 Fe2 C17 40.50(14) . . ?
C3 Fe2 C17 123.03(14) . . ?
C28 Fe2 C17 40.45(13) . . ?
C16 Fe2 C17 158.21(14) . . ?
C30 Fe2 C17 68.15(13) . . ?
C26 Fe2 C25 40.99(14) . . ?
C3 Fe2 C25 156.34(15) . . ?
C28 Fe2 C25 68.23(14) . . ?
C16 Fe2 C25 121.20(14) . . ?
C30 Fe2 C25 40.45(15) . . ?
C17 Fe2 C25 68.72(14) . . ?
C26 Fe2 C24 124.21(14) . . ?
C3 Fe2 C24 68.09(13) . . ?
C28 Fe2 C24 158.21(13) . . ?
C16 Fe2 C24 40.60(13) . . ?
C30 Fe2 C24 122.84(13) . . ?
C17 Fe2 C24 160.12(13) . . ?
C25 Fe2 C24 107.91(14) . . ?
C26 Fe2 C13 125.38(13) . . ?
C3 Fe2 C13 40.47(12) . . ?
C28 Fe2 C13 122.30(14) . . ?
C16 Fe2 C13 68.16(13) . . ?
C30 Fe2 C13 156.91(15) . . ?
C17 Fe2 C13 108.65(13) . . ?
C25 Fe2 C13 161.75(15) . . ?
C24 Fe2 C13 68.04(13) . . ?
C26 Fe2 C2 109.93(13) . . ?
C3 Fe2 C2 68.22(13) . . ?
C28 Fe2 C2 158.83(13) . . ?
C16 Fe2 C2 68.46(13) . . ?
C30 Fe2 C2 160.19(14) . . ?
C17 Fe2 C2 124.05(13) . . ?
C25 Fe2 C2 124.96(14) . . ?
C24 Fe2 C2 40.70(12) . . ?
C13 Fe2 C2 40.43(12) . . ?
C10 Fe4 C9 40.82(13) . . ?
C10 Fe4 C6 155.18(14) . . ?
C9 Fe4 C6 119.55(14) . . ?
C10 Fe4 C1 162.82(14) . . ?
C9 Fe4 C1 155.38(14) . . ?
C6 Fe4 C1 40.60(14) . . ?
C10 Fe4 C29 40.74(13) . . ?
C9 Fe4 C29 68.74(13) . . ?
C6 Fe4 C29 162.17(14) . . ?
C1 Fe4 C29 125.96(14) . . ?
C10 Fe4 C20 120.13(13) . . ?
C9 Fe4 C20 105.95(13) . . ?
C6 Fe4 C20 40.90(13) . . ?
C1 Fe4 C20 68.49(14) . . ?
C29 Fe4 C20 156.10(13) . . ?
C10 Fe4 C5 68.13(13) . . ?
C9 Fe4 C5 40.44(13) . . ?
C6 Fe4 C5 106.86(14) . . ?
C1 Fe4 C5 121.30(14) . . ?
C29 Fe4 C5 68.38(13) . . ?
C20 Fe4 C5 123.55(14) . . ?
C10 Fe4 C19 68.12(13) . . ?
C9 Fe4 C19 68.06(14) . . ?
C6 Fe4 C19 124.71(14) . . ?
C1 Fe4 C19 108.86(14) . . ?
C29 Fe4 C19 40.76(13) . . ?
C20 Fe4 C19 160.75(13) . . ?
C5 Fe4 C19 40.23(13) . . ?
C10 Fe4 C21 125.64(13) . . ?
C9 Fe4 C21 161.69(13) . . ?
C6 Fe4 C21 68.38(14) . . ?
C1 Fe4 C21 40.58(13) . . ?
C29 Fe4 C21 108.92(13) . . ?
C20 Fe4 C21 68.42(13) . . ?
C5 Fe4 C21 157.12(14) . . ?
C19 Fe4 C21 122.84(13) . . ?
C10 Fe4 C22 107.79(13) . . ?
C9 Fe4 C22 124.01(13) . . ?
C6 Fe4 C22 68.34(13) . . ?
C1 Fe4 C22 68.23(13) . . ?
C29 Fe4 C22 121.91(13) . . ?
C20 Fe4 C22 40.51(12) . . ?
C5 Fe4 C22 160.43(14) . . ?
C19 Fe4 C22 157.89(14) . . ?
C21 Fe4 C22 40.61(12) . . ?
C6 C1 C21 108.4(3) . . ?
C6 C1 Fe4 69.63(19) . . ?
C21 C1 Fe4 70.26(19) . . ?
C13 C2 C24 106.8(3) . . ?
C13 C2 C14 127.3(3) . . ?
C24 C2 C14 125.9(3) . . ?
C13 C2 Fe2 69.02(17) . . ?
C24 C2 Fe2 68.87(17) . . ?
C14 C2 Fe2 127.0(2) . . ?
C16 C3 C13 108.5(3) . . ?
C16 C3 Fe2 69.92(19) . . ?
C13 C3 Fe2 70.26(18) . . ?
C18 C4 C12 108.4(3) . . ?
C18 C4 Fe1 69.62(17) . . ?
C12 C4 Fe1 70.53(17) . . ?
C19 C5 C9 108.3(3) . . ?
C19 C5 Fe4 69.94(18) . . ?
C9 C5 Fe4 69.22(18) . . ?
C1 C6 C20 108.0(3) . . ?
C1 C6 Fe4 69.77(18) . . ?
C20 C6 Fe4 69.75(18) . . ?
C23 C7 C14 109.0(3) . . ?
C23 C7 Fe1 69.46(17) . . ?
C14 C7 Fe1 70.94(17) . . ?
C41 C8 C12 108.2(3) . . ?
C41 C8 Fe1 69.37(18) . . ?
C12 C8 Fe1 70.21(17) . . ?
C5 C9 C10 107.5(3) . . ?
C5 C9 Fe4 70.34(19) . . ?
C10 C9 Fe4 68.88(18) . . ?
C29 C10 C9 109.1(3) . . ?
C29 C10 Br3 125.3(2) . . ?
C9 C10 Br3 125.4(2) . . ?
C29 C10 Fe4 70.59(18) . . ?
C9 C10 Fe4 70.30(18) . . ?
Br3 C10 Fe4 129.19(16) . . ?
C15 C11 C14 108.5(3) . . ?
C15 C11 Fe1 69.37(18) . . ?
C14 C11 Fe1 70.60(17) . . ?
C4 C12 C8 107.0(3) . . ?
C4 C12 C22 126.4(3) . . ?
C8 C12 C22 126.6(3) . . ?
C4 C12 Fe1 68.75(17) . . ?
C8 C12 Fe1 68.96(17) . . ?
C22 C12 Fe1 127.1(2) . . ?
C3 C13 C2 108.5(3) . . ?
C3 C13 Fe2 69.27(18) . . ?
C2 C13 Fe2 70.54(18) . . ?
C7 C14 C11 106.8(3) . . ?
C7 C14 C2 126.9(3) . . ?
C11 C14 C2 126.3(3) . . ?
C7 C14 Fe1 68.47(17) . . ?
C11 C14 Fe1 68.64(17) . . ?
C2 C14 Fe1 126.9(2) . . ?
C23 C15 C11 107.7(3) . . ?
C23 C15 Fe1 69.33(18) . . ?
C11 C15 Fe1 69.79(18) . . ?
C3 C16 C24 107.8(3) . . ?
C3 C16 Fe2 69.57(18) . . ?
C24 C16 Fe2 69.99(18) . . ?
C26 C17 C28 107.3(3) . . ?
C26 C17 Fe2 69.26(19) . . ?
C28 C17 Fe2 69.64(19) . . ?
C41 C18 C4 108.2(3) . . ?
C41 C18 Fe1 69.69(18) . . ?
C4 C18 Fe1 69.65(17) . . ?
C5 C19 C29 108.4(3) . . ?
C5 C19 Fe4 69.84(18) . . ?
C29 C19 Fe4 69.26(18) . . ?
C22 C20 C6 108.1(3) . . ?
C22 C20 Fe4 70.82(18) . . ?
C6 C20 Fe4 69.35(18) . . ?
C1 C21 C22 107.9(3) . . ?
C1 C21 Fe4 69.16(19) . . ?
C22 C21 Fe4 70.35(18) . . ?
C20 C22 C21 107.5(3) . . ?
C20 C22 C12 127.6(3) . . ?
C21 C22 C12 124.9(3) . . ?
C20 C22 Fe4 68.67(18) . . ?
C21 C22 Fe4 69.04(17) . . ?
C12 C22 Fe4 126.3(2) . . ?
C7 C23 C15 108.0(3) . . ?
C7 C23 Fe1 69.81(17) . . ?
C15 C23 Fe1 69.75(18) . . ?
C16 C24 C2 108.4(3) . . ?
C16 C24 Fe2 69.41(18) . . ?
C2 C24 Fe2 70.43(17) . . ?
C30 C25 C26 106.6(3) . . ?
C30 C25 Fe2 69.5(2) . . ?
C26 C25 Fe2 68.85(19) . . ?
C17 C26 C25 108.9(3) . . ?
C17 C26 Br5 125.3(3) . . ?
C25 C26 Br5 125.5(3) . . ?
C17 C26 Fe2 70.24(19) . . ?
C25 C26 Fe2 70.2(2) . . ?
Br5 C26 Fe2 129.94(17) . . ?
C30 C28 C17 108.5(3) . . ?
C30 C28 Fe2 69.86(19) . . ?
C17 C28 Fe2 69.91(19) . . ?
C10 C29 C19 106.8(3) . . ?
C10 C29 Fe4 68.67(18) . . ?
C19 C29 Fe4 69.98(19) . . ?
C28 C30 C25 108.7(3) . . ?
C28 C30 Fe2 69.77(19) . . ?
C25 C30 Fe2 70.0(2) . . ?
C18 C41 C8 108.1(3) . . ?
C18 C41 Fe1 69.70(18) . . ?
C8 C41 Fe1 69.94(18) . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_try1_one_component
_database_code_depnum_ccdc_archive 'CCDC 1990275'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.10 H60.25 Br4 Cl2.25 Fe5'
_chemical_formula_weight         1569.27

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'
Cl Cl 0.1484 0.1585 '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                   11.5217(3)
_cell_length_b                   11.6762(3)
_cell_length_c                   23.9327(7)
_cell_angle_alpha                76.369(2)
_cell_angle_beta                 88.688(2)
_cell_angle_gamma                69.101(3)
_cell_volume                     2916.48(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    130
_cell_measurement_reflns_used    11654
_cell_measurement_theta_min      2.2940
_cell_measurement_theta_max      27.7590

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    4.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            48496
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_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             11917
_reflns_number_gt                7051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11917
_refine_ls_number_parameters     754
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.010
_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
Br1 Br 0.13890(5) 0.84037(5) 0.35146(2) 0.03681(13) Uani 1 1 d . . . . .
Br2 Br 0.22583(6) 0.84786(6) 0.96111(2) 0.06154(19) Uani 1 1 d . . . . .
Br3 Br 0.64996(5) 0.87605(5) 1.06487(2) 0.04394(15) Uani 1 1 d . . . . .
Br4 Br 0.27015(5) 1.05462(6) 0.63046(2) 0.05551(17) Uani 1 1 d . . . . .
Fe1 Fe 0.58079(5) 0.24028(5) 0.78639(2) 0.01828(14) Uani 1 1 d . . . . .
Fe2 Fe 0.15207(6) 0.65515(6) 0.49070(3) 0.02405(15) Uani 1 1 d . . . . .
Fe3 Fe 0.21683(6) 0.83502(6) 0.81721(2) 0.02008(15) Uani 1 1 d . . . . .
Fe4 Fe 0.74387(6) 0.66955(6) 0.97466(2) 0.02146(15) Uani 1 1 d . . . . .
Fe5 Fe 0.54515(5) 0.82374(5) 0.60887(2) 0.01938(15) Uani 1 1 d . . . . .
Cl1 Cl 0.01911(16) 1.34750(17) 0.70867(6) 0.0703(5) Uani 1 1 d . . . . .
Cl2 Cl 0.06246(14) 1.34467(16) 0.82665(6) 0.0664(5) Uani 1 1 d . . . . .
C1 C 0.4165(4) 0.3388(4) 0.72976(17) 0.0192(9) Uani 1 1 d . . . . .
C2 C 0.4031(4) 0.2395(4) 0.77494(17) 0.0210(10) Uani 1 1 d . . . . .
H2 H 0.3395 0.2502 0.8032 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4955(4) 0.1248(4) 0.77156(19) 0.0252(11) Uani 1 1 d . . . . .
H3 H 0.5055 0.0416 0.7963 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5706(4) 0.1483(4) 0.72579(18) 0.0249(10) Uani 1 1 d . . . . .
H4 H 0.6402 0.0848 0.7129 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5223(4) 0.2797(4) 0.70035(17) 0.0205(10) Uani 1 1 d . . . . .
H5 H 0.5562 0.3234 0.6678 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6781(4) 0.3390(4) 0.81797(16) 0.0189(9) Uani 1 1 d . . . . .
C7 C 0.6089(4) 0.2892(4) 0.86119(17) 0.0200(10) Uani 1 1 d . . . . .
H7 H 0.5439 0.3383 0.8824 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6531(4) 0.1564(4) 0.86896(18) 0.0245(10) Uani 1 1 d . . . . .
H8 H 0.6250 0.0975 0.8971 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7453(4) 0.1228(4) 0.82990(18) 0.0237(10) Uani 1 1 d . . . . .
H9 H 0.7932 0.0369 0.8263 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7592(4) 0.2355(4) 0.79803(17) 0.0198(10) Uani 1 1 d . . . . .
H10 H 0.8167 0.2407 0.7676 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3203(4) 0.4685(4) 0.70937(17) 0.0187(9) Uani 1 1 d . . . . .
C12 C 0.2614(4) 0.4998(4) 0.65420(17) 0.0202(10) Uani 1 1 d . . . . .
C13 C 0.1688(4) 0.6195(4) 0.63356(17) 0.0195(10) Uani 1 1 d . . . . .
C14 C 0.1264(4) 0.7022(4) 0.67045(17) 0.0188(9) Uani 1 1 d . . . . .
C15 C 0.1855(4) 0.6700(4) 0.72569(17) 0.0168(9) Uani 1 1 d . . . . .
C16 C 0.2831(4) 0.5527(4) 0.74520(16) 0.0177(9) Uani 1 1 d . . . . .
C17 C 0.2915(4) 0.3992(4) 0.62022(18) 0.0300(11) Uani 1 1 d . . . . .
H17A H 0.2335 0.4288 0.5872 0.045 Uiso 1 1 calc R U . . .
H17B H 0.2854 0.3233 0.6442 0.045 Uiso 1 1 calc R U . . .
H17C H 0.3745 0.3818 0.6078 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0104(4) 0.8184(4) 0.65130(17) 0.0241(10) Uani 1 1 d . . . . .
H18A H 0.0332 0.8882 0.6317 0.036 Uiso 1 1 calc R U . . .
H18B H -0.0338 0.8381 0.6843 0.036 Uiso 1 1 calc R U . . .
H18C H -0.0419 0.8027 0.6257 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3466(4) 0.5149(4) 0.80402(17) 0.0231(10) Uani 1 1 d . . . . .
H19A H 0.4343 0.4959 0.8008 0.035 Uiso 1 1 calc R U . . .
H19B H 0.3328 0.4415 0.8263 0.035 Uiso 1 1 calc R U . . .
H19C H 0.3133 0.5830 0.8227 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1044(4) 0.6654(4) 0.57460(18) 0.0250(10) Uani 1 1 d . . . . .
C21 C 0.0272(4) 0.6175(4) 0.54890(18) 0.0281(11) Uani 1 1 d . . . . .
H21 H 0.0200 0.5347 0.5636 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0346(4) 0.7071(5) 0.49772(19) 0.0366(13) Uani 1 1 d . . . . .
H22 H -0.0943 0.6990 0.4718 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0052(5) 0.8104(5) 0.49102(19) 0.0343(12) Uani 1 1 d . . . . .
H23 H -0.0235 0.8876 0.4598 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0890(4) 0.7858(4) 0.53681(19) 0.0299(11) Uani 1 1 d . . . . .
H24 H 0.1308 0.8424 0.5427 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3372(4) 0.5556(5) 0.4890(2) 0.0373(12) Uani 1 1 d . . . . .
H25 H 0.3974 0.5178 0.5226 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2666(4) 0.4953(5) 0.46822(19) 0.0342(12) Uani 1 1 d . . . . .
H26 H 0.2695 0.4091 0.4848 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1898(4) 0.5815(4) 0.42013(18) 0.0284(11) Uani 1 1 d . . . . .
H27 H 0.1305 0.5657 0.3971 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2134(4) 0.6948(4) 0.41130(18) 0.0257(10) Uani 1 1 d . . . . .
C29 C 0.3052(4) 0.6806(5) 0.4541(2) 0.0346(12) Uani 1 1 d . . . . .
H29 H 0.3401 0.7436 0.4582 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1370(3) 0.7622(4) 0.76308(17) 0.0163(9) Uani 1 1 d . . . . .
C31 C 0.1027(4) 0.8964(4) 0.74418(18) 0.0216(10) Uani 1 1 d . . . . .
H31 H 0.1183 0.9423 0.7066 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0419(4) 0.9515(4) 0.78792(18) 0.0242(10) Uani 1 1 d . . . . .
H32 H 0.0067 1.0424 0.7858 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0388(4) 0.8545(4) 0.83536(18) 0.0238(10) Uani 1 1 d . . . . .
H33 H 0.0013 0.8657 0.8718 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0981(4) 0.7378(4) 0.81997(17) 0.0200(10) Uani 1 1 d . . . . .
H34 H 0.1111 0.6539 0.8448 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4076(4) 0.7724(5) 0.8176(2) 0.0397(13) Uani 1 1 d . . . . .
H35 H 0.4594 0.7155 0.7951 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3542(4) 0.9060(5) 0.7992(2) 0.0372(13) Uani 1 1 d . . . . .
H36 H 0.3640 0.9574 0.7620 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2850(4) 0.9524(4) 0.84405(19) 0.0300(11) Uani 1 1 d . . . . .
H37 H 0.2396 1.0411 0.8441 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2962(4) 0.8457(5) 0.88879(19) 0.0322(12) Uani 1 1 d . . . . .
C39 C 0.3712(4) 0.7357(5) 0.8729(2) 0.0382(13) Uani 1 1 d . . . . .
H39 H 0.3934 0.6489 0.8962 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6859(4) 0.4685(3) 0.80534(17) 0.0156(9) Uani 1 1 d . . . . .
C41 C 0.7246(4) 0.5031(4) 0.85233(17) 0.0190(9) Uani 1 1 d . . . . .
C42 C 0.7420(4) 0.6197(4) 0.84300(16) 0.0164(9) Uani 1 1 d . . . . .
C43 C 0.7286(3) 0.6959(4) 0.78630(16) 0.0146(9) Uani 1 1 d . . . . .
C44 C 0.6863(4) 0.6628(4) 0.74069(16) 0.0160(9) Uani 1 1 d . . . . .
C45 C 0.6670(4) 0.5463(4) 0.75003(16) 0.0149(9) Uani 1 1 d . . . . .
C46 C 0.7574(4) 0.4109(4) 0.91053(17) 0.0305(12) Uani 1 1 d . . . . .
H46A H 0.6825 0.4064 0.9277 0.046 Uiso 1 1 calc R U . . .
H46B H 0.8014 0.4386 0.9349 0.046 Uiso 1 1 calc R U . . .
H46C H 0.8091 0.3288 0.9061 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7748(4) 0.8055(4) 0.77474(17) 0.0218(10) Uani 1 1 d . . . . .
H47A H 0.8021 0.8183 0.7363 0.033 Uiso 1 1 calc R U . . .
H47B H 0.8430 0.7866 0.8019 0.033 Uiso 1 1 calc R U . . .
H47C H 0.7084 0.8807 0.7786 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6300(4) 0.5055(4) 0.70076(16) 0.0214(10) Uani 1 1 d . . . . .
H48A H 0.6267 0.5666 0.6655 0.032 Uiso 1 1 calc R U . . .
H48B H 0.5495 0.4991 0.7061 0.032 Uiso 1 1 calc R U . . .
H48C H 0.6900 0.4247 0.6990 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7831(4) 0.6656(4) 0.88960(17) 0.0204(10) Uani 1 1 d . . . . .
C50 C 0.8950(4) 0.6073(4) 0.92658(17) 0.0243(10) Uani 1 1 d . . . . .
H50 H 0.9528 0.5198 0.9320 0.029 Uiso 1 1 calc R U . . .
C51 C 0.9064(4) 0.6965(4) 0.95480(18) 0.0278(11) Uani 1 1 d . . . . .
H51 H 0.9745 0.6819 0.9825 0.033 Uiso 1 1 calc R U . . .
C52 C 0.8028(4) 0.8103(4) 0.93657(17) 0.0275(11) Uani 1 1 d . . . . .
H52 H 0.7875 0.8887 0.9487 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7258(4) 0.7914(4) 0.89677(17) 0.0224(10) Uani 1 1 d . . . . .
H53 H 0.6474 0.8543 0.8771 0.027 Uiso 1 1 calc R U . . .
C54 C 0.6115(5) 0.5941(5) 1.00110(19) 0.0354(12) Uani 1 1 d . . . . .
H54 H 0.5701 0.5602 0.9773 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7229(5) 0.5242(5) 1.03562(19) 0.0357(12) Uani 1 1 d . . . . .
H55 H 0.7715 0.4340 1.0404 0.043 Uiso 1 1 calc R U . . .
C56 C 0.7532(5) 0.6086(4) 1.06214(18) 0.0305(11) Uani 1 1 d . . . . .
H56 H 0.8254 0.5871 1.0887 0.037 Uiso 1 1 calc R U . . .
C57 C 0.6586(4) 0.7289(5) 1.04273(18) 0.0306(11) Uani 1 1 d . . . . .
C58 C 0.5705(4) 0.7210(5) 1.00468(19) 0.0331(12) Uani 1 1 d . . . . .
H58 H 0.4954 0.7901 0.9851 0.040 Uiso 1 1 calc R U . . .
C59 C 0.6712(3) 0.7510(4) 0.68192(16) 0.0151(9) Uani 1 1 d . . . . .
C60 C 0.6101(4) 0.8845(4) 0.66989(17) 0.0189(9) Uani 1 1 d . . . . .
H60 H 0.5594 0.9317 0.6962 0.023 Uiso 1 1 calc R U . . .
C61 C 0.6389(4) 0.9378(4) 0.61447(17) 0.0218(10) Uani 1 1 d . . . . .
H61 H 0.6123 1.0282 0.5959 0.026 Uiso 1 1 calc R U . . .
C62 C 0.7136(4) 0.8389(4) 0.59082(18) 0.0247(10) Uani 1 1 d . . . . .
H62 H 0.7474 0.8482 0.5528 0.030 Uiso 1 1 calc R U . . .
C63 C 0.7332(4) 0.7239(4) 0.63191(17) 0.0197(10) Uani 1 1 d . . . . .
H63 H 0.7808 0.6393 0.6266 0.024 Uiso 1 1 calc R U . . .
C64 C 0.3866(4) 0.7847(5) 0.6249(2) 0.0385(14) Uani 1 1 d . . . . .
H64 H 0.3623 0.7475 0.6623 0.046 Uiso 1 1 calc R U . . .
C65 C 0.3597(4) 0.9162(4) 0.5995(2) 0.0328(12) Uani 1 1 d . . . . .
C66 C 0.4096(4) 0.9285(4) 0.54502(18) 0.0294(11) Uani 1 1 d . . . . .
H66 H 0.4045 1.0079 0.5181 0.035 Uiso 1 1 calc R U . . .
C67 C 0.4663(5) 0.8085(5) 0.5362(2) 0.0360(12) Uani 1 1 d . . . . .
H67 H 0.5100 0.7883 0.5021 0.043 Uiso 1 1 calc R U . . .
C68 C 0.4527(5) 0.7200(5) 0.5847(2) 0.0384(13) Uani 1 1 d . . . . .
H68 H 0.4857 0.6281 0.5900 0.046 Uiso 1 1 calc R U . . .
C69 C 0.0163(5) 1.4380(5) 0.7572(2) 0.0477(14) Uani 1 1 d . . . . .
H69A H 0.0714 1.4844 0.7455 0.057 Uiso 1 1 calc R U . . .
H69B H -0.0673 1.4988 0.7565 0.057 Uiso 1 1 calc R U . . .
C70 C 0.021(6) 1.035(4) 1.0052(12) 0.092(19) Uani 0.125 1 d D U P A -1
H70A H 0.1083 1.0228 0.9999 0.110 Uiso 0.125 1 calc R U P A -1
H70B H -0.0149 1.1086 1.0211 0.110 Uiso 0.125 1 calc R U P A -1
Cl3 Cl 0.0092(18) 0.9049(18) 1.0517(8) 0.088(5) Uani 0.125 1 d D U P A -1
Cl4 Cl -0.0548(16) 1.0615(14) 0.9402(7) 0.051(3) Uani 0.125 1 d D 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
Br1 C28 1.883(4) . ?
Br2 C38 1.896(5) . ?
Br3 C57 1.884(5) . ?
Br4 C65 1.889(5) . ?
Fe1 C3 2.024(4) . ?
Fe1 C4 2.025(4) . ?
Fe1 C9 2.030(4) . ?
Fe1 C8 2.035(4) . ?
Fe1 C10 2.059(4) . ?
Fe1 C7 2.068(4) . ?
Fe1 C5 2.074(4) . ?
Fe1 C2 2.076(4) . ?
Fe1 C6 2.128(4) . ?
Fe1 C1 2.138(4) . ?
Fe2 C23 1.992(5) . ?
Fe2 C24 2.010(5) . ?
Fe2 C28 2.021(4) . ?
Fe2 C22 2.031(4) . ?
Fe2 C29 2.036(4) . ?
Fe2 C25 2.038(5) . ?
Fe2 C27 2.041(4) . ?
Fe2 C26 2.049(5) . ?
Fe2 C21 2.067(4) . ?
Fe2 C20 2.089(4) . ?
Fe3 C38 2.010(4) . ?
Fe3 C32 2.016(4) . ?
Fe3 C37 2.028(4) . ?
Fe3 C36 2.028(4) . ?
Fe3 C33 2.030(4) . ?
Fe3 C31 2.034(4) . ?
Fe3 C39 2.047(5) . ?
Fe3 C35 2.053(4) . ?
Fe3 C34 2.058(4) . ?
Fe3 C30 2.092(4) . ?
Fe4 C52 2.014(4) . ?
Fe4 C57 2.018(4) . ?
Fe4 C53 2.024(4) . ?
Fe4 C51 2.035(4) . ?
Fe4 C58 2.037(5) . ?
Fe4 C56 2.038(4) . ?
Fe4 C54 2.039(4) . ?
Fe4 C55 2.044(4) . ?
Fe4 C50 2.070(4) . ?
Fe4 C49 2.083(4) . ?
Fe5 C65 2.011(4) . ?
Fe5 C61 2.018(4) . ?
Fe5 C60 2.028(4) . ?
Fe5 C66 2.034(4) . ?
Fe5 C62 2.038(4) . ?
Fe5 C64 2.043(4) . ?
Fe5 C68 2.053(4) . ?
Fe5 C67 2.054(4) . ?
Fe5 C63 2.075(4) . ?
Fe5 C59 2.103(4) . ?
Cl1 C69 1.737(5) . ?
Cl2 C69 1.734(5) . ?
C1 C5 1.431(5) . ?
C1 C2 1.438(5) . ?
C1 C11 1.497(5) . ?
C2 C3 1.402(6) . ?
C3 C4 1.417(6) . ?
C4 C5 1.414(5) . ?
C6 C10 1.417(5) . ?
C6 C7 1.433(5) . ?
C6 C40 1.505(5) . ?
C7 C8 1.416(5) . ?
C8 C9 1.409(6) . ?
C9 C10 1.418(5) . ?
C11 C16 1.402(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.404(5) . ?
C12 C17 1.519(6) . ?
C13 C14 1.413(5) . ?
C13 C20 1.496(6) . ?
C14 C15 1.406(5) . ?
C14 C18 1.509(5) . ?
C15 C16 1.408(5) . ?
C15 C30 1.509(5) . ?
C16 C19 1.495(5) . ?
C20 C21 1.422(6) . ?
C20 C24 1.435(6) . ?
C21 C22 1.417(6) . ?
C22 C23 1.411(6) . ?
C23 C24 1.386(6) . ?
C25 C26 1.413(6) . ?
C25 C29 1.421(6) . ?
C26 C27 1.409(6) . ?
C27 C28 1.411(6) . ?
C28 C29 1.428(6) . ?
C30 C34 1.420(5) . ?
C30 C31 1.431(5) . ?
C31 C32 1.401(5) . ?
C32 C33 1.412(5) . ?
C33 C34 1.422(5) . ?
C35 C39 1.394(6) . ?
C35 C36 1.417(6) . ?
C36 C37 1.417(6) . ?
C37 C38 1.407(6) . ?
C38 C39 1.401(6) . ?
C40 C45 1.389(5) . ?
C40 C41 1.411(5) . ?
C41 C42 1.412(5) . ?
C41 C46 1.506(5) . ?
C42 C43 1.414(5) . ?
C42 C49 1.498(5) . ?
C43 C44 1.391(5) . ?
C43 C47 1.519(5) . ?
C44 C45 1.421(5) . ?
C44 C59 1.507(5) . ?
C45 C48 1.494(5) . ?
C49 C53 1.429(5) . ?
C49 C50 1.432(6) . ?
C50 C51 1.411(6) . ?
C51 C52 1.414(6) . ?
C52 C53 1.422(5) . ?
C54 C55 1.407(7) . ?
C54 C58 1.409(6) . ?
C55 C56 1.431(6) . ?
C56 C57 1.415(6) . ?
C57 C58 1.420(6) . ?
C59 C63 1.421(5) . ?
C59 C60 1.423(5) . ?
C60 C61 1.412(5) . ?
C61 C62 1.404(6) . ?
C62 C63 1.412(5) . ?
C64 C68 1.404(7) . ?
C64 C65 1.433(6) . ?
C65 C66 1.409(6) . ?
C66 C67 1.384(6) . ?
C67 C68 1.408(6) . ?
C70 Cl3 1.71(3) . ?
C70 Cl4 1.71(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 40.95(16) . . ?
C3 Fe1 C9 105.07(17) . . ?
C4 Fe1 C9 101.07(18) . . ?
C3 Fe1 C8 101.97(17) . . ?
C4 Fe1 C8 125.42(17) . . ?
C9 Fe1 C8 40.58(16) . . ?
C3 Fe1 C10 138.42(17) . . ?
C4 Fe1 C10 110.95(17) . . ?
C9 Fe1 C10 40.55(15) . . ?
C8 Fe1 C10 67.68(16) . . ?
C3 Fe1 C7 130.90(16) . . ?
C4 Fe1 C7 165.76(16) . . ?
C9 Fe1 C7 68.05(17) . . ?
C8 Fe1 C7 40.37(15) . . ?
C10 Fe1 C7 67.27(16) . . ?
C3 Fe1 C5 67.54(16) . . ?
C4 Fe1 C5 40.33(15) . . ?
C9 Fe1 C5 130.57(17) . . ?
C8 Fe1 C5 165.70(16) . . ?
C10 Fe1 C5 113.13(16) . . ?
C7 Fe1 C5 153.90(16) . . ?
C3 Fe1 C2 39.97(15) . . ?
C4 Fe1 C2 68.02(17) . . ?
C9 Fe1 C2 138.05(16) . . ?
C8 Fe1 C2 111.76(16) . . ?
C10 Fe1 C2 178.36(16) . . ?
C7 Fe1 C2 113.40(16) . . ?
C5 Fe1 C2 67.00(16) . . ?
C3 Fe1 C6 169.17(16) . . ?
C4 Fe1 C6 145.88(16) . . ?
C9 Fe1 C6 67.40(16) . . ?
C8 Fe1 C6 67.21(15) . . ?
C10 Fe1 C6 39.50(15) . . ?
C7 Fe1 C6 39.90(14) . . ?
C5 Fe1 C6 123.20(15) . . ?
C2 Fe1 C6 141.93(16) . . ?
C3 Fe1 C1 67.21(16) . . ?
C4 Fe1 C1 67.66(16) . . ?
C9 Fe1 C1 168.70(17) . . ?
C8 Fe1 C1 146.85(16) . . ?
C10 Fe1 C1 141.22(15) . . ?
C7 Fe1 C1 123.18(16) . . ?
C5 Fe1 C1 39.67(15) . . ?
C2 Fe1 C1 39.87(14) . . ?
C6 Fe1 C1 121.38(15) . . ?
C23 Fe2 C24 40.51(17) . . ?
C23 Fe2 C28 103.39(18) . . ?
C24 Fe2 C28 122.02(17) . . ?
C23 Fe2 C22 41.06(18) . . ?
C24 Fe2 C22 68.34(19) . . ?
C28 Fe2 C22 117.88(18) . . ?
C23 Fe2 C29 116.8(2) . . ?
C24 Fe2 C29 105.44(19) . . ?
C28 Fe2 C29 41.21(17) . . ?
C22 Fe2 C29 152.6(2) . . ?
C23 Fe2 C25 154.2(2) . . ?
C24 Fe2 C25 121.94(19) . . ?
C28 Fe2 C25 68.21(18) . . ?
C22 Fe2 C25 164.6(2) . . ?
C29 Fe2 C25 40.82(18) . . ?
C23 Fe2 C27 122.18(18) . . ?
C24 Fe2 C27 158.79(18) . . ?
C28 Fe2 C27 40.65(16) . . ?
C22 Fe2 C27 106.51(18) . . ?
C29 Fe2 C27 69.17(18) . . ?
C25 Fe2 C27 68.15(18) . . ?
C23 Fe2 C26 160.76(19) . . ?
C24 Fe2 C26 158.61(18) . . ?
C28 Fe2 C26 68.01(18) . . ?
C22 Fe2 C26 126.3(2) . . ?
C29 Fe2 C26 68.77(19) . . ?
C25 Fe2 C26 40.46(17) . . ?
C27 Fe2 C26 40.31(17) . . ?
C23 Fe2 C21 68.29(18) . . ?
C24 Fe2 C21 67.82(18) . . ?
C28 Fe2 C21 154.88(17) . . ?
C22 Fe2 C21 40.43(17) . . ?
C29 Fe2 C21 163.84(18) . . ?
C25 Fe2 C21 129.15(19) . . ?
C27 Fe2 C21 122.47(18) . . ?
C26 Fe2 C21 111.82(19) . . ?
C23 Fe2 C20 68.66(17) . . ?
C24 Fe2 C20 40.91(16) . . ?
C28 Fe2 C20 160.87(17) . . ?
C22 Fe2 C20 68.25(17) . . ?
C29 Fe2 C20 125.45(18) . . ?
C25 Fe2 C20 111.00(18) . . ?
C27 Fe2 C20 158.22(17) . . ?
C26 Fe2 C20 124.71(17) . . ?
C21 Fe2 C20 40.02(15) . . ?
C38 Fe3 C32 120.97(19) . . ?
C38 Fe3 C37 40.78(17) . . ?
C32 Fe3 C37 101.79(18) . . ?
C38 Fe3 C36 67.98(18) . . ?
C32 Fe3 C36 117.23(19) . . ?
C37 Fe3 C36 40.88(17) . . ?
C38 Fe3 C33 105.43(18) . . ?
C32 Fe3 C33 40.85(16) . . ?
C37 Fe3 C33 116.01(18) . . ?
C36 Fe3 C33 151.70(19) . . ?
C38 Fe3 C31 157.64(18) . . ?
C32 Fe3 C31 40.48(16) . . ?
C37 Fe3 C31 120.94(17) . . ?
C36 Fe3 C31 106.68(18) . . ?
C33 Fe3 C31 68.43(16) . . ?
C38 Fe3 C39 40.40(18) . . ?
C32 Fe3 C39 159.69(19) . . ?
C37 Fe3 C39 68.63(19) . . ?
C36 Fe3 C39 67.90(19) . . ?
C33 Fe3 C39 125.83(18) . . ?
C31 Fe3 C39 159.75(19) . . ?
C38 Fe3 C35 67.4(2) . . ?
C32 Fe3 C35 155.0(2) . . ?
C37 Fe3 C35 68.52(19) . . ?
C36 Fe3 C35 40.63(18) . . ?
C33 Fe3 C35 164.16(19) . . ?
C31 Fe3 C35 123.60(19) . . ?
C39 Fe3 C35 39.74(18) . . ?
C38 Fe3 C34 122.44(17) . . ?
C32 Fe3 C34 68.10(16) . . ?
C37 Fe3 C34 153.80(17) . . ?
C36 Fe3 C34 165.27(18) . . ?
C33 Fe3 C34 40.71(15) . . ?
C31 Fe3 C34 67.77(16) . . ?
C39 Fe3 C34 112.28(18) . . ?
C35 Fe3 C34 130.08(18) . . ?
C38 Fe3 C30 159.08(17) . . ?
C32 Fe3 C30 68.15(16) . . ?
C37 Fe3 C30 160.13(17) . . ?
C36 Fe3 C30 127.09(17) . . ?
C33 Fe3 C30 68.28(16) . . ?
C31 Fe3 C30 40.55(15) . . ?
C39 Fe3 C30 126.18(18) . . ?
C35 Fe3 C30 113.07(17) . . ?
C34 Fe3 C30 40.01(14) . . ?
C52 Fe4 C57 102.70(18) . . ?
C52 Fe4 C53 41.23(15) . . ?
C57 Fe4 C53 121.27(18) . . ?
C52 Fe4 C51 40.89(17) . . ?
C57 Fe4 C51 117.87(17) . . ?
C53 Fe4 C51 68.72(17) . . ?
C52 Fe4 C58 116.75(19) . . ?
C57 Fe4 C58 40.99(17) . . ?
C53 Fe4 C58 105.00(19) . . ?
C51 Fe4 C58 152.51(19) . . ?
C52 Fe4 C56 121.10(17) . . ?
C57 Fe4 C56 40.82(18) . . ?
C53 Fe4 C56 158.16(17) . . ?
C51 Fe4 C56 106.19(18) . . ?
C58 Fe4 C56 69.22(19) . . ?
C52 Fe4 C54 154.1(2) . . ?
C57 Fe4 C54 67.95(18) . . ?
C53 Fe4 C54 121.60(19) . . ?
C51 Fe4 C54 164.9(2) . . ?
C58 Fe4 C54 40.47(18) . . ?
C56 Fe4 C54 68.42(18) . . ?
C52 Fe4 C55 160.47(18) . . ?
C57 Fe4 C55 68.41(19) . . ?
C53 Fe4 C55 158.22(18) . . ?
C51 Fe4 C55 126.6(2) . . ?
C58 Fe4 C55 68.6(2) . . ?
C56 Fe4 C55 41.03(17) . . ?
C54 Fe4 C55 40.33(18) . . ?
C52 Fe4 C50 68.35(18) . . ?
C57 Fe4 C50 154.82(17) . . ?
C53 Fe4 C50 68.28(17) . . ?
C51 Fe4 C50 40.20(16) . . ?
C58 Fe4 C50 164.15(17) . . ?
C56 Fe4 C50 122.37(18) . . ?
C54 Fe4 C50 129.78(18) . . ?
C55 Fe4 C50 111.97(19) . . ?
C52 Fe4 C49 68.72(16) . . ?
C57 Fe4 C49 160.09(18) . . ?
C53 Fe4 C49 40.70(15) . . ?
C51 Fe4 C49 68.08(16) . . ?
C58 Fe4 C49 125.43(18) . . ?
C56 Fe4 C49 158.94(18) . . ?
C54 Fe4 C49 111.58(17) . . ?
C55 Fe4 C49 125.09(17) . . ?
C50 Fe4 C49 40.35(15) . . ?
C65 Fe5 C61 112.44(19) . . ?
C65 Fe5 C60 106.47(18) . . ?
C61 Fe5 C60 40.86(15) . . ?
C65 Fe5 C66 40.78(17) . . ?
C61 Fe5 C66 104.35(17) . . ?
C60 Fe5 C66 127.56(18) . . ?
C65 Fe5 C62 144.93(18) . . ?
C61 Fe5 C62 40.48(16) . . ?
C60 Fe5 C62 68.26(17) . . ?
C66 Fe5 C62 113.40(17) . . ?
C65 Fe5 C64 41.38(18) . . ?
C61 Fe5 C64 147.1(2) . . ?
C60 Fe5 C64 116.73(19) . . ?
C66 Fe5 C64 68.95(18) . . ?
C62 Fe5 C64 172.2(2) . . ?
C65 Fe5 C68 67.7(2) . . ?
C61 Fe5 C68 167.82(18) . . ?
C60 Fe5 C68 151.32(18) . . ?
C66 Fe5 C68 67.42(19) . . ?
C62 Fe5 C68 133.0(2) . . ?
C64 Fe5 C68 40.10(19) . . ?
C65 Fe5 C67 67.5(2) . . ?
C61 Fe5 C67 127.95(17) . . ?
C60 Fe5 C67 165.74(17) . . ?
C66 Fe5 C67 39.59(18) . . ?
C62 Fe5 C67 108.76(18) . . ?
C64 Fe5 C67 67.96(19) . . ?
C68 Fe5 C67 40.10(17) . . ?
C65 Fe5 C63 171.30(17) . . ?
C61 Fe5 C63 67.57(16) . . ?
C60 Fe5 C63 67.52(16) . . ?
C66 Fe5 C63 147.87(17) . . ?
C62 Fe5 C63 40.12(15) . . ?
C64 Fe5 C63 134.60(17) . . ?
C68 Fe5 C63 114.22(19) . . ?
C67 Fe5 C63 119.86(19) . . ?
C65 Fe5 C59 131.65(17) . . ?
C61 Fe5 C59 67.81(15) . . ?
C60 Fe5 C59 40.24(15) . . ?
C66 Fe5 C59 167.48(18) . . ?
C62 Fe5 C59 67.52(15) . . ?
C64 Fe5 C59 111.92(16) . . ?
C68 Fe5 C59 121.85(17) . . ?
C67 Fe5 C59 152.91(18) . . ?
C63 Fe5 C59 39.77(15) . . ?
C5 C1 C2 106.0(3) . . ?
C5 C1 C11 127.0(4) . . ?
C2 C1 C11 125.3(4) . . ?
C5 C1 Fe1 67.8(2) . . ?
C2 C1 Fe1 67.7(2) . . ?
C11 C1 Fe1 140.4(3) . . ?
C3 C2 C1 108.5(4) . . ?
C3 C2 Fe1 68.0(2) . . ?
C1 C2 Fe1 72.4(2) . . ?
C2 C3 C4 109.0(4) . . ?
C2 C3 Fe1 72.0(2) . . ?
C4 C3 Fe1 69.6(2) . . ?
C5 C4 C3 107.2(4) . . ?
C5 C4 Fe1 71.7(2) . . ?
C3 C4 Fe1 69.5(2) . . ?
C4 C5 C1 109.3(4) . . ?
C4 C5 Fe1 68.0(2) . . ?
C1 C5 Fe1 72.6(2) . . ?
C10 C6 C7 106.7(3) . . ?
C10 C6 C40 125.1(3) . . ?
C7 C6 C40 126.8(4) . . ?
C10 C6 Fe1 67.6(2) . . ?
C7 C6 Fe1 67.8(2) . . ?
C40 C6 Fe1 139.5(3) . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 Fe1 68.5(2) . . ?
C6 C7 Fe1 72.3(2) . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 Fe1 69.5(2) . . ?
C7 C8 Fe1 71.1(2) . . ?
C8 C9 C10 107.5(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 70.8(2) . . ?
C6 C10 C9 109.1(4) . . ?
C6 C10 Fe1 72.9(2) . . ?
C9 C10 Fe1 68.6(2) . . ?
C16 C11 C12 120.8(4) . . ?
C16 C11 C1 121.7(4) . . ?
C12 C11 C1 117.4(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 C17 121.2(4) . . ?
C11 C12 C17 119.1(4) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 C20 124.2(4) . . ?
C14 C13 C20 115.9(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C18 121.3(4) . . ?
C13 C14 C18 118.5(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 C30 117.8(3) . . ?
C16 C15 C30 122.2(4) . . ?
C11 C16 C15 119.6(4) . . ?
C11 C16 C19 119.2(4) . . ?
C15 C16 C19 121.2(4) . . ?
C21 C20 C24 105.6(4) . . ?
C21 C20 C13 129.5(4) . . ?
C24 C20 C13 123.8(4) . . ?
C21 C20 Fe2 69.2(2) . . ?
C24 C20 Fe2 66.6(2) . . ?
C13 C20 Fe2 137.4(3) . . ?
C22 C21 C20 109.0(4) . . ?
C22 C21 Fe2 68.4(2) . . ?
C20 C21 Fe2 70.8(2) . . ?
C23 C22 C21 107.4(4) . . ?
C23 C22 Fe2 68.0(3) . . ?
C21 C22 Fe2 71.2(3) . . ?
C24 C23 C22 108.5(4) . . ?
C24 C23 Fe2 70.4(3) . . ?
C22 C23 Fe2 70.9(3) . . ?
C23 C24 C20 109.5(4) . . ?
C23 C24 Fe2 69.1(3) . . ?
C20 C24 Fe2 72.5(2) . . ?
C26 C25 C29 109.0(4) . . ?
C26 C25 Fe2 70.2(3) . . ?
C29 C25 Fe2 69.5(3) . . ?
C27 C26 C25 108.1(4) . . ?
C27 C26 Fe2 69.5(3) . . ?
C25 C26 Fe2 69.4(3) . . ?
C26 C27 C28 107.6(4) . . ?
C26 C27 Fe2 70.1(3) . . ?
C28 C27 Fe2 68.9(2) . . ?
C27 C28 C29 109.2(4) . . ?
C27 C28 Br1 125.5(3) . . ?
C29 C28 Br1 125.3(3) . . ?
C27 C28 Fe2 70.4(2) . . ?
C29 C28 Fe2 70.0(3) . . ?
Br1 C28 Fe2 126.9(2) . . ?
C25 C29 C28 106.1(4) . . ?
C25 C29 Fe2 69.7(3) . . ?
C28 C29 Fe2 68.8(2) . . ?
C34 C30 C31 106.3(3) . . ?
C34 C30 C15 127.5(3) . . ?
C31 C30 C15 125.5(4) . . ?
C34 C30 Fe3 68.7(2) . . ?
C31 C30 Fe3 67.6(2) . . ?
C15 C30 Fe3 135.6(3) . . ?
C32 C31 C30 108.8(4) . . ?
C32 C31 Fe3 69.1(2) . . ?
C30 C31 Fe3 71.9(2) . . ?
C31 C32 C33 108.7(4) . . ?
C31 C32 Fe3 70.5(2) . . ?
C33 C32 Fe3 70.1(2) . . ?
C32 C33 C34 107.2(4) . . ?
C32 C33 Fe3 69.1(2) . . ?
C34 C33 Fe3 70.7(2) . . ?
C30 C34 C33 109.0(4) . . ?
C30 C34 Fe3 71.3(2) . . ?
C33 C34 Fe3 68.6(2) . . ?
C39 C35 C36 108.1(4) . . ?
C39 C35 Fe3 69.9(3) . . ?
C36 C35 Fe3 68.7(3) . . ?
C37 C36 C35 108.4(4) . . ?
C37 C36 Fe3 69.6(2) . . ?
C35 C36 Fe3 70.6(2) . . ?
C38 C37 C36 106.2(4) . . ?
C38 C37 Fe3 68.9(2) . . ?
C36 C37 Fe3 69.6(2) . . ?
C39 C38 C37 109.8(4) . . ?
C39 C38 Br2 124.3(4) . . ?
C37 C38 Br2 125.8(4) . . ?
C39 C38 Fe3 71.2(3) . . ?
C37 C38 Fe3 70.3(2) . . ?
Br2 C38 Fe3 126.5(2) . . ?
C35 C39 C38 107.5(4) . . ?
C35 C39 Fe3 70.4(3) . . ?
C38 C39 Fe3 68.4(3) . . ?
C45 C40 C41 121.0(3) . . ?
C45 C40 C6 122.6(3) . . ?
C41 C40 C6 116.1(3) . . ?
C40 C41 C42 119.3(3) . . ?
C40 C41 C46 119.7(3) . . ?
C42 C41 C46 120.7(4) . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 C49 123.8(3) . . ?
C43 C42 C49 116.5(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 C47 120.2(3) . . ?
C42 C43 C47 119.2(3) . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 C59 117.0(3) . . ?
C45 C44 C59 122.9(3) . . ?
C40 C45 C44 119.5(3) . . ?
C40 C45 C48 119.9(3) . . ?
C44 C45 C48 120.6(3) . . ?
C53 C49 C50 106.9(4) . . ?
C53 C49 C42 123.5(4) . . ?
C50 C49 C42 128.6(4) . . ?
C53 C49 Fe4 67.5(2) . . ?
C50 C49 Fe4 69.3(2) . . ?
C42 C49 Fe4 137.0(3) . . ?
C51 C50 C49 108.3(4) . . ?
C51 C50 Fe4 68.6(3) . . ?
C49 C50 Fe4 70.3(2) . . ?
C50 C51 C52 108.6(4) . . ?
C50 C51 Fe4 71.2(2) . . ?
C52 C51 Fe4 68.8(2) . . ?
C51 C52 C53 107.8(4) . . ?
C51 C52 Fe4 70.4(2) . . ?
C53 C52 Fe4 69.8(2) . . ?
C52 C53 C49 108.4(4) . . ?
C52 C53 Fe4 69.0(2) . . ?
C49 C53 Fe4 71.8(2) . . ?
C55 C54 C58 109.5(4) . . ?
C55 C54 Fe4 70.0(3) . . ?
C58 C54 Fe4 69.7(2) . . ?
C54 C55 C56 107.7(4) . . ?
C54 C55 Fe4 69.6(3) . . ?
C56 C55 Fe4 69.3(2) . . ?
C57 C56 C55 106.7(4) . . ?
C57 C56 Fe4 68.8(2) . . ?
C55 C56 Fe4 69.7(2) . . ?
C56 C57 C58 109.5(4) . . ?
C56 C57 Br3 125.1(3) . . ?
C58 C57 Br3 125.4(4) . . ?
C56 C57 Fe4 70.4(3) . . ?
C58 C57 Fe4 70.2(3) . . ?
Br3 C57 Fe4 126.4(2) . . ?
C54 C58 C57 106.5(4) . . ?
C54 C58 Fe4 69.8(3) . . ?
C57 C58 Fe4 68.8(3) . . ?
C63 C59 C60 106.6(3) . . ?
C63 C59 C44 127.8(4) . . ?
C60 C59 C44 124.5(4) . . ?
C63 C59 Fe5 69.1(2) . . ?
C60 C59 Fe5 67.0(2) . . ?
C44 C59 Fe5 137.8(3) . . ?
C61 C60 C59 108.4(4) . . ?
C61 C60 Fe5 69.2(2) . . ?
C59 C60 Fe5 72.7(2) . . ?
C62 C61 C60 108.2(4) . . ?
C62 C61 Fe5 70.5(2) . . ?
C60 C61 Fe5 69.9(2) . . ?
C61 C62 C63 107.9(4) . . ?
C61 C62 Fe5 69.0(2) . . ?
C63 C62 Fe5 71.3(2) . . ?
C62 C63 C59 108.7(4) . . ?
C62 C63 Fe5 68.5(2) . . ?
C59 C63 Fe5 71.2(2) . . ?
C68 C64 C65 106.0(4) . . ?
C68 C64 Fe5 70.3(3) . . ?
C65 C64 Fe5 68.1(2) . . ?
C66 C65 C64 108.6(4) . . ?
C66 C65 Br4 123.8(4) . . ?
C64 C65 Br4 127.7(4) . . ?
C66 C65 Fe5 70.5(3) . . ?
C64 C65 Fe5 70.5(3) . . ?
Br4 C65 Fe5 125.8(2) . . ?
C67 C66 C65 107.8(4) . . ?
C67 C66 Fe5 71.0(3) . . ?
C65 C66 Fe5 68.7(2) . . ?
C66 C67 C68 108.6(5) . . ?
C66 C67 Fe5 69.4(2) . . ?
C68 C67 Fe5 69.9(3) . . ?
C64 C68 C67 109.0(5) . . ?
C64 C68 Fe5 69.6(2) . . ?
C67 C68 Fe5 70.0(3) . . ?
Cl2 C69 Cl1 111.5(3) . . ?
Cl3 C70 Cl4 110(3) . . ?

_refine_diff_density_max         1.741
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_try2
_database_code_depnum_ccdc_archive 'CCDC 1990283'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 B3 Fe3 P3'
_chemical_formula_weight         1224.13

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   17.2440(3)
_cell_length_b                   17.2440(3)
_cell_length_c                   33.5908(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8650.2(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    130
_cell_measurement_reflns_used    5381
_cell_measurement_theta_min      2.9820
_cell_measurement_theta_max      23.9360

_exptl_crystal_description       pyramide
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             3816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            24383
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             3638
_reflns_number_gt                3238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.850
_reflns_Friedel_fraction_full    0.866

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+10.1169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1174 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.026(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3638
_refine_ls_number_parameters     256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.0243(3) 0.9333(3) -0.02675(15) 0.0265(11) Uani 1 1 d . . . . .
B1 B -0.2016(4) 0.6965(5) 0.0438(2) 0.0332(14) Uani 1 1 d . . . . .
P1 P -0.13026(9) 0.64629(9) 0.06206(4) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.0895(3) 1.0237(3) -0.02684(15) 0.0285(12) Uani 1 1 d . . . . .
H2 H 0.1496 1.0398 -0.0270 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0503(4) 0.8639(3) -0.02978(15) 0.0276(12) Uani 1 1 d . . . . .
C4 C -0.0092(4) 0.7696(4) -0.03573(16) 0.0310(12) Uani 1 1 d . . . . .
H4 H -0.0747 0.7393 -0.0369 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0441(4) 0.7281(4) -0.03970(15) 0.0354(14) Uani 1 1 d . . . . .
H5 H 0.0213 0.6642 -0.0442 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1396(4) 0.7795(4) 0.06003(16) 0.0345(14) Uani 1 1 d . . . . .
H10 H 0.1984 0.7840 0.0575 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1336(4) 0.7934(4) -0.03584(17) 0.0356(14) Uani 1 1 d . . . . .
H6 H 0.1846 0.7832 -0.0373 0.043 Uiso 1 1 calc R U . . .
C17 C -0.1157(4) 0.5913(4) 0.17973(18) 0.0432(15) Uani 1 1 d . . . . .
H17 H -0.0721 0.6103 0.1995 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0126(3) 0.7226(3) 0.06178(16) 0.0272(11) Uani 1 1 d . . . . .
C12 C 0.0304(4) 0.8171(4) 0.06706(16) 0.0336(13) Uani 1 1 d . . . . .
H12 H 0.0003 0.8520 0.0710 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0566(4) 0.7003(4) 0.05749(15) 0.0312(12) Uani 1 1 d . . . . .
H9 H 0.0475 0.6401 0.0529 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1390(4) 0.8769(4) -0.02961(16) 0.0314(12) Uani 1 1 d . . . . .
H7 H 0.1942 0.9343 -0.0258 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1245(4) 0.8518(4) 0.06608(15) 0.0347(13) Uani 1 1 d . . . . .
H11 H 0.1706 0.9149 0.0690 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1560(4) 0.6024(4) 0.11245(16) 0.0300(12) Uani 1 1 d . . . . .
C18 C -0.0933(4) 0.6285(4) 0.14229(17) 0.0371(14) Uani 1 1 d . . . . .
H18 H -0.0344 0.6723 0.1371 0.044 Uiso 1 1 calc R U . . .
C15 C -0.2661(4) 0.4984(4) 0.15845(19) 0.0471(15) Uani 1 1 d . . . . .
H15 H -0.3247 0.4542 0.1637 0.057 Uiso 1 1 calc R U . . .
C16 C -0.2022(4) 0.5261(4) 0.18812(17) 0.0419(15) Uani 1 1 d . . . . .
H16 H -0.2174 0.5011 0.2134 0.050 Uiso 1 1 calc R U . . .
C23 C -0.1825(5) 0.4665(4) -0.0268(2) 0.0480(16) Uani 1 1 d . . . . .
H23 H -0.2000 0.4595 -0.0533 0.058 Uiso 1 1 calc R U . . .
C21 C -0.1381(5) 0.4175(5) 0.02834(19) 0.059(2) Uani 1 1 d . . . . .
H21 H -0.1249 0.3761 0.0396 0.071 Uiso 1 1 calc R U . . .
C20 C -0.1276(5) 0.4881(4) 0.0502(2) 0.0530(18) Uani 1 1 d . . . . .
H20 H -0.1087 0.4941 0.0765 0.064 Uiso 1 1 calc R U . . .
C22 C -0.1677(5) 0.4064(5) -0.0099(2) 0.0558(17) Uani 1 1 d . . . . .
H22 H -0.1775 0.3560 -0.0241 0.067 Uiso 1 1 calc R U . . .
C14 C -0.2431(4) 0.5360(4) 0.12118(18) 0.0450(16) Uani 1 1 d . . . . .
H14 H -0.2867 0.5167 0.1014 0.054 Uiso 1 1 calc R U . . .
C24 C -0.1724(4) 0.5410(4) -0.00555(17) 0.0425(15) Uani 1 1 d . . . . .
H24 H -0.1841 0.5826 -0.0176 0.051 Uiso 1 1 calc R U . . .
H1B H -0.202(3) 0.696(3) 0.0108(17) 0.032(15) Uiso 1 1 d . . . . .
H1C H -0.266(4) 0.652(4) 0.0540(15) 0.036(15) Uiso 1 1 d . . . . .
H1A H -0.175(5) 0.767(5) 0.061(2) 0.07(2) Uiso 1 1 d . . . . .
C19 C -0.1449(3) 0.5514(4) 0.03354(16) 0.0316(12) Uani 1 1 d . . . . .
Fe1 Fe 0.06631(5) 0.78888(5) 0.01424(2) 0.02613(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(7) . ?
C1 C2 1.398(7) 3_465 ?
C1 C3 1.477(7) . ?
B1 P1 1.924(6) . ?
P1 C8 1.782(5) . ?
P1 C19 1.802(5) . ?
P1 C13 1.816(6) . ?
C2 C1 1.398(7) 2_675 ?
C3 C7 1.430(7) . ?
C3 C4 1.438(7) . ?
C3 Fe1 2.072(5) . ?
C4 C5 1.425(8) . ?
C4 Fe1 2.047(5) . ?
C5 C6 1.389(9) . ?
C5 Fe1 2.031(5) . ?
C10 C9 1.403(8) . ?
C10 C11 1.411(8) . ?
C10 Fe1 2.048(5) . ?
C6 C7 1.413(7) . ?
C6 Fe1 2.023(5) . ?
C17 C16 1.375(8) . ?
C17 C18 1.377(8) . ?
C8 C12 1.423(7) . ?
C8 C9 1.433(7) . ?
C8 Fe1 2.038(5) . ?
C12 C11 1.421(8) . ?
C12 Fe1 2.017(5) . ?
C9 Fe1 2.054(5) . ?
C7 Fe1 2.035(5) . ?
C11 Fe1 2.032(5) . ?
C13 C18 1.375(8) . ?
C13 C14 1.391(8) . ?
C15 C14 1.374(8) . ?
C15 C16 1.382(8) . ?
C23 C22 1.314(9) . ?
C23 C24 1.401(8) . ?
C21 C20 1.355(8) . ?
C21 C22 1.360(9) . ?
C20 C19 1.384(8) . ?
C24 C19 1.377(7) . ?

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
C2 C1 C2 118.5(5) . 3_465 ?
C2 C1 C3 120.3(5) . . ?
C2 C1 C3 121.0(5) 3_465 . ?
C8 P1 C19 105.0(3) . . ?
C8 P1 C13 105.3(3) . . ?
C19 P1 C13 102.9(3) . . ?
C8 P1 B1 114.4(3) . . ?
C19 P1 B1 114.1(3) . . ?
C13 P1 B1 114.0(3) . . ?
C1 C2 C1 121.5(5) . 2_675 ?
C7 C3 C4 106.3(5) . . ?
C7 C3 C1 127.3(5) . . ?
C4 C3 C1 126.3(5) . . ?
C7 C3 Fe1 68.2(3) . . ?
C4 C3 Fe1 68.6(3) . . ?
C1 C3 Fe1 130.3(4) . . ?
C5 C4 C3 107.8(5) . . ?
C5 C4 Fe1 69.0(3) . . ?
C3 C4 Fe1 70.5(3) . . ?
C6 C5 C4 108.7(5) . . ?
C6 C5 Fe1 69.7(3) . . ?
C4 C5 Fe1 70.2(3) . . ?
C9 C10 C11 108.7(5) . . ?
C9 C10 Fe1 70.2(3) . . ?
C11 C10 Fe1 69.2(3) . . ?
C5 C6 C7 108.6(5) . . ?
C5 C6 Fe1 70.3(3) . . ?
C7 C6 Fe1 70.1(3) . . ?
C16 C17 C18 120.3(6) . . ?
C12 C8 C9 107.0(5) . . ?
C12 C8 P1 126.4(4) . . ?
C9 C8 P1 126.5(4) . . ?
C12 C8 Fe1 68.7(3) . . ?
C9 C8 Fe1 70.1(3) . . ?
P1 C8 Fe1 127.8(3) . . ?
C11 C12 C8 108.2(5) . . ?
C11 C12 Fe1 70.0(3) . . ?
C8 C12 Fe1 70.2(3) . . ?
C10 C9 C8 108.3(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 68.9(3) . . ?
C6 C7 C3 108.7(5) . . ?
C6 C7 Fe1 69.2(3) . . ?
C3 C7 Fe1 71.0(3) . . ?
C10 C11 C12 107.9(5) . . ?
C10 C11 Fe1 70.4(3) . . ?
C12 C11 Fe1 68.9(3) . . ?
C18 C13 C14 117.7(5) . . ?
C18 C13 P1 123.7(4) . . ?
C14 C13 P1 118.5(4) . . ?
C13 C18 C17 121.5(5) . . ?
C14 C15 C16 120.2(5) . . ?
C17 C16 C15 119.1(6) . . ?
C22 C23 C24 121.3(6) . . ?
C20 C21 C22 120.6(6) . . ?
C21 C20 C19 120.4(6) . . ?
C23 C22 C21 120.3(6) . . ?
C15 C14 C13 121.2(5) . . ?
C19 C24 C23 118.8(6) . . ?
C24 C19 C20 118.6(5) . . ?
C24 C19 P1 120.5(4) . . ?
C20 C19 P1 120.9(4) . . ?
C12 Fe1 C6 164.1(2) . . ?
C12 Fe1 C5 155.1(2) . . ?
C6 Fe1 C5 40.1(2) . . ?
C12 Fe1 C11 41.1(2) . . ?
C6 Fe1 C11 124.9(2) . . ?
C5 Fe1 C11 162.9(2) . . ?
C12 Fe1 C7 127.3(2) . . ?
C6 Fe1 C7 40.7(2) . . ?
C5 Fe1 C7 68.1(2) . . ?
C11 Fe1 C7 105.5(2) . . ?
C12 Fe1 C8 41.1(2) . . ?
C6 Fe1 C8 152.0(2) . . ?
C5 Fe1 C8 120.6(2) . . ?
C11 Fe1 C8 68.9(2) . . ?
C7 Fe1 C8 167.1(2) . . ?
C12 Fe1 C4 120.9(2) . . ?
C6 Fe1 C4 68.3(2) . . ?
C5 Fe1 C4 40.9(2) . . ?
C11 Fe1 C4 153.3(2) . . ?
C7 Fe1 C4 68.4(2) . . ?
C8 Fe1 C4 111.0(2) . . ?
C12 Fe1 C10 68.6(2) . . ?
C6 Fe1 C10 105.2(2) . . ?
C5 Fe1 C10 126.4(2) . . ?
C11 Fe1 C10 40.5(2) . . ?
C7 Fe1 C10 115.4(2) . . ?
C8 Fe1 C10 68.5(2) . . ?
C4 Fe1 C10 166.1(2) . . ?
C12 Fe1 C9 68.7(2) . . ?
C6 Fe1 C9 116.6(2) . . ?
C5 Fe1 C9 108.9(2) . . ?
C11 Fe1 C9 68.0(2) . . ?
C7 Fe1 C9 149.1(2) . . ?
C8 Fe1 C9 41.0(2) . . ?
C4 Fe1 C9 130.6(2) . . ?
C10 Fe1 C9 40.0(2) . . ?
C12 Fe1 C3 108.9(2) . . ?
C6 Fe1 C3 68.7(2) . . ?
C5 Fe1 C3 68.6(2) . . ?
C11 Fe1 C3 117.6(2) . . ?
C7 Fe1 C3 40.8(2) . . ?
C8 Fe1 C3 130.5(2) . . ?
C4 Fe1 C3 40.9(2) . . ?
C10 Fe1 C3 149.9(2) . . ?
C9 Fe1 C3 169.3(2) . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_P21c
_database_code_depnum_ccdc_archive 'CCDC 1990281'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Regensburg University
Germany
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Br3 F3 Fe2'
_chemical_formula_weight         736.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8725(2)
_cell_length_b                   7.36970(10)
_cell_length_c                   57.2078(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.432(2)
_cell_angle_gamma                90
_cell_volume                     4570.19(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    130
_cell_measurement_reflns_used    12594
_cell_measurement_theta_min      2.4530
_cell_measurement_theta_max      26.7050

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    6.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            39366
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         27.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9745
_reflns_number_gt                8646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+50.1528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9745
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_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
F1 F 0.6357(3) 0.8816(6) 0.17157(7) 0.0183(9) Uani 1 1 d . . . . .
F2 F 0.2319(3) 0.7677(6) 0.19088(7) 0.0196(9) Uani 1 1 d . . . . .
F3 F 0.5577(4) 0.7202(6) 0.24841(7) 0.0246(10) Uani 1 1 d . . . . .
C7 C -0.0560(6) 1.4086(9) 0.02683(12) 0.0140(14) Uani 1 1 d . . . . .
H7 H -0.1340 1.4651 0.0303 0.017 Uiso 1 1 calc R U . . .
C8 C 0.1930(7) 1.3269(10) 0.13475(13) 0.0211(16) Uani 1 1 d . . . . .
H8 H 0.1996 1.3865 0.1196 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1232(6) 1.1477(10) 0.16383(12) 0.0184(15) Uani 1 1 d . . . . .
H9 H 0.0735 1.0639 0.1725 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3654(6) 1.2913(9) 0.01605(12) 0.0164(14) Uani 1 1 d . . . . .
C11 C 0.3870(6) 0.8783(9) 0.15549(11) 0.0127(13) Uani 1 1 d . . . . .
C12 C 0.1019(6) 0.9696(9) 0.05990(12) 0.0147(14) Uani 1 1 d . . . . .
C13 C 0.5194(6) 0.7551(9) 0.22600(11) 0.0161(14) Uani 1 1 d . . . . .
C14 C 0.5558(6) 0.8418(9) 0.18759(11) 0.0116(13) Uani 1 1 d . . . . .
C15 C 0.3945(6) 0.7412(9) 0.21964(12) 0.0156(14) Uani 1 1 d . . . . .
C16 C 0.9290(6) 0.7613(10) 0.23697(12) 0.0211(16) Uani 1 1 d . . . . .
H16 H 0.9942 0.7131 0.2481 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4316(6) 0.8315(9) 0.17990(11) 0.0116(13) Uani 1 1 d . . . . .
C18 C 0.9458(7) 0.8860(10) 0.21906(14) 0.0231(16) Uani 1 1 d . . . . .
H18 H 1.0247 0.9393 0.2154 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4433(7) 1.0012(9) 0.14007(12) 0.0162(14) Uani 1 1 d . . . . .
H19 H 0.5183 1.0725 0.1438 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4911(6) 1.2774(9) 0.02087(12) 0.0152(14) Uani 1 1 d . . . . .
C21 C 0.3403(6) 1.3667(9) 0.05537(12) 0.0136(13) Uani 1 1 d . . . . .
C22 C -0.1041(7) 1.0204(10) 0.05714(14) 0.0228(16) Uani 1 1 d . . . . .
H22 H -0.1923 1.0148 0.0521 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7757(7) 1.6504(10) 0.07388(13) 0.0203(15) Uani 1 1 d . . . . .
H23 H 0.8235 1.5645 0.0652 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5391(6) 1.3072(9) 0.04343(13) 0.0164(14) Uani 1 1 d . . . . .
C25 C 0.2337(6) 1.2365(9) 0.17247(12) 0.0182(15) Uani 1 1 d . . . . .
C26 C 0.6472(7) 1.3815(10) 0.11994(13) 0.0218(16) Uani 1 1 d . . . . .
H26 H 0.7166 1.3531 0.1313 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7920(7) 0.4358(10) 0.18856(13) 0.0187(15) Uani 1 1 d . . . . .
C29 C 0.4709(6) 1.5071(9) 0.10286(12) 0.0154(14) Uani 1 1 d . . . . .
H29 H 0.3957 1.5802 0.1004 0.019 Uiso 1 1 calc R U . . .
C30 C -0.0110(6) 0.9138(9) 0.04808(13) 0.0178(15) Uani 1 1 d . . . . .
H30 H -0.0222 0.8202 0.0359 0.021 Uiso 1 1 calc R U . . .
C31 C 0.2758(7) 1.3472(10) 0.15483(12) 0.0206(15) Uani 1 1 d . . . . .
H31 H 0.3499 1.4234 0.1561 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0786(7) 1.1067(9) 0.07635(11) 0.0162(14) Uani 1 1 d . . . . .
H32 H 0.1400 1.1682 0.0870 0.019 Uiso 1 1 calc R U . . .
C33 C 0.3540(6) 0.7793(9) 0.19678(12) 0.0152(14) Uani 1 1 d . . . . .
C34 C 0.5186(6) 1.3876(9) 0.08604(12) 0.0152(14) Uani 1 1 d . . . . .
C35 C 0.7383(6) 0.8143(9) 0.21739(12) 0.0170(14) Uani 1 1 d . . . . .
C36 C 0.3701(6) 1.0013(9) 0.11830(12) 0.0160(14) Uani 1 1 d . . . . .
H36 H 0.3861 1.0735 0.1045 0.019 Uiso 1 1 calc R U . . .
C39 C 0.6053(6) 0.8042(9) 0.21038(11) 0.0141(14) Uani 1 1 d . . . . .
C40 C 0.8067(7) 1.7142(10) 0.09661(13) 0.0226(16) Uani 1 1 d . . . . .
C41 C 0.7147(7) 1.8364(10) 0.10305(13) 0.0227(16) Uani 1 1 d . . . . .
H41 H 0.7133 1.9027 0.1179 0.027 Uiso 1 1 calc R U . . .
C42 C 0.1500(6) 1.3369(9) 0.02755(11) 0.0133(13) Uani 1 1 d . . . . .
C43 C 0.4673(6) 1.3540(9) 0.06179(12) 0.0137(13) Uani 1 1 d . . . . .
C44 C 0.8293(6) 0.9189(10) 0.20668(13) 0.0187(15) Uani 1 1 d . . . . .
H44 H 0.8141 0.9993 0.1931 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5506(7) 1.5025(10) 0.12361(12) 0.0194(15) Uani 1 1 d . . . . .
H45 H 0.5406 1.5721 0.1379 0.023 Uiso 1 1 calc R U . . .
C46 C 0.8878(7) 0.3754(10) 0.20477(14) 0.0238(17) Uani 1 1 d . . . . .
H46 H 0.8796 0.2922 0.2179 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2852(6) 1.3342(9) 0.03300(11) 0.0140(13) Uani 1 1 d . . . . .
C48 C 0.0841(6) 1.2241(9) 0.01070(11) 0.0138(13) Uani 1 1 d . . . . .
H48 H 0.1204 1.1315 0.0010 0.017 Uiso 1 1 calc R U . . .
C50 C -0.0420(6) 1.2685(9) 0.01025(12) 0.0159(14) Uani 1 1 d . . . . .
H50 H -0.1086 1.2119 0.0003 0.019 Uiso 1 1 calc R U . . .
C52 C 0.2786(6) 0.8051(9) 0.14299(12) 0.0155(14) Uani 1 1 d . . . . .
H52 H 0.2209 0.7184 0.1491 0.019 Uiso 1 1 calc R U . . .
C55 C 0.9987(7) 0.4567(11) 0.19827(15) 0.0292(19) Uani 1 1 d . . . . .
H55 H 1.0811 0.4413 0.2063 0.035 Uiso 1 1 calc R U . . .
C56 C 0.8401(6) 0.5541(11) 0.17214(12) 0.0208(16) Uani 1 1 d . . . . .
H56 H 0.7940 0.6149 0.1590 0.025 Uiso 1 1 calc R U . . .
C57 C -0.0494(7) 1.1361(10) 0.07462(12) 0.0204(15) Uani 1 1 d . . . . .
H57 H -0.0931 1.2249 0.0837 0.024 Uiso 1 1 calc R U . . .
C59 C 0.2702(6) 0.8809(9) 0.12001(12) 0.0153(14) Uani 1 1 d . . . . .
H59 H 0.2050 0.8558 0.1076 0.018 Uiso 1 1 calc R U . . .
C60 C 0.8029(6) 0.7158(10) 0.23634(12) 0.0191(15) Uani 1 1 d . . . . .
H60 H 0.7655 0.6312 0.2469 0.023 Uiso 1 1 calc R U . . .
C61 C 0.6620(7) 1.7303(10) 0.06589(13) 0.0245(17) Uani 1 1 d . . . . .
H61 H 0.6169 1.7101 0.0506 0.029 Uiso 1 1 calc R U . . .
C64 C 0.0983(7) 1.2053(10) 0.14040(13) 0.0227(16) Uani 1 1 d . . . . .
H64 H 0.0286 1.1659 0.1297 0.027 Uiso 1 1 calc R U . . .
C67 C 0.9679(7) 0.5661(12) 0.17831(14) 0.0303(19) Uani 1 1 d . . . . .
H67 H 1.0262 0.6406 0.1702 0.036 Uiso 1 1 calc R U . . .
C68 C 0.0613(6) 1.4498(9) 0.03780(12) 0.0140(13) Uani 1 1 d . . . . .
H68 H 0.0792 1.5410 0.0501 0.017 Uiso 1 1 calc R U . . .
C69 C 0.6259(7) 1.8446(10) 0.08376(15) 0.0278(18) Uani 1 1 d . . . . .
H69 H 0.5500 1.9167 0.0831 0.033 Uiso 1 1 calc R U . . .
C70 C 0.6295(6) 1.3118(9) 0.09697(12) 0.0166(14) Uani 1 1 d . . . . .
H70 H 0.6837 1.2253 0.0898 0.020 Uiso 1 1 calc R U . . .
Fe6 Fe 0.02205(8) 1.18357(12) 0.04304(2) 0.01152(19) Uani 1 1 d . . . . .
F6 F 0.6623(4) 1.2948(6) 0.04800(7) 0.0218(9) Uani 1 1 d . . . . .
Fe7 Fe 0.64287(9) 1.58612(13) 0.09564(2) 0.0139(2) Uani 1 1 d . . . . .
Fe8 Fe 0.26700(9) 1.08142(13) 0.14463(2) 0.0119(2) Uani 1 1 d . . . . .
Fe9 Fe 0.87186(9) 0.64997(13) 0.20549(2) 0.0136(2) Uani 1 1 d . . . . .
Br1 Br 0.25898(6) 0.87141(10) 0.05514(2) 0.01933(15) Uani 1 1 d . . . . .
Br2 Br 0.62586(7) 0.35816(10) 0.18849(2) 0.02417(17) Uani 1 1 d . . . . .
Br3 Br 0.59489(7) 1.22396(10) -0.00299(2) 0.02244(16) Uani 1 1 d . . . . .
Br4 Br 0.28544(7) 0.67304(11) 0.24179(2) 0.02363(17) Uani 1 1 d . . . . .
F4 F 0.2664(3) 1.4083(5) 0.07233(7) 0.0159(8) Uani 1 1 d . . . . .
Br5 Br 0.30633(7) 1.22757(10) 0.20335(2) 0.02310(17) Uani 1 1 d . . . . .
F5 F 0.3192(4) 1.2665(6) -0.00625(7) 0.0216(9) Uani 1 1 d . . . . .
Br6 Br 0.95511(8) 1.65715(16) 0.11421(2) 0.0473(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C14 1.344(7) . ?
F2 C33 1.347(7) . ?
F3 C13 1.341(7) . ?
C7 C68 1.410(9) . ?
C7 C50 1.418(10) . ?
C7 Fe6 2.051(7) . ?
C8 C31 1.412(10) . ?
C8 C64 1.421(11) . ?
C8 Fe8 2.042(7) . ?
C9 C64 1.412(10) . ?
C9 C25 1.423(10) . ?
C9 Fe8 2.039(7) . ?
C10 F5 1.347(8) . ?
C10 C20 1.377(9) . ?
C10 C47 1.390(9) . ?
C11 C19 1.434(9) . ?
C11 C52 1.436(9) . ?
C11 C17 1.483(9) . ?
C11 Fe8 2.050(6) . ?
C12 C30 1.415(9) . ?
C12 C32 1.417(9) . ?
C12 Br1 1.894(7) . ?
C12 Fe6 2.010(7) . ?
C13 C15 1.382(9) . ?
C13 C39 1.390(10) . ?
C14 C17 1.390(9) . ?
C14 C39 1.399(9) . ?
C15 C33 1.376(9) . ?
C15 Br4 1.869(7) . ?
C16 C18 1.399(11) . ?
C16 C60 1.410(10) . ?
C16 Fe9 2.032(7) . ?
C17 C33 1.385(9) . ?
C18 C44 1.424(10) . ?
C18 Fe9 2.044(7) . ?
C19 C36 1.425(9) . ?
C19 Fe8 2.041(7) . ?
C20 C24 1.372(10) . ?
C20 Br3 1.879(7) . ?
C21 F4 1.343(7) . ?
C21 C47 1.391(9) . ?
C21 C43 1.404(9) . ?
C22 C57 1.410(11) . ?
C22 C30 1.411(10) . ?
C22 Fe6 2.037(7) . ?
C23 C40 1.399(10) . ?
C23 C61 1.412(10) . ?
C23 Fe7 2.034(7) . ?
C24 F6 1.348(7) . ?
C24 C43 1.399(9) . ?
C25 C31 1.402(10) . ?
C25 Br5 1.880(7) . ?
C25 Fe8 2.016(7) . ?
C26 C45 1.406(11) . ?
C26 C70 1.410(10) . ?
C26 Fe7 2.049(7) . ?
C27 C56 1.411(10) . ?
C27 C46 1.412(9) . ?
C27 Br2 1.894(7) . ?
C27 Fe9 2.013(7) . ?
C29 C45 1.415(10) . ?
C29 C34 1.431(10) . ?
C29 Fe7 2.031(6) . ?
C30 Fe6 2.044(7) . ?
C31 Fe8 2.044(7) . ?
C32 C57 1.404(10) . ?
C32 Fe6 2.037(7) . ?
C34 C70 1.428(9) . ?
C34 C43 1.476(9) . ?
C34 Fe7 2.038(7) . ?
C35 C44 1.429(10) . ?
C35 C60 1.441(9) . ?
C35 C39 1.472(9) . ?
C35 Fe9 2.047(7) . ?
C36 C59 1.412(10) . ?
C36 Fe8 2.033(7) . ?
C40 C41 1.416(10) . ?
C40 Br6 1.882(7) . ?
C40 Fe7 2.013(7) . ?
C41 C69 1.410(11) . ?
C41 Fe7 2.035(7) . ?
C42 C48 1.423(9) . ?
C42 C68 1.433(9) . ?
C42 C47 1.479(9) . ?
C42 Fe6 2.046(6) . ?
C44 Fe9 2.038(7) . ?
C45 Fe7 2.049(7) . ?
C46 C55 1.421(11) . ?
C46 Fe9 2.032(7) . ?
C48 C50 1.408(9) . ?
C48 Fe6 2.040(6) . ?
C50 Fe6 2.048(7) . ?
C52 C59 1.425(9) . ?
C52 Fe8 2.043(7) . ?
C55 C67 1.417(12) . ?
C55 Fe9 2.047(7) . ?
C56 C67 1.410(10) . ?
C56 Fe9 2.039(7) . ?
C57 Fe6 2.051(7) . ?
C59 Fe8 2.043(6) . ?
C60 Fe9 2.029(7) . ?
C61 C69 1.404(11) . ?
C61 Fe7 2.031(7) . ?
C64 Fe8 2.046(7) . ?
C67 Fe9 2.036(7) . ?
C68 Fe6 2.035(7) . ?
C69 Fe7 2.026(7) . ?
C70 Fe7 2.029(7) . ?

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
C68 C7 C50 108.3(6) . . ?
C68 C7 Fe6 69.2(4) . . ?
C50 C7 Fe6 69.6(4) . . ?
C31 C8 C64 108.0(6) . . ?
C31 C8 Fe8 69.9(4) . . ?
C64 C8 Fe8 69.8(4) . . ?
C64 C9 C25 106.6(7) . . ?
C64 C9 Fe8 70.1(4) . . ?
C25 C9 Fe8 68.6(4) . . ?
F5 C10 C20 118.1(6) . . ?
F5 C10 C47 118.9(6) . . ?
C20 C10 C47 123.0(6) . . ?
C19 C11 C52 107.7(6) . . ?
C19 C11 C17 127.0(6) . . ?
C52 C11 C17 125.3(6) . . ?
C19 C11 Fe8 69.2(4) . . ?
C52 C11 Fe8 69.2(4) . . ?
C17 C11 Fe8 127.6(4) . . ?
C30 C12 C32 109.3(6) . . ?
C30 C12 Br1 125.4(5) . . ?
C32 C12 Br1 125.3(5) . . ?
C30 C12 Fe6 70.9(4) . . ?
C32 C12 Fe6 70.5(4) . . ?
Br1 C12 Fe6 126.3(4) . . ?
F3 C13 C15 117.6(6) . . ?
F3 C13 C39 119.3(6) . . ?
C15 C13 C39 123.1(6) . . ?
F1 C14 C17 117.4(6) . . ?
F1 C14 C39 117.2(6) . . ?
C17 C14 C39 125.4(6) . . ?
C33 C15 C13 118.1(6) . . ?
C33 C15 Br4 121.7(5) . . ?
C13 C15 Br4 120.2(5) . . ?
C18 C16 C60 108.6(6) . . ?
C18 C16 Fe9 70.4(4) . . ?
C60 C16 Fe9 69.6(4) . . ?
C33 C17 C14 115.1(6) . . ?
C33 C17 C11 123.3(6) . . ?
C14 C17 C11 121.6(6) . . ?
C16 C18 C44 108.4(7) . . ?
C16 C18 Fe9 69.5(4) . . ?
C44 C18 Fe9 69.4(4) . . ?
C36 C19 C11 107.6(6) . . ?
C36 C19 Fe8 69.2(4) . . ?
C11 C19 Fe8 69.8(4) . . ?
C24 C20 C10 118.4(6) . . ?
C24 C20 Br3 120.7(5) . . ?
C10 C20 Br3 120.9(5) . . ?
F4 C21 C47 117.7(6) . . ?
F4 C21 C43 117.2(6) . . ?
C47 C21 C43 125.0(6) . . ?
C57 C22 C30 108.7(6) . . ?
C57 C22 Fe6 70.4(4) . . ?
C30 C22 Fe6 70.1(4) . . ?
C40 C23 C61 107.6(7) . . ?
C40 C23 Fe7 68.9(4) . . ?
C61 C23 Fe7 69.5(4) . . ?
F6 C24 C20 118.1(6) . . ?
F6 C24 C43 118.4(6) . . ?
C20 C24 C43 123.5(6) . . ?
C31 C25 C9 109.4(6) . . ?
C31 C25 Br5 124.1(6) . . ?
C9 C25 Br5 126.4(5) . . ?
C31 C25 Fe8 70.9(4) . . ?
C9 C25 Fe8 70.3(4) . . ?
Br5 C25 Fe8 129.4(4) . . ?
C45 C26 C70 108.7(6) . . ?
C45 C26 Fe7 69.9(4) . . ?
C70 C26 Fe7 69.0(4) . . ?
C56 C27 C46 109.8(7) . . ?
C56 C27 Br2 126.0(5) . . ?
C46 C27 Br2 124.1(6) . . ?
C56 C27 Fe9 70.6(4) . . ?
C46 C27 Fe9 70.3(4) . . ?
Br2 C27 Fe9 127.9(4) . . ?
C45 C29 C34 108.6(6) . . ?
C45 C29 Fe7 70.4(4) . . ?
C34 C29 Fe7 69.6(4) . . ?
C22 C30 C12 106.5(6) . . ?
C22 C30 Fe6 69.5(4) . . ?
C12 C30 Fe6 68.3(4) . . ?
C25 C31 C8 107.5(7) . . ?
C25 C31 Fe8 68.7(4) . . ?
C8 C31 Fe8 69.7(4) . . ?
C57 C32 C12 106.9(6) . . ?
C57 C32 Fe6 70.5(4) . . ?
C12 C32 Fe6 68.5(4) . . ?
F2 C33 C15 117.5(6) . . ?
F2 C33 C17 119.0(6) . . ?
C15 C33 C17 123.5(6) . . ?
C70 C34 C29 106.5(6) . . ?
C70 C34 C43 126.3(6) . . ?
C29 C34 C43 127.2(6) . . ?
C70 C34 Fe7 69.1(4) . . ?
C29 C34 Fe7 69.2(4) . . ?
C43 C34 Fe7 124.6(5) . . ?
C44 C35 C60 106.4(6) . . ?
C44 C35 C39 127.5(6) . . ?
C60 C35 C39 126.2(7) . . ?
C44 C35 Fe9 69.2(4) . . ?
C60 C35 Fe9 68.6(4) . . ?
C39 C35 Fe9 125.9(5) . . ?
C59 C36 C19 108.7(6) . . ?
C59 C36 Fe8 70.1(4) . . ?
C19 C36 Fe8 69.8(4) . . ?
C13 C39 C14 114.9(6) . . ?
C13 C39 C35 122.2(6) . . ?
C14 C39 C35 122.9(6) . . ?
C23 C40 C41 109.3(7) . . ?
C23 C40 Br6 123.9(6) . . ?
C41 C40 Br6 126.6(6) . . ?
C23 C40 Fe7 70.6(4) . . ?
C41 C40 Fe7 70.4(4) . . ?
Br6 C40 Fe7 129.1(4) . . ?
C69 C41 C40 106.2(7) . . ?
C69 C41 Fe7 69.3(4) . . ?
C40 C41 Fe7 68.7(4) . . ?
C48 C42 C68 107.3(6) . . ?
C48 C42 C47 125.1(6) . . ?
C68 C42 C47 127.7(6) . . ?
C48 C42 Fe6 69.4(4) . . ?
C68 C42 Fe6 69.0(4) . . ?
C47 C42 Fe6 126.8(5) . . ?
C24 C43 C21 114.5(6) . . ?
C24 C43 C34 123.7(6) . . ?
C21 C43 C34 121.8(6) . . ?
C18 C44 C35 108.3(7) . . ?
C18 C44 Fe9 69.8(4) . . ?
C35 C44 Fe9 69.9(4) . . ?
C26 C45 C29 107.8(6) . . ?
C26 C45 Fe7 70.0(4) . . ?
C29 C45 Fe7 69.1(4) . . ?
C27 C46 C55 107.1(7) . . ?
C27 C46 Fe9 68.9(4) . . ?
C55 C46 Fe9 70.2(4) . . ?
C10 C47 C21 115.6(6) . . ?
C10 C47 C42 121.5(6) . . ?
C21 C47 C42 122.8(6) . . ?
C50 C48 C42 108.4(6) . . ?
C50 C48 Fe6 70.2(4) . . ?
C42 C48 Fe6 69.9(4) . . ?
C48 C50 C7 108.2(6) . . ?
C48 C50 Fe6 69.6(4) . . ?
C7 C50 Fe6 69.9(4) . . ?
C59 C52 C11 107.7(6) . . ?
C59 C52 Fe8 69.6(4) . . ?
C11 C52 Fe8 69.7(4) . . ?
C67 C55 C46 107.4(7) . . ?
C67 C55 Fe9 69.3(4) . . ?
C46 C55 Fe9 69.0(4) . . ?
C67 C56 C27 106.3(7) . . ?
C67 C56 Fe9 69.6(4) . . ?
C27 C56 Fe9 68.6(4) . . ?
C32 C57 C22 108.6(6) . . ?
C32 C57 Fe6 69.4(4) . . ?
C22 C57 Fe6 69.3(4) . . ?
C36 C59 C52 108.4(6) . . ?
C36 C59 Fe8 69.3(4) . . ?
C52 C59 Fe8 69.6(4) . . ?
C16 C60 C35 108.4(6) . . ?
C16 C60 Fe9 69.8(4) . . ?
C35 C60 Fe9 70.0(4) . . ?
C69 C61 C23 107.5(7) . . ?
C69 C61 Fe7 69.6(4) . . ?
C23 C61 Fe7 69.8(4) . . ?
C9 C64 C8 108.5(6) . . ?
C9 C64 Fe8 69.5(4) . . ?
C8 C64 Fe8 69.5(4) . . ?
C56 C67 C55 109.4(7) . . ?
C56 C67 Fe9 69.9(4) . . ?
C55 C67 Fe9 70.1(4) . . ?
C7 C68 C42 107.9(6) . . ?
C7 C68 Fe6 70.5(4) . . ?
C42 C68 Fe6 69.9(4) . . ?
C61 C69 C41 109.3(7) . . ?
C61 C69 Fe7 69.9(4) . . ?
C41 C69 Fe7 70.0(4) . . ?
C26 C70 C34 108.4(6) . . ?
C26 C70 Fe7 70.6(4) . . ?
C34 C70 Fe7 69.8(4) . . ?
C12 Fe6 C68 137.7(3) . . ?
C12 Fe6 C32 41.0(3) . . ?
C68 Fe6 C32 110.8(3) . . ?
C12 Fe6 C22 68.0(3) . . ?
C68 Fe6 C22 141.5(3) . . ?
C32 Fe6 C22 68.2(3) . . ?
C12 Fe6 C48 112.9(3) . . ?
C68 Fe6 C48 68.7(3) . . ?
C32 Fe6 C48 142.4(3) . . ?
C22 Fe6 C48 136.5(3) . . ?
C12 Fe6 C30 40.8(3) . . ?
C68 Fe6 C30 177.9(3) . . ?
C32 Fe6 C30 69.0(3) . . ?
C22 Fe6 C30 40.5(3) . . ?
C48 Fe6 C30 110.2(3) . . ?
C12 Fe6 C42 111.0(3) . . ?
C68 Fe6 C42 41.1(3) . . ?
C32 Fe6 C42 113.1(3) . . ?
C22 Fe6 C42 176.9(3) . . ?
C48 Fe6 C42 40.8(3) . . ?
C30 Fe6 C42 136.9(3) . . ?
C12 Fe6 C50 141.5(3) . . ?
C68 Fe6 C50 68.3(3) . . ?
C32 Fe6 C50 177.0(3) . . ?
C22 Fe6 C50 110.6(3) . . ?
C48 Fe6 C50 40.3(3) . . ?
C30 Fe6 C50 112.1(3) . . ?
C42 Fe6 C50 68.2(3) . . ?
C12 Fe6 C57 67.8(3) . . ?
C68 Fe6 C57 113.1(3) . . ?
C32 Fe6 C57 40.2(3) . . ?
C22 Fe6 C57 40.4(3) . . ?
C48 Fe6 C57 176.7(3) . . ?
C30 Fe6 C57 68.1(3) . . ?
C42 Fe6 C57 142.4(3) . . ?
C50 Fe6 C57 137.2(3) . . ?
C12 Fe6 C7 177.7(3) . . ?
C68 Fe6 C7 40.4(3) . . ?
C32 Fe6 C7 137.1(3) . . ?
C22 Fe6 C7 112.9(3) . . ?
C48 Fe6 C7 68.0(3) . . ?
C30 Fe6 C7 141.2(3) . . ?
C42 Fe6 C7 68.2(3) . . ?
C50 Fe6 C7 40.5(3) . . ?
C57 Fe6 C7 111.4(3) . . ?
C40 Fe7 C69 68.0(3) . . ?
C40 Fe7 C70 122.1(3) . . ?
C69 Fe7 C70 160.8(3) . . ?
C40 Fe7 C61 68.3(3) . . ?
C69 Fe7 C61 40.5(3) . . ?
C70 Fe7 C61 124.4(3) . . ?
C40 Fe7 C29 162.8(3) . . ?
C69 Fe7 C29 106.0(3) . . ?
C70 Fe7 C29 68.7(3) . . ?
C61 Fe7 C29 118.4(3) . . ?
C40 Fe7 C23 40.5(3) . . ?
C69 Fe7 C23 68.1(3) . . ?
C70 Fe7 C23 108.2(3) . . ?
C61 Fe7 C23 40.7(3) . . ?
C29 Fe7 C23 154.1(3) . . ?
C40 Fe7 C41 40.9(3) . . ?
C69 Fe7 C41 40.6(3) . . ?
C70 Fe7 C41 157.4(3) . . ?
C61 Fe7 C41 68.8(3) . . ?
C29 Fe7 C41 124.2(3) . . ?
C23 Fe7 C41 68.7(3) . . ?
C40 Fe7 C34 155.6(3) . . ?
C69 Fe7 C34 122.9(3) . . ?
C70 Fe7 C34 41.1(3) . . ?
C61 Fe7 C34 105.0(3) . . ?
C29 Fe7 C34 41.2(3) . . ?
C23 Fe7 C34 119.3(3) . . ?
C41 Fe7 C34 160.5(3) . . ?
C40 Fe7 C45 127.2(3) . . ?
C69 Fe7 C45 120.5(3) . . ?
C70 Fe7 C45 68.3(3) . . ?
C61 Fe7 C45 154.2(3) . . ?
C29 Fe7 C45 40.6(3) . . ?
C23 Fe7 C45 164.2(3) . . ?
C41 Fe7 C45 108.3(3) . . ?
C34 Fe7 C45 68.9(3) . . ?
C40 Fe7 C26 110.6(3) . . ?
C69 Fe7 C26 156.4(3) . . ?
C70 Fe7 C26 40.5(3) . . ?
C61 Fe7 C26 162.8(3) . . ?
C29 Fe7 C26 67.9(3) . . ?
C23 Fe7 C26 127.3(3) . . ?
C41 Fe7 C26 122.5(3) . . ?
C34 Fe7 C26 68.6(3) . . ?
C45 Fe7 C26 40.1(3) . . ?
C25 Fe8 C36 153.2(3) . . ?
C25 Fe8 C9 41.1(3) . . ?
C36 Fe8 C9 163.4(3) . . ?
C25 Fe8 C19 119.5(3) . . ?
C36 Fe8 C19 40.9(3) . . ?
C9 Fe8 C19 154.8(3) . . ?
C25 Fe8 C8 68.0(3) . . ?
C36 Fe8 C8 106.3(3) . . ?
C9 Fe8 C8 68.6(3) . . ?
C19 Fe8 C8 125.1(3) . . ?
C25 Fe8 C52 128.1(3) . . ?
C36 Fe8 C52 68.7(3) . . ?
C9 Fe8 C52 108.4(3) . . ?
C19 Fe8 C52 69.1(3) . . ?
C8 Fe8 C52 153.5(3) . . ?
C25 Fe8 C59 165.5(3) . . ?
C36 Fe8 C59 40.5(3) . . ?
C9 Fe8 C59 126.8(3) . . ?
C19 Fe8 C59 68.7(3) . . ?
C8 Fe8 C59 118.5(3) . . ?
C52 Fe8 C59 40.8(3) . . ?
C25 Fe8 C31 40.4(3) . . ?
C36 Fe8 C31 118.3(3) . . ?
C9 Fe8 C31 68.8(3) . . ?
C19 Fe8 C31 106.9(3) . . ?
C8 Fe8 C31 40.4(3) . . ?
C52 Fe8 C31 165.2(3) . . ?
C59 Fe8 C31 152.5(3) . . ?
C25 Fe8 C64 68.1(3) . . ?
C36 Fe8 C64 125.6(3) . . ?
C9 Fe8 C64 40.4(3) . . ?
C19 Fe8 C64 162.9(3) . . ?
C8 Fe8 C64 40.7(3) . . ?
C52 Fe8 C64 119.8(3) . . ?
C59 Fe8 C64 107.7(3) . . ?
C31 Fe8 C64 68.2(3) . . ?
C25 Fe8 C11 108.8(3) . . ?
C36 Fe8 C11 68.8(3) . . ?
C9 Fe8 C11 120.5(3) . . ?
C19 Fe8 C11 41.0(3) . . ?
C8 Fe8 C11 163.5(3) . . ?
C52 Fe8 C11 41.1(3) . . ?
C59 Fe8 C11 68.7(3) . . ?
C31 Fe8 C11 126.7(3) . . ?
C64 Fe8 C11 154.8(3) . . ?
C27 Fe9 C60 115.5(3) . . ?
C27 Fe9 C46 40.9(3) . . ?
C60 Fe9 C46 107.1(3) . . ?
C27 Fe9 C16 146.5(3) . . ?
C60 Fe9 C16 40.6(3) . . ?
C46 Fe9 C16 113.5(3) . . ?
C27 Fe9 C67 67.8(3) . . ?
C60 Fe9 C67 169.5(3) . . ?
C46 Fe9 C67 68.4(4) . . ?
C16 Fe9 C67 131.3(3) . . ?
C27 Fe9 C44 133.5(3) . . ?
C60 Fe9 C44 68.8(3) . . ?
C46 Fe9 C44 171.7(3) . . ?
C16 Fe9 C44 68.4(3) . . ?
C67 Fe9 C44 116.9(3) . . ?
C27 Fe9 C56 40.8(3) . . ?
C60 Fe9 C56 148.2(3) . . ?
C46 Fe9 C56 69.2(3) . . ?
C16 Fe9 C56 170.8(3) . . ?
C67 Fe9 C56 40.5(3) . . ?
C44 Fe9 C56 110.2(3) . . ?
C27 Fe9 C18 172.8(3) . . ?
C60 Fe9 C18 68.1(3) . . ?
C46 Fe9 C18 145.4(3) . . ?
C16 Fe9 C18 40.1(3) . . ?
C67 Fe9 C18 109.8(3) . . ?
C44 Fe9 C18 40.8(3) . . ?
C56 Fe9 C18 133.1(3) . . ?
C27 Fe9 C55 68.3(3) . . ?
C60 Fe9 C55 129.9(3) . . ?
C46 Fe9 C55 40.8(3) . . ?
C16 Fe9 C55 107.2(3) . . ?
C67 Fe9 C55 40.6(3) . . ?
C44 Fe9 C55 147.3(3) . . ?
C56 Fe9 C55 68.8(3) . . ?
C18 Fe9 C55 114.7(3) . . ?
C27 Fe9 C35 109.5(3) . . ?
C60 Fe9 C35 41.4(3) . . ?
C46 Fe9 C35 131.3(3) . . ?
C16 Fe9 C35 69.1(3) . . ?
C67 Fe9 C35 148.5(3) . . ?
C44 Fe9 C35 40.9(3) . . ?
C56 Fe9 C35 116.3(3) . . ?
C18 Fe9 C35 68.8(3) . . ?
C55 Fe9 C35 170.1(3) . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_x3243sqfin
_database_code_depnum_ccdc_archive 'CCDC 2012019'
loop_
_audit_author_name
_audit_author_address
Coburger 'ETH Zurich'
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C144 H114 Au6 Cl6 Fe6 P6 6+,6(C16 Al F36 O4 1-),3.5(C2 H4 Cl2)
;
_chemical_formula_sum            'C247 H128 Al6 Au6 Cl13 F216 Fe6 O24 P6'
_chemical_formula_weight         9908.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   19.4400(3)
_cell_length_b                   25.6696(5)
_cell_length_c                   35.2564(7)
_cell_angle_alpha                103.677(2)
_cell_angle_beta                 96.218(2)
_cell_angle_gamma                108.488(2)
_cell_volume                     15888.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12113
_cell_measurement_theta_min      2.1100
_cell_measurement_theta_max      23.5000

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             9530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.366
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            108958
_diffrn_reflns_av_unetI/netI     0.1554
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             61811
_reflns_number_gt                31095
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
We had not been able to localize two of the highly disordered
[Al(OC(CF₃)₃)₄]⁻ anions with a reasonable accuracy.
The electron density for these two anions had been removed with
the SQUEEZE routine implemented in PLATON.

The squeezed electron density of 1992 electrons for the unit cell
is closely related to four disordered [Al(OC(CF₃)₃)₄]⁻ anions
(1860 electrons). A volume of 955 Å³ for one [Al(OC(CF₃)₃)₄]⁻
anion (Approximately 17 Å³ for each non-hydrogen atom) is very
close to the average literature value of relatively close packed
non-hydrogen atoms. The given formulae had been corrected accordingly.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1277P)²+19.5360P] 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         61811
_refine_ls_number_parameters     3801
_refine_ls_number_restraints     2609
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2770
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.060
_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
Au1 Au 0.00352(3) 0.78347(3) 0.11367(2) 0.05704(19) Uani 1 1 d . . . . .
Au2 Au 0.27201(3) 1.03296(2) 0.34321(2) 0.04280(15) Uani 1 1 d . . . . .
Au3 Au -0.03607(3) 0.62776(3) 0.24731(2) 0.04625(16) Uani 1 1 d . . . . .
Au4 Au 0.12642(3) 1.01272(3) 0.28189(2) 0.04275(15) Uani 1 1 d . . . . .
Au5 Au -0.06880(3) 0.64912(3) 0.34144(2) 0.05016(17) Uani 1 1 d . . . . .
Au6 Au -0.14072(4) 0.78857(3) 0.13278(2) 0.05750(19) Uani 1 1 d . . . . .
Fe1 Fe 0.19516(11) 0.90773(10) 0.10492(6) 0.0467(5) Uani 1 1 d . . . . .
Fe2 Fe 0.45010(10) 1.08077(9) 0.28251(6) 0.0410(5) Uani 1 1 d . . . . .
Fe3 Fe 0.17668(11) 0.74185(9) 0.25194(6) 0.0432(5) Uani 1 1 d . . . . .
Fe4 Fe -0.05845(10) 0.91283(9) 0.31128(6) 0.0418(5) Uani 1 1 d . . . . .
Fe5 Fe -0.29780(13) 0.58755(11) 0.33325(8) 0.0665(7) Uani 1 1 d . . . . .
Fe6 Fe -0.31836(11) 0.66285(10) 0.15071(6) 0.0506(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0039(3) 0.7355(2) 0.16089(16) 0.0943(18) Uani 1 1 d . . . . .
Cl2 Cl 0.21445(18) 0.94152(15) 0.34572(11) 0.0454(8) Uani 1 1 d . . . . .
Cl3 Cl -0.1377(2) 0.65429(19) 0.24327(12) 0.0591(11) Uani 1 1 d . . . . .
Cl4 Cl 0.18242(19) 0.96824(17) 0.23810(11) 0.0520(9) Uani 1 1 d . . . . .
Cl5 Cl -0.00593(19) 0.74375(15) 0.34949(11) 0.0473(9) Uani 1 1 d . . . . .
Cl6 Cl -0.0848(4) 0.8667(2) 0.18563(15) 0.117(2) Uani 1 1 d . . . . .
P1 P 0.0124(2) 0.83360(19) 0.06920(13) 0.0540(11) Uani 1 1 d . . . . .
P2 P 0.3424(2) 1.12210(16) 0.34809(12) 0.0435(9) Uani 1 1 d . . . . .
P3 P 0.0638(2) 0.60336(17) 0.24765(12) 0.0439(9) Uani 1 1 d . . . . .
P4 P 0.05803(19) 1.05135(16) 0.31741(11) 0.0398(9) Uani 1 1 d . . . . .
P5 P -0.1321(2) 0.55993(18) 0.34151(13) 0.0543(11) Uani 1 1 d . . . . .
P6 P -0.2105(2) 0.70996(18) 0.08508(12) 0.0505(10) Uani 1 1 d . . . . .
C1 C 0.2827(7) 0.8919(5) 0.1822(4) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.3474(7) 0.9359(6) 0.2053(4) 0.042(4) Uani 1 1 d . . . . .
H2 H 0.379074 0.960008 0.192781 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3661(6) 0.9450(6) 0.2458(4) 0.039(3) Uani 1 1 d . . . . .
C4 C 0.3210(6) 0.9106(6) 0.2643(4) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.334212 0.917365 0.292229 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2582(7) 0.8675(6) 0.2436(4) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.2388(7) 0.8595(6) 0.2017(4) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.193414 0.830466 0.187097 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2662(8) 0.8802(7) 0.1397(4) 0.050(4) Uani 1 1 d . . . . .
C8 C 0.2081(7) 0.8331(6) 0.1117(4) 0.043(4) Uani 1 1 d . . . . .
H8 H 0.171731 0.803926 0.118495 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2124(9) 0.8361(8) 0.0726(5) 0.056(4) Uani 1 1 d . . . . .
H9 H 0.179804 0.810088 0.048821 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2729(10) 0.8841(8) 0.0754(5) 0.063(5) Uani 1 1 d . . . . .
H10 H 0.290038 0.895217 0.053234 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3058(8) 0.9145(7) 0.1158(4) 0.051(4) Uani 1 1 d . . . . .
H11 H 0.345707 0.950196 0.125441 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0891(8) 0.9016(7) 0.0898(4) 0.049(4) Uani 1 1 d . . . . .
C13 C 0.1329(9) 0.9378(7) 0.0705(6) 0.063(5) Uani 1 1 d . . . . .
H13 H 0.127143 0.931675 0.042534 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1851(10) 0.9832(8) 0.0988(5) 0.066(5) Uani 1 1 d . . . . .
H14 H 0.221804 1.013175 0.092918 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1782(10) 0.9804(7) 0.1379(6) 0.069(5) Uani 1 1 d . . . . .
H15 H 0.207308 1.007027 0.162433 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1167(9) 0.9278(7) 0.1319(5) 0.061(5) Uani 1 1 d . . . . .
H16 H 0.097546 0.912922 0.152399 0.074 Uiso 1 1 calc R U . . .
C17 C 0.0285(7) 0.7987(7) 0.0230(5) 0.049(4) Uani 1 1 d . . . . .
C18 C 0.0325(8) 0.7457(8) 0.0161(5) 0.061(5) Uani 1 1 d . . . . .
H18 H 0.023596 0.726493 0.036006 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0491(10) 0.7179(9) -0.0188(6) 0.078(6) Uani 1 1 d . . . . .
H19 H 0.055097 0.682043 -0.021217 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0565(9) 0.7411(9) -0.0485(6) 0.079(6) Uani 1 1 d . . . . .
H20 H 0.066126 0.721171 -0.072505 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0500(9) 0.7957(10) -0.0447(6) 0.088(7) Uani 1 1 d . . . . .
H21 H 0.056908 0.813241 -0.065570 0.106 Uiso 1 1 calc R U . . .
C22 C 0.0326(9) 0.8239(8) -0.0081(5) 0.066(5) Uani 1 1 d . . . . .
H22 H 0.024065 0.858926 -0.005348 0.079 Uiso 1 1 calc R U . . .
C23 C -0.0671(9) 0.8542(7) 0.0564(5) 0.055(4) Uani 1 1 d . . . . .
C24 C -0.1186(9) 0.8254(7) 0.0206(6) 0.062(5) Uani 1 1 d . . . . .
H24 H -0.111623 0.794409 0.002513 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1768(9) 0.8394(8) 0.0107(6) 0.074(6) Uani 1 1 d . . . . .
H25 H -0.209760 0.819857 -0.014320 0.088 Uiso 1 1 calc R U . . .
C26 C -0.1881(9) 0.8827(8) 0.0373(6) 0.076(5) Uani 1 1 d . . . . .
H26 H -0.230109 0.892703 0.030954 0.091 Uiso 1 1 calc R U . . .
C27 C -0.1388(11) 0.9126(8) 0.0740(6) 0.079(6) Uani 1 1 d . . . . .
H27 H -0.147543 0.942596 0.092115 0.095 Uiso 1 1 calc R U . . .
C28 C -0.0769(9) 0.8982(8) 0.0837(5) 0.066(5) Uani 1 1 d . . . . .
H28 H -0.042745 0.918127 0.108226 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4354(7) 0.9928(6) 0.2698(4) 0.044(4) Uani 1 1 d . . . . .
C30 C 0.4954(7) 1.0224(6) 0.2540(4) 0.043(4) Uani 1 1 d . . . . .
H30 H 0.500364 1.014906 0.226953 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5476(7) 1.0665(7) 0.2879(5) 0.053(4) Uani 1 1 d . . . . .
H31 H 0.593137 1.093398 0.286447 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5217(7) 1.0637(7) 0.3225(4) 0.046(4) Uani 1 1 d . . . . .
H32 H 0.545474 1.087431 0.348731 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4515(7) 1.0177(6) 0.3108(4) 0.038(3) Uani 1 1 d . . . . .
H33 H 0.420397 1.005880 0.328539 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3849(7) 1.1267(6) 0.3045(4) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.3516(8) 1.0921(7) 0.2651(4) 0.048(4) Uani 1 1 d . . . . .
H35 H 0.304060 1.062759 0.256758 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4008(9) 1.1085(7) 0.2408(5) 0.052(4) Uani 1 1 d . . . . .
H36 H 0.392878 1.091149 0.213011 0.062 Uiso 1 1 calc R U . . .
C37 C 0.4625(9) 1.1535(7) 0.2628(5) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.503913 1.173106 0.253090 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4530(8) 1.1650(6) 0.3024(4) 0.043(3) Uani 1 1 d . . . . .
H38 H 0.487371 1.194207 0.324321 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4207(8) 1.1520(6) 0.3906(4) 0.047(4) Uani 1 1 d . . . . .
C40 C 0.4608(8) 1.2075(7) 0.4037(5) 0.060(5) Uani 1 1 d . . . . .
H40 H 0.448514 1.232558 0.390500 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5178(10) 1.2297(7) 0.4346(6) 0.068(5) Uani 1 1 d . . . . .
H41 H 0.546703 1.269478 0.442769 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5339(10) 1.1916(10) 0.4550(5) 0.079(6) Uani 1 1 d . . . . .
H42 H 0.572523 1.206326 0.477844 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4930(11) 1.1332(8) 0.4414(5) 0.078(6) Uani 1 1 d . . . . .
H43 H 0.503648 1.106923 0.453920 0.094 Uiso 1 1 calc R U . . .
C44 C 0.4365(10) 1.1154(8) 0.4090(5) 0.068(5) Uani 1 1 d . . . . .
H44 H 0.407328 1.075753 0.399123 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3007(7) 1.1773(6) 0.3522(5) 0.050(4) Uani 1 1 d . . . . .
C46 C 0.2681(9) 1.1865(7) 0.3858(6) 0.071(5) Uani 1 1 d . . . . .
H46 H 0.265214 1.163769 0.403681 0.085 Uiso 1 1 calc R U . . .
C47 C 0.2395(10) 1.2320(8) 0.3912(6) 0.077(6) Uani 1 1 d . . . . .
H47 H 0.213793 1.238212 0.412299 0.093 Uiso 1 1 calc R U . . .
C48 C 0.2486(12) 1.2674(9) 0.3664(8) 0.102(8) Uani 1 1 d . . . . .
H48 H 0.233048 1.299538 0.371642 0.122 Uiso 1 1 calc R U . . .
C49 C 0.2807(8) 1.2551(7) 0.3337(6) 0.067(5) Uani 1 1 d . . . . .
H49 H 0.284493 1.277220 0.315383 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3069(8) 1.2109(7) 0.3280(6) 0.069(5) Uani 1 1 d . . . . .
H50 H 0.330483 1.203845 0.306116 0.083 Uiso 1 1 calc R U . . .
C51 C 0.2092(8) 0.8309(6) 0.2634(4) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.2317(8) 0.8178(6) 0.2976(4) 0.040(3) Uani 1 1 d . . . . .
H52 H 0.281654 0.829185 0.310862 0.048 Uiso 1 1 calc R U . . .
C53 C 0.1690(9) 0.7847(7) 0.3099(5) 0.058(4) Uani 1 1 d . . . . .
H53 H 0.168503 0.770909 0.332626 0.069 Uiso 1 1 calc R U . . .
C54 C 0.1074(8) 0.7767(6) 0.2807(5) 0.051(4) Uani 1 1 d . . . . .
H54 H 0.057235 0.755723 0.280457 0.061 Uiso 1 1 calc R U . . .
C55 C 0.1315(7) 0.8040(6) 0.2531(4) 0.047(4) Uani 1 1 d . . . . .
H55 H 0.100753 0.804792 0.230523 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1367(7) 0.6522(7) 0.2322(4) 0.045(4) Uani 1 1 d . . . . .
C57 C 0.1311(9) 0.6747(6) 0.1985(4) 0.051(4) Uani 1 1 d . . . . .
H57 H 0.086731 0.668021 0.180825 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2025(9) 0.7082(7) 0.1967(4) 0.059(5) Uani 1 1 d . . . . .
H58 H 0.214547 0.728086 0.177329 0.071 Uiso 1 1 calc R U . . .
C59 C 0.2533(9) 0.7077(7) 0.2276(5) 0.058(4) Uani 1 1 d . . . . .
H59 H 0.305375 0.727036 0.232942 0.070 Uiso 1 1 calc R U . . .
C60 C 0.2140(7) 0.6738(7) 0.2495(4) 0.047(4) Uani 1 1 d . . . . .
H60 H 0.235242 0.666226 0.272250 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1076(8) 0.6018(7) 0.2939(5) 0.049(4) Uani 1 1 d . . . . .
C62 C 0.1446(9) 0.5674(9) 0.2991(5) 0.071(5) Uani 1 1 d . . . . .
H62 H 0.146980 0.540459 0.276023 0.085 Uiso 1 1 calc R U . . .
C63 C 0.1802(10) 0.5682(11) 0.3360(7) 0.092(7) Uani 1 1 d . . . . .
H63 H 0.205022 0.542280 0.338247 0.110 Uiso 1 1 calc R U . . .
C64 C 0.1776(13) 0.6083(15) 0.3687(8) 0.124(11) Uani 1 1 d . . . . .
H64 H 0.202511 0.610987 0.394139 0.149 Uiso 1 1 calc R U . . .
C65 C 0.1408(10) 0.6441(12) 0.3658(6) 0.092(8) Uani 1 1 d . . . . .
H65 H 0.138786 0.670370 0.389269 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1053(8) 0.6433(8) 0.3288(5) 0.068(5) Uani 1 1 d . . . . .
H66 H 0.080504 0.669324 0.326750 0.081 Uiso 1 1 calc R U . . .
C67 C 0.0492(9) 0.5342(7) 0.2129(5) 0.057(4) Uani 1 1 d . . . . .
C68 C 0.0965(10) 0.5247(8) 0.1878(6) 0.082(6) Uani 1 1 d . . . . .
H68 H 0.139680 0.555843 0.188649 0.098 Uiso 1 1 calc R U . . .
C69 C 0.0839(12) 0.4722(9) 0.1616(8) 0.112(9) Uani 1 1 d . . . . .
H69 H 0.116713 0.466773 0.144238 0.135 Uiso 1 1 calc R U . . .
C70 C 0.0203(12) 0.4268(9) 0.1617(7) 0.101(8) Uani 1 1 d . . . . .
H70 H 0.009465 0.389869 0.143868 0.121 Uiso 1 1 calc R U . . .
C71 C -0.0275(10) 0.4354(7) 0.1878(6) 0.076(6) Uani 1 1 d . . . . .
H71 H -0.069383 0.403909 0.187997 0.091 Uiso 1 1 calc R U . . .
C72 C -0.0150(10) 0.4861(9) 0.2117(5) 0.076(6) Uani 1 1 d . . . . .
H72 H -0.048676 0.491315 0.228606 0.092 Uiso 1 1 calc R U . . .
C73 C -0.1631(7) 0.7804(6) 0.2932(4) 0.042(4) Uani 1 1 d . . . . .
C74 C -0.1890(7) 0.7501(7) 0.3199(4) 0.046(4) Uani 1 1 d . . . . .
H74 H -0.160202 0.760146 0.345883 0.055 Uiso 1 1 calc R U . . .
C75 C -0.2567(8) 0.7053(7) 0.3088(5) 0.048(4) Uani 1 1 d . . . . .
C76 C -0.2961(8) 0.6967(7) 0.2713(5) 0.054(4) Uani 1 1 d . . . . .
H76 H -0.343007 0.666600 0.263034 0.065 Uiso 1 1 calc R U . . .
C77 C -0.2746(8) 0.7263(7) 0.2459(4) 0.050(4) Uani 1 1 d . . . . .
C78 C -0.2045(7) 0.7690(6) 0.2563(4) 0.044(4) Uani 1 1 d . . . . .
H78 H -0.186017 0.789555 0.238240 0.053 Uiso 1 1 calc R U . . .
C79 C -0.0878(8) 0.8241(6) 0.3049(4) 0.043(3) Uani 1 1 d . . . . .
C80 C -0.0378(7) 0.8416(6) 0.2790(4) 0.038(3) Uani 1 1 d . . . . .
H80 H -0.048251 0.827281 0.250822 0.045 Uiso 1 1 calc R U . . .
C81 C 0.0283(8) 0.8830(7) 0.3022(5) 0.056(4) Uani 1 1 d . . . . .
H81 H 0.070809 0.901515 0.292847 0.067 Uiso 1 1 calc R U . . .
C82 C 0.0201(8) 0.8920(7) 0.3420(5) 0.062(5) Uani 1 1 d . . . . .
H82 H 0.056887 0.919176 0.363874 0.074 Uiso 1 1 calc R U . . .
C83 C -0.0495(9) 0.8558(6) 0.3459(5) 0.059(4) Uani 1 1 d . . . . .
H83 H -0.067092 0.852965 0.369676 0.071 Uiso 1 1 calc R U . . .
C84 C -0.0339(6) 0.9992(5) 0.3113(4) 0.035(3) Uani 1 1 d . . . . .
C85 C -0.0738(7) 0.9864(7) 0.3409(4) 0.049(4) Uani 1 1 d . . . . .
H85 H -0.056311 1.004186 0.368727 0.059 Uiso 1 1 calc R U . . .
C86 C -0.1429(8) 0.9435(6) 0.3235(5) 0.046(4) Uani 1 1 d . . . . .
H86 H -0.179987 0.927218 0.337107 0.056 Uiso 1 1 calc R U . . .
C87 C -0.1469(7) 0.9294(6) 0.2827(5) 0.045(4) Uani 1 1 d . . . . .
H87 H -0.188590 0.902332 0.263378 0.055 Uiso 1 1 calc R U . . .
C88 C -0.0809(7) 0.9608(6) 0.2742(4) 0.038(3) Uani 1 1 d . . . . .
H88 H -0.068808 0.957512 0.248543 0.046 Uiso 1 1 calc R U . . .
C89 C 0.0887(7) 1.0805(6) 0.3711(4) 0.041(3) Uani 1 1 d . . . . .
C90 C 0.1268(7) 1.0554(7) 0.3909(5) 0.048(4) Uani 1 1 d . . . . .
H90 H 0.135701 1.022387 0.377137 0.057 Uiso 1 1 calc R U . . .
C91 C 0.1523(7) 1.0792(7) 0.4319(5) 0.050(4) Uani 1 1 d . . . . .
H91 H 0.180858 1.063339 0.446011 0.060 Uiso 1 1 calc R U . . .
C92 C 0.1364(7) 1.1256(8) 0.4520(4) 0.055(4) Uani 1 1 d . . . . .
H92 H 0.151946 1.140827 0.480058 0.066 Uiso 1 1 calc R U . . .
C93 C 0.0977(8) 1.1497(6) 0.4307(4) 0.048(4) Uani 1 1 d . . . . .
H93 H 0.087594 1.182229 0.444290 0.057 Uiso 1 1 calc R U . . .
C94 C 0.0730(7) 1.1271(7) 0.3895(4) 0.050(4) Uani 1 1 d . . . . .
H94 H 0.046189 1.143630 0.374858 0.060 Uiso 1 1 calc R U . . .
C95 C 0.0394(8) 1.1070(6) 0.2980(4) 0.044(4) Uani 1 1 d . . . . .
C96 C 0.1002(8) 1.1488(7) 0.2938(5) 0.055(4) Uani 1 1 d . . . . .
H96 H 0.148527 1.148066 0.300485 0.066 Uiso 1 1 calc R U . . .
C97 C 0.0900(9) 1.1909(7) 0.2798(5) 0.063(5) Uani 1 1 d . . . . .
H97 H 0.131847 1.220992 0.277775 0.075 Uiso 1 1 calc R U . . .
C98 C 0.0205(10) 1.1915(8) 0.2683(5) 0.065(5) Uani 1 1 d . . . . .
H98 H 0.013593 1.220878 0.258074 0.078 Uiso 1 1 calc R U . . .
C99 C -0.0390(9) 1.1475(7) 0.2723(4) 0.054(4) Uani 1 1 d . . . . .
H99 H -0.087521 1.146031 0.263073 0.065 Uiso 1 1 calc R U . . .
C100 C -0.0315(8) 1.1066(6) 0.2888(4) 0.041(3) Uani 1 1 d . . . . .
H100 H -0.072854 1.079067 0.293675 0.049 Uiso 1 1 calc R U . . .
C101 C -0.2841(9) 0.6738(8) 0.3373(5) 0.061(4) Uani 1 1 d . . . . .
C102 C -0.2408(9) 0.6697(7) 0.3708(5) 0.057(4) Uani 1 1 d . . . . .
H102 H -0.188335 0.685818 0.378345 0.069 Uiso 1 1 calc R U . . .
C103 C -0.2889(12) 0.6376(9) 0.3911(6) 0.089(7) Uani 1 1 d . . . . .
H103 H -0.274889 0.629522 0.415113 0.107 Uiso 1 1 calc R U . . .
C104 C -0.3620(10) 0.6195(9) 0.3689(6) 0.083(6) Uani 1 1 d . . . . .
H104 H -0.405201 0.596036 0.375174 0.099 Uiso 1 1 calc R U . . .
C105 C -0.3604(8) 0.6419(8) 0.3360(6) 0.076(6) Uani 1 1 d . . . . .
H105 H -0.401824 0.636868 0.316738 0.091 Uiso 1 1 calc R U . . .
C106 C -0.2273(9) 0.5402(7) 0.3204(6) 0.069(5) Uani 1 1 d . . . . .
C107 C -0.2918(11) 0.5066(8) 0.3335(7) 0.084(6) Uani 1 1 d . . . . .
H107 H -0.291884 0.491724 0.355761 0.101 Uiso 1 1 calc R U . . .
C108 C -0.3525(12) 0.5013(10) 0.3065(9) 0.108(8) Uani 1 1 d . . . . .
H108 H -0.401849 0.481945 0.308525 0.129 Uiso 1 1 calc R U . . .
C109 C -0.3361(10) 0.5265(10) 0.2759(7) 0.101(8) Uani 1 1 d . . . . .
H109 H -0.369563 0.526172 0.254058 0.122 Uiso 1 1 calc R U . . .
C110 C -0.2590(9) 0.5522(8) 0.2850(5) 0.069(5) Uani 1 1 d . . . . .
H110 H -0.230711 0.574497 0.270247 0.082 Uiso 1 1 calc R U . . .
C111 C -0.1319(9) 0.5522(8) 0.3914(6) 0.072(5) Uani 1 1 d . . . . .
C112 C -0.1271(10) 0.5970(7) 0.4234(6) 0.069(5) Uani 1 1 d . . . . .
H112 H -0.120744 0.633511 0.419610 0.083 Uiso 1 1 calc R U . . .
C113 C -0.1313(11) 0.5904(10) 0.4603(6) 0.084(6) Uani 1 1 d . . . . .
H113 H -0.129235 0.621387 0.481935 0.101 Uiso 1 1 calc R U . . .
C114 C -0.1384(12) 0.5393(10) 0.4654(7) 0.094(7) Uani 1 1 d . . . . .
H114 H -0.142064 0.534610 0.491099 0.113 Uiso 1 1 calc R U . . .
C115 C -0.1408(16) 0.4936(10) 0.4360(7) 0.136(11) Uani 1 1 d . . . . .
H115 H -0.146260 0.457754 0.440854 0.164 Uiso 1 1 calc R U . . .
C116 C -0.1346(11) 0.5013(7) 0.3974(6) 0.082(6) Uani 1 1 d . . . . .
H116 H -0.132542 0.471283 0.376333 0.098 Uiso 1 1 calc R U . . .
C117 C -0.1058(11) 0.5015(8) 0.3145(6) 0.076(6) Uani 1 1 d . . . . .
C118 C -0.0352(13) 0.5031(9) 0.3243(7) 0.090(7) Uani 1 1 d . . . . .
H118 H 0.000372 0.535877 0.343453 0.108 Uiso 1 1 calc R U . . .
C119 C -0.0148(12) 0.4579(10) 0.3068(7) 0.084(6) Uani 1 1 d . . . . .
H119 H 0.033530 0.457883 0.314735 0.101 Uiso 1 1 calc R U . . .
C120 C -0.0695(19) 0.4100(11) 0.2759(9) 0.123(10) Uani 1 1 d . . . . .
H120 H -0.057259 0.378497 0.262352 0.147 Uiso 1 1 calc R U . . .
C121 C -0.1368(15) 0.4114(9) 0.2670(8) 0.108(8) Uani 1 1 d . . . . .
H121 H -0.172172 0.379147 0.247257 0.129 Uiso 1 1 calc R U . . .
C122 C -0.1603(14) 0.4560(8) 0.2840(6) 0.093(7) Uani 1 1 d . . . . .
H122 H -0.208537 0.455988 0.275935 0.112 Uiso 1 1 calc R U . . .
C123 C -0.3220(8) 0.7140(7) 0.2074(4) 0.054(5) Uani 1 1 d . . . . .
C124 C -0.3920(8) 0.6676(8) 0.1898(5) 0.070(5) Uani 1 1 d . . . . .
H124 H -0.415979 0.637864 0.200785 0.084 Uiso 1 1 calc R U . . .
C125 C -0.4186(8) 0.6753(8) 0.1522(5) 0.065(5) Uani 1 1 d . . . . .
H125 H -0.463655 0.651183 0.134273 0.077 Uiso 1 1 calc R U . . .
C126 C -0.3680(8) 0.7233(7) 0.1467(4) 0.053(4) Uani 1 1 d . . . . .
H126 H -0.372858 0.737808 0.124565 0.064 Uiso 1 1 calc R U . . .
C127 C -0.3074(7) 0.7473(7) 0.1798(4) 0.044(4) Uani 1 1 d . . . . .
H127 H -0.264474 0.779951 0.183035 0.053 Uiso 1 1 calc R U . . .
C128 C -0.2533(8) 0.6556(6) 0.1094(4) 0.045(4) Uani 1 1 d . . . . .
C129 C -0.3223(8) 0.6084(6) 0.0953(5) 0.051(4) Uani 1 1 d . . . . .
H129 H -0.356322 0.599947 0.071309 0.061 Uiso 1 1 calc R U . . .
C130 C -0.3309(9) 0.5772(7) 0.1226(5) 0.062(5) Uani 1 1 d . . . . .
H130 H -0.372382 0.544193 0.120661 0.074 Uiso 1 1 calc R U . . .
C131 C -0.2649(8) 0.6036(8) 0.1553(5) 0.062(5) Uani 1 1 d . . . . .
H131 H -0.256076 0.590603 0.177780 0.075 Uiso 1 1 calc R U . . .
C132 C -0.2180(8) 0.6514(6) 0.1467(4) 0.045(4) Uani 1 1 d . . . . .
H132 H -0.171278 0.676808 0.162432 0.054 Uiso 1 1 calc R U . . .
C133 C -0.1668(6) 0.6726(6) 0.0512(4) 0.043(4) Uani 1 1 d . . . . .
C134 C -0.1254(7) 0.6443(6) 0.0658(5) 0.047(4) Uani 1 1 d . . . . .
H134 H -0.117580 0.646485 0.093286 0.057 Uiso 1 1 calc R U . . .
C135 C -0.0953(8) 0.6123(6) 0.0394(5) 0.055(4) Uani 1 1 d . . . . .
H135 H -0.068964 0.590463 0.048191 0.067 Uiso 1 1 calc R U . . .
C136 C -0.1045(9) 0.6131(8) 0.0001(5) 0.065(5) Uani 1 1 d . . . . .
H136 H -0.082841 0.592195 -0.017799 0.078 Uiso 1 1 calc R U . . .
C137 C -0.1408(10) 0.6407(9) -0.0131(6) 0.077(6) Uani 1 1 d . . . . .
H137 H -0.146369 0.638846 -0.040576 0.092 Uiso 1 1 calc R U . . .
C138 C -0.1722(9) 0.6730(8) 0.0108(5) 0.064(5) Uani 1 1 d . . . . .
H138 H -0.196738 0.694991 0.000670 0.076 Uiso 1 1 calc R U . . .
C139 C -0.2870(9) 0.7189(9) 0.0557(7) 0.076(6) Uani 1 1 d . . . . .
C140 C -0.2962(9) 0.7695(8) 0.0665(7) 0.082(6) Uani 1 1 d . . . . .
H140 H -0.264518 0.799259 0.089026 0.098 Uiso 1 1 calc R U . . .
C141 C -0.3549(15) 0.7778(15) 0.0433(11) 0.144(13) Uani 1 1 d . . . . .
H141 H -0.360626 0.814103 0.048848 0.173 Uiso 1 1 calc R U . . .
C142 C -0.4030(15) 0.7320(17) 0.0127(12) 0.147(15) Uani 1 1 d . . . . .
H142 H -0.444311 0.735943 -0.001804 0.177 Uiso 1 1 calc R U . . .
C143 C -0.3922(14) 0.6844(16) 0.0037(10) 0.145(13) Uani 1 1 d . . . . .
H143 H -0.426536 0.653270 -0.017127 0.174 Uiso 1 1 calc R U . . .
C144 C -0.3356(10) 0.6769(10) 0.0223(7) 0.091(7) Uani 1 1 d . . . . .
H144 H -0.327263 0.642005 0.012786 0.109 Uiso 1 1 calc R U . . .
Al1 Al 0.6892(2) 0.3511(2) -0.03831(13) 0.0501(12) Uani 1 1 d D . . . .
F1 F 0.8572(7) 0.4208(6) -0.1148(4) 0.114(4) Uani 1 1 d D . . . .
F2 F 0.7455(6) 0.3973(6) -0.1054(4) 0.129(5) Uani 1 1 d D . . . .
F3 F 0.8255(7) 0.4775(5) -0.0715(4) 0.109(4) Uani 1 1 d D . . . .
F4 F 0.7997(6) 0.3092(5) -0.1087(3) 0.093(4) Uani 1 1 d D . . . .
F5 F 0.8453(6) 0.3054(5) -0.0544(3) 0.091(3) Uani 1 1 d D . . . .
F6 F 0.9134(6) 0.3497(6) -0.0895(4) 0.136(6) Uani 1 1 d D . . . .
F7 F 0.9589(6) 0.4613(5) -0.0449(4) 0.123(5) Uani 1 1 d D . . . .
F8 F 0.8937(5) 0.4763(4) 0.0000(3) 0.099(4) Uani 1 1 d D . . . .
F9 F 0.9388(6) 0.4100(5) -0.0056(4) 0.109(4) Uani 1 1 d D . . . .
F10 F 0.4654(6) 0.2034(5) -0.1136(4) 0.135(6) Uani 1 1 d D . . . .
F11 F 0.5034(5) 0.2943(4) -0.0836(3) 0.065(3) Uani 1 1 d D . . . .
F12 F 0.5343(6) 0.2384(5) -0.0557(4) 0.109(4) Uani 1 1 d D . . . .
F13 F 0.5882(5) 0.3378(4) -0.1305(3) 0.074(3) Uani 1 1 d D . . . .
F14 F 0.5159(6) 0.2546(6) -0.1670(3) 0.117(5) Uani 1 1 d D . . . .
F15 F 0.6338(7) 0.2802(7) -0.1646(3) 0.135(6) Uani 1 1 d D . . . .
F16 F 0.6723(6) 0.2114(6) -0.1335(4) 0.143(7) Uani 1 1 d D . . . .
F17 F 0.5580(6) 0.1681(5) -0.1584(4) 0.123(5) Uani 1 1 d D . . . .
F18 F 0.6014(8) 0.1730(5) -0.0973(5) 0.163(8) Uani 1 1 d D . . . .
F19 F 0.5757(6) 0.4758(5) 0.0365(3) 0.102(4) Uani 1 1 d D . . . .
F20 F 0.5629(6) 0.3874(5) 0.0185(3) 0.095(4) Uani 1 1 d D . . . .
F21 F 0.6681(6) 0.4488(5) 0.0492(3) 0.095(4) Uani 1 1 d D . . . .
F22 F 0.5016(5) 0.4110(4) -0.0428(3) 0.088(3) Uani 1 1 d D . . . .
F23 F 0.5683(6) 0.4397(5) -0.0818(3) 0.094(4) Uani 1 1 d D . . . .
F24 F 0.5600(6) 0.5023(4) -0.0317(3) 0.094(3) Uani 1 1 d D . . . .
F25 F 0.7580(5) 0.4890(4) 0.0037(3) 0.101(4) Uani 1 1 d D . . . .
F26 F 0.7054(6) 0.5129(5) -0.0446(3) 0.101(4) Uani 1 1 d D . . . .
F27 F 0.6941(5) 0.5431(4) 0.0170(4) 0.103(4) Uani 1 1 d D . . . .
F28 F 0.5767(6) 0.2829(6) 0.0424(4) 0.124(5) Uani 1 1 d D . . . .
F29 F 0.6569(8) 0.3544(7) 0.0857(4) 0.141(6) Uani 1 1 d D . . . .
F30 F 0.6550(9) 0.2678(7) 0.0830(5) 0.163(7) Uani 1 1 d D . . . .
F31 F 0.7874(7) 0.4006(6) 0.0640(4) 0.116(4) Uani 1 1 d D . . . .
F32 F 0.7947(8) 0.3328(7) 0.0893(4) 0.145(6) Uani 1 1 d D . . . .
F33 F 0.8277(6) 0.3375(7) 0.0340(4) 0.125(5) Uani 1 1 d D . . . .
F34 F 0.6287(8) 0.2082(6) 0.0009(5) 0.147(6) Uani 1 1 d D . . . .
F35 F 0.7391(9) 0.2284(6) 0.0339(5) 0.156(6) Uani 1 1 d D . . . .
F36 F 0.7256(8) 0.2456(6) -0.0209(4) 0.123(5) Uani 1 1 d D . . . .
O1 O 0.7818(4) 0.3836(4) -0.0364(3) 0.058(3) Uani 1 1 d D . . . .
O2 O 0.6519(5) 0.2936(4) -0.0809(3) 0.062(3) Uani 1 1 d D . . . .
O3 O 0.6430(4) 0.3980(3) -0.0385(3) 0.043(2) Uani 1 1 d D . . . .
O4 O 0.6778(6) 0.3302(5) 0.0040(3) 0.078(4) Uani 1 1 d D . . . .
C145 C 0.8377(6) 0.3945(5) -0.0558(4) 0.061(5) Uani 1 1 d D . . . .
C146 C 0.8184(9) 0.4232(8) -0.0873(5) 0.098(7) Uani 1 1 d D . . . .
C147 C 0.8469(8) 0.3381(7) -0.0761(5) 0.075(6) Uani 1 1 d D . . . .
C148 C 0.9074(8) 0.4358(7) -0.0286(5) 0.088(7) Uani 1 1 d D . . . .
C149 C 0.5931(6) 0.2590(5) -0.1087(4) 0.073(6) Uani 1 1 d D . . . .
C150 C 0.5235(7) 0.2498(7) -0.0901(5) 0.086(7) Uani 1 1 d D . . . .
C151 C 0.5832(8) 0.2842(7) -0.1429(4) 0.079(6) Uani 1 1 d D . . . .
C152 C 0.6051(8) 0.2015(7) -0.1245(5) 0.112(10) Uani 1 1 d D . . . .
C153 C 0.6308(6) 0.4450(5) -0.0193(3) 0.050(4) Uani 1 1 d D . . . .
C154 C 0.6100(8) 0.4412(7) 0.0229(5) 0.085(6) Uani 1 1 d D . . . .
C155 C 0.5634(8) 0.4498(6) -0.0439(5) 0.076(6) Uani 1 1 d D . . . .
C156 C 0.6978(8) 0.4978(6) -0.0109(4) 0.082(6) Uani 1 1 d D . . . .
C157 C 0.6972(8) 0.3068(6) 0.0319(4) 0.082(6) Uani 1 1 d D . . . .
C158 C 0.6444(10) 0.3015(9) 0.0613(6) 0.136(13) Uani 1 1 d D . . . .
C159 C 0.7788(9) 0.3464(8) 0.0562(5) 0.091(7) Uani 1 1 d D . . . .
C160 C 0.6963(9) 0.2461(7) 0.0114(5) 0.120(9) Uani 1 1 d D . . . .
Al2 Al 0.6931(3) 0.0791(2) 0.12815(13) 0.0544(12) Uani 1 1 d D U . . .
F37 F 0.4681(8) 0.0455(7) 0.1615(4) 0.143(5) Uani 1 1 d D U . . .
F38 F 0.4719(8) 0.0042(6) 0.1024(4) 0.140(5) Uani 1 1 d D U . . .
F39 F 0.4203(7) 0.0667(7) 0.1131(5) 0.158(6) Uani 1 1 d D U . . .
F40 F 0.5143(8) 0.0797(7) 0.0607(4) 0.164(6) Uani 1 1 d D U . . .
F41 F 0.5147(9) 0.1573(7) 0.0960(5) 0.161(6) Uani 1 1 d D U . . .
F42 F 0.6154(8) 0.1494(6) 0.0876(4) 0.135(5) Uani 1 1 d D U . . .
F43 F 0.5845(8) 0.1339(7) 0.2002(4) 0.150(6) Uani 1 1 d D U . . .
F44 F 0.5052(8) 0.1607(6) 0.1738(5) 0.154(5) Uani 1 1 d D U . . .
F45 F 0.6175(8) 0.1967(6) 0.1669(5) 0.168(7) Uani 1 1 d D U . . .
F46 F 0.6203(9) -0.0882(6) 0.1844(4) 0.144(5) Uani 1 1 d D U . . .
F47 F 0.5938(7) -0.0749(6) 0.1274(4) 0.128(5) Uani 1 1 d D U . . .
F48 F 0.5703(7) -0.0263(6) 0.1769(4) 0.130(5) Uani 1 1 d D U . . .
F49 F 0.6804(9) 0.0747(6) 0.2167(4) 0.153(5) Uani 1 1 d D U . . .
F50 F 0.7834(8) 0.0673(7) 0.2287(4) 0.183(7) Uani 1 1 d D U . . .
F51 F 0.6874(8) 0.0111(6) 0.2414(3) 0.136(5) Uani 1 1 d D U . . .
F52 F 0.8170(7) -0.0058(7) 0.1685(5) 0.167(6) Uani 1 1 d D U . . .
F53 F 0.7594(9) -0.0557(7) 0.2035(4) 0.146(5) Uani 1 1 d D U . . .
F54 F 0.7243(8) -0.0822(7) 0.1373(4) 0.144(5) Uani 1 1 d D U . . .
F55 F 0.8093(7) 0.1919(5) 0.0939(3) 0.106(4) Uani 1 1 d D U . . .
F56 F 0.7508(7) 0.2313(6) 0.1299(4) 0.125(4) Uani 1 1 d D U . . .
F57 F 0.8686(6) 0.2712(5) 0.1380(4) 0.112(4) Uani 1 1 d D U . . .
F58 F 0.8335(7) 0.1979(5) 0.2292(3) 0.112(4) Uani 1 1 d D U . . .
F59 F 0.7879(9) 0.2508(7) 0.2072(4) 0.155(6) Uani 1 1 d D U . . .
F60 F 0.9036(9) 0.2692(7) 0.2122(4) 0.181(7) Uani 1 1 d D U . . .
F61 F 0.8957(9) 0.1397(7) 0.1822(4) 0.158(5) Uani 1 1 d D U . . .
F62 F 0.8741(7) 0.1273(7) 0.1203(4) 0.142(5) Uani 1 1 d D U . . .
F63 F 0.9438(8) 0.2040(7) 0.1514(5) 0.179(6) Uani 1 1 d D U . . .
F64 F 0.5852(9) 0.0334(7) 0.0091(5) 0.184(7) Uani 1 1 d D U . . .
F65 F 0.6829(8) 0.1023(5) 0.0190(4) 0.129(5) Uani 1 1 d D U . . .
F66 F 0.6673(10) 0.0208(6) -0.0249(4) 0.176(7) Uani 1 1 d D U . . .
F67 F 0.8039(8) 0.0765(5) 0.0277(4) 0.140(5) Uani 1 1 d D U . . .
F68 F 0.8064(7) 0.0197(6) 0.0631(5) 0.140(5) Uani 1 1 d D U . . .
F69 F 0.7576(9) -0.0164(6) 0.0022(4) 0.157(6) Uani 1 1 d D U . . .
F70 F 0.5854(6) -0.0338(5) 0.0589(4) 0.102(4) Uani 1 1 d D U . . .
F71 F 0.6779(6) -0.0614(5) 0.0579(3) 0.094(3) Uani 1 1 d D U . . .
F72 F 0.6147(8) -0.0688(5) 0.0028(3) 0.126(5) Uani 1 1 d D U . . .
O5 O 0.6069(6) 0.0809(6) 0.1309(3) 0.090(3) Uani 1 1 d D U . . .
O6 O 0.7011(7) 0.0249(5) 0.1474(3) 0.084(3) Uani 1 1 d D U . . .
O7 O 0.7580(6) 0.1431(5) 0.1542(3) 0.084(3) Uani 1 1 d D U . . .
O8 O 0.7018(6) 0.0622(4) 0.0793(3) 0.069(3) Uani 1 1 d D U . . .
C161 C 0.5528(8) 0.1017(6) 0.1310(4) 0.101(4) Uani 1 1 d D U . . .
C162 C 0.4785(10) 0.0548(8) 0.1278(6) 0.113(5) Uani 1 1 d D U . . .
C163 C 0.5448(10) 0.1212(8) 0.0935(5) 0.119(5) Uani 1 1 d D U . . .
C164 C 0.5677(10) 0.1470(8) 0.1687(6) 0.126(5) Uani 1 1 d D U . . .
C165 C 0.6992(8) -0.0028(6) 0.1746(4) 0.092(4) Uani 1 1 d D U . . .
C166 C 0.6184(9) -0.0491(7) 0.1653(5) 0.097(5) Uani 1 1 d D U . . .
C167 C 0.7134(10) 0.0370(8) 0.2153(5) 0.116(5) Uani 1 1 d D U . . .
C168 C 0.7510(9) -0.0380(7) 0.1704(5) 0.116(5) Uani 1 1 d D U . . .
C169 C 0.8213(8) 0.1870(6) 0.1607(4) 0.097(4) Uani 1 1 d D U . . .
C170 C 0.8160(9) 0.2222(7) 0.1301(5) 0.099(5) Uani 1 1 d D U . . .
C171 C 0.8371(10) 0.2267(8) 0.2032(5) 0.109(5) Uani 1 1 d D U . . .
C172 C 0.8829(10) 0.1654(7) 0.1550(5) 0.120(5) Uani 1 1 d D U . . .
C173 C 0.6890(8) 0.0264(6) 0.0431(4) 0.085(4) Uani 1 1 d D U . . .
C174 C 0.6542(11) 0.0451(7) 0.0097(5) 0.111(5) Uani 1 1 d D U . . .
C175 C 0.7676(10) 0.0276(8) 0.0331(5) 0.109(5) Uani 1 1 d D U . . .
C176 C 0.6403(8) -0.0352(7) 0.0403(4) 0.087(4) Uani 1 1 d D U . . .
Al3 Al 0.8356(2) 0.2615(2) 0.40370(13) 0.0504(11) Uani 1 1 d D U . . .
F73 F 0.6733(7) 0.2611(7) 0.4008(4) 0.149(6) Uani 1 1 d D U . . .
F74 F 0.6266(6) 0.1950(5) 0.3438(4) 0.123(4) Uani 1 1 d D U . . .
F75 F 0.6021(6) 0.2737(6) 0.3545(4) 0.138(5) Uani 1 1 d D U . . .
F76 F 0.7112(7) 0.1989(5) 0.2905(3) 0.104(4) Uani 1 1 d D U . . .
F77 F 0.6414(7) 0.2456(6) 0.2839(4) 0.131(5) Uani 1 1 d D U . . .
F78 F 0.7566(7) 0.2849(6) 0.2844(4) 0.137(5) Uani 1 1 d D U . . .
F79 F 0.8087(8) 0.3677(6) 0.3512(5) 0.144(5) Uani 1 1 d D U . . .
F80 F 0.6969(9) 0.3576(6) 0.3330(4) 0.155(6) Uani 1 1 d D U . . .
F81 F 0.7342(9) 0.3614(6) 0.3936(4) 0.144(5) Uani 1 1 d D U . . .
F82 F 0.8042(9) 0.3855(6) 0.5362(3) 0.148(5) Uani 1 1 d D U . . .
F83 F 0.7098(7) 0.3249(6) 0.4857(4) 0.138(5) Uani 1 1 d D U . . .
F84 F 0.7930(9) 0.3945(6) 0.4774(4) 0.132(5) Uani 1 1 d D U . . .
F85 F 0.9273(8) 0.4010(5) 0.5036(4) 0.141(5) Uani 1 1 d D U . . .
F86 F 0.9468(7) 0.3181(6) 0.4922(4) 0.128(5) Uani 1 1 d D U . . .
F87 F 0.9180(7) 0.3481(7) 0.5448(3) 0.140(5) Uani 1 1 d D U . . .
F88 F 0.7781(7) 0.2747(5) 0.5357(3) 0.116(4) Uani 1 1 d D U . . .
F89 F 0.8418(8) 0.2342(6) 0.5001(3) 0.121(4) Uani 1 1 d D U . . .
F90 F 0.7284(6) 0.2262(5) 0.4753(3) 0.111(4) Uani 1 1 d D U . . .
F91 F 1.0257(7) 0.3204(6) 0.3262(3) 0.125(5) Uani 1 1 d D U . . .
F92 F 0.9272(7) 0.2519(5) 0.3218(3) 0.118(4) Uani 1 1 d D U . . .
F93 F 0.9245(8) 0.3352(6) 0.3329(4) 0.125(4) Uani 1 1 d D U . . .
F94 F 0.9469(8) 0.3919(5) 0.4136(4) 0.136(5) Uani 1 1 d D U . . .
F95 F 1.0409(7) 0.3912(6) 0.4469(4) 0.137(5) Uani 1 1 d D U . . .
F96 F 1.0451(9) 0.4125(6) 0.3916(4) 0.155(6) Uani 1 1 d D U . . .
F97 F 1.0509(8) 0.2879(6) 0.4334(4) 0.139(5) Uani 1 1 d D U . . .
F98 F 1.1124(6) 0.3340(6) 0.3935(5) 0.147(5) Uani 1 1 d D U . . .
F99 F 1.0395(7) 0.2460(5) 0.3703(4) 0.124(4) Uani 1 1 d D U . . .
F100 F 0.7965(6) 0.0673(4) 0.3326(3) 0.089(3) Uani 1 1 d D U . . .
F101 F 0.7152(6) 0.1085(6) 0.3305(3) 0.119(4) Uani 1 1 d D U . . .
F102 F 0.8298(8) 0.1547(5) 0.3309(4) 0.131(5) Uani 1 1 d D U . . .
F103 F 0.9203(8) 0.1482(8) 0.3841(5) 0.190(7) Uani 1 1 d D U . . .
F104 F 0.8952(9) 0.1578(8) 0.4454(4) 0.199(7) Uani 1 1 d D U . . .
F105 F 0.8632(11) 0.0763(7) 0.4038(5) 0.192(7) Uani 1 1 d D U . . .
F106 F 0.6804(7) 0.1238(7) 0.4010(4) 0.165(7) Uani 1 1 d D U . . .
F107 F 0.7499(10) 0.1086(6) 0.4438(4) 0.173(6) Uani 1 1 d D U . . .
F108 F 0.7103(10) 0.0468(6) 0.3843(4) 0.202(8) Uani 1 1 d D U . . .
O9 O 0.7790(6) 0.2650(5) 0.3636(3) 0.071(3) Uani 1 1 d D U . . .
O10 O 0.8235(6) 0.3025(5) 0.4468(3) 0.070(3) Uani 1 1 d D U . . .
O11 O 0.9239(5) 0.2835(5) 0.3981(3) 0.071(3) Uani 1 1 d D U . . .
O12 O 0.8113(6) 0.1923(4) 0.4052(3) 0.074(3) Uani 1 1 d D U . . .
C177 C 0.7258(8) 0.2776(6) 0.3455(4) 0.090(4) Uani 1 1 d D U . . .
C178 C 0.6548(10) 0.2537(8) 0.3627(6) 0.113(5) Uani 1 1 d D U . . .
C179 C 0.7049(10) 0.2478(8) 0.3007(5) 0.110(5) Uani 1 1 d D U . . .
C180 C 0.7447(10) 0.3410(8) 0.3553(5) 0.125(5) Uani 1 1 d D U . . .
C181 C 0.8261(8) 0.3164(6) 0.4861(4) 0.091(4) Uani 1 1 d D U . . .
C182 C 0.7807(10) 0.3552(8) 0.4966(5) 0.117(5) Uani 1 1 d D U . . .
C183 C 0.9067(10) 0.3489(8) 0.5073(5) 0.121(5) Uani 1 1 d D U . . .
C184 C 0.7924(8) 0.2613(7) 0.4988(4) 0.107(5) Uani 1 1 d D U . . .
C185 C 0.9850(7) 0.3150(6) 0.3887(4) 0.089(4) Uani 1 1 d D U . . .
C186 C 0.9685(10) 0.3076(8) 0.3417(5) 0.096(5) Uani 1 1 d D U . . .
C187 C 1.0065(10) 0.3790(7) 0.4104(5) 0.107(5) Uani 1 1 d D U . . .
C188 C 1.0478(9) 0.2956(6) 0.3969(5) 0.111(5) Uani 1 1 d D U . . .
C189 C 0.7995(8) 0.1368(6) 0.3906(4) 0.090(4) Uani 1 1 d D U . . .
C190 C 0.7863(9) 0.1154(7) 0.3451(5) 0.090(4) Uani 1 1 d D U . . .
C191 C 0.8742(11) 0.1300(9) 0.4070(6) 0.134(5) Uani 1 1 d D U . . .
C192 C 0.7320(11) 0.1011(7) 0.4048(5) 0.130(5) Uani 1 1 d D U . . .
Al4 Al 0.5411(2) 0.8362(2) 0.37423(15) 0.0548(12) Uani 1 1 d D U . A 1
F109 F 0.6791(6) 0.8383(7) 0.2944(5) 0.174(6) Uani 1 1 d D U . A 1
F110 F 0.6132(9) 0.8319(8) 0.2356(5) 0.201(8) Uani 1 1 d D U . A 1
F111 F 0.5754(7) 0.7662(5) 0.2589(5) 0.155(6) Uani 1 1 d D U . A 1
F112 F 0.5196(8) 0.8759(7) 0.2412(4) 0.167(6) Uani 1 1 d D U . A 1
F113 F 0.4549(6) 0.8649(7) 0.2853(4) 0.135(5) Uani 1 1 d D U . A 1
F114 F 0.4647(7) 0.7922(7) 0.2487(4) 0.184(7) Uani 1 1 d D U . A 1
F115 F 0.6698(6) 0.9268(5) 0.3408(3) 0.089(3) Uani 1 1 d D U . A 1
F116 F 0.5861(8) 0.9519(6) 0.3161(5) 0.165(6) Uani 1 1 d D U . A 1
F117 F 0.6635(8) 0.9271(8) 0.2810(4) 0.174(7) Uani 1 1 d D U . A 1
F118 F 0.3992(6) 0.9714(5) 0.4059(5) 0.171(6) Uani 1 1 d D U . A 1
F119 F 0.3519(4) 0.8817(5) 0.3972(3) 0.079(3) Uani 1 1 d D U . A 1
F120 F 0.4056(6) 0.9118(6) 0.3546(3) 0.116(4) Uani 1 1 d D U . A 1
F121 F 0.5374(6) 0.9934(6) 0.3837(4) 0.130(5) Uani 1 1 d D U . A 1
F122 F 0.5454(6) 1.0212(5) 0.4455(4) 0.147(6) Uani 1 1 d D U . A 1
F123 F 0.6122(4) 0.9764(3) 0.4230(2) 0.055(2) Uani 1 1 d D U . A 1
F124 F 0.4467(10) 0.9240(9) 0.4752(6) 0.062(5) Uani 0.437(8) 1 d D U P A 1
F125 F 0.4541(9) 0.8438(6) 0.4432(5) 0.056(5) Uani 0.437(8) 1 d D U P A 1
F126 F 0.5535(7) 0.9164(7) 0.4713(5) 0.054(4) Uani 0.437(8) 1 d D U P A 1
F127 F 0.7102(8) 0.8067(7) 0.4721(5) 0.174(6) Uani 1 1 d D U . A 1
F128 F 0.5976(7) 0.8152(7) 0.4637(4) 0.129(4) Uani 1 1 d D U . A 1
F129 F 0.6245(5) 0.7524(4) 0.4220(4) 0.095(3) Uani 1 1 d D U . A 1
F130 F 0.6746(7) 0.7799(5) 0.3679(5) 0.152(5) Uani 1 1 d D U . A 1
F131 F 0.7525(8) 0.7932(6) 0.4121(6) 0.189(6) Uani 1 1 d D U . A 1
F132 F 0.7743(7) 0.8724(6) 0.3898(5) 0.144(5) Uani 1 1 d D U . A 1
F133 F 0.7023(8) 0.9178(7) 0.4810(4) 0.104(5) Uani 0.713(9) 1 d D U P A 1
F134 F 0.8028(5) 0.9043(4) 0.4641(3) 0.041(3) Uani 0.713(9) 1 d D U P A 1
F135 F 0.7487(5) 0.9476(4) 0.4325(3) 0.047(3) Uani 0.713(9) 1 d D U P A 1
F136 F 0.4570(8) 0.6980(7) 0.4181(4) 0.197(8) Uani 1 1 d D U . A 1
F137 F 0.3766(6) 0.6291(5) 0.3669(4) 0.129(5) Uani 1 1 d D U . A 1
F138 F 0.4920(7) 0.6557(6) 0.3632(5) 0.164(6) Uani 1 1 d D U . A 1
F139 F 0.3778(10) 0.6325(8) 0.3016(6) 0.237(9) Uani 1 1 d D U . A 1
F140 F 0.4931(9) 0.6841(8) 0.3112(6) 0.214(8) Uani 1 1 d D U . A 1
F141 F 0.4061(9) 0.7114(7) 0.2908(5) 0.204(8) Uani 1 1 d D U . A 1
F142 F 0.3660(14) 0.7786(8) 0.3992(8) 0.125(8) Uani 0.437(8) 1 d D U P A 1
F143 F 0.3046(14) 0.7002(12) 0.3506(7) 0.111(7) Uani 0.437(8) 1 d D U P A 1
F144 F 0.3468(12) 0.6968(10) 0.4098(7) 0.106(7) Uani 0.437(8) 1 d D U P A 1
O13 O 0.5480(6) 0.8385(6) 0.3266(3) 0.094(3) Uani 1 1 d D U . A 1
O14 O 0.4962(5) 0.8799(5) 0.3916(4) 0.081(3) Uani 1 1 d D U . A 1
O15 O 0.6273(4) 0.8585(4) 0.4019(3) 0.055(2) Uani 1 1 d D U . A 1
O16 O 0.4938(5) 0.7673(4) 0.3736(3) 0.066(3) Uani 1 1 d D U . A 1
C193 C 0.5704(7) 0.8546(6) 0.2960(4) 0.098(4) Uani 1 1 d D U . A 1
C194 C 0.6134(10) 0.8213(8) 0.2723(6) 0.139(6) Uani 1 1 d D U . A 1
C195 C 0.5039(9) 0.8523(8) 0.2679(5) 0.110(5) Uani 1 1 d D U . A 1
C196 C 0.6253(9) 0.9152(8) 0.3094(5) 0.115(5) Uani 1 1 d D U . A 1
C197 C 0.4843(6) 0.9242(5) 0.4144(4) 0.066(3) Uani 1 1 d D U . A 1
C198 C 0.4093(7) 0.9212(7) 0.3927(5) 0.074(4) Uani 1 1 d D U . A 1
C199 C 0.5448(7) 0.9784(6) 0.4161(5) 0.073(4) Uani 1 1 d D U . A 1
C200 C 0.4840(9) 0.9013(7) 0.4514(5) 0.063(4) Uani 0.437(8) 1 d D U P A 1
C201 C 0.6811(7) 0.8509(6) 0.4238(4) 0.084(3) Uani 1 1 d D U . A 1
C202 C 0.6548(10) 0.8037(8) 0.4462(5) 0.112(4) Uani 1 1 d D U . A 1
C203 C 0.7224(10) 0.8238(7) 0.3932(6) 0.128(5) Uani 1 1 d D U . A 1
C204 C 0.7375(8) 0.9055(7) 0.4493(5) 0.089(4) Uani 0.713(9) 1 d D U P A 1
C205 C 0.4305(8) 0.7207(6) 0.3621(5) 0.113(4) Uani 1 1 d D U . A 1
C206 C 0.4424(9) 0.6728(7) 0.3804(6) 0.127(5) Uani 1 1 d D U . A 1
C207 C 0.4242(12) 0.6863(9) 0.3166(6) 0.163(6) Uani 1 1 d D U . A 1
C208 C 0.3636(12) 0.7249(9) 0.3811(6) 0.112(5) Uani 0.437(8) 1 d D U P A 1
F924 F 0.4394(8) 0.9810(7) 0.4667(5) 0.081(5) Uani 0.563(8) 1 d D U P A 2
F925 F 0.4277(8) 0.8940(7) 0.4652(5) 0.068(4) Uani 0.563(8) 1 d D U P A 2
F926 F 0.5355(7) 0.9603(7) 0.4836(5) 0.072(4) Uani 0.563(8) 1 d D U P A 2
C900 C 0.4704(9) 0.9411(8) 0.4585(7) 0.067(4) Uani 0.563(8) 1 d D U P A 2
F933 F 0.6740(14) 0.9324(10) 0.4867(9) 0.057(7) Uani 0.287(9) 1 d D U P A 2
F934 F 0.6933(14) 0.8580(13) 0.4994(10) 0.079(6) Uani 0.287(9) 1 d D U P A 2
F935 F 0.5838(11) 0.8511(12) 0.4698(9) 0.059(6) Uani 0.287(9) 1 d D U P A 2
C904 C 0.6574(14) 0.8756(12) 0.4737(11) 0.089(4) Uani 0.287(9) 1 d D U P A 2
F942 F 0.3462(11) 0.7477(9) 0.3907(5) 0.113(6) Uani 0.563(8) 1 d D U P A 2
F943 F 0.3039(9) 0.6852(7) 0.3319(5) 0.071(5) Uani 0.563(8) 1 d D U P A 2
F944 F 0.3712(6) 0.7734(5) 0.3375(4) 0.043(4) Uani 0.563(8) 1 d D U P A 2
C908 C 0.3615(19) 0.7398(18) 0.3528(7) 0.102(5) Uani 0.563(8) 1 d D U P A 2
Cl7 Cl 0.8821(3) 0.7389(2) 0.47225(16) 0.0930(16) Uani 1 1 d D U . B 2
Cl8 Cl 0.9408(3) 0.8541(3) 0.44493(15) 0.0901(16) Uani 1 1 d D U . B 2
C209 C 0.9730(8) 0.7677(7) 0.4616(6) 0.081(4) Uani 1 1 d D U . B 2
H20A H 1.007814 0.756346 0.477602 0.098 Uiso 1 1 calc R U . B 2
H20B H 0.971283 0.750134 0.433182 0.098 Uiso 1 1 calc R U . B 2
C210 C 1.0011(9) 0.8280(8) 0.4696(6) 0.085(4) Uani 1 1 d D U . B 2
H21A H 1.049319 0.839526 0.461146 0.102 Uiso 1 1 calc R U . B 2
H21B H 1.009890 0.845819 0.498650 0.102 Uiso 1 1 calc R U . B 2
Cl9 Cl 0.1587(3) 0.8199(2) 0.41672(13) 0.0738(13) Uani 1 1 d D U . C 2
Cl10 Cl 0.1628(3) 0.9501(2) 0.46129(18) 0.0936(17) Uani 1 1 d D U . C 2
C211 C 0.2300(7) 0.8736(6) 0.4562(4) 0.055(3) Uani 1 1 d D U . C 2
H21C H 0.216563 0.870622 0.482086 0.067 Uiso 1 1 calc R U . C 2
H21D H 0.276876 0.866264 0.455178 0.067 Uiso 1 1 calc R U . C 2
C212 C 0.2409(8) 0.9293(7) 0.4537(6) 0.070(4) Uani 1 1 d D U . C 2
H21E H 0.251171 0.931465 0.427076 0.084 Uiso 1 1 calc R U . C 2
H21F H 0.284773 0.956612 0.473858 0.084 Uiso 1 1 calc R U . C 2
Cl11 Cl 0.1955(5) 1.1131(3) 0.2170(2) 0.140(3) Uani 1 1 d D U . D 2
Cl12 Cl 0.0096(6) 1.0112(4) 0.1831(3) 0.197(4) Uani 1 1 d D U . D 2
C213 C 0.1164(11) 1.1031(12) 0.1815(7) 0.181(8) Uani 1 1 d D U . D 2
H21G H 0.125558 1.141388 0.177393 0.217 Uiso 1 1 calc R U . D 2
H21H H 0.121952 1.078822 0.156532 0.217 Uiso 1 1 calc R U . D 2
C214 C 0.0405(13) 1.0821(8) 0.1810(9) 0.186(8) Uani 1 1 d D U . D 2
H21I H 0.013114 1.084283 0.156434 0.223 Uiso 1 1 calc R U . D 2
H21J H 0.029532 1.106634 0.204052 0.223 Uiso 1 1 calc R U . D 2
Cl13 Cl 0.9493(3) 0.0216(3) 0.45210(14) 0.0821(15) Uani 1 1 d D U . E 2
C215 C 1.0185(7) 0.0107(8) 0.4840(4) 0.064(4) Uani 1 1 d D U . E 2
H21K H 1.036755 -0.018018 0.468651 0.077 Uiso 1 1 calc R U . E 2
H21L H 1.060865 0.047049 0.496098 0.077 Uiso 1 1 calc R U . E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.240(5) . ?
Au1 Cl1 2.294(5) . ?
Au1 Au6 2.9891(9) . ?
Au2 P2 2.217(4) . ?
Au2 Cl2 2.285(4) . ?
Au2 Au4 3.1884(8) . ?
Au3 P3 2.220(4) . ?
Au3 Cl3 2.286(4) . ?
Au4 P4 2.220(4) . ?
Au4 Cl4 2.278(3) . ?
Au5 P5 2.230(4) . ?
Au5 Cl5 2.278(4) . ?
Au6 P6 2.215(4) . ?
Au6 Cl6 2.255(5) . ?
Fe1 C12 2.018(14) . ?
Fe1 C16 2.020(14) . ?
Fe1 C13 2.061(18) . ?
Fe1 C14 2.066(16) . ?
Fe1 C9 2.066(16) . ?
Fe1 C8 2.074(15) . ?
Fe1 C11 2.086(14) . ?
Fe1 C10 2.088(15) . ?
Fe1 C15 2.096(16) . ?
Fe1 C7 2.138(14) . ?
Fe2 C31 2.040(14) . ?
Fe2 C36 2.051(15) . ?
Fe2 C35 2.075(13) . ?
Fe2 C34 2.080(12) . ?
Fe2 C30 2.085(13) . ?
Fe2 C38 2.090(14) . ?
Fe2 C32 2.091(13) . ?
Fe2 C37 2.095(16) . ?
Fe2 C33 2.099(13) . ?
Fe2 C29 2.114(15) . ?
Fe3 C55 2.046(16) . ?
Fe3 C54 2.068(14) . ?
Fe3 C60 2.082(15) . ?
Fe3 C52 2.087(13) . ?
Fe3 C56 2.092(15) . ?
Fe3 C51 2.092(14) . ?
Fe3 C57 2.106(14) . ?
Fe3 C59 2.114(15) . ?
Fe3 C58 2.119(14) . ?
Fe3 C53 2.124(14) . ?
Fe4 C82 2.056(15) . ?
Fe4 C85 2.058(14) . ?
Fe4 C86 2.077(13) . ?
Fe4 C81 2.087(13) . ?
Fe4 C80 2.092(13) . ?
Fe4 C88 2.096(14) . ?
Fe4 C87 2.109(15) . ?
Fe4 C84 2.115(13) . ?
Fe4 C79 2.115(14) . ?
Fe4 C83 2.149(17) . ?
Fe5 C108 2.05(2) . ?
Fe5 C110 2.066(16) . ?
Fe5 C104 2.075(17) . ?
Fe5 C102 2.076(16) . ?
Fe5 C103 2.093(18) . ?
Fe5 C101 2.112(18) . ?
Fe5 C105 2.115(17) . ?
Fe5 C106 2.119(17) . ?
Fe5 C107 2.12(2) . ?
Fe5 C109 2.13(2) . ?
Fe6 C128 2.044(14) . ?
Fe6 C125 2.077(16) . ?
Fe6 C132 2.077(13) . ?
Fe6 C126 2.093(17) . ?
Fe6 C129 2.094(14) . ?
Fe6 C127 2.099(15) . ?
Fe6 C124 2.104(15) . ?
Fe6 C130 2.110(16) . ?
Fe6 C131 2.121(18) . ?
Fe6 C123 2.139(12) . ?
P1 C17 1.775(15) . ?
P1 C12 1.821(16) . ?
P1 C23 1.830(15) . ?
P2 C45 1.829(15) . ?
P2 C34 1.832(13) . ?
P2 C39 1.835(16) . ?
P3 C61 1.771(16) . ?
P3 C56 1.801(15) . ?
P3 C67 1.818(16) . ?
P4 C84 1.815(12) . ?
P4 C89 1.816(15) . ?
P4 C95 1.838(15) . ?
P5 C106 1.778(19) . ?
P5 C111 1.81(2) . ?
P5 C117 1.827(19) . ?
P6 C133 1.808(14) . ?
P6 C139 1.825(18) . ?
P6 C128 1.831(16) . ?
C1 C6 1.357(17) . ?
C1 C2 1.401(18) . ?
C1 C7 1.437(18) . ?
C2 C3 1.378(19) . ?
C3 C4 1.371(18) . ?
C3 C29 1.500(18) . ?
C4 C5 1.347(17) . ?
C5 C6 1.432(18) . ?
C5 C51 1.470(18) . ?
C7 C8 1.43(2) . ?
C7 C11 1.46(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.42(2) . ?
C12 C13 1.40(2) . ?
C12 C16 1.44(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.42(2) . ?
C15 C16 1.44(2) . ?
C17 C18 1.35(2) . ?
C17 C22 1.39(2) . ?
C18 C19 1.39(2) . ?
C19 C20 1.32(3) . ?
C20 C21 1.42(3) . ?
C21 C22 1.46(2) . ?
C23 C28 1.38(2) . ?
C23 C24 1.40(2) . ?
C24 C25 1.33(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.40(2) . ?
C29 C33 1.393(17) . ?
C29 C30 1.424(19) . ?
C30 C31 1.451(19) . ?
C31 C32 1.38(2) . ?
C32 C33 1.433(19) . ?
C34 C38 1.398(18) . ?
C34 C35 1.413(19) . ?
C35 C36 1.385(19) . ?
C36 C37 1.37(2) . ?
C37 C38 1.40(2) . ?
C39 C40 1.33(2) . ?
C39 C44 1.35(2) . ?
C40 C41 1.34(2) . ?
C41 C42 1.43(3) . ?
C42 C43 1.39(3) . ?
C43 C44 1.37(2) . ?
C45 C50 1.34(2) . ?
C45 C46 1.41(2) . ?
C46 C47 1.43(2) . ?
C47 C48 1.39(3) . ?
C48 C49 1.39(3) . ?
C49 C50 1.37(2) . ?
C51 C52 1.391(19) . ?
C51 C55 1.411(18) . ?
C52 C53 1.42(2) . ?
C53 C54 1.42(2) . ?
C54 C55 1.37(2) . ?
C56 C60 1.432(18) . ?
C56 C57 1.45(2) . ?
C57 C58 1.40(2) . ?
C58 C59 1.40(2) . ?
C59 C60 1.40(2) . ?
C61 C62 1.33(2) . ?
C61 C66 1.44(2) . ?
C62 C63 1.40(2) . ?
C63 C64 1.37(3) . ?
C64 C65 1.35(3) . ?
C65 C66 1.40(3) . ?
C67 C68 1.38(2) . ?
C67 C72 1.44(2) . ?
C68 C69 1.37(2) . ?
C69 C70 1.40(3) . ?
C70 C71 1.41(2) . ?
C71 C72 1.30(2) . ?
C73 C78 1.366(19) . ?
C73 C74 1.398(19) . ?
C73 C79 1.475(18) . ?
C74 C75 1.39(2) . ?
C75 C76 1.38(2) . ?
C75 C101 1.47(2) . ?
C76 C77 1.33(2) . ?
C77 C78 1.395(19) . ?
C77 C123 1.46(2) . ?
C79 C80 1.446(18) . ?
C79 C83 1.46(2) . ?
C80 C81 1.39(2) . ?
C81 C82 1.40(2) . ?
C82 C83 1.42(2) . ?
C84 C85 1.405(19) . ?
C84 C88 1.442(17) . ?
C85 C86 1.399(19) . ?
C86 C87 1.387(19) . ?
C87 C88 1.388(18) . ?
C89 C90 1.362(19) . ?
C89 C94 1.362(19) . ?
C90 C91 1.39(2) . ?
C91 C92 1.38(2) . ?
C92 C93 1.38(2) . ?
C93 C94 1.396(19) . ?
C95 C96 1.371(19) . ?
C95 C100 1.379(18) . ?
C96 C97 1.35(2) . ?
C97 C98 1.37(2) . ?
C98 C99 1.38(2) . ?
C99 C100 1.35(2) . ?
C101 C102 1.42(2) . ?
C101 C105 1.44(2) . ?
C102 C103 1.41(2) . ?
C103 C104 1.42(3) . ?
C104 C105 1.41(2) . ?
C106 C107 1.47(2) . ?
C106 C110 1.47(3) . ?
C107 C108 1.38(3) . ?
C108 C109 1.40(3) . ?
C109 C110 1.40(2) . ?
C111 C116 1.36(2) . ?
C111 C112 1.38(2) . ?
C112 C113 1.36(2) . ?
C113 C114 1.33(3) . ?
C114 C115 1.35(3) . ?
C115 C116 1.43(3) . ?
C117 C118 1.36(3) . ?
C117 C122 1.42(3) . ?
C118 C119 1.37(2) . ?
C119 C120 1.46(3) . ?
C120 C121 1.33(3) . ?
C121 C122 1.40(3) . ?
C123 C127 1.44(2) . ?
C123 C124 1.45(2) . ?
C124 C125 1.45(2) . ?
C125 C126 1.38(2) . ?
C126 C127 1.425(19) . ?
C128 C129 1.433(19) . ?
C128 C132 1.46(2) . ?
C129 C130 1.38(2) . ?
C130 C131 1.48(2) . ?
C131 C132 1.40(2) . ?
C133 C134 1.378(19) . ?
C133 C138 1.42(2) . ?
C134 C135 1.395(19) . ?
C135 C136 1.38(2) . ?
C136 C137 1.27(2) . ?
C137 C138 1.37(2) . ?
C139 C140 1.34(2) . ?
C139 C144 1.40(3) . ?
C140 C141 1.43(3) . ?
C141 C142 1.38(4) . ?
C142 C143 1.28(4) . ?
C143 C144 1.31(3) . ?
Al1 O1 1.713(9) . ?
Al1 O4 1.713(10) . ?
Al1 O3 1.714(8) . ?
Al1 O2 1.730(8) . ?
F1 C146 1.291(15) . ?
F2 C146 1.366(15) . ?
F3 C146 1.329(16) . ?
F4 C147 1.285(15) . ?
F5 C147 1.257(15) . ?
F6 C147 1.393(15) . ?
F7 C148 1.283(15) . ?
F8 C148 1.382(15) . ?
F9 C148 1.370(16) . ?
F10 C150 1.364(15) . ?
F11 C150 1.301(15) . ?
F12 C150 1.324(15) . ?
F13 C151 1.311(15) . ?
F14 C151 1.354(14) . ?
F15 C151 1.325(14) . ?
F16 C152 1.336(12) . ?
F17 C152 1.335(12) . ?
F18 C152 1.332(13) . ?
F19 C154 1.306(14) . ?
F20 C154 1.355(15) . ?
F21 C154 1.313(15) . ?
F22 C155 1.306(15) . ?
F23 C155 1.320(15) . ?
F24 C155 1.339(14) . ?
F25 C156 1.333(12) . ?
F26 C156 1.345(12) . ?
F27 C156 1.361(12) . ?
F28 C158 1.291(17) . ?
F29 C158 1.354(17) . ?
F30 C158 1.329(16) . ?
F31 C159 1.304(17) . ?
F32 C159 1.328(16) . ?
F33 C159 1.335(16) . ?
F34 C160 1.312(13) . ?
F35 C160 1.342(13) . ?
F36 C160 1.327(13) . ?
O1 C145 1.338(12) . ?
O2 C149 1.326(12) . ?
O3 C153 1.343(12) . ?
O4 C157 1.348(13) . ?
C145 C148 1.486(16) . ?
C145 C147 1.530(17) . ?
C145 C146 1.545(18) . ?
C149 C151 1.520(16) . ?
C149 C150 1.542(16) . ?
C149 C152 1.550(17) . ?
C153 C156 1.492(16) . ?
C153 C155 1.546(15) . ?
C153 C154 1.598(16) . ?
C157 C158 1.534(17) . ?
C157 C160 1.549(18) . ?
C157 C159 1.598(18) . ?
Al2 O7 1.688(10) . ?
Al2 O5 1.703(10) . ?
Al2 O8 1.713(9) . ?
Al2 O6 1.726(10) . ?
F37 C162 1.291(16) . ?
F38 C162 1.352(17) . ?
F39 C162 1.346(17) . ?
F40 C163 1.301(16) . ?
F41 C163 1.235(16) . ?
F42 C163 1.399(16) . ?
F43 C164 1.274(17) . ?
F44 C164 1.385(17) . ?
F45 C164 1.354(17) . ?
F46 C166 1.344(16) . ?
F47 C166 1.300(15) . ?
F48 C166 1.304(15) . ?
F49 C167 1.315(17) . ?
F50 C167 1.303(16) . ?
F51 C167 1.312(15) . ?
F52 C168 1.306(13) . ?
F53 C168 1.362(13) . ?
F54 C168 1.339(13) . ?
F55 C170 1.298(15) . ?
F56 C170 1.358(16) . ?
F57 C170 1.288(15) . ?
F58 C171 1.302(16) . ?
F59 C171 1.295(16) . ?
F60 C171 1.346(17) . ?
F61 C172 1.330(13) . ?
F62 C172 1.329(13) . ?
F63 C172 1.321(13) . ?
F64 C174 1.274(17) . ?
F65 C174 1.339(16) . ?
F66 C174 1.325(16) . ?
F67 C175 1.300(17) . ?
F68 C175 1.325(17) . ?
F69 C175 1.316(16) . ?
F70 C176 1.319(12) . ?
F71 C176 1.336(12) . ?
F72 C176 1.338(12) . ?
O5 C161 1.322(13) . ?
O6 C165 1.321(13) . ?
O7 C169 1.332(14) . ?
O8 C173 1.331(13) . ?
C161 C164 1.476(18) . ?
C161 C163 1.528(18) . ?
C161 C162 1.533(18) . ?
C165 C167 1.491(17) . ?
C165 C168 1.548(18) . ?
C165 C166 1.584(17) . ?
C169 C172 1.484(17) . ?
C169 C171 1.537(17) . ?
C169 C170 1.577(17) . ?
C173 C176 1.537(18) . ?
C173 C174 1.538(18) . ?
C173 C175 1.596(19) . ?
Al3 O11 1.676(9) . ?
Al3 O12 1.704(10) . ?
Al3 O10 1.718(9) . ?
Al3 O9 1.734(9) . ?
F73 C178 1.307(16) . ?
F74 C178 1.392(17) . ?
F75 C178 1.316(16) . ?
F76 C179 1.271(16) . ?
F77 C179 1.288(15) . ?
F78 C179 1.423(16) . ?
F79 C180 1.259(16) . ?
F80 C180 1.383(17) . ?
F81 C180 1.388(16) . ?
F82 C182 1.374(16) . ?
F83 C182 1.310(16) . ?
F84 C182 1.319(16) . ?
F85 C183 1.312(17) . ?
F86 C183 1.339(16) . ?
F87 C183 1.324(15) . ?
F88 C184 1.349(12) . ?
F89 C184 1.356(13) . ?
F90 C184 1.327(13) . ?
F91 C186 1.276(15) . ?
F92 C186 1.364(16) . ?
F93 C186 1.325(16) . ?
F94 C187 1.311(16) . ?
F95 C187 1.303(16) . ?
F96 C187 1.305(16) . ?
F97 C188 1.344(13) . ?
F98 C188 1.367(13) . ?
F99 C188 1.341(13) . ?
F100 C190 1.294(15) . ?
F101 C190 1.362(15) . ?
F102 C190 1.332(16) . ?
F103 C191 1.320(18) . ?
F104 C191 1.323(17) . ?
F105 C191 1.299(18) . ?
F106 C192 1.320(13) . ?
F107 C192 1.333(13) . ?
F108 C192 1.316(13) . ?
O9 C177 1.322(13) . ?
O10 C181 1.339(13) . ?
O11 C185 1.334(13) . ?
O12 C189 1.331(13) . ?
C177 C180 1.495(18) . ?
C177 C179 1.527(17) . ?
C177 C178 1.571(19) . ?
C181 C183 1.526(18) . ?
C181 C182 1.537(17) . ?
C181 C184 1.549(18) . ?
C185 C188 1.486(17) . ?
C185 C187 1.536(17) . ?
C185 C186 1.606(17) . ?
C189 C190 1.531(17) . ?
C189 C192 1.552(19) . ?
C189 C191 1.580(19) . ?
Al4 O14 1.675(9) . ?
Al4 O15 1.691(8) . ?
Al4 O16 1.710(9) . ?
Al4 O13 1.712(10) . ?
F109 C194 1.305(17) . ?
F110 C194 1.382(18) . ?
F111 C194 1.309(17) . ?
F112 C195 1.250(15) . ?
F113 C195 1.271(15) . ?
F114 C195 1.437(17) . ?
F115 C196 1.238(16) . ?
F116 C196 1.382(16) . ?
F117 C196 1.347(16) . ?
F118 C198 1.347(14) . ?
F119 C198 1.301(14) . ?
F120 C198 1.298(15) . ?
F121 C199 1.296(15) . ?
F122 C199 1.315(14) . ?
F123 C199 1.327(13) . ?
F124 C200 1.318(14) . ?
F125 C200 1.350(14) . ?
F126 C200 1.342(14) . ?
F127 C202 1.305(15) . ?
F128 C202 1.404(16) . ?
F129 C202 1.295(16) . ?
F130 C203 1.270(16) . ?
F131 C203 1.360(17) . ?
F132 C203 1.374(16) . ?
F133 C204 1.399(14) . ?
F134 C204 1.331(13) . ?
F135 C204 1.321(13) . ?
F136 C206 1.289(17) . ?
F137 C206 1.352(16) . ?
F138 C206 1.325(17) . ?
F139 C207 1.327(18) . ?
F140 C207 1.388(18) . ?
F141 C207 1.309(18) . ?
F142 C208 1.358(15) . ?
F143 C208 1.352(15) . ?
F144 C208 1.386(15) . ?
O13 C193 1.312(13) . ?
O14 C197 1.328(13) . ?
O15 C201 1.326(13) . ?
O16 C205 1.357(13) . ?
C193 C196 1.506(18) . ?
C193 C195 1.518(18) . ?
C193 C194 1.549(19) . ?
C197 C199 1.493(16) . ?
C197 C198 1.541(15) . ?
C197 C200 1.552(18) . ?
C201 C204 1.480(18) . ?
C201 C203 1.572(17) . ?
C201 C202 1.582(18) . ?
C205 C208 1.55(2) . ?
C205 C206 1.585(19) . ?
C205 C207 1.608(19) . ?
F924 C900 1.337(14) . ?
F925 C900 1.321(14) . ?
F926 C900 1.336(14) . ?
F933 C904 1.338(16) . ?
F934 C904 1.331(16) . ?
F935 C904 1.345(16) . ?
F942 C908 1.383(15) . ?
F943 C908 1.45(4) . ?
F944 C908 1.10(4) . ?
Cl7 C209 1.804(13) . ?
Cl8 C210 1.771(13) . ?
C209 C210 1.412(18) . ?
Cl9 C211 1.794(12) . ?
Cl10 C212 1.789(12) . ?
C211 C212 1.403(17) . ?
Cl11 C213 1.782(16) . ?
Cl12 C214 1.749(16) . ?
C213 C214 1.40(2) . ?
Cl13 C215 1.793(12) . ?
C215 C215 1.52(3) 2_756 ?

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
P1 Au1 Cl1 175.66(17) . . ?
P1 Au1 Au6 97.55(10) . . ?
Cl1 Au1 Au6 85.90(16) . . ?
P2 Au2 Cl2 170.76(14) . . ?
P2 Au2 Au4 103.01(11) . . ?
Cl2 Au2 Au4 86.22(9) . . ?
P3 Au3 Cl3 176.36(15) . . ?
P4 Au4 Cl4 171.81(14) . . ?
P4 Au4 Au2 105.95(10) . . ?
Cl4 Au4 Au2 82.18(10) . . ?
P5 Au5 Cl5 172.73(14) . . ?
P6 Au6 Cl6 171.4(2) . . ?
P6 Au6 Au1 95.46(10) . . ?
Cl6 Au6 Au1 92.7(2) . . ?
C12 Fe1 C16 41.8(6) . . ?
C12 Fe1 C13 40.2(6) . . ?
C16 Fe1 C13 68.0(7) . . ?
C12 Fe1 C14 66.7(7) . . ?
C16 Fe1 C14 67.0(7) . . ?
C13 Fe1 C14 38.7(6) . . ?
C12 Fe1 C9 110.9(6) . . ?
C16 Fe1 C9 139.1(7) . . ?
C13 Fe1 C9 112.8(7) . . ?
C14 Fe1 C9 140.4(7) . . ?
C12 Fe1 C8 114.7(6) . . ?
C16 Fe1 C8 113.8(6) . . ?
C13 Fe1 C8 142.6(6) . . ?
C14 Fe1 C8 178.5(7) . . ?
C9 Fe1 C8 39.8(6) . . ?
C12 Fe1 C11 175.2(6) . . ?
C16 Fe1 C11 142.4(7) . . ?
C13 Fe1 C11 135.7(6) . . ?
C14 Fe1 C11 111.6(7) . . ?
C9 Fe1 C11 67.3(6) . . ?
C8 Fe1 C11 67.0(6) . . ?
C12 Fe1 C10 136.2(6) . . ?
C16 Fe1 C10 177.7(7) . . ?
C13 Fe1 C10 111.2(7) . . ?
C14 Fe1 C10 113.9(7) . . ?
C9 Fe1 C10 38.9(6) . . ?
C8 Fe1 C10 65.3(6) . . ?
C11 Fe1 C10 39.7(6) . . ?
C12 Fe1 C15 69.4(7) . . ?
C16 Fe1 C15 41.0(6) . . ?
C13 Fe1 C15 67.5(7) . . ?
C14 Fe1 C15 39.8(7) . . ?
C9 Fe1 C15 179.7(8) . . ?
C8 Fe1 C15 140.0(7) . . ?
C11 Fe1 C15 112.4(7) . . ?
C10 Fe1 C15 141.0(7) . . ?
C12 Fe1 C7 143.6(6) . . ?
C16 Fe1 C7 114.7(6) . . ?
C13 Fe1 C7 176.1(6) . . ?
C14 Fe1 C7 139.0(7) . . ?
C9 Fe1 C7 67.2(6) . . ?
C8 Fe1 C7 39.6(5) . . ?
C11 Fe1 C7 40.5(5) . . ?
C10 Fe1 C7 66.2(6) . . ?
C15 Fe1 C7 112.5(7) . . ?
C31 Fe2 C36 130.8(6) . . ?
C31 Fe2 C35 168.6(6) . . ?
C36 Fe2 C35 39.2(6) . . ?
C31 Fe2 C34 149.7(6) . . ?
C36 Fe2 C34 66.3(6) . . ?
C35 Fe2 C34 39.7(5) . . ?
C31 Fe2 C30 41.2(5) . . ?
C36 Fe2 C30 109.2(6) . . ?
C35 Fe2 C30 130.2(6) . . ?
C34 Fe2 C30 168.6(5) . . ?
C31 Fe2 C38 118.4(6) . . ?
C36 Fe2 C38 64.9(6) . . ?
C35 Fe2 C38 65.3(6) . . ?
C34 Fe2 C38 39.2(5) . . ?
C30 Fe2 C38 149.9(5) . . ?
C31 Fe2 C32 38.9(5) . . ?
C36 Fe2 C32 167.5(6) . . ?
C35 Fe2 C32 151.8(6) . . ?
C34 Fe2 C32 119.2(6) . . ?
C30 Fe2 C32 67.6(6) . . ?
C38 Fe2 C32 111.3(6) . . ?
C31 Fe2 C37 110.0(6) . . ?
C36 Fe2 C37 38.5(6) . . ?
C35 Fe2 C37 65.5(6) . . ?
C34 Fe2 C37 66.3(6) . . ?
C30 Fe2 C37 117.3(6) . . ?
C38 Fe2 C37 39.2(6) . . ?
C32 Fe2 C37 131.1(7) . . ?
C31 Fe2 C33 65.6(6) . . ?
C36 Fe2 C33 151.1(6) . . ?
C35 Fe2 C33 120.5(6) . . ?
C34 Fe2 C33 112.6(5) . . ?
C30 Fe2 C33 65.9(6) . . ?
C38 Fe2 C33 133.9(5) . . ?
C32 Fe2 C33 40.0(5) . . ?
C37 Fe2 C33 170.1(6) . . ?
C31 Fe2 C29 67.0(6) . . ?
C36 Fe2 C29 119.0(6) . . ?
C35 Fe2 C29 111.2(6) . . ?
C34 Fe2 C29 132.1(5) . . ?
C30 Fe2 C29 39.6(5) . . ?
C38 Fe2 C29 170.0(5) . . ?
C32 Fe2 C29 66.9(6) . . ?
C37 Fe2 C29 149.4(6) . . ?
C33 Fe2 C29 38.6(5) . . ?
C55 Fe3 C54 38.9(6) . . ?
C55 Fe3 C60 175.4(5) . . ?
C54 Fe3 C60 138.7(6) . . ?
C55 Fe3 C52 65.7(6) . . ?
C54 Fe3 C52 65.7(6) . . ?
C60 Fe3 C52 117.9(6) . . ?
C55 Fe3 C56 135.4(5) . . ?
C54 Fe3 C56 114.6(5) . . ?
C60 Fe3 C56 40.1(5) . . ?
C52 Fe3 C56 149.5(6) . . ?
C55 Fe3 C51 39.8(5) . . ?
C54 Fe3 C51 66.1(5) . . ?
C60 Fe3 C51 144.8(6) . . ?
C52 Fe3 C51 38.9(5) . . ?
C56 Fe3 C51 171.6(5) . . ?
C55 Fe3 C57 110.8(6) . . ?
C54 Fe3 C57 119.0(6) . . ?
C60 Fe3 C57 66.3(6) . . ?
C52 Fe3 C57 168.6(6) . . ?
C56 Fe3 C57 40.3(6) . . ?
C51 Fe3 C57 131.5(6) . . ?
C55 Fe3 C59 143.9(6) . . ?
C54 Fe3 C59 174.8(7) . . ?
C60 Fe3 C59 39.0(6) . . ?
C52 Fe3 C59 110.5(6) . . ?
C56 Fe3 C59 66.6(6) . . ?
C51 Fe3 C59 113.6(6) . . ?
C57 Fe3 C59 65.4(6) . . ?
C55 Fe3 C58 115.1(6) . . ?
C54 Fe3 C58 146.7(7) . . ?
C60 Fe3 C58 65.2(6) . . ?
C52 Fe3 C58 131.6(6) . . ?
C56 Fe3 C58 66.3(6) . . ?
C51 Fe3 C58 108.2(6) . . ?
C57 Fe3 C58 38.7(6) . . ?
C59 Fe3 C58 38.5(6) . . ?
C55 Fe3 C53 66.1(6) . . ?
C54 Fe3 C53 39.5(6) . . ?
C60 Fe3 C53 114.5(6) . . ?
C52 Fe3 C53 39.5(5) . . ?
C56 Fe3 C53 120.0(6) . . ?
C51 Fe3 C53 66.3(6) . . ?
C57 Fe3 C53 150.5(6) . . ?
C59 Fe3 C53 135.4(7) . . ?
C58 Fe3 C53 170.7(6) . . ?
C82 Fe4 C85 115.0(6) . . ?
C82 Fe4 C86 137.5(7) . . ?
C85 Fe4 C86 39.5(5) . . ?
C82 Fe4 C81 39.6(6) . . ?
C85 Fe4 C81 138.9(6) . . ?
C86 Fe4 C81 177.0(6) . . ?
C82 Fe4 C80 65.6(6) . . ?
C85 Fe4 C80 175.9(6) . . ?
C86 Fe4 C80 142.9(5) . . ?
C81 Fe4 C80 39.0(6) . . ?
C82 Fe4 C88 147.3(6) . . ?
C85 Fe4 C88 66.1(6) . . ?
C86 Fe4 C88 65.9(6) . . ?
C81 Fe4 C88 116.4(6) . . ?
C80 Fe4 C88 111.1(5) . . ?
C82 Fe4 C87 174.1(7) . . ?
C85 Fe4 C87 64.9(6) . . ?
C86 Fe4 C87 38.7(5) . . ?
C81 Fe4 C87 144.3(6) . . ?
C80 Fe4 C87 115.0(5) . . ?
C88 Fe4 C87 38.5(5) . . ?
C82 Fe4 C84 118.5(6) . . ?
C85 Fe4 C84 39.3(5) . . ?
C86 Fe4 C84 66.5(5) . . ?
C81 Fe4 C84 113.8(6) . . ?
C80 Fe4 C84 136.6(5) . . ?
C88 Fe4 C84 40.1(5) . . ?
C87 Fe4 C84 65.5(5) . . ?
C82 Fe4 C79 66.0(6) . . ?
C85 Fe4 C79 143.9(6) . . ?
C86 Fe4 C79 113.3(6) . . ?
C81 Fe4 C79 66.8(6) . . ?
C80 Fe4 C79 40.2(5) . . ?
C88 Fe4 C79 134.1(5) . . ?
C87 Fe4 C79 110.4(5) . . ?
C84 Fe4 C79 174.1(5) . . ?
C82 Fe4 C83 39.4(6) . . ?
C85 Fe4 C83 116.1(6) . . ?
C86 Fe4 C83 110.8(6) . . ?
C81 Fe4 C83 67.1(7) . . ?
C80 Fe4 C83 67.1(6) . . ?
C88 Fe4 C83 172.6(6) . . ?
C87 Fe4 C83 134.9(6) . . ?
C84 Fe4 C83 145.9(6) . . ?
C79 Fe4 C83 40.0(5) . . ?
C108 Fe5 C110 64.6(9) . . ?
C108 Fe5 C104 109.4(9) . . ?
C110 Fe5 C104 163.4(8) . . ?
C108 Fe5 C102 168.4(9) . . ?
C110 Fe5 C102 122.2(7) . . ?
C104 Fe5 C102 66.7(7) . . ?
C108 Fe5 C103 130.4(10) . . ?
C110 Fe5 C103 155.7(8) . . ?
C104 Fe5 C103 39.8(7) . . ?
C102 Fe5 C103 39.7(6) . . ?
C108 Fe5 C101 150.3(9) . . ?
C110 Fe5 C101 110.7(7) . . ?
C104 Fe5 C101 66.2(7) . . ?
C102 Fe5 C101 39.7(6) . . ?
C103 Fe5 C101 66.3(7) . . ?
C108 Fe5 C105 117.7(8) . . ?
C110 Fe5 C105 127.9(8) . . ?
C104 Fe5 C105 39.2(7) . . ?
C102 Fe5 C105 66.9(7) . . ?
C103 Fe5 C105 66.5(8) . . ?
C101 Fe5 C105 39.8(6) . . ?
C108 Fe5 C106 65.7(8) . . ?
C110 Fe5 C106 41.2(7) . . ?
C104 Fe5 C106 152.8(8) . . ?
C102 Fe5 C106 112.3(7) . . ?
C103 Fe5 C106 121.3(9) . . ?
C101 Fe5 C106 131.7(6) . . ?
C105 Fe5 C106 167.7(7) . . ?
C108 Fe5 C107 38.6(8) . . ?
C110 Fe5 C107 67.5(8) . . ?
C104 Fe5 C107 118.4(8) . . ?
C102 Fe5 C107 132.3(8) . . ?
C103 Fe5 C107 111.0(9) . . ?
C101 Fe5 C107 170.1(7) . . ?
C105 Fe5 C107 149.1(7) . . ?
C106 Fe5 C107 40.6(6) . . ?
C108 Fe5 C109 39.0(9) . . ?
C110 Fe5 C109 38.9(7) . . ?
C104 Fe5 C109 126.6(8) . . ?
C102 Fe5 C109 152.2(9) . . ?
C103 Fe5 C109 164.9(8) . . ?
C101 Fe5 C109 118.1(9) . . ?
C105 Fe5 C109 106.9(9) . . ?
C106 Fe5 C109 67.8(8) . . ?
C107 Fe5 C109 67.1(10) . . ?
C128 Fe6 C125 135.9(6) . . ?
C128 Fe6 C132 41.5(5) . . ?
C125 Fe6 C132 177.3(7) . . ?
C128 Fe6 C126 111.8(6) . . ?
C125 Fe6 C126 38.7(6) . . ?
C132 Fe6 C126 139.6(6) . . ?
C128 Fe6 C129 40.5(5) . . ?
C125 Fe6 C129 110.3(6) . . ?
C132 Fe6 C129 68.1(6) . . ?
C126 Fe6 C129 113.5(6) . . ?
C128 Fe6 C127 114.8(6) . . ?
C125 Fe6 C127 66.2(6) . . ?
C132 Fe6 C127 113.8(5) . . ?
C126 Fe6 C127 39.7(5) . . ?
C129 Fe6 C127 143.0(6) . . ?
C128 Fe6 C124 175.8(6) . . ?
C125 Fe6 C124 40.6(7) . . ?
C132 Fe6 C124 142.1(7) . . ?
C126 Fe6 C124 66.7(7) . . ?
C129 Fe6 C124 136.0(6) . . ?
C127 Fe6 C124 66.8(6) . . ?
C128 Fe6 C130 66.6(6) . . ?
C125 Fe6 C130 113.1(7) . . ?
C132 Fe6 C130 67.0(6) . . ?
C126 Fe6 C130 140.4(6) . . ?
C129 Fe6 C130 38.3(6) . . ?
C127 Fe6 C130 178.5(6) . . ?
C124 Fe6 C130 111.8(7) . . ?
C128 Fe6 C131 67.5(6) . . ?
C125 Fe6 C131 142.9(7) . . ?
C132 Fe6 C131 38.9(6) . . ?
C126 Fe6 C131 178.3(6) . . ?
C129 Fe6 C131 67.1(6) . . ?
C127 Fe6 C131 138.9(6) . . ?
C124 Fe6 C131 114.1(7) . . ?
C130 Fe6 C131 41.0(6) . . ?
C128 Fe6 C123 143.7(6) . . ?
C125 Fe6 C123 67.0(6) . . ?
C132 Fe6 C123 114.8(6) . . ?
C126 Fe6 C123 66.6(6) . . ?
C129 Fe6 C123 175.8(6) . . ?
C127 Fe6 C123 39.6(6) . . ?
C124 Fe6 C123 39.9(6) . . ?
C130 Fe6 C123 139.0(7) . . ?
C131 Fe6 C123 112.9(6) . . ?
C17 P1 C12 107.3(7) . . ?
C17 P1 C23 105.3(7) . . ?
C12 P1 C23 104.1(7) . . ?
C17 P1 Au1 114.1(6) . . ?
C12 P1 Au1 109.0(5) . . ?
C23 P1 Au1 116.1(5) . . ?
C45 P2 C34 102.2(7) . . ?
C45 P2 C39 104.4(7) . . ?
C34 P2 C39 104.7(6) . . ?
C45 P2 Au2 119.3(5) . . ?
C34 P2 Au2 112.0(5) . . ?
C39 P2 Au2 112.6(5) . . ?
C61 P3 C56 103.4(7) . . ?
C61 P3 C67 105.4(8) . . ?
C56 P3 C67 103.1(7) . . ?
C61 P3 Au3 117.1(5) . . ?
C56 P3 Au3 112.0(5) . . ?
C67 P3 Au3 114.3(5) . . ?
C84 P4 C89 103.7(6) . . ?
C84 P4 C95 103.0(6) . . ?
C89 P4 C95 107.9(6) . . ?
C84 P4 Au4 110.9(4) . . ?
C89 P4 Au4 119.3(4) . . ?
C95 P4 Au4 110.8(5) . . ?
C106 P5 C111 104.4(8) . . ?
C106 P5 C117 104.3(9) . . ?
C111 P5 C117 105.1(9) . . ?
C106 P5 Au5 110.5(6) . . ?
C111 P5 Au5 112.7(6) . . ?
C117 P5 Au5 118.6(6) . . ?
C133 P6 C139 108.2(8) . . ?
C133 P6 C128 101.4(7) . . ?
C139 P6 C128 105.8(7) . . ?
C133 P6 Au6 119.2(4) . . ?
C139 P6 Au6 113.6(8) . . ?
C128 P6 Au6 107.2(5) . . ?
C6 C1 C2 116.8(12) . . ?
C6 C1 C7 122.1(12) . . ?
C2 C1 C7 121.0(12) . . ?
C3 C2 C1 121.4(13) . . ?
C4 C3 C2 120.1(12) . . ?
C4 C3 C29 119.7(13) . . ?
C2 C3 C29 120.2(13) . . ?
C5 C4 C3 121.2(13) . . ?
C4 C5 C6 118.0(12) . . ?
C4 C5 C51 121.5(12) . . ?
C6 C5 C51 120.5(12) . . ?
C1 C6 C5 122.5(12) . . ?
C8 C7 C1 127.7(14) . . ?
C8 C7 C11 105.3(12) . . ?
C1 C7 C11 127.0(14) . . ?
C8 C7 Fe1 67.8(8) . . ?
C1 C7 Fe1 128.2(10) . . ?
C11 C7 Fe1 67.9(8) . . ?
C9 C8 C7 110.1(14) . . ?
C9 C8 Fe1 69.8(9) . . ?
C7 C8 Fe1 72.6(9) . . ?
C10 C9 C8 107.1(14) . . ?
C10 C9 Fe1 71.4(10) . . ?
C8 C9 Fe1 70.4(8) . . ?
C9 C10 C11 110.6(15) . . ?
C9 C10 Fe1 69.7(9) . . ?
C11 C10 Fe1 70.1(8) . . ?
C10 C11 C7 106.6(14) . . ?
C10 C11 Fe1 70.2(9) . . ?
C7 C11 Fe1 71.7(8) . . ?
C13 C12 C16 106.8(15) . . ?
C13 C12 P1 130.3(12) . . ?
C16 C12 P1 122.9(13) . . ?
C13 C12 Fe1 71.5(10) . . ?
C16 C12 Fe1 69.2(8) . . ?
P1 C12 Fe1 123.4(8) . . ?
C14 C13 C12 108.5(16) . . ?
C14 C13 Fe1 70.9(10) . . ?
C12 C13 Fe1 68.3(10) . . ?
C13 C14 C15 112.1(17) . . ?
C13 C14 Fe1 70.5(11) . . ?
C15 C14 Fe1 71.2(10) . . ?
C14 C15 C16 104.0(17) . . ?
C14 C15 Fe1 69.0(9) . . ?
C16 C15 Fe1 66.7(9) . . ?
C12 C16 C15 108.6(15) . . ?
C12 C16 Fe1 69.0(8) . . ?
C15 C16 Fe1 72.3(9) . . ?
C18 C17 C22 118.2(15) . . ?
C18 C17 P1 121.2(13) . . ?
C22 C17 P1 120.5(13) . . ?
C17 C18 C19 123.3(18) . . ?
C20 C19 C18 121(2) . . ?
C19 C20 C21 120(2) . . ?
C20 C21 C22 118(2) . . ?
C17 C22 C21 119.0(18) . . ?
C28 C23 C24 119.8(15) . . ?
C28 C23 P1 118.3(13) . . ?
C24 C23 P1 121.9(12) . . ?
C25 C24 C23 123.0(16) . . ?
C24 C25 C26 118.4(17) . . ?
C25 C26 C27 121.2(17) . . ?
C28 C27 C26 119.8(17) . . ?
C23 C28 C27 117.8(16) . . ?
C33 C29 C30 107.7(12) . . ?
C33 C29 C3 126.7(13) . . ?
C30 C29 C3 125.5(12) . . ?
C33 C29 Fe2 70.1(8) . . ?
C30 C29 Fe2 69.1(8) . . ?
C3 C29 Fe2 124.3(9) . . ?
C29 C30 C31 105.8(12) . . ?
C29 C30 Fe2 71.3(8) . . ?
C31 C30 Fe2 67.7(8) . . ?
C32 C31 C30 110.3(13) . . ?
C32 C31 Fe2 72.5(8) . . ?
C30 C31 Fe2 71.1(7) . . ?
C31 C32 C33 105.9(12) . . ?
C31 C32 Fe2 68.5(8) . . ?
C33 C32 Fe2 70.3(7) . . ?
C29 C33 C32 110.3(12) . . ?
C29 C33 Fe2 71.3(8) . . ?
C32 C33 Fe2 69.7(8) . . ?
C38 C34 C35 106.2(12) . . ?
C38 C34 P2 128.7(11) . . ?
C35 C34 P2 125.0(10) . . ?
C38 C34 Fe2 70.8(7) . . ?
C35 C34 Fe2 70.0(7) . . ?
P2 C34 Fe2 125.9(7) . . ?
C36 C35 C34 107.6(13) . . ?
C36 C35 Fe2 69.4(8) . . ?
C34 C35 Fe2 70.3(7) . . ?
C37 C36 C35 110.1(14) . . ?
C37 C36 Fe2 72.5(9) . . ?
C35 C36 Fe2 71.4(9) . . ?
C36 C37 C38 106.8(14) . . ?
C36 C37 Fe2 69.0(9) . . ?
C38 C37 Fe2 70.2(8) . . ?
C34 C38 C37 109.2(14) . . ?
C34 C38 Fe2 70.0(8) . . ?
C37 C38 Fe2 70.6(9) . . ?
C40 C39 C44 119.8(16) . . ?
C40 C39 P2 122.4(14) . . ?
C44 C39 P2 117.8(12) . . ?
C39 C40 C41 122.9(19) . . ?
C40 C41 C42 117.8(16) . . ?
C43 C42 C41 120.2(17) . . ?
C44 C43 C42 116.6(19) . . ?
C39 C44 C43 122.7(18) . . ?
C50 C45 C46 121.6(16) . . ?
C50 C45 P2 123.4(13) . . ?
C46 C45 P2 114.7(13) . . ?
C45 C46 C47 115.9(17) . . ?
C48 C47 C46 121.4(17) . . ?
C49 C48 C47 118.8(17) . . ?
C50 C49 C48 119.6(19) . . ?
C45 C50 C49 122.4(18) . . ?
C52 C51 C55 106.3(13) . . ?
C52 C51 C5 125.3(13) . . ?
C55 C51 C5 128.3(13) . . ?
C52 C51 Fe3 70.3(8) . . ?
C55 C51 Fe3 68.3(8) . . ?
C5 C51 Fe3 127.7(9) . . ?
C51 C52 C53 110.0(14) . . ?
C51 C52 Fe3 70.8(8) . . ?
C53 C52 Fe3 71.6(8) . . ?
C54 C53 C52 105.1(14) . . ?
C54 C53 Fe3 68.2(8) . . ?
C52 C53 Fe3 68.8(7) . . ?
C55 C54 C53 109.3(13) . . ?
C55 C54 Fe3 69.7(8) . . ?
C53 C54 Fe3 72.3(8) . . ?
C54 C55 C51 109.4(14) . . ?
C54 C55 Fe3 71.4(10) . . ?
C51 C55 Fe3 71.8(8) . . ?
C60 C56 C57 105.5(13) . . ?
C60 C56 P3 126.4(11) . . ?
C57 C56 P3 128.0(11) . . ?
C60 C56 Fe3 69.6(9) . . ?
C57 C56 Fe3 70.4(9) . . ?
P3 C56 Fe3 127.5(7) . . ?
C58 C57 C56 108.0(14) . . ?
C58 C57 Fe3 71.2(8) . . ?
C56 C57 Fe3 69.3(8) . . ?
C59 C58 C57 109.2(15) . . ?
C59 C58 Fe3 70.6(8) . . ?
C57 C58 Fe3 70.1(8) . . ?
C58 C59 C60 108.0(13) . . ?
C58 C59 Fe3 70.9(9) . . ?
C60 C59 Fe3 69.3(8) . . ?
C59 C60 C56 109.2(14) . . ?
C59 C60 Fe3 71.7(9) . . ?
C56 C60 Fe3 70.3(8) . . ?
C62 C61 C66 117.6(16) . . ?
C62 C61 P3 126.1(14) . . ?
C66 C61 P3 116.3(13) . . ?
C61 C62 C63 125(2) . . ?
C64 C63 C62 117(2) . . ?
C65 C64 C63 122(2) . . ?
C64 C65 C66 121(2) . . ?
C65 C66 C61 118(2) . . ?
C68 C67 C72 117.6(16) . . ?
C68 C67 P3 124.1(14) . . ?
C72 C67 P3 118.3(13) . . ?
C69 C68 C67 122.9(18) . . ?
C68 C69 C70 117.0(18) . . ?
C69 C70 C71 120.9(18) . . ?
C72 C71 C70 120.7(18) . . ?
C71 C72 C67 120.8(17) . . ?
C78 C73 C74 121.6(13) . . ?
C78 C73 C79 120.0(13) . . ?
C74 C73 C79 118.4(13) . . ?
C75 C74 C73 120.3(13) . . ?
C76 C75 C74 115.0(14) . . ?
C76 C75 C101 124.8(14) . . ?
C74 C75 C101 120.0(14) . . ?
C77 C76 C75 126.2(14) . . ?
C76 C77 C78 118.5(14) . . ?
C76 C77 C123 121.2(15) . . ?
C78 C77 C123 120.3(14) . . ?
C73 C78 C77 118.2(14) . . ?
C80 C79 C83 107.6(12) . . ?
C80 C79 C73 127.4(12) . . ?
C83 C79 C73 125.0(13) . . ?
C80 C79 Fe4 69.1(8) . . ?
C83 C79 Fe4 71.2(8) . . ?
C73 C79 Fe4 127.0(10) . . ?
C81 C80 C79 109.0(12) . . ?
C81 C80 Fe4 70.3(8) . . ?
C79 C80 Fe4 70.8(7) . . ?
C80 C81 C82 106.9(14) . . ?
C80 C81 Fe4 70.7(7) . . ?
C82 C81 Fe4 69.0(8) . . ?
C81 C82 C83 112.2(15) . . ?
C81 C82 Fe4 71.4(9) . . ?
C83 C82 Fe4 73.9(9) . . ?
C82 C83 C79 104.2(15) . . ?
C82 C83 Fe4 66.8(9) . . ?
C79 C83 Fe4 68.7(9) . . ?
C85 C84 C88 105.3(11) . . ?
C85 C84 P4 128.4(10) . . ?
C88 C84 P4 126.2(10) . . ?
C85 C84 Fe4 68.2(8) . . ?
C88 C84 Fe4 69.3(7) . . ?
P4 C84 Fe4 125.6(6) . . ?
C86 C85 C84 110.2(12) . . ?
C86 C85 Fe4 71.0(8) . . ?
C84 C85 Fe4 72.5(7) . . ?
C87 C86 C85 106.9(13) . . ?
C87 C86 Fe4 71.9(8) . . ?
C85 C86 Fe4 69.5(8) . . ?
C86 C87 C88 109.8(13) . . ?
C86 C87 Fe4 69.4(8) . . ?
C88 C87 Fe4 70.2(8) . . ?
C87 C88 C84 107.7(12) . . ?
C87 C88 Fe4 71.2(9) . . ?
C84 C88 Fe4 70.7(8) . . ?
C90 C89 C94 123.1(14) . . ?
C90 C89 P4 119.0(11) . . ?
C94 C89 P4 117.9(11) . . ?
C89 C90 C91 118.6(14) . . ?
C92 C91 C90 120.4(14) . . ?
C91 C92 C93 119.0(14) . . ?
C92 C93 C94 121.3(14) . . ?
C89 C94 C93 117.5(14) . . ?
C96 C95 C100 122.6(15) . . ?
C96 C95 P4 115.9(12) . . ?
C100 C95 P4 121.5(11) . . ?
C97 C96 C95 118.5(15) . . ?
C96 C97 C98 121.6(15) . . ?
C97 C98 C99 117.4(17) . . ?
C100 C99 C98 123.2(15) . . ?
C99 C100 C95 116.3(14) . . ?
C102 C101 C105 107.7(15) . . ?
C102 C101 C75 126.6(14) . . ?
C105 C101 C75 125.6(16) . . ?
C102 C101 Fe5 68.8(10) . . ?
C105 C101 Fe5 70.2(10) . . ?
C75 C101 Fe5 126.8(11) . . ?
C103 C102 C101 108.5(16) . . ?
C103 C102 Fe5 70.8(10) . . ?
C101 C102 Fe5 71.6(10) . . ?
C102 C103 C104 107.3(19) . . ?
C102 C103 Fe5 69.5(9) . . ?
C104 C103 Fe5 69.4(11) . . ?
C105 C104 C103 109.4(16) . . ?
C105 C104 Fe5 71.9(10) . . ?
C103 C104 Fe5 70.7(9) . . ?
C104 C105 C101 107.0(16) . . ?
C104 C105 Fe5 68.9(11) . . ?
C101 C105 Fe5 70.0(9) . . ?
C107 C106 C110 104.5(17) . . ?
C107 C106 P5 127.8(17) . . ?
C110 C106 P5 127.7(13) . . ?
C107 C106 Fe5 69.7(10) . . ?
C110 C106 Fe5 67.5(10) . . ?
P5 C106 Fe5 128.1(9) . . ?
C108 C107 C106 105(2) . . ?
C108 C107 Fe5 68.2(13) . . ?
C106 C107 Fe5 69.7(10) . . ?
C107 C108 C109 115(2) . . ?
C107 C108 Fe5 73.2(13) . . ?
C109 C108 Fe5 73.4(13) . . ?
C108 C109 C110 104(2) . . ?
C108 C109 Fe5 67.7(14) . . ?
C110 C109 Fe5 68.1(10) . . ?
C109 C110 C106 111.1(19) . . ?
C109 C110 Fe5 73.0(11) . . ?
C106 C110 Fe5 71.3(10) . . ?
C116 C111 C112 119.2(18) . . ?
C116 C111 P5 118.9(15) . . ?
C112 C111 P5 121.9(15) . . ?
C113 C112 C111 121.9(18) . . ?
C114 C113 C112 118.2(19) . . ?
C113 C114 C115 124(2) . . ?
C114 C115 C116 118(2) . . ?
C111 C116 C115 118.9(19) . . ?
C118 C117 C122 122.8(19) . . ?
C118 C117 P5 119.0(16) . . ?
C122 C117 P5 118.2(16) . . ?
C117 C118 C119 121(2) . . ?
C118 C119 C120 118(2) . . ?
C121 C120 C119 119(2) . . ?
C120 C121 C122 126(2) . . ?
C121 C122 C117 114(2) . . ?
C127 C123 C124 106.6(14) . . ?
C127 C123 C77 125.4(14) . . ?
C124 C123 C77 127.9(17) . . ?
C127 C123 Fe6 68.7(7) . . ?
C124 C123 Fe6 68.8(8) . . ?
C77 C123 Fe6 128.2(11) . . ?
C123 C124 C125 106.8(17) . . ?
C123 C124 Fe6 71.4(8) . . ?
C125 C124 Fe6 68.7(9) . . ?
C126 C125 C124 109.2(14) . . ?
C126 C125 Fe6 71.3(9) . . ?
C124 C125 Fe6 70.7(9) . . ?
C125 C126 C127 108.6(15) . . ?
C125 C126 Fe6 70.0(10) . . ?
C127 C126 Fe6 70.3(9) . . ?
C126 C127 C123 108.7(13) . . ?
C126 C127 Fe6 69.9(9) . . ?
C123 C127 Fe6 71.7(9) . . ?
C129 C128 C132 107.5(13) . . ?
C129 C128 P6 128.4(12) . . ?
C132 C128 P6 123.9(11) . . ?
C129 C128 Fe6 71.6(8) . . ?
C132 C128 Fe6 70.5(8) . . ?
P6 C128 Fe6 126.4(7) . . ?
C130 C129 C128 108.4(14) . . ?
C130 C129 Fe6 71.5(9) . . ?
C128 C129 Fe6 67.9(8) . . ?
C129 C130 C131 109.0(15) . . ?
C129 C130 Fe6 70.2(9) . . ?
C131 C130 Fe6 69.9(9) . . ?
C132 C131 C130 106.8(15) . . ?
C132 C131 Fe6 68.9(10) . . ?
C130 C131 Fe6 69.1(9) . . ?
C131 C132 C128 108.2(13) . . ?
C131 C132 Fe6 72.3(9) . . ?
C128 C132 Fe6 68.1(8) . . ?
C134 C133 C138 119.7(14) . . ?
C134 C133 P6 118.1(11) . . ?
C138 C133 P6 122.2(12) . . ?
C133 C134 C135 118.6(15) . . ?
C136 C135 C134 118.6(16) . . ?
C137 C136 C135 122.6(17) . . ?
C136 C137 C138 122.4(19) . . ?
C137 C138 C133 117.8(18) . . ?
C140 C139 C144 117.9(18) . . ?
C140 C139 P6 117.7(18) . . ?
C144 C139 P6 124.4(17) . . ?
C139 C140 C141 119(2) . . ?
C142 C141 C140 119(3) . . ?
C143 C142 C141 120(3) . . ?
C142 C143 C144 122(4) . . ?
C143 C144 C139 122(3) . . ?
O1 Al1 O4 109.0(6) . . ?
O1 Al1 O3 111.4(5) . . ?
O4 Al1 O3 105.9(5) . . ?
O1 Al1 O2 109.4(5) . . ?
O4 Al1 O2 111.8(6) . . ?
O3 Al1 O2 109.3(5) . . ?
C145 O1 Al1 148.5(9) . . ?
C149 O2 Al1 148.3(8) . . ?
C153 O3 Al1 148.9(8) . . ?
C157 O4 Al1 151.4(10) . . ?
O1 C145 C148 111.4(10) . . ?
O1 C145 C147 109.1(10) . . ?
C148 C145 C147 111.2(11) . . ?
O1 C145 C146 107.9(11) . . ?
C148 C145 C146 106.9(11) . . ?
C147 C145 C146 110.3(11) . . ?
F1 C146 F3 108.9(14) . . ?
F1 C146 F2 107.6(15) . . ?
F3 C146 F2 103.7(14) . . ?
F1 C146 C145 112.6(14) . . ?
F3 C146 C145 112.9(14) . . ?
F2 C146 C145 110.6(13) . . ?
F5 C147 F4 108.1(14) . . ?
F5 C147 F6 108.7(14) . . ?
F4 C147 F6 101.6(12) . . ?
F5 C147 C145 114.5(12) . . ?
F4 C147 C145 113.5(13) . . ?
F6 C147 C145 109.5(12) . . ?
F7 C148 F9 105.6(13) . . ?
F7 C148 F8 109.2(13) . . ?
F9 C148 F8 101.3(13) . . ?
F7 C148 C145 116.7(14) . . ?
F9 C148 C145 111.5(13) . . ?
F8 C148 C145 111.2(11) . . ?
O2 C149 C151 111.4(11) . . ?
O2 C149 C150 109.1(11) . . ?
C151 C149 C150 108.8(10) . . ?
O2 C149 C152 107.5(9) . . ?
C151 C149 C152 109.3(11) . . ?
C150 C149 C152 110.8(11) . . ?
F11 C150 F12 107.5(14) . . ?
F11 C150 F10 108.6(11) . . ?
F12 C150 F10 105.1(14) . . ?
F11 C150 C149 112.5(12) . . ?
F12 C150 C149 111.4(11) . . ?
F10 C150 C149 111.4(13) . . ?
F13 C151 F15 109.8(14) . . ?
F13 C151 F14 107.1(12) . . ?
F15 C151 F14 107.6(12) . . ?
F13 C151 C149 112.2(12) . . ?
F15 C151 C149 109.2(12) . . ?
F14 C151 C149 110.8(13) . . ?
F18 C152 F17 110.0(14) . . ?
F18 C152 F16 107.3(14) . . ?
F17 C152 F16 104.9(12) . . ?
F18 C152 C149 111.5(12) . . ?
F17 C152 C149 112.7(12) . . ?
F16 C152 C149 110.0(12) . . ?
O3 C153 C156 111.7(9) . . ?
O3 C153 C155 109.3(9) . . ?
C156 C153 C155 111.6(11) . . ?
O3 C153 C154 111.6(10) . . ?
C156 C153 C154 106.3(10) . . ?
C155 C153 C154 106.1(9) . . ?
F19 C154 F21 111.2(14) . . ?
F19 C154 F20 106.2(12) . . ?
F21 C154 F20 105.4(14) . . ?
F19 C154 C153 113.2(13) . . ?
F21 C154 C153 111.7(11) . . ?
F20 C154 C153 108.7(12) . . ?
F22 C155 F23 105.5(13) . . ?
F22 C155 F24 110.3(12) . . ?
F23 C155 F24 107.7(13) . . ?
F22 C155 C153 111.5(12) . . ?
F23 C155 C153 109.9(11) . . ?
F24 C155 C153 111.6(11) . . ?
F25 C156 F26 110.5(13) . . ?
F25 C156 F27 105.6(11) . . ?
F26 C156 F27 107.8(13) . . ?
F25 C156 C153 110.7(11) . . ?
F26 C156 C153 109.2(11) . . ?
F27 C156 C153 112.9(11) . . ?
O4 C157 C158 112.2(11) . . ?
O4 C157 C160 109.3(11) . . ?
C158 C157 C160 108.3(12) . . ?
O4 C157 C159 108.8(11) . . ?
C158 C157 C159 108.7(12) . . ?
C160 C157 C159 109.5(12) . . ?
F28 C158 F30 111.3(16) . . ?
F28 C158 F29 106.2(15) . . ?
F30 C158 F29 109.4(17) . . ?
F28 C158 C157 110.2(14) . . ?
F30 C158 C157 110.8(13) . . ?
F29 C158 C157 108.8(14) . . ?
F31 C159 F32 111.1(16) . . ?
F31 C159 F33 107.5(15) . . ?
F32 C159 F33 106.6(15) . . ?
F31 C159 C157 111.1(13) . . ?
F32 C159 C157 111.3(14) . . ?
F33 C159 C157 109.0(14) . . ?
F34 C160 F36 108.3(16) . . ?
F34 C160 F35 109.4(15) . . ?
F36 C160 F35 103.2(14) . . ?
F34 C160 C157 111.6(14) . . ?
F36 C160 C157 111.0(13) . . ?
F35 C160 C157 112.9(13) . . ?
O7 Al2 O5 110.1(6) . . ?
O7 Al2 O8 110.5(6) . . ?
O5 Al2 O8 109.9(6) . . ?
O7 Al2 O6 111.3(6) . . ?
O5 Al2 O6 106.8(6) . . ?
O8 Al2 O6 108.1(6) . . ?
C161 O5 Al2 157.8(12) . . ?
C165 O6 Al2 155.3(11) . . ?
C169 O7 Al2 154.8(10) . . ?
C173 O8 Al2 153.8(10) . . ?
O5 C161 C164 109.2(13) . . ?
O5 C161 C163 108.5(12) . . ?
C164 C161 C163 114.6(14) . . ?
O5 C161 C162 110.9(13) . . ?
C164 C161 C162 108.0(12) . . ?
C163 C161 C162 105.6(12) . . ?
F37 C162 F39 106.9(16) . . ?
F37 C162 F38 107.1(16) . . ?
F39 C162 F38 104.4(16) . . ?
F37 C162 C161 113.1(15) . . ?
F39 C162 C161 112.8(15) . . ?
F38 C162 C161 112.0(14) . . ?
F41 C163 F40 110.4(17) . . ?
F41 C163 F42 103.9(17) . . ?
F40 C163 F42 104.0(15) . . ?
F41 C163 C161 114.2(16) . . ?
F40 C163 C161 114.6(15) . . ?
F42 C163 C161 108.7(14) . . ?
F43 C164 F45 112.7(17) . . ?
F43 C164 F44 103.8(16) . . ?
F45 C164 F44 103.4(15) . . ?
F43 C164 C161 115.5(16) . . ?
F45 C164 C161 110.0(14) . . ?
F44 C164 C161 110.7(14) . . ?
O6 C165 C167 110.8(12) . . ?
O6 C165 C168 111.7(12) . . ?
C167 C165 C168 113.3(13) . . ?
O6 C165 C166 106.5(12) . . ?
C167 C165 C166 109.1(12) . . ?
C168 C165 C166 104.9(11) . . ?
F47 C166 F48 105.7(15) . . ?
F47 C166 F46 109.1(14) . . ?
F48 C166 F46 109.4(15) . . ?
F47 C166 C165 112.8(13) . . ?
F48 C166 C165 112.0(13) . . ?
F46 C166 C165 107.8(13) . . ?
F50 C167 F51 109.3(15) . . ?
F50 C167 F49 105.1(17) . . ?
F51 C167 F49 103.2(16) . . ?
F50 C167 C165 112.2(15) . . ?
F51 C167 C165 113.4(14) . . ?
F49 C167 C165 112.9(15) . . ?
F52 C168 F54 108.6(15) . . ?
F52 C168 F53 106.3(15) . . ?
F54 C168 F53 111.7(15) . . ?
F52 C168 C165 110.3(14) . . ?
F54 C168 C165 110.3(13) . . ?
F53 C168 C165 109.5(13) . . ?
O7 C169 C172 109.9(12) . . ?
O7 C169 C171 110.0(12) . . ?
C172 C169 C171 109.9(11) . . ?
O7 C169 C170 109.9(12) . . ?
C172 C169 C170 108.1(12) . . ?
C171 C169 C170 109.0(11) . . ?
F57 C170 F55 110.6(15) . . ?
F57 C170 F56 108.3(15) . . ?
F55 C170 F56 103.6(14) . . ?
F57 C170 C169 115.0(13) . . ?
F55 C170 C169 111.4(13) . . ?
F56 C170 C169 107.2(13) . . ?
F59 C171 F58 106.7(16) . . ?
F59 C171 F60 107.1(16) . . ?
F58 C171 F60 109.4(15) . . ?
F59 C171 C169 110.4(13) . . ?
F58 C171 C169 110.9(13) . . ?
F60 C171 C169 112.0(14) . . ?
F63 C172 F62 96.0(14) . . ?
F63 C172 F61 112.6(16) . . ?
F62 C172 F61 104.6(14) . . ?
F63 C172 C169 114.1(14) . . ?
F62 C172 C169 116.3(13) . . ?
F61 C172 C169 112.0(13) . . ?
O8 C173 C176 112.3(11) . . ?
O8 C173 C174 114.1(12) . . ?
C176 C173 C174 108.6(12) . . ?
O8 C173 C175 107.0(12) . . ?
C176 C173 C175 109.9(11) . . ?
C174 C173 C175 104.5(12) . . ?
F64 C174 F66 112.1(17) . . ?
F64 C174 F65 104.9(16) . . ?
F66 C174 F65 111.2(16) . . ?
F64 C174 C173 110.3(15) . . ?
F66 C174 C173 110.1(14) . . ?
F65 C174 C173 108.1(13) . . ?
F67 C175 F69 112.9(15) . . ?
F67 C175 F68 109.2(17) . . ?
F69 C175 F68 105.6(16) . . ?
F67 C175 C173 110.7(14) . . ?
F69 C175 C173 109.1(14) . . ?
F68 C175 C173 109.2(13) . . ?
F70 C176 F71 106.9(12) . . ?
F70 C176 F72 110.8(14) . . ?
F71 C176 F72 104.9(12) . . ?
F70 C176 C173 109.3(11) . . ?
F71 C176 C173 111.9(12) . . ?
F72 C176 C173 112.9(11) . . ?
O11 Al3 O12 108.0(6) . . ?
O11 Al3 O10 112.1(6) . . ?
O12 Al3 O10 108.9(5) . . ?
O11 Al3 O9 109.7(6) . . ?
O12 Al3 O9 109.4(6) . . ?
O10 Al3 O9 108.8(6) . . ?
C177 O9 Al3 156.3(10) . . ?
C181 O10 Al3 152.2(10) . . ?
C185 O11 Al3 158.1(11) . . ?
C189 O12 Al3 154.6(10) . . ?
O9 C177 C180 111.0(13) . . ?
O9 C177 C179 112.5(12) . . ?
C180 C177 C179 113.1(12) . . ?
O9 C177 C178 107.3(12) . . ?
C180 C177 C178 106.4(12) . . ?
C179 C177 C178 106.2(12) . . ?
F73 C178 F75 112.0(16) . . ?
F73 C178 F74 107.9(16) . . ?
F75 C178 F74 106.9(15) . . ?
F73 C178 C177 110.0(14) . . ?
F75 C178 C177 114.6(15) . . ?
F74 C178 C177 105.0(13) . . ?
F76 C179 F77 110.7(15) . . ?
F76 C179 F78 107.5(15) . . ?
F77 C179 F78 104.2(15) . . ?
F76 C179 C177 114.9(14) . . ?
F77 C179 C177 114.3(14) . . ?
F78 C179 C177 104.3(13) . . ?
F79 C180 F80 106.1(16) . . ?
F79 C180 F81 111.5(16) . . ?
F80 C180 F81 101.7(15) . . ?
F79 C180 C177 113.7(15) . . ?
F80 C180 C177 114.1(14) . . ?
F81 C180 C177 109.2(14) . . ?
O10 C181 C183 108.4(11) . . ?
O10 C181 C182 109.2(12) . . ?
C183 C181 C182 109.4(12) . . ?
O10 C181 C184 109.7(11) . . ?
C183 C181 C184 111.3(12) . . ?
C182 C181 C184 108.8(11) . . ?
F83 C182 F84 106.1(16) . . ?
F83 C182 F82 115.0(15) . . ?
F84 C182 F82 105.0(14) . . ?
F83 C182 C181 110.1(14) . . ?
F84 C182 C181 111.7(14) . . ?
F82 C182 C181 108.7(14) . . ?
F85 C183 F87 112.8(16) . . ?
F85 C183 F86 114.5(16) . . ?
F87 C183 F86 99.9(14) . . ?
F85 C183 C181 109.2(14) . . ?
F87 C183 C181 112.3(14) . . ?
F86 C183 C181 107.8(14) . . ?
F90 C184 F88 105.9(13) . . ?
F90 C184 F89 110.8(14) . . ?
F88 C184 F89 107.0(13) . . ?
F90 C184 C181 112.8(13) . . ?
F88 C184 C181 110.4(12) . . ?
F89 C184 C181 109.7(12) . . ?
O11 C185 C188 111.8(12) . . ?
O11 C185 C187 111.3(11) . . ?
C188 C185 C187 110.4(12) . . ?
O11 C185 C186 108.4(11) . . ?
C188 C185 C186 107.3(11) . . ?
C187 C185 C186 107.5(12) . . ?
F91 C186 F93 111.1(16) . . ?
F91 C186 F92 106.1(14) . . ?
F93 C186 F92 102.7(14) . . ?
F91 C186 C185 115.1(14) . . ?
F93 C186 C185 111.3(13) . . ?
F92 C186 C185 109.6(13) . . ?
F95 C187 F96 110.9(16) . . ?
F95 C187 F94 104.8(15) . . ?
F96 C187 F94 106.6(16) . . ?
F95 C187 C185 111.0(14) . . ?
F96 C187 C185 113.1(14) . . ?
F94 C187 C185 110.0(13) . . ?
F99 C188 F97 108.8(14) . . ?
F99 C188 F98 105.3(13) . . ?
F97 C188 F98 112.2(15) . . ?
F99 C188 C185 111.7(13) . . ?
F97 C188 C185 108.2(12) . . ?
F98 C188 C185 110.6(13) . . ?
O12 C189 C190 114.7(12) . . ?
O12 C189 C192 109.3(11) . . ?
C190 C189 C192 108.7(11) . . ?
O12 C189 C191 104.6(12) . . ?
C190 C189 C191 106.5(11) . . ?
C192 C189 C191 113.0(13) . . ?
F100 C190 F102 109.6(13) . . ?
F100 C190 F101 109.3(13) . . ?
F102 C190 F101 106.9(15) . . ?
F100 C190 C189 112.8(13) . . ?
F102 C190 C189 110.5(13) . . ?
F101 C190 C189 107.7(12) . . ?
F105 C191 F103 109.8(17) . . ?
F105 C191 F104 106.8(17) . . ?
F103 C191 F104 116.1(19) . . ?
F105 C191 C189 110.0(16) . . ?
F103 C191 C189 105.6(14) . . ?
F104 C191 C189 108.5(14) . . ?
F108 C192 F106 113.3(17) . . ?
F108 C192 F107 111.8(15) . . ?
F106 C192 F107 104.9(15) . . ?
F108 C192 C189 109.9(13) . . ?
F106 C192 C189 107.2(13) . . ?
F107 C192 C189 109.4(14) . . ?
O14 Al4 O15 111.1(6) . . ?
O14 Al4 O16 111.3(6) . . ?
O15 Al4 O16 109.3(5) . . ?
O14 Al4 O13 107.1(7) . . ?
O15 Al4 O13 108.7(5) . . ?
O16 Al4 O13 109.3(6) . . ?
C193 O13 Al4 162.3(11) . . ?
C197 O14 Al4 159.1(9) . . ?
C201 O15 Al4 153.1(10) . . ?
C205 O16 Al4 149.5(10) . . ?
O13 C193 C196 110.7(13) . . ?
O13 C193 C195 108.7(11) . . ?
C196 C193 C195 108.7(13) . . ?
O13 C193 C194 117.0(14) . . ?
C196 C193 C194 102.4(11) . . ?
C195 C193 C194 109.2(12) . . ?
F109 C194 F111 118.6(17) . . ?
F109 C194 F110 114.3(18) . . ?
F111 C194 F110 96.8(16) . . ?
F109 C194 C193 106.1(14) . . ?
F111 C194 C193 112.1(15) . . ?
F110 C194 C193 108.6(15) . . ?
F112 C195 F113 114.4(17) . . ?
F112 C195 F114 107.3(15) . . ?
F113 C195 F114 100.1(14) . . ?
F112 C195 C193 114.5(14) . . ?
F113 C195 C193 114.0(13) . . ?
F114 C195 C193 104.8(13) . . ?
F115 C196 F117 108.6(14) . . ?
F115 C196 F116 106.9(15) . . ?
F117 C196 F116 107.5(17) . . ?
F115 C196 C193 114.3(15) . . ?
F117 C196 C193 111.3(14) . . ?
F116 C196 C193 107.9(13) . . ?
O14 C197 C199 109.3(11) . . ?
O14 C197 C198 103.7(10) . . ?
C199 C197 C198 111.3(11) . . ?
O14 C197 C200 93.8(11) . . ?
C199 C197 C200 118.7(12) . . ?
C198 C197 C200 117.1(11) . . ?
F120 C198 F119 106.2(13) . . ?
F120 C198 F118 106.4(15) . . ?
F119 C198 F118 106.5(12) . . ?
F120 C198 C197 112.1(11) . . ?
F119 C198 C197 114.8(12) . . ?
F118 C198 C197 110.4(12) . . ?
F121 C199 F122 106.8(15) . . ?
F121 C199 F123 107.6(13) . . ?
F122 C199 F123 104.7(11) . . ?
F121 C199 C197 112.3(12) . . ?
F122 C199 C197 111.0(13) . . ?
F123 C199 C197 113.9(12) . . ?
F124 C200 F126 108.6(13) . . ?
F124 C200 F125 108.0(13) . . ?
F126 C200 F125 105.9(12) . . ?
F124 C200 C197 109.0(15) . . ?
F126 C200 C197 110.3(13) . . ?
F125 C200 C197 114.9(14) . . ?
O15 C201 C204 112.9(11) . . ?
O15 C201 C203 105.5(11) . . ?
C204 C201 C203 105.6(11) . . ?
O15 C201 C202 115.2(11) . . ?
C204 C201 C202 113.9(11) . . ?
C203 C201 C202 102.4(11) . . ?
F129 C202 F127 110.5(15) . . ?
F129 C202 F128 105.3(14) . . ?
F127 C202 F128 113.2(16) . . ?
F129 C202 C201 112.6(13) . . ?
F127 C202 C201 110.0(14) . . ?
F128 C202 C201 104.9(13) . . ?
F130 C203 F131 94.7(14) . . ?
F130 C203 F132 132.9(19) . . ?
F131 C203 F132 113.1(16) . . ?
F130 C203 C201 108.0(14) . . ?
F131 C203 C201 104.9(14) . . ?
F132 C203 C201 100.8(12) . . ?
F135 C204 F134 108.8(11) . . ?
F135 C204 F133 107.8(12) . . ?
F134 C204 F133 108.0(12) . . ?
F135 C204 C201 113.0(12) . . ?
F134 C204 C201 117.6(13) . . ?
F133 C204 C201 100.8(12) . . ?
O16 C205 C208 117.8(13) . . ?
O16 C205 C206 108.7(12) . . ?
C208 C205 C206 96.1(12) . . ?
O16 C205 C207 109.0(12) . . ?
C208 C205 C207 124.5(13) . . ?
C206 C205 C207 95.6(12) . . ?
F136 C206 F138 120.4(18) . . ?
F136 C206 F137 115.0(16) . . ?
F138 C206 F137 107.2(16) . . ?
F136 C206 C205 102.1(14) . . ?
F138 C206 C205 107.1(15) . . ?
F137 C206 C205 103.3(13) . . ?
F141 C207 F139 102.8(17) . . ?
F141 C207 F140 105.2(19) . . ?
F139 C207 F140 104.8(19) . . ?
F141 C207 C205 113.5(17) . . ?
F139 C207 C205 120.2(18) . . ?
F140 C207 C205 109.1(15) . . ?
F143 C208 F142 108.3(15) . . ?
F143 C208 F144 106.5(14) . . ?
F142 C208 F144 102.7(13) . . ?
F143 C208 C205 104.8(18) . . ?
F142 C208 C205 116.4(18) . . ?
F144 C208 C205 117.5(17) . . ?
F925 C900 F926 108.2(15) . . ?
F925 C900 F924 108.7(15) . . ?
F926 C900 F924 108.0(15) . . ?
F934 C904 F933 110.4(19) . . ?
F934 C904 F935 110.6(19) . . ?
F933 C904 F935 107.0(18) . . ?
F944 C908 F942 123(4) . . ?
F944 C908 F943 117(3) . . ?
F942 C908 F943 101(2) . . ?
C210 C209 Cl7 114.7(12) . . ?
C209 C210 Cl8 112.9(13) . . ?
C212 C211 Cl9 112.4(11) . . ?
C211 C212 Cl10 112.8(11) . . ?
C214 C213 Cl11 132(2) . . ?
C213 C214 Cl12 112.2(19) . . ?
C215 C215 Cl13 106.4(11) 2_756 . ?

_refine_diff_density_max         2.555
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.180



