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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[(nBu)4N][B(C6F5)4]
_database_code_depnum_ccdc_archive 'CCDC 2045745'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C16 H36 N'
_chemical_formula_sum            'C40 H36 B F20 N'
_chemical_formula_weight         921.51

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   23.9161(5)
_cell_length_b                   12.8024(3)
_cell_length_c                   17.3043(4)
_cell_angle_alpha                90
_cell_angle_beta                 130.542(2)
_cell_angle_gamma                90
_cell_volume                     4026.33(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18606
_cell_measurement_theta_min      2.0700
_cell_measurement_theta_max      27.6860

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.523
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.967
_oxdiff_exptl_absorpt_empirical_full_max 1.037
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            35854
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         27.500
_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 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9127
_reflns_number_gt                8759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.991

_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0343P)²+1.2191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9127
_refine_ls_number_parameters     563
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56307(8) 0.10354(12) 0.76447(11) 0.0172(3) Uani 1 1 d . . . . .
B1 B 0.50379(10) 0.32387(16) 0.37263(15) 0.0178(4) Uani 1 1 d . . . . .
F1 F 0.52330(6) 0.10738(9) 0.46761(8) 0.0261(2) Uani 1 1 d . . . . .
F2 F 0.64314(8) -0.00799(10) 0.56854(10) 0.0370(3) Uani 1 1 d . . . . .
F3 F 0.76593(7) 0.06093(13) 0.60475(10) 0.0460(4) Uani 1 1 d . . . . .
F4 F 0.76384(6) 0.25029(12) 0.53031(10) 0.0391(3) Uani 1 1 d . . . . .
F5 F 0.64224(6) 0.36655(10) 0.42309(9) 0.0308(3) Uani 1 1 d . . . . .
F6 F 0.54251(6) 0.22477(9) 0.25150(8) 0.0248(2) Uani 1 1 d . . . . .
F7 F 0.48078(7) 0.26987(10) 0.06317(9) 0.0302(3) Uani 1 1 d . . . . .
F8 F 0.38315(7) 0.43032(11) -0.03689(9) 0.0372(3) Uani 1 1 d . . . . .
F9 F 0.35117(7) 0.54844(10) 0.06147(10) 0.0368(3) Uani 1 1 d . . . . .
F10 F 0.40928(6) 0.49921(9) 0.25079(9) 0.0276(2) Uani 1 1 d . . . . .
F11 F 0.44203(6) 0.12898(9) 0.26032(8) 0.0245(2) Uani 1 1 d . . . . .
F12 F 0.31428(7) 0.04096(10) 0.18151(10) 0.0362(3) Uani 1 1 d . . . . .
F13 F 0.22218(7) 0.13357(11) 0.20357(10) 0.0381(3) Uani 1 1 d . . . . .
F14 F 0.26291(7) 0.31699(11) 0.30665(11) 0.0378(3) Uani 1 1 d . . . . .
F15 F 0.39024(7) 0.40461(9) 0.38760(10) 0.0327(3) Uani 1 1 d . . . . .
F16 F 0.52246(6) 0.30605(9) 0.55416(9) 0.0264(2) Uani 1 1 d . . . . .
F17 F 0.57957(7) 0.44459(10) 0.70301(9) 0.0314(3) Uani 1 1 d . . . . .
F18 F 0.62929(7) 0.63264(10) 0.69514(9) 0.0332(3) Uani 1 1 d . . . . .
F19 F 0.61581(7) 0.68019(9) 0.52969(10) 0.0338(3) Uani 1 1 d . . . . .
F20 F 0.55727(6) 0.54558(9) 0.37928(8) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.60980(10) 0.00546(14) 0.80275(14) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.579259 -0.054141 0.792614 0.024 Uiso 1 1 calc R U . . .
H1B H 0.650639 0.013011 0.876887 0.024 Uiso 1 1 calc R U . . .
C2 C 0.64261(10) -0.02195(15) 0.75404(15) 0.0224(4) Uani 1 1 d . . . . .
H2A H 0.669345 0.039031 0.756867 0.027 Uiso 1 1 calc R U . . .
H2B H 0.602918 -0.040896 0.681787 0.027 Uiso 1 1 calc R U . . .
C3 C 0.69549(11) -0.11399(17) 0.81136(16) 0.0269(4) Uani 1 1 d . . . . .
H3A H 0.736529 -0.092643 0.882377 0.032 Uiso 1 1 calc R U . . .
H3B H 0.669195 -0.172311 0.813199 0.032 Uiso 1 1 calc R U . . .
C4 C 0.72671(12) -0.15191(17) 0.76290(18) 0.0313(4) Uani 1 1 d . . . . .
H4A H 0.686261 -0.170784 0.691807 0.047 Uiso 1 1 calc R U . . .
H4B H 0.757864 -0.213198 0.799865 0.047 Uiso 1 1 calc R U . . .
H4C H 0.756118 -0.096209 0.765769 0.047 Uiso 1 1 calc R U . . .
C5 C 0.60927(9) 0.20113(14) 0.79189(13) 0.0188(3) Uani 1 1 d . . . . .
H5A H 0.626304 0.200358 0.752847 0.023 Uiso 1 1 calc R U . . .
H5B H 0.577343 0.263146 0.769761 0.023 Uiso 1 1 calc R U . . .
C6 C 0.67601(10) 0.21349(16) 0.90405(14) 0.0242(4) Uani 1 1 d . . . . .
H6A H 0.713000 0.159449 0.924427 0.029 Uiso 1 1 calc R U . . .
H6B H 0.661129 0.203687 0.945235 0.029 Uiso 1 1 calc R U . . .
C7 C 0.70993(11) 0.32218(16) 0.92427(15) 0.0257(4) Uani 1 1 d . . . . .
H7A H 0.723303 0.332784 0.881384 0.031 Uiso 1 1 calc R U . . .
H7B H 0.673384 0.376120 0.905838 0.031 Uiso 1 1 calc R U . . .
C8 C 0.77816(14) 0.3339(2) 1.03579(18) 0.0437(6) Uani 1 1 d . . . . .
H8A H 0.797911 0.404688 1.047968 0.066 Uiso 1 1 calc R U . . .
H8B H 0.815385 0.283028 1.052963 0.066 Uiso 1 1 calc R U . . .
H8C H 0.765129 0.321379 1.078254 0.066 Uiso 1 1 calc R U . . .
C9 C 0.53001(10) 0.10494(15) 0.81550(14) 0.0204(3) Uani 1 1 d . . . . .
H9A H 0.500564 0.040520 0.795741 0.025 Uiso 1 1 calc R U . . .
H9B H 0.570811 0.102186 0.890000 0.025 Uiso 1 1 calc R U . . .
C10 C 0.48182(11) 0.19722(16) 0.79210(15) 0.0234(4) Uani 1 1 d . . . . .
H10A H 0.442249 0.204652 0.717617 0.028 Uiso 1 1 calc R U . . .
H10B H 0.511434 0.262121 0.818741 0.028 Uiso 1 1 calc R U . . .
C11 C 0.44827(12) 0.17926(17) 0.84215(17) 0.0295(4) Uani 1 1 d . . . . .
H11A H 0.418680 0.114346 0.814780 0.035 Uiso 1 1 calc R U . . .
H11B H 0.488319 0.169957 0.916295 0.035 Uiso 1 1 calc R U . . .
C12 C 0.39980(13) 0.2697(2) 0.82351(18) 0.0354(5) Uani 1 1 d . . . . .
H12A H 0.360799 0.280319 0.750158 0.053 Uiso 1 1 calc R U . . .
H12B H 0.429592 0.333288 0.854348 0.053 Uiso 1 1 calc R U . . .
H12C H 0.377697 0.253986 0.853986 0.053 Uiso 1 1 calc R U . . .
C13 C 0.50348(10) 0.10311(15) 0.64923(13) 0.0200(3) Uani 1 1 d . . . . .
H13A H 0.475729 0.169464 0.627989 0.024 Uiso 1 1 calc R U . . .
H13B H 0.527586 0.101664 0.619595 0.024 Uiso 1 1 calc R U . . .
C14 C 0.44893(10) 0.01323(15) 0.60414(14) 0.0242(4) Uani 1 1 d . . . . .
H14A H 0.422509 0.015077 0.630413 0.029 Uiso 1 1 calc R U . . .
H14B H 0.475553 -0.054063 0.624497 0.029 Uiso 1 1 calc R U . . .
C15 C 0.39372(12) 0.0220(2) 0.48805(15) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.369423 0.091113 0.468576 0.041 Uiso 1 1 calc R U . . .
H15B H 0.420485 0.017539 0.462377 0.041 Uiso 1 1 calc R U . . .
C16 C 0.33529(13) -0.0630(2) 0.43806(19) 0.0442(6) Uani 1 1 d . . . . .
H16A H 0.301588 -0.054298 0.364046 0.066 Uiso 1 1 calc R U . . .
H16B H 0.307671 -0.057768 0.461736 0.066 Uiso 1 1 calc R U . . .
H16C H 0.358959 -0.131631 0.456189 0.066 Uiso 1 1 calc R U . . .
C17 C 0.57490(9) 0.24327(15) 0.43661(13) 0.0201(3) Uani 1 1 d . . . . .
C18 C 0.58061(10) 0.14794(15) 0.47883(13) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.64327(11) 0.08648(17) 0.53402(14) 0.0269(4) Uani 1 1 d . . . . .
C20 C 0.70537(11) 0.12039(19) 0.55217(15) 0.0318(5) Uani 1 1 d . . . . .
C21 C 0.70370(10) 0.21597(19) 0.51388(15) 0.0295(4) Uani 1 1 d . . . . .
C22 C 0.64010(10) 0.27425(16) 0.45871(14) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.48000(9) 0.36057(14) 0.26328(13) 0.0194(3) Uani 1 1 d . . . . .
C24 C 0.49540(10) 0.30645(14) 0.20957(14) 0.0205(3) Uani 1 1 d . . . . .
C25 C 0.46381(10) 0.32840(16) 0.11011(14) 0.0240(4) Uani 1 1 d . . . . .
C26 C 0.41470(11) 0.40965(17) 0.05937(14) 0.0268(4) Uani 1 1 d . . . . .
C27 C 0.39849(10) 0.46810(16) 0.10950(15) 0.0268(4) Uani 1 1 d . . . . .
C28 C 0.43009(10) 0.44196(15) 0.20782(14) 0.0227(4) Uani 1 1 d . . . . .
C29 C 0.42578(9) 0.26971(14) 0.33287(13) 0.0186(3) Uani 1 1 d . . . . .
C30 C 0.40010(10) 0.17786(15) 0.27645(13) 0.0203(3) Uani 1 1 d . . . . .
C31 C 0.33402(11) 0.13037(15) 0.23426(14) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.28746(10) 0.17690(16) 0.24493(15) 0.0262(4) Uani 1 1 d . . . . .
C33 C 0.30853(10) 0.26916(17) 0.29709(15) 0.0255(4) Uani 1 1 d . . . . .
C34 C 0.37602(10) 0.31352(15) 0.33960(15) 0.0227(4) Uani 1 1 d . . . . .
C35 C 0.53364(9) 0.41857(14) 0.45595(14) 0.0192(3) Uani 1 1 d . . . . .
C36 C 0.54335(10) 0.39959(15) 0.54322(14) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.57347(10) 0.46907(16) 0.62230(14) 0.0234(4) Uani 1 1 d . . . . .
C38 C 0.59846(10) 0.56448(16) 0.61831(14) 0.0248(4) Uani 1 1 d . . . . .
C39 C 0.59179(10) 0.58754(15) 0.53521(15) 0.0243(4) Uani 1 1 d . . . . .
C40 C 0.56034(10) 0.51538(15) 0.45683(14) 0.0214(4) 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
N1 C1 1.517(2) . ?
N1 C9 1.521(2) . ?
N1 C13 1.521(2) . ?
N1 C5 1.525(2) . ?
B1 C35 1.649(3) . ?
B1 C23 1.651(3) . ?
B1 C17 1.654(3) . ?
B1 C29 1.663(3) . ?
F1 C18 1.356(2) . ?
F2 C19 1.350(3) . ?
F3 C20 1.339(2) . ?
F4 C21 1.346(2) . ?
F5 C22 1.349(2) . ?
F6 C24 1.352(2) . ?
F7 C25 1.347(2) . ?
F8 C26 1.334(2) . ?
F9 C27 1.344(2) . ?
F10 C28 1.349(2) . ?
F11 C30 1.356(2) . ?
F12 C31 1.344(2) . ?
F13 C32 1.343(2) . ?
F14 C33 1.352(2) . ?
F15 C34 1.341(2) . ?
F16 C36 1.357(2) . ?
F17 C37 1.343(2) . ?
F18 C38 1.341(2) . ?
F19 C39 1.348(2) . ?
F20 C40 1.352(2) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.521(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.510(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.383(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.373(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.376(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.394(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.376(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.381(3) . ?
C29 C34 1.387(2) . ?
C29 C30 1.391(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.368(3) . ?
C33 C34 1.388(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.392(3) . ?
C36 C37 1.379(3) . ?
C37 C38 1.381(3) . ?
C38 C39 1.372(3) . ?
C39 C40 1.390(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
C1 N1 C9 105.65(13) . . ?
C1 N1 C13 111.46(14) . . ?
C9 N1 C13 111.32(13) . . ?
C1 N1 C5 111.28(13) . . ?
C9 N1 C5 110.78(13) . . ?
C13 N1 C5 106.43(13) . . ?
C35 B1 C23 115.06(15) . . ?
C35 B1 C17 101.60(14) . . ?
C23 B1 C17 112.52(14) . . ?
C35 B1 C29 113.57(14) . . ?
C23 B1 C29 100.74(13) . . ?
C17 B1 C29 113.94(15) . . ?
N1 C1 C2 116.64(14) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 109.00(16) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 112.57(17) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 115.43(14) . . ?
C6 C5 H5A 108.4 . . ?
N1 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 110.28(16) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.55(18) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 116.60(15) . . ?
C10 C9 H9A 108.1 . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
N1 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 108.65(16) . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 111.93(18) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.84(15) . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 109.79(16) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 112.6(2) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 113.32(16) . . ?
C18 C17 B1 127.56(16) . . ?
C22 C17 B1 118.97(17) . . ?
F1 C18 C17 121.25(16) . . ?
F1 C18 C19 114.90(17) . . ?
C17 C18 C19 123.84(18) . . ?
F2 C19 C20 119.68(18) . . ?
F2 C19 C18 120.12(19) . . ?
C20 C19 C18 120.2(2) . . ?
F3 C20 C19 120.5(2) . . ?
F3 C20 C21 120.8(2) . . ?
C19 C20 C21 118.75(18) . . ?
F4 C21 C22 121.1(2) . . ?
F4 C21 C20 119.66(18) . . ?
C22 C21 C20 119.21(19) . . ?
F5 C22 C21 116.03(17) . . ?
F5 C22 C17 119.32(17) . . ?
C21 C22 C17 124.64(19) . . ?
C24 C23 C28 113.18(17) . . ?
C24 C23 B1 125.59(16) . . ?
C28 C23 B1 120.32(16) . . ?
F6 C24 C25 114.49(16) . . ?
F6 C24 C23 121.23(16) . . ?
C25 C24 C23 124.26(18) . . ?
F7 C25 C26 120.18(17) . . ?
F7 C25 C24 120.09(18) . . ?
C26 C25 C24 119.72(18) . . ?
F8 C26 C25 120.15(19) . . ?
F8 C26 C27 121.06(19) . . ?
C25 C26 C27 118.79(17) . . ?
F9 C27 C26 119.63(18) . . ?
F9 C27 C28 120.93(19) . . ?
C26 C27 C28 119.43(18) . . ?
F10 C28 C27 116.43(17) . . ?
F10 C28 C23 118.98(17) . . ?
C27 C28 C23 124.58(18) . . ?
C34 C29 C30 112.91(16) . . ?
C34 C29 B1 126.13(16) . . ?
C30 C29 B1 120.51(15) . . ?
F11 C30 C31 115.72(16) . . ?
F11 C30 C29 119.11(15) . . ?
C31 C30 C29 125.17(17) . . ?
F12 C31 C32 120.11(17) . . ?
F12 C31 C30 120.74(18) . . ?
C32 C31 C30 119.13(18) . . ?
F13 C32 C33 120.66(18) . . ?
F13 C32 C31 120.73(19) . . ?
C33 C32 C31 118.60(17) . . ?
F14 C33 C32 119.43(17) . . ?
F14 C33 C34 120.20(18) . . ?
C32 C33 C34 120.37(18) . . ?
F15 C34 C29 121.17(16) . . ?
F15 C34 C33 115.05(16) . . ?
C29 C34 C33 123.77(18) . . ?
C40 C35 C36 113.10(17) . . ?
C40 C35 B1 126.86(16) . . ?
C36 C35 B1 119.48(16) . . ?
F16 C36 C37 115.66(16) . . ?
F16 C36 C35 119.23(16) . . ?
C37 C36 C35 125.12(18) . . ?
F17 C37 C36 120.99(18) . . ?
F17 C37 C38 120.01(17) . . ?
C36 C37 C38 119.00(18) . . ?
F18 C38 C39 120.90(18) . . ?
F18 C38 C37 120.19(18) . . ?
C39 C38 C37 118.91(18) . . ?
F19 C39 C38 119.93(18) . . ?
F19 C39 C40 120.05(18) . . ?
C38 C39 C40 120.02(18) . . ?
F20 C40 C35 121.07(16) . . ?
F20 C40 C39 115.11(16) . . ?
C35 C40 C39 123.82(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 173.19(15) . . . . ?
C13 N1 C1 C2 52.1(2) . . . . ?
C5 N1 C1 C2 -66.51(19) . . . . ?
N1 C1 C2 C3 172.70(15) . . . . ?
C1 C2 C3 C4 175.80(17) . . . . ?
C1 N1 C5 C6 -54.29(19) . . . . ?
C9 N1 C5 C6 62.93(19) . . . . ?
C13 N1 C5 C6 -175.91(15) . . . . ?
N1 C5 C6 C7 -170.39(15) . . . . ?
C5 C6 C7 C8 -178.23(18) . . . . ?
C1 N1 C9 C10 178.56(15) . . . . ?
C13 N1 C9 C10 -60.3(2) . . . . ?
C5 N1 C9 C10 57.93(19) . . . . ?
N1 C9 C10 C11 174.75(15) . . . . ?
C9 C10 C11 C12 179.11(17) . . . . ?
C1 N1 C13 C14 59.99(19) . . . . ?
C9 N1 C13 C14 -57.7(2) . . . . ?
C5 N1 C13 C14 -178.50(15) . . . . ?
N1 C13 C14 C15 -178.71(16) . . . . ?
C13 C14 C15 C16 -177.43(19) . . . . ?
C35 B1 C17 C18 107.0(2) . . . . ?
C23 B1 C17 C18 -129.46(18) . . . . ?
C29 B1 C17 C18 -15.6(3) . . . . ?
C35 B1 C17 C22 -68.30(19) . . . . ?
C23 B1 C17 C22 55.3(2) . . . . ?
C29 B1 C17 C22 169.17(15) . . . . ?
C22 C17 C18 F1 178.05(16) . . . . ?
B1 C17 C18 F1 2.6(3) . . . . ?
C22 C17 C18 C19 -2.6(3) . . . . ?
B1 C17 C18 C19 -178.03(17) . . . . ?
F1 C18 C19 F2 2.6(3) . . . . ?
C17 C18 C19 F2 -176.80(17) . . . . ?
F1 C18 C19 C20 -178.68(17) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
F2 C19 C20 F3 -0.7(3) . . . . ?
C18 C19 C20 F3 -179.43(17) . . . . ?
F2 C19 C20 C21 178.28(17) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
F3 C20 C21 F4 -0.6(3) . . . . ?
C19 C20 C21 F4 -179.60(17) . . . . ?
F3 C20 C21 C22 178.91(18) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
F4 C21 C22 F5 -0.1(3) . . . . ?
C20 C21 C22 F5 -179.62(17) . . . . ?
F4 C21 C22 C17 178.70(17) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C18 C17 C22 F5 -179.18(16) . . . . ?
B1 C17 C22 F5 -3.3(2) . . . . ?
C18 C17 C22 C21 2.0(3) . . . . ?
B1 C17 C22 C21 177.92(17) . . . . ?
C35 B1 C23 C24 138.73(17) . . . . ?
C17 B1 C23 C24 23.0(2) . . . . ?
C29 B1 C23 C24 -98.71(19) . . . . ?
C35 B1 C23 C28 -53.0(2) . . . . ?
C17 B1 C23 C28 -168.68(16) . . . . ?
C29 B1 C23 C28 69.60(19) . . . . ?
C28 C23 C24 F6 -179.77(15) . . . . ?
B1 C23 C24 F6 -10.7(3) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
B1 C23 C24 C25 167.76(17) . . . . ?
F6 C24 C25 F7 0.2(2) . . . . ?
C23 C24 C25 F7 -178.35(16) . . . . ?
F6 C24 C25 C26 179.75(16) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
F7 C25 C26 F8 0.6(3) . . . . ?
C24 C25 C26 F8 -178.95(17) . . . . ?
F7 C25 C26 C27 -179.99(17) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
F8 C26 C27 F9 -1.2(3) . . . . ?
C25 C26 C27 F9 179.36(17) . . . . ?
F8 C26 C27 C28 177.57(17) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
F9 C27 C28 F10 1.8(3) . . . . ?
C26 C27 C28 F10 -176.99(17) . . . . ?
F9 C27 C28 C23 -179.46(17) . . . . ?
C26 C27 C28 C23 1.8(3) . . . . ?
C24 C23 C28 F10 178.53(15) . . . . ?
B1 C23 C28 F10 8.9(2) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
B1 C23 C28 C27 -169.88(17) . . . . ?
C35 B1 C29 C34 19.3(2) . . . . ?
C23 B1 C29 C34 -104.3(2) . . . . ?
C17 B1 C29 C34 134.99(18) . . . . ?
C35 B1 C29 C30 -168.96(16) . . . . ?
C23 B1 C29 C30 67.46(19) . . . . ?
C17 B1 C29 C30 -53.3(2) . . . . ?
C34 C29 C30 F11 177.38(16) . . . . ?
B1 C29 C30 F11 4.6(2) . . . . ?
C34 C29 C30 C31 -2.7(3) . . . . ?
B1 C29 C30 C31 -175.51(17) . . . . ?
F11 C30 C31 F12 0.4(3) . . . . ?
C29 C30 C31 F12 -179.46(17) . . . . ?
F11 C30 C31 C32 -178.20(16) . . . . ?
C29 C30 C31 C32 1.9(3) . . . . ?
F12 C31 C32 F13 0.4(3) . . . . ?
C30 C31 C32 F13 179.05(17) . . . . ?
F12 C31 C32 C33 -178.48(18) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
F13 C32 C33 F14 -0.2(3) . . . . ?
C31 C32 C33 F14 178.74(18) . . . . ?
F13 C32 C33 C34 -179.98(18) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C30 C29 C34 F15 -177.23(17) . . . . ?
B1 C29 C34 F15 -4.9(3) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
B1 C29 C34 C33 174.00(18) . . . . ?
F14 C33 C34 F15 -0.7(3) . . . . ?
C32 C33 C34 F15 179.09(18) . . . . ?
F14 C33 C34 C29 -179.74(18) . . . . ?
C32 C33 C34 C29 0.1(3) . . . . ?
C23 B1 C35 C40 -19.8(2) . . . . ?
C17 B1 C35 C40 102.0(2) . . . . ?
C29 B1 C35 C40 -135.20(18) . . . . ?
C23 B1 C35 C36 169.31(15) . . . . ?
C17 B1 C35 C36 -68.85(19) . . . . ?
C29 B1 C35 C36 53.9(2) . . . . ?
C40 C35 C36 F16 -177.30(15) . . . . ?
B1 C35 C36 F16 -5.2(2) . . . . ?
C40 C35 C36 C37 2.4(3) . . . . ?
B1 C35 C36 C37 174.44(16) . . . . ?
F16 C36 C37 F17 -1.4(3) . . . . ?
C35 C36 C37 F17 178.87(17) . . . . ?
F16 C36 C37 C38 177.70(16) . . . . ?
C35 C36 C37 C38 -2.0(3) . . . . ?
F17 C37 C38 F18 0.4(3) . . . . ?
C36 C37 C38 F18 -178.70(16) . . . . ?
F17 C37 C38 C39 179.83(17) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
F18 C38 C39 F19 -0.6(3) . . . . ?
C37 C38 C39 F19 180.00(17) . . . . ?
F18 C38 C39 C40 179.34(17) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C36 C35 C40 F20 178.21(16) . . . . ?
B1 C35 C40 F20 6.9(3) . . . . ?
C36 C35 C40 C39 -1.7(3) . . . . ?
B1 C35 C40 C39 -173.01(17) . . . . ?
F19 C39 C40 F20 0.7(3) . . . . ?
C38 C39 C40 F20 -179.27(17) . . . . ?
F19 C39 C40 C35 -179.45(17) . . . . ?
C38 C39 C40 C35 0.6(3) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_Ac2FcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045754'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C14 H14 Fe O2'
_chemical_formula_sum            'C38 H14 B F20 Fe O2'
_chemical_formula_weight         949.15

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'
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'
O O 0.0106 0.0060 '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                   15.4200(8)
_cell_length_b                   16.6840(5)
_cell_length_c                   15.1965(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.448(7)
_cell_angle_gamma                90
_cell_volume                     3404.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10401
_cell_measurement_theta_min      2.4600
_cell_measurement_theta_max      27.5770

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.953
_oxdiff_exptl_absorpt_empirical_full_max 1.047
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            31985
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         27.500
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7816
_reflns_number_gt                6104
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0298P)²+1.7644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7816
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20992(2) 0.28746(2) 0.41093(2) 0.01252(7) Uani 1 1 d . . . . .
F1 F 0.61843(8) 0.47871(6) 0.75121(8) 0.0196(2) Uani 1 1 d . . . . .
F2 F 0.48202(9) 0.52036(7) 0.80114(9) 0.0288(3) Uani 1 1 d . . . . .
F3 F 0.40176(9) 0.40755(8) 0.87040(9) 0.0298(3) Uani 1 1 d . . . . .
F4 F 0.45541(9) 0.25196(8) 0.87935(9) 0.0320(3) Uani 1 1 d . . . . .
F5 F 0.58411(9) 0.20681(7) 0.81996(9) 0.0242(3) Uani 1 1 d . . . . .
F6 F 0.81955(8) 0.48510(6) 0.82595(8) 0.0187(2) Uani 1 1 d . . . . .
F7 F 0.92702(8) 0.54261(6) 1.01008(8) 0.0220(3) Uani 1 1 d . . . . .
F8 F 0.97587(9) 0.44980(7) 1.17501(8) 0.0283(3) Uani 1 1 d . . . . .
F9 F 0.90195(9) 0.29725(7) 1.14911(8) 0.0257(3) Uani 1 1 d . . . . .
F10 F 0.77864(9) 0.24264(6) 0.96478(8) 0.0211(3) Uani 1 1 d . . . . .
F11 F 0.56004(8) 0.22248(7) 0.61597(8) 0.0233(3) Uani 1 1 d . . . . .
F12 F 0.58421(9) 0.07760(7) 0.55841(8) 0.0274(3) Uani 1 1 d . . . . .
F13 F 0.76338(10) -0.00026(7) 0.66215(9) 0.0290(3) Uani 1 1 d . . . . .
F14 F 0.91464(8) 0.07147(7) 0.82631(9) 0.0246(3) Uani 1 1 d . . . . .
F15 F 0.89645(8) 0.21711(6) 0.88106(8) 0.0191(2) Uani 1 1 d . . . . .
F16 F 0.53491(8) 0.38717(7) 0.57465(8) 0.0197(2) Uani 1 1 d . . . . .
F17 F 0.54654(9) 0.43866(7) 0.41699(8) 0.0235(3) Uani 1 1 d . . . . .
F18 F 0.72549(9) 0.44606(7) 0.42086(8) 0.0238(3) Uani 1 1 d . . . . .
F19 F 0.89449(8) 0.40375(7) 0.59275(9) 0.0240(3) Uani 1 1 d . . . . .
F20 F 0.88532(8) 0.35071(7) 0.75343(8) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.26666(10) 0.36389(9) 0.66405(10) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.19890(15) 0.18464(11) 0.48026(14) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.26484(15) 0.17190(11) 0.44147(14) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.333501 0.158731 0.479996 0.022 Uiso 1 1 calc R U . . .
C3 C 0.21023(15) 0.18227(11) 0.33507(14) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.235810 0.177595 0.289770 0.023 Uiso 1 1 calc R U . . .
C4 C 0.11083(15) 0.20083(11) 0.30865(15) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.058012 0.210583 0.242114 0.025 Uiso 1 1 calc R U . . .
C5 C 0.10299(15) 0.20247(11) 0.39694(15) 0.0215(4) Uani 1 1 d . . . . .
H5 H 0.044360 0.213468 0.400528 0.026 Uiso 1 1 calc R U . . .
C6 C 0.22106(14) 0.38725(11) 0.49562(13) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.31631(14) 0.37164(11) 0.50550(14) 0.0162(4) Uani 1 1 d . . . . .
H7 H 0.375495 0.359437 0.566553 0.019 Uiso 1 1 calc R U . . .
C8 C 0.30731(15) 0.37748(11) 0.40874(15) 0.0197(4) Uani 1 1 d . . . . .
H8 H 0.359730 0.370742 0.393563 0.024 Uiso 1 1 calc R U . . .
C9 C 0.20661(16) 0.39514(11) 0.33797(15) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.179745 0.401127 0.267112 0.023 Uiso 1 1 calc R U . . .
C10 C 0.15310(15) 0.40231(11) 0.39101(14) 0.0165(4) Uani 1 1 d . . . . .
H10 H 0.084392 0.414853 0.362391 0.020 Uiso 1 1 calc R U . . .
C11 C 0.2234(2) 0.18289(12) 0.58899(16) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.3276(2) 0.16191(16) 0.66424(17) 0.0497(8) Uani 1 1 d . . . . .
H12A H 0.373189 0.200713 0.660075 0.075 Uiso 1 1 calc R U . . .
H12B H 0.342959 0.108043 0.650028 0.075 Uiso 1 1 calc R U . . .
H12C H 0.335519 0.163131 0.732275 0.075 Uiso 1 1 calc R U . . .
C13 C 0.20061(14) 0.38482(11) 0.58200(14) 0.0153(4) Uani 1 1 d . . . . .
C14 C 0.09928(15) 0.40785(13) 0.56237(15) 0.0237(5) Uani 1 1 d . . . . .
H14A H 0.051175 0.366887 0.520217 0.036 Uiso 1 1 calc R U . . .
H14B H 0.080694 0.459557 0.527290 0.036 Uiso 1 1 calc R U . . .
H14C H 0.099318 0.412246 0.626699 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60863(14) 0.34056(11) 0.78103(13) 0.0151(4) Uani 1 1 d . . . . .
C16 C 0.57677(14) 0.41912(12) 0.77837(14) 0.0169(4) Uani 1 1 d . . . . .
C17 C 0.50751(15) 0.44276(12) 0.80565(14) 0.0200(4) Uani 1 1 d . . . . .
C18 C 0.46727(15) 0.38624(13) 0.84045(14) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.49483(15) 0.30762(13) 0.84448(14) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.56242(14) 0.28596(12) 0.81393(14) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.79388(14) 0.35884(11) 0.88360(13) 0.0141(4) Uani 1 1 d . . . . .
C22 C 0.83487(14) 0.43527(11) 0.90285(14) 0.0145(4) Uani 1 1 d . . . . .
C23 C 0.89238(14) 0.46693(11) 0.99808(14) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.91641(14) 0.42091(12) 1.08177(14) 0.0189(4) Uani 1 1 d . . . . .
C25 C 0.87884(14) 0.34414(12) 1.06806(14) 0.0181(4) Uani 1 1 d . . . . .
C26 C 0.81783(14) 0.31660(11) 0.97165(14) 0.0165(4) Uani 1 1 d . . . . .
C27 C 0.72572(14) 0.22842(11) 0.75275(13) 0.0148(4) Uani 1 1 d . . . . .
C28 C 0.65023(14) 0.18719(11) 0.67124(14) 0.0176(4) Uani 1 1 d . . . . .
C29 C 0.66011(15) 0.11201(12) 0.63950(14) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.74980(16) 0.07232(11) 0.69174(15) 0.0207(4) Uani 1 1 d . . . . .
C31 C 0.82625(14) 0.10923(11) 0.77403(15) 0.0183(4) Uani 1 1 d . . . . .
C32 C 0.81367(14) 0.18535(11) 0.80150(13) 0.0152(4) Uani 1 1 d . . . . .
C33 C 0.71011(14) 0.36688(10) 0.67451(13) 0.0137(4) Uani 1 1 d . . . . .
C34 C 0.62719(14) 0.39016(11) 0.58520(14) 0.0142(4) Uani 1 1 d . . . . .
C35 C 0.63058(15) 0.41698(11) 0.50052(13) 0.0160(4) Uani 1 1 d . . . . .
C36 C 0.72043(15) 0.42127(11) 0.50273(14) 0.0164(4) Uani 1 1 d . . . . .
C37 C 0.80559(14) 0.39975(11) 0.58941(14) 0.0167(4) Uani 1 1 d . . . . .
C38 C 0.79862(14) 0.37300(10) 0.67162(13) 0.0138(4) Uani 1 1 d . . . . .
B1 B 0.70928(16) 0.32354(13) 0.77206(15) 0.0141(4) Uani 1 1 d . . . . .
O1 O 0.15951(16) 0.19807(10) 0.61065(13) 0.0442(5) 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
Fe1 C6 2.0593(18) . ?
Fe1 C1 2.0634(19) . ?
Fe1 C2 2.0648(18) . ?
Fe1 C10 2.0664(18) . ?
Fe1 C9 2.0985(19) . ?
Fe1 C7 2.1003(18) . ?
Fe1 C3 2.1010(19) . ?
Fe1 C5 2.105(2) . ?
Fe1 C4 2.1223(19) . ?
Fe1 C8 2.136(2) . ?
F1 C16 1.354(2) . ?
F2 C17 1.345(2) . ?
F3 C18 1.344(2) . ?
F4 C19 1.353(2) . ?
F5 C20 1.354(2) . ?
F6 C22 1.357(2) . ?
F7 C23 1.348(2) . ?
F8 C24 1.343(2) . ?
F9 C25 1.351(2) . ?
F10 C26 1.355(2) . ?
F11 C28 1.356(2) . ?
F12 C29 1.342(2) . ?
F13 C30 1.344(2) . ?
F14 C31 1.349(2) . ?
F15 C32 1.362(2) . ?
F16 C34 1.352(2) . ?
F17 C35 1.343(2) . ?
F18 C36 1.349(2) . ?
F19 C37 1.348(2) . ?
F20 C38 1.355(2) . ?
O2 C13 1.210(2) . ?
C1 C2 1.420(3) . ?
C1 C5 1.427(3) . ?
C1 C11 1.503(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.425(3) . ?
C6 C10 1.432(3) . ?
C6 C13 1.494(3) . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.209(3) . ?
C11 C12 1.486(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.490(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.392(3) . ?
C15 C16 1.393(3) . ?
C15 B1 1.648(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.371(3) . ?
C19 C20 1.381(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.392(3) . ?
C21 B1 1.658(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.371(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.374(3) . ?
C27 C32 1.384(3) . ?
C27 C28 1.395(3) . ?
C27 B1 1.656(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.379(3) . ?
C30 C31 1.372(3) . ?
C31 C32 1.380(3) . ?
C33 C34 1.386(3) . ?
C33 C38 1.391(3) . ?
C33 B1 1.655(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.371(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.380(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
C6 Fe1 C1 110.82(7) . . ?
C6 Fe1 C2 135.68(7) . . ?
C1 Fe1 C2 40.23(8) . . ?
C6 Fe1 C10 40.61(7) . . ?
C1 Fe1 C10 135.25(8) . . ?
C2 Fe1 C10 175.05(8) . . ?
C6 Fe1 C9 67.10(7) . . ?
C1 Fe1 C9 174.14(8) . . ?
C2 Fe1 C9 144.98(8) . . ?
C10 Fe1 C9 39.68(8) . . ?
C6 Fe1 C7 40.05(7) . . ?
C1 Fe1 C7 116.05(7) . . ?
C2 Fe1 C7 112.00(8) . . ?
C10 Fe1 C7 67.20(8) . . ?
C9 Fe1 C7 66.23(8) . . ?
C6 Fe1 C3 175.05(8) . . ?
C1 Fe1 C3 66.97(8) . . ?
C2 Fe1 C3 39.83(7) . . ?
C10 Fe1 C3 144.03(7) . . ?
C9 Fe1 C3 115.55(8) . . ?
C7 Fe1 C3 136.25(8) . . ?
C6 Fe1 C5 115.36(8) . . ?
C1 Fe1 C5 40.04(8) . . ?
C2 Fe1 C5 66.92(8) . . ?
C10 Fe1 C5 110.81(8) . . ?
C9 Fe1 C5 135.16(8) . . ?
C7 Fe1 C5 146.01(8) . . ?
C3 Fe1 C5 66.10(8) . . ?
C6 Fe1 C4 144.79(8) . . ?
C1 Fe1 C4 66.26(8) . . ?
C2 Fe1 C4 66.22(8) . . ?
C10 Fe1 C4 115.05(8) . . ?
C9 Fe1 C4 111.99(8) . . ?
C7 Fe1 C4 174.54(8) . . ?
C3 Fe1 C4 39.14(8) . . ?
C5 Fe1 C4 38.83(8) . . ?
C6 Fe1 C8 66.29(8) . . ?
C1 Fe1 C8 145.86(8) . . ?
C2 Fe1 C8 116.51(8) . . ?
C10 Fe1 C8 66.19(8) . . ?
C9 Fe1 C8 39.14(8) . . ?
C7 Fe1 C8 38.90(7) . . ?
C3 Fe1 C8 112.81(8) . . ?
C5 Fe1 C8 173.80(8) . . ?
C4 Fe1 C8 136.57(8) . . ?
C2 C1 C5 107.70(17) . . ?
C2 C1 C11 127.53(19) . . ?
C5 C1 C11 124.7(2) . . ?
C2 C1 Fe1 69.93(11) . . ?
C5 C1 Fe1 71.54(11) . . ?
C11 C1 Fe1 122.56(13) . . ?
C3 C2 C1 108.05(17) . . ?
C3 C2 Fe1 71.46(11) . . ?
C1 C2 Fe1 69.83(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 124.3 . . ?
C4 C3 C2 107.64(18) . . ?
C4 C3 Fe1 71.25(11) . . ?
C2 C3 Fe1 68.71(10) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 125.4 . . ?
C5 C4 C3 108.85(18) . . ?
C5 C4 Fe1 69.91(11) . . ?
C3 C4 Fe1 69.62(11) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 107.75(18) . . ?
C4 C5 Fe1 71.26(12) . . ?
C1 C5 Fe1 68.42(11) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 107.63(17) . . ?
C7 C6 C13 123.66(16) . . ?
C10 C6 C13 128.68(18) . . ?
C7 C6 Fe1 71.52(10) . . ?
C10 C6 Fe1 69.96(10) . . ?
C13 C6 Fe1 122.58(12) . . ?
C8 C7 C6 108.02(17) . . ?
C8 C7 Fe1 71.91(11) . . ?
C6 C7 Fe1 68.42(10) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.2 . . ?
C7 C8 C9 108.34(18) . . ?
C7 C8 Fe1 69.19(11) . . ?
C9 C8 Fe1 69.02(11) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 127.5 . . ?
C10 C9 C8 108.27(17) . . ?
C10 C9 Fe1 68.94(11) . . ?
C8 C9 Fe1 71.85(11) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 124.9 . . ?
C9 C10 C6 107.73(17) . . ?
C9 C10 Fe1 71.39(11) . . ?
C6 C10 Fe1 69.43(10) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 124.6 . . ?
O1 C11 C12 123.9(2) . . ?
O1 C11 C1 119.8(2) . . ?
C12 C11 C1 116.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 123.31(18) . . ?
O2 C13 C6 118.61(18) . . ?
C14 C13 C6 118.08(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 113.00(18) . . ?
C20 C15 B1 125.87(17) . . ?
C16 C15 B1 119.51(17) . . ?
F1 C16 C17 115.80(17) . . ?
F1 C16 C15 119.10(17) . . ?
C17 C16 C15 125.04(18) . . ?
F2 C17 C18 120.39(18) . . ?
F2 C17 C16 120.65(18) . . ?
C18 C17 C16 118.93(19) . . ?
F3 C18 C17 120.48(19) . . ?
F3 C18 C19 120.40(19) . . ?
C17 C18 C19 119.12(19) . . ?
F4 C19 C18 119.03(19) . . ?
F4 C19 C20 120.72(19) . . ?
C18 C19 C20 120.25(18) . . ?
F5 C20 C19 115.74(17) . . ?
F5 C20 C15 120.63(18) . . ?
C19 C20 C15 123.61(19) . . ?
C22 C21 C26 112.59(16) . . ?
C22 C21 B1 126.12(16) . . ?
C26 C21 B1 120.44(16) . . ?
F6 C22 C23 114.79(16) . . ?
F6 C22 C21 120.84(16) . . ?
C23 C22 C21 124.37(17) . . ?
F7 C23 C24 119.37(17) . . ?
F7 C23 C22 120.59(17) . . ?
C24 C23 C22 120.02(17) . . ?
F8 C24 C23 120.70(18) . . ?
F8 C24 C25 120.74(17) . . ?
C23 C24 C25 118.56(17) . . ?
F9 C25 C26 120.94(17) . . ?
F9 C25 C24 119.83(17) . . ?
C26 C25 C24 119.23(17) . . ?
F10 C26 C25 115.61(16) . . ?
F10 C26 C21 119.29(16) . . ?
C25 C26 C21 125.09(18) . . ?
C32 C27 C28 112.92(17) . . ?
C32 C27 B1 126.70(16) . . ?
C28 C27 B1 119.77(16) . . ?
F11 C28 C29 115.75(17) . . ?
F11 C28 C27 119.35(17) . . ?
C29 C28 C27 124.89(18) . . ?
F12 C29 C28 120.94(18) . . ?
F12 C29 C30 119.89(18) . . ?
C28 C29 C30 119.17(18) . . ?
F13 C30 C31 120.26(18) . . ?
F13 C30 C29 121.16(18) . . ?
C31 C30 C29 118.57(18) . . ?
F14 C31 C30 119.58(17) . . ?
F14 C31 C32 120.20(17) . . ?
C30 C31 C32 120.20(18) . . ?
F15 C32 C31 114.64(16) . . ?
F15 C32 C27 121.14(16) . . ?
C31 C32 C27 124.21(17) . . ?
C34 C33 C38 113.30(17) . . ?
C34 C33 B1 126.15(17) . . ?
C38 C33 B1 120.02(16) . . ?
F16 C34 C33 121.06(16) . . ?
F16 C34 C35 114.78(16) . . ?
C33 C34 C35 124.15(18) . . ?
F17 C35 C36 120.18(16) . . ?
F17 C35 C34 120.32(18) . . ?
C36 C35 C34 119.51(17) . . ?
F18 C36 C35 120.62(17) . . ?
F18 C36 C37 120.18(18) . . ?
C35 C36 C37 119.19(17) . . ?
F19 C37 C36 119.87(17) . . ?
F19 C37 C38 120.83(17) . . ?
C36 C37 C38 119.30(18) . . ?
F20 C38 C37 116.01(17) . . ?
F20 C38 C33 119.44(16) . . ?
C37 C38 C33 124.55(17) . . ?
C15 B1 C33 114.90(15) . . ?
C15 B1 C27 114.35(15) . . ?
C33 B1 C27 101.00(15) . . ?
C15 B1 C21 98.86(15) . . ?
C33 B1 C21 114.32(15) . . ?
C27 B1 C21 114.18(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.4(2) . . . . ?
C11 C1 C2 C3 -177.80(18) . . . . ?
Fe1 C1 C2 C3 -61.58(13) . . . . ?
C5 C1 C2 Fe1 61.94(13) . . . . ?
C11 C1 C2 Fe1 -116.23(19) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
Fe1 C2 C3 C4 -60.92(13) . . . . ?
C1 C2 C3 Fe1 60.54(13) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
Fe1 C3 C4 C5 -59.06(14) . . . . ?
C2 C3 C4 Fe1 59.31(13) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
Fe1 C4 C5 C1 -58.91(13) . . . . ?
C3 C4 C5 Fe1 58.88(14) . . . . ?
C2 C1 C5 C4 -0.2(2) . . . . ?
C11 C1 C5 C4 178.02(17) . . . . ?
Fe1 C1 C5 C4 60.70(14) . . . . ?
C2 C1 C5 Fe1 -60.91(13) . . . . ?
C11 C1 C5 Fe1 117.32(18) . . . . ?
C10 C6 C7 C8 0.4(2) . . . . ?
C13 C6 C7 C8 178.69(16) . . . . ?
Fe1 C6 C7 C8 61.33(13) . . . . ?
C10 C6 C7 Fe1 -60.96(12) . . . . ?
C13 C6 C7 Fe1 117.36(17) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
Fe1 C7 C8 C9 58.03(13) . . . . ?
C6 C7 C8 Fe1 -59.13(12) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
Fe1 C8 C9 C10 59.57(13) . . . . ?
C7 C8 C9 Fe1 -58.14(13) . . . . ?
C8 C9 C10 C6 -1.2(2) . . . . ?
Fe1 C9 C10 C6 60.20(12) . . . . ?
C8 C9 C10 Fe1 -61.40(13) . . . . ?
C7 C6 C10 C9 0.5(2) . . . . ?
C13 C6 C10 C9 -177.70(17) . . . . ?
Fe1 C6 C10 C9 -61.45(13) . . . . ?
C7 C6 C10 Fe1 61.97(12) . . . . ?
C13 C6 C10 Fe1 -116.25(19) . . . . ?
C2 C1 C11 O1 177.12(19) . . . . ?
C5 C1 C11 O1 -0.8(3) . . . . ?
Fe1 C1 C11 O1 88.4(2) . . . . ?
C2 C1 C11 C12 -2.9(3) . . . . ?
C5 C1 C11 C12 179.22(19) . . . . ?
Fe1 C1 C11 C12 -91.6(2) . . . . ?
C7 C6 C13 O2 -4.5(3) . . . . ?
C10 C6 C13 O2 173.41(18) . . . . ?
Fe1 C6 C13 O2 83.9(2) . . . . ?
C7 C6 C13 C14 175.89(18) . . . . ?
C10 C6 C13 C14 -6.2(3) . . . . ?
Fe1 C6 C13 C14 -95.62(19) . . . . ?
C20 C15 C16 F1 177.64(15) . . . . ?
B1 C15 C16 F1 11.3(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
B1 C15 C16 C17 -165.85(17) . . . . ?
F1 C16 C17 F2 2.3(3) . . . . ?
C15 C16 C17 F2 179.53(17) . . . . ?
F1 C16 C17 C18 -175.69(16) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
F2 C17 C18 F3 0.1(3) . . . . ?
C16 C17 C18 F3 178.08(16) . . . . ?
F2 C17 C18 C19 -179.82(17) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
F3 C18 C19 F4 -0.2(3) . . . . ?
C17 C18 C19 F4 179.66(17) . . . . ?
F3 C18 C19 C20 -179.80(17) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
F4 C19 C20 F5 1.0(3) . . . . ?
C18 C19 C20 F5 -179.44(17) . . . . ?
F4 C19 C20 C15 -177.42(17) . . . . ?
C18 C19 C20 C15 2.1(3) . . . . ?
C16 C15 C20 F5 179.31(16) . . . . ?
B1 C15 C20 F5 -15.4(3) . . . . ?
C16 C15 C20 C19 -2.3(3) . . . . ?
B1 C15 C20 C19 163.00(18) . . . . ?
C26 C21 C22 F6 179.86(16) . . . . ?
B1 C21 C22 F6 -10.8(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
B1 C21 C22 C23 168.86(18) . . . . ?
F6 C22 C23 F7 1.6(3) . . . . ?
C21 C22 C23 F7 -178.11(17) . . . . ?
F6 C22 C23 C24 -177.24(17) . . . . ?
C21 C22 C23 C24 3.1(3) . . . . ?
F7 C23 C24 F8 -1.7(3) . . . . ?
C22 C23 C24 F8 177.17(17) . . . . ?
F7 C23 C24 C25 178.84(17) . . . . ?
C22 C23 C24 C25 -2.3(3) . . . . ?
F8 C24 C25 F9 0.0(3) . . . . ?
C23 C24 C25 F9 179.46(17) . . . . ?
F8 C24 C25 C26 179.68(18) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
F9 C25 C26 F10 4.0(3) . . . . ?
C24 C25 C26 F10 -175.73(17) . . . . ?
F9 C25 C26 C21 -176.61(18) . . . . ?
C24 C25 C26 C21 3.7(3) . . . . ?
C22 C21 C26 F10 176.45(16) . . . . ?
B1 C21 C26 F10 6.4(3) . . . . ?
C22 C21 C26 C25 -2.9(3) . . . . ?
B1 C21 C26 C25 -172.96(18) . . . . ?
C32 C27 C28 F11 -179.50(16) . . . . ?
B1 C27 C28 F11 -7.8(3) . . . . ?
C32 C27 C28 C29 -1.0(3) . . . . ?
B1 C27 C28 C29 170.69(18) . . . . ?
F11 C28 C29 F12 0.4(3) . . . . ?
C27 C28 C29 F12 -178.14(17) . . . . ?
F11 C28 C29 C30 179.82(17) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
F12 C29 C30 F13 0.9(3) . . . . ?
C28 C29 C30 F13 -178.53(18) . . . . ?
F12 C29 C30 C31 179.62(18) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
F13 C30 C31 F14 -1.3(3) . . . . ?
C29 C30 C31 F14 179.94(18) . . . . ?
F13 C30 C31 C32 176.95(18) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
F14 C31 C32 F15 1.6(3) . . . . ?
C30 C31 C32 F15 -176.70(17) . . . . ?
F14 C31 C32 C27 -179.62(17) . . . . ?
C30 C31 C32 C27 2.1(3) . . . . ?
C28 C27 C32 F15 178.05(16) . . . . ?
B1 C27 C32 F15 7.0(3) . . . . ?
C28 C27 C32 C31 -0.7(3) . . . . ?
B1 C27 C32 C31 -171.70(18) . . . . ?
C38 C33 C34 F16 179.32(15) . . . . ?
B1 C33 C34 F16 7.8(3) . . . . ?
C38 C33 C34 C35 0.1(3) . . . . ?
B1 C33 C34 C35 -171.49(18) . . . . ?
F16 C34 C35 F17 0.9(2) . . . . ?
C33 C34 C35 F17 -179.77(16) . . . . ?
F16 C34 C35 C36 -179.13(16) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
F17 C35 C36 F18 -1.0(3) . . . . ?
C34 C35 C36 F18 179.04(16) . . . . ?
F17 C35 C36 C37 179.18(16) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
F18 C36 C37 F19 0.3(3) . . . . ?
C35 C36 C37 F19 -179.92(16) . . . . ?
F18 C36 C37 C38 -178.68(16) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
F19 C37 C38 F20 -0.8(2) . . . . ?
C36 C37 C38 F20 178.20(16) . . . . ?
F19 C37 C38 C33 -179.89(16) . . . . ?
C36 C37 C38 C33 -0.9(3) . . . . ?
C34 C33 C38 F20 -178.78(15) . . . . ?
B1 C33 C38 F20 -6.7(2) . . . . ?
C34 C33 C38 C37 0.3(3) . . . . ?
B1 C33 C38 C37 172.45(17) . . . . ?
C20 C15 B1 C33 143.60(18) . . . . ?
C16 C15 B1 C33 -51.9(2) . . . . ?
C20 C15 B1 C27 27.4(3) . . . . ?
C16 C15 B1 C27 -168.11(16) . . . . ?
C20 C15 B1 C21 -94.3(2) . . . . ?
C16 C15 B1 C21 70.19(19) . . . . ?
C34 C33 B1 C15 -24.1(3) . . . . ?
C38 C33 B1 C15 164.84(16) . . . . ?
C34 C33 B1 C27 99.5(2) . . . . ?
C38 C33 B1 C27 -71.6(2) . . . . ?
C34 C33 B1 C21 -137.46(18) . . . . ?
C38 C33 B1 C21 51.5(2) . . . . ?
C32 C27 B1 C15 -134.67(19) . . . . ?
C28 C27 B1 C15 54.9(2) . . . . ?
C32 C27 B1 C33 101.4(2) . . . . ?
C28 C27 B1 C33 -69.1(2) . . . . ?
C32 C27 B1 C21 -21.8(3) . . . . ?
C28 C27 B1 C21 167.74(17) . . . . ?
C22 C21 B1 C15 -96.0(2) . . . . ?
C26 C21 B1 C15 72.6(2) . . . . ?
C22 C21 B1 C33 26.6(3) . . . . ?
C26 C21 B1 C33 -164.84(17) . . . . ?
C22 C21 B1 C27 142.20(19) . . . . ?
C26 C21 B1 C27 -49.2(2) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_BzFcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045752'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C17 H14 Fe O'
_chemical_formula_sum            'C41 H14 B F20 Fe O'
_chemical_formula_weight         969.18

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'
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'
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                   11.5342(4)
_cell_length_b                   12.1297(6)
_cell_length_c                   15.3574(7)
_cell_angle_alpha                108.024(4)
_cell_angle_beta                 94.966(3)
_cell_angle_gamma                115.789(4)
_cell_volume                     1777.22(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11437
_cell_measurement_theta_min      2.0710
_cell_measurement_theta_max      27.6710

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.567
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.962
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            28581
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         25.498
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6611
_reflns_number_gt                5631
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0231P)²+1.1348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6611
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35816(3) 0.80360(3) 0.24227(2) 0.01711(7) Uani 1 1 d . . . . .
O1 O 0.61360(13) 1.02450(13) 0.43631(9) 0.0262(3) Uani 1 1 d . . . . .
F1 F 0.40195(10) 0.65890(10) 0.62442(7) 0.0255(3) Uani 1 1 d . . . . .
F2 F 0.27734(11) 0.57178(11) 0.44630(7) 0.0301(3) Uani 1 1 d . . . . .
F3 F 0.01995(11) 0.37376(11) 0.37472(7) 0.0273(3) Uani 1 1 d . . . . .
F4 F -0.10967(10) 0.26039(10) 0.49009(7) 0.0254(2) Uani 1 1 d . . . . .
F5 F 0.01673(10) 0.33699(10) 0.66907(7) 0.0193(2) Uani 1 1 d . . . . .
F6 F 0.27595(11) 0.78152(10) 0.76187(8) 0.0290(3) Uani 1 1 d . . . . .
F7 F 0.12256(13) 0.88298(12) 0.82761(9) 0.0425(3) Uani 1 1 d . . . . .
F8 F -0.04887(14) 0.77308(14) 0.92731(8) 0.0467(4) Uani 1 1 d . . . . .
F9 F -0.07170(12) 0.55154(14) 0.94787(8) 0.0377(3) Uani 1 1 d . . . . .
F10 F 0.06996(11) 0.44182(11) 0.87643(7) 0.0249(2) Uani 1 1 d . . . . .
F11 F 0.35834(11) 0.58603(10) 0.96687(7) 0.0228(2) Uani 1 1 d . . . . .
F12 F 0.36341(11) 0.41207(11) 1.03554(7) 0.0267(3) Uani 1 1 d . . . . .
F13 F 0.29065(12) 0.15989(11) 0.91606(8) 0.0317(3) Uani 1 1 d . . . . .
F14 F 0.21083(12) 0.08747(10) 0.72514(7) 0.0281(3) Uani 1 1 d . . . . .
F15 F 0.20488(10) 0.25773(10) 0.65489(7) 0.0196(2) Uani 1 1 d . . . . .
F16 F 0.43801(11) 0.83239(10) 0.93261(7) 0.0242(2) Uani 1 1 d . . . . .
F17 F 0.69581(11) 0.99361(10) 0.97362(8) 0.0300(3) Uani 1 1 d . . . . .
F18 F 0.85378(11) 0.92122(11) 0.87580(9) 0.0350(3) Uani 1 1 d . . . . .
F19 F 0.74440(11) 0.66914(11) 0.73969(8) 0.0287(3) Uani 1 1 d . . . . .
F20 F 0.48266(10) 0.50604(10) 0.69326(7) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.46002(18) 0.79552(18) 0.35812(12) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.32758(18) 0.76547(18) 0.36310(12) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.302565 0.813477 0.412162 0.023 Uiso 1 1 calc R U . . .
C3 C 0.23975(18) 0.65061(18) 0.28129(13) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.145168 0.607991 0.266195 0.025 Uiso 1 1 calc R U . . .
C4 C 0.31678(19) 0.61026(18) 0.22600(13) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.283149 0.536529 0.167254 0.027 Uiso 1 1 calc R U . . .
C5 C 0.45261(18) 0.69912(18) 0.27367(13) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.526319 0.695012 0.252768 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4516(2) 0.9955(2) 0.24248(15) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.529742 1.068958 0.288076 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3212(3) 0.9580(2) 0.24911(15) 0.0354(5) Uani 1 1 d . . . . .
H7 H 0.294986 1.001617 0.299852 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2349(2) 0.8444(2) 0.16753(16) 0.0338(5) Uani 1 1 d . . . . .
H8 H 0.140346 0.797576 0.153385 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3140(2) 0.8127(2) 0.11084(14) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.282367 0.740350 0.051498 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4478(2) 0.9065(2) 0.15722(15) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.522765 0.909233 0.134700 0.041 Uiso 1 1 calc R U . . .
C11 C 0.58575(18) 0.91248(18) 0.42858(12) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.67054(17) 0.88450(18) 0.48702(12) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.61890(19) 0.76640(18) 0.50125(12) 0.0206(4) Uani 1 1 d . . . . .
H13 H 0.528864 0.699750 0.470728 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6989(2) 0.74576(19) 0.56010(13) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.662857 0.666128 0.571389 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8312(2) 0.8412(2) 0.60233(13) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.885895 0.826813 0.642439 0.033 Uiso 1 1 calc R U . . .
C16 C 0.88415(19) 0.9577(2) 0.58625(14) 0.0266(4) Uani 1 1 d . . . . .
H16 H 0.975577 1.021897 0.614037 0.032 Uiso 1 1 calc R U . . .
C17 C 0.80414(19) 0.98082(19) 0.52978(13) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.839873 1.061705 0.520165 0.027 Uiso 1 1 calc R U . . .
C18 C 0.21877(17) 0.49950(17) 0.65766(12) 0.0155(4) Uani 1 1 d . . . . .
C19 C 0.27620(17) 0.55556(17) 0.59602(12) 0.0183(4) Uani 1 1 d . . . . .
C20 C 0.21265(18) 0.51427(18) 0.50222(12) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.08284(18) 0.41416(18) 0.46552(12) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.01896(17) 0.35666(17) 0.52388(12) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.08666(17) 0.39893(17) 0.61617(12) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.18913(18) 0.61126(17) 0.82039(12) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.19144(19) 0.72158(18) 0.80903(13) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.1138(2) 0.77673(19) 0.84261(14) 0.0291(5) Uani 1 1 d . . . . .
C27 C 0.0266(2) 0.7213(2) 0.89166(13) 0.0299(5) Uani 1 1 d . . . . .
C28 C 0.01703(19) 0.6103(2) 0.90307(12) 0.0252(4) Uani 1 1 d . . . . .
C29 C 0.09506(18) 0.55671(18) 0.86639(12) 0.0197(4) Uani 1 1 d . . . . .
C30 C 0.27816(17) 0.43238(17) 0.80695(12) 0.0159(4) Uani 1 1 d . . . . .
C31 C 0.31950(17) 0.46198(17) 0.90324(12) 0.0171(4) Uani 1 1 d . . . . .
C32 C 0.32295(18) 0.37436(18) 0.94097(12) 0.0189(4) Uani 1 1 d . . . . .
C33 C 0.28466(18) 0.24658(18) 0.88135(13) 0.0208(4) Uani 1 1 d . . . . .
C34 C 0.24352(18) 0.21039(17) 0.78534(13) 0.0196(4) Uani 1 1 d . . . . .
C35 C 0.24177(17) 0.30242(17) 0.75059(12) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.44358(18) 0.66093(17) 0.80700(12) 0.0175(4) Uani 1 1 d . . . . .
C37 C 0.50696(18) 0.78613(18) 0.87935(12) 0.0193(4) Uani 1 1 d . . . . .
C38 C 0.64268(19) 0.87293(18) 0.90310(13) 0.0223(4) Uani 1 1 d . . . . .
C39 C 0.72325(18) 0.83588(19) 0.85533(14) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.66725(18) 0.71013(19) 0.78597(13) 0.0213(4) Uani 1 1 d . . . . .
C41 C 0.53160(18) 0.62741(17) 0.76407(12) 0.0189(4) Uani 1 1 d . . . . .
B1 B 0.2829(2) 0.5505(2) 0.77278(13) 0.0165(4) 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
Fe1 C8 2.065(2) . ?
Fe1 C2 2.0697(18) . ?
Fe1 C7 2.070(2) . ?
Fe1 C3 2.0718(19) . ?
Fe1 C9 2.0867(19) . ?
Fe1 C6 2.096(2) . ?
Fe1 C1 2.0979(17) . ?
Fe1 C4 2.1053(19) . ?
Fe1 C10 2.110(2) . ?
Fe1 C5 2.1246(18) . ?
O1 C11 1.215(2) . ?
F1 C19 1.355(2) . ?
F2 C20 1.345(2) . ?
F3 C21 1.3429(19) . ?
F4 C22 1.348(2) . ?
F5 C23 1.356(2) . ?
F6 C25 1.355(2) . ?
F7 C26 1.341(2) . ?
F8 C27 1.341(2) . ?
F9 C28 1.349(2) . ?
F10 C29 1.356(2) . ?
F11 C31 1.359(2) . ?
F12 C32 1.3499(19) . ?
F13 C33 1.341(2) . ?
F14 C34 1.348(2) . ?
F15 C35 1.3538(19) . ?
F16 C37 1.354(2) . ?
F17 C38 1.347(2) . ?
F18 C39 1.341(2) . ?
F19 C40 1.349(2) . ?
F20 C41 1.360(2) . ?
C1 C5 1.418(3) . ?
C1 C2 1.423(3) . ?
C1 C11 1.508(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 C10 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.484(2) . ?
C12 C13 1.389(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 C23 1.396(2) . ?
C18 B1 1.660(2) . ?
C19 C20 1.384(2) . ?
C20 C21 1.372(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.375(2) . ?
C24 C29 1.383(3) . ?
C24 C25 1.391(3) . ?
C24 B1 1.657(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.373(3) . ?
C27 C28 1.369(3) . ?
C28 C29 1.386(3) . ?
C30 C35 1.388(2) . ?
C30 C31 1.394(2) . ?
C30 B1 1.653(3) . ?
C31 C32 1.371(2) . ?
C32 C33 1.375(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.385(2) . ?
C36 C37 1.387(3) . ?
C36 C41 1.393(3) . ?
C36 B1 1.656(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.372(3) . ?
C39 C40 1.377(3) . ?
C40 C41 1.379(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
C8 Fe1 C2 122.91(8) . . ?
C8 Fe1 C7 39.82(9) . . ?
C2 Fe1 C7 107.78(8) . . ?
C8 Fe1 C3 108.12(8) . . ?
C2 Fe1 C3 40.08(7) . . ?
C7 Fe1 C3 122.67(9) . . ?
C8 Fe1 C9 39.56(9) . . ?
C2 Fe1 C9 159.08(8) . . ?
C7 Fe1 C9 66.19(8) . . ?
C3 Fe1 C9 124.61(8) . . ?
C8 Fe1 C6 66.05(9) . . ?
C2 Fe1 C6 123.37(8) . . ?
C7 Fe1 C6 39.06(9) . . ?
C3 Fe1 C6 157.85(9) . . ?
C9 Fe1 C6 65.59(8) . . ?
C8 Fe1 C1 159.05(8) . . ?
C2 Fe1 C1 39.92(7) . . ?
C7 Fe1 C1 124.30(8) . . ?
C3 Fe1 C1 66.65(7) . . ?
C9 Fe1 C1 160.10(8) . . ?
C6 Fe1 C1 110.61(8) . . ?
C8 Fe1 C4 123.74(8) . . ?
C2 Fe1 C4 66.85(7) . . ?
C7 Fe1 C4 158.20(9) . . ?
C3 Fe1 C4 39.59(7) . . ?
C9 Fe1 C4 110.77(8) . . ?
C6 Fe1 C4 161.55(9) . . ?
C1 Fe1 C4 66.16(7) . . ?
C8 Fe1 C10 65.87(9) . . ?
C2 Fe1 C10 158.93(8) . . ?
C7 Fe1 C10 65.54(9) . . ?
C3 Fe1 C10 160.62(8) . . ?
C9 Fe1 C10 39.01(9) . . ?
C6 Fe1 C10 38.84(9) . . ?
C1 Fe1 C10 125.62(8) . . ?
C4 Fe1 C10 126.84(8) . . ?
C8 Fe1 C5 159.29(8) . . ?
C2 Fe1 C5 66.44(7) . . ?
C7 Fe1 C5 160.37(9) . . ?
C3 Fe1 C5 65.98(7) . . ?
C9 Fe1 C5 125.86(8) . . ?
C6 Fe1 C5 126.93(9) . . ?
C1 Fe1 C5 39.25(7) . . ?
C4 Fe1 C5 39.02(7) . . ?
C10 Fe1 C5 112.64(8) . . ?
C5 C1 C2 107.97(16) . . ?
C5 C1 C11 126.22(17) . . ?
C2 C1 C11 125.78(16) . . ?
C5 C1 Fe1 71.39(10) . . ?
C2 C1 Fe1 68.97(10) . . ?
C11 C1 Fe1 123.47(12) . . ?
C3 C2 C1 107.42(16) . . ?
C3 C2 Fe1 70.04(10) . . ?
C1 C2 Fe1 71.11(10) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 124.2 . . ?
C4 C3 C2 108.50(16) . . ?
C4 C3 Fe1 71.48(11) . . ?
C2 C3 Fe1 69.88(10) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 124.5 . . ?
C5 C4 C3 107.85(16) . . ?
C5 C4 Fe1 71.23(10) . . ?
C3 C4 Fe1 68.93(10) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 125.3 . . ?
C4 C5 C1 108.26(17) . . ?
C4 C5 Fe1 69.75(10) . . ?
C1 C5 Fe1 69.36(10) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.6 . . ?
C7 C6 C10 108.3(2) . . ?
C7 C6 Fe1 69.46(12) . . ?
C10 C6 Fe1 71.14(12) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.1 . . ?
C6 C7 C8 108.12(19) . . ?
C6 C7 Fe1 71.48(12) . . ?
C8 C7 Fe1 69.90(11) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 124.3 . . ?
C9 C8 C7 107.57(19) . . ?
C9 C8 Fe1 71.05(11) . . ?
C7 C8 Fe1 70.28(12) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 124.1 . . ?
C10 C9 C8 107.99(19) . . ?
C10 C9 Fe1 71.41(11) . . ?
C8 C9 Fe1 69.39(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 124.8 . . ?
C6 C10 C9 108.0(2) . . ?
C6 C10 Fe1 70.02(12) . . ?
C9 C10 Fe1 69.58(12) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
O1 C11 C12 122.57(16) . . ?
O1 C11 C1 119.92(16) . . ?
C12 C11 C1 117.51(15) . . ?
C13 C12 C17 119.91(17) . . ?
C13 C12 C11 121.28(16) . . ?
C17 C12 C11 118.80(16) . . ?
C14 C13 C12 119.98(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.01(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.18(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.22(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 119.65(18) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 112.69(15) . . ?
C19 C18 B1 127.35(16) . . ?
C23 C18 B1 119.52(15) . . ?
F1 C19 C18 121.50(15) . . ?
F1 C19 C20 114.22(16) . . ?
C18 C19 C20 124.28(17) . . ?
F2 C20 C21 119.45(15) . . ?
F2 C20 C19 120.41(16) . . ?
C21 C20 C19 120.14(17) . . ?
F3 C21 C20 120.65(16) . . ?
F3 C21 C22 120.94(16) . . ?
C20 C21 C22 118.41(15) . . ?
F4 C22 C21 119.50(15) . . ?
F4 C22 C23 120.93(16) . . ?
C21 C22 C23 119.57(16) . . ?
F5 C23 C22 115.95(15) . . ?
F5 C23 C18 119.17(15) . . ?
C22 C23 C18 124.87(16) . . ?
C29 C24 C25 112.77(17) . . ?
C29 C24 B1 126.47(16) . . ?
C25 C24 B1 120.52(16) . . ?
F6 C25 C26 116.25(17) . . ?
F6 C25 C24 118.69(17) . . ?
C26 C25 C24 125.06(19) . . ?
F7 C26 C27 120.10(18) . . ?
F7 C26 C25 120.7(2) . . ?
C27 C26 C25 119.21(18) . . ?
F8 C27 C28 120.1(2) . . ?
F8 C27 C26 121.33(19) . . ?
C28 C27 C26 118.57(18) . . ?
F9 C28 C27 119.42(18) . . ?
F9 C28 C29 120.34(18) . . ?
C27 C28 C29 120.22(19) . . ?
F10 C29 C24 121.24(16) . . ?
F10 C29 C28 114.68(17) . . ?
C24 C29 C28 124.05(18) . . ?
C35 C30 C31 112.69(16) . . ?
C35 C30 B1 128.07(15) . . ?
C31 C30 B1 119.19(15) . . ?
F11 C31 C32 115.70(15) . . ?
F11 C31 C30 119.11(15) . . ?
C32 C31 C30 125.18(16) . . ?
F12 C32 C31 120.84(16) . . ?
F12 C32 C33 119.83(16) . . ?
C31 C32 C33 119.32(16) . . ?
F13 C33 C34 120.58(16) . . ?
F13 C33 C32 120.61(16) . . ?
C34 C33 C32 118.78(16) . . ?
F14 C34 C33 119.94(16) . . ?
F14 C34 C35 120.21(16) . . ?
C33 C34 C35 119.78(16) . . ?
F15 C35 C34 114.77(15) . . ?
F15 C35 C30 120.96(15) . . ?
C34 C35 C30 124.23(16) . . ?
C37 C36 C41 113.02(16) . . ?
C37 C36 B1 127.67(16) . . ?
C41 C36 B1 119.22(15) . . ?
F16 C37 C38 114.86(16) . . ?
F16 C37 C36 121.24(16) . . ?
C38 C37 C36 123.90(18) . . ?
F17 C38 C39 119.87(17) . . ?
F17 C38 C37 120.01(18) . . ?
C39 C38 C37 120.12(17) . . ?
F18 C39 C38 120.31(17) . . ?
F18 C39 C40 120.98(18) . . ?
C38 C39 C40 118.71(17) . . ?
F19 C40 C39 120.19(17) . . ?
F19 C40 C41 120.60(17) . . ?
C39 C40 C41 119.20(18) . . ?
F20 C41 C40 116.03(16) . . ?
F20 C41 C36 119.04(16) . . ?
C40 C41 C36 124.91(17) . . ?
C30 B1 C36 103.17(14) . . ?
C30 B1 C24 111.73(14) . . ?
C36 B1 C24 113.35(14) . . ?
C30 B1 C18 114.45(14) . . ?
C36 B1 C18 112.40(15) . . ?
C24 B1 C18 102.14(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.1(2) . . . . ?
C11 C1 C2 C3 177.77(16) . . . . ?
Fe1 C1 C2 C3 60.95(12) . . . . ?
C5 C1 C2 Fe1 -61.05(12) . . . . ?
C11 C1 C2 Fe1 116.82(17) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
Fe1 C2 C3 C4 61.36(13) . . . . ?
C1 C2 C3 Fe1 -61.64(12) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
Fe1 C3 C4 C5 60.90(13) . . . . ?
C2 C3 C4 Fe1 -60.35(12) . . . . ?
C3 C4 C5 C1 -0.6(2) . . . . ?
Fe1 C4 C5 C1 58.85(13) . . . . ?
C3 C4 C5 Fe1 -59.45(13) . . . . ?
C2 C1 C5 C4 0.4(2) . . . . ?
C11 C1 C5 C4 -177.43(17) . . . . ?
Fe1 C1 C5 C4 -59.09(13) . . . . ?
C2 C1 C5 Fe1 59.52(12) . . . . ?
C11 C1 C5 Fe1 -118.34(18) . . . . ?
C10 C6 C7 C8 0.2(2) . . . . ?
Fe1 C6 C7 C8 -60.60(14) . . . . ?
C10 C6 C7 Fe1 60.82(14) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
Fe1 C7 C8 C9 -61.62(14) . . . . ?
C6 C7 C8 Fe1 61.60(14) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
Fe1 C8 C9 C10 -61.30(14) . . . . ?
C7 C8 C9 Fe1 61.12(14) . . . . ?
C7 C6 C10 C9 -0.3(2) . . . . ?
Fe1 C6 C10 C9 59.44(14) . . . . ?
C7 C6 C10 Fe1 -59.76(14) . . . . ?
C8 C9 C10 C6 0.3(2) . . . . ?
Fe1 C9 C10 C6 -59.71(14) . . . . ?
C8 C9 C10 Fe1 60.02(14) . . . . ?
C5 C1 C11 O1 110.5(2) . . . . ?
C2 C1 C11 O1 -66.9(2) . . . . ?
Fe1 C1 C11 O1 20.0(2) . . . . ?
C5 C1 C11 C12 -70.1(2) . . . . ?
C2 C1 C11 C12 112.4(2) . . . . ?
Fe1 C1 C11 C12 -160.64(13) . . . . ?
O1 C11 C12 C13 157.98(18) . . . . ?
C1 C11 C12 C13 -21.4(2) . . . . ?
O1 C11 C12 C17 -20.7(3) . . . . ?
C1 C11 C12 C17 159.92(17) . . . . ?
C17 C12 C13 C14 1.9(3) . . . . ?
C11 C12 C13 C14 -176.79(17) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
C13 C12 C17 C16 -0.1(3) . . . . ?
C11 C12 C17 C16 178.63(17) . . . . ?
C23 C18 C19 F1 176.93(15) . . . . ?
B1 C18 C19 F1 4.7(3) . . . . ?
C23 C18 C19 C20 -2.3(3) . . . . ?
B1 C18 C19 C20 -174.56(17) . . . . ?
F1 C19 C20 F2 2.8(2) . . . . ?
C18 C19 C20 F2 -177.98(17) . . . . ?
F1 C19 C20 C21 -177.21(16) . . . . ?
C18 C19 C20 C21 2.1(3) . . . . ?
F2 C20 C21 F3 -0.3(3) . . . . ?
C19 C20 C21 F3 179.65(16) . . . . ?
F2 C20 C21 C22 179.80(16) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
F3 C21 C22 F4 -1.5(3) . . . . ?
C20 C21 C22 F4 178.33(16) . . . . ?
F3 C21 C22 C23 179.08(15) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
F4 C22 C23 F5 0.8(2) . . . . ?
C21 C22 C23 F5 -179.84(15) . . . . ?
F4 C22 C23 C18 -178.68(16) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?
C19 C18 C23 F5 -178.53(15) . . . . ?
B1 C18 C23 F5 -5.6(2) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
B1 C18 C23 C22 173.87(16) . . . . ?
C29 C24 C25 F6 -177.62(14) . . . . ?
B1 C24 C25 F6 -2.8(2) . . . . ?
C29 C24 C25 C26 2.6(3) . . . . ?
B1 C24 C25 C26 177.41(16) . . . . ?
F6 C25 C26 F7 0.6(2) . . . . ?
C24 C25 C26 F7 -179.62(16) . . . . ?
F6 C25 C26 C27 -179.54(16) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
F7 C26 C27 F8 -1.5(3) . . . . ?
C25 C26 C27 F8 178.61(16) . . . . ?
F7 C26 C27 C28 177.93(16) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
F8 C27 C28 F9 2.0(3) . . . . ?
C26 C27 C28 F9 -177.47(16) . . . . ?
F8 C27 C28 C29 -179.92(16) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C25 C24 C29 F10 174.07(15) . . . . ?
B1 C24 C29 F10 -0.4(3) . . . . ?
C25 C24 C29 C28 -4.0(2) . . . . ?
B1 C24 C29 C28 -178.43(16) . . . . ?
F9 C28 C29 F10 2.5(2) . . . . ?
C27 C28 C29 F10 -175.59(16) . . . . ?
F9 C28 C29 C24 -179.34(16) . . . . ?
C27 C28 C29 C24 2.6(3) . . . . ?
C35 C30 C31 F11 179.90(15) . . . . ?
B1 C30 C31 F11 2.2(2) . . . . ?
C35 C30 C31 C32 -1.1(3) . . . . ?
B1 C30 C31 C32 -178.78(17) . . . . ?
F11 C31 C32 F12 -0.3(3) . . . . ?
C30 C31 C32 F12 -179.33(16) . . . . ?
F11 C31 C32 C33 179.74(16) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
F12 C32 C33 F13 -1.9(3) . . . . ?
C31 C32 C33 F13 178.08(17) . . . . ?
F12 C32 C33 C34 179.83(17) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
F13 C33 C34 F14 -1.1(3) . . . . ?
C32 C33 C34 F14 177.21(16) . . . . ?
F13 C33 C34 C35 -178.07(16) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
F14 C34 C35 F15 0.4(2) . . . . ?
C33 C34 C35 F15 177.37(16) . . . . ?
F14 C34 C35 C30 -177.72(16) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C31 C30 C35 F15 -176.88(15) . . . . ?
B1 C30 C35 F15 0.5(3) . . . . ?
C31 C30 C35 C34 1.1(3) . . . . ?
B1 C30 C35 C34 178.52(17) . . . . ?
C41 C36 C37 F16 -176.23(14) . . . . ?
B1 C36 C37 F16 0.3(3) . . . . ?
C41 C36 C37 C38 3.8(2) . . . . ?
B1 C36 C37 C38 -179.70(16) . . . . ?
F16 C37 C38 F17 -0.9(2) . . . . ?
C36 C37 C38 F17 179.04(15) . . . . ?
F16 C37 C38 C39 178.66(15) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
F17 C38 C39 F18 -2.8(3) . . . . ?
C37 C38 C39 F18 177.63(16) . . . . ?
F17 C38 C39 C40 177.58(16) . . . . ?
C37 C38 C39 C40 -2.0(3) . . . . ?
F18 C39 C40 F19 2.4(3) . . . . ?
C38 C39 C40 F19 -177.95(15) . . . . ?
F18 C39 C40 C41 -177.08(16) . . . . ?
C38 C39 C40 C41 2.6(3) . . . . ?
F19 C40 C41 F20 -1.1(2) . . . . ?
C39 C40 C41 F20 178.35(15) . . . . ?
F19 C40 C41 C36 -179.30(15) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C37 C36 C41 F20 178.65(14) . . . . ?
B1 C36 C41 F20 1.8(2) . . . . ?
C37 C36 C41 C40 -3.2(2) . . . . ?
B1 C36 C41 C40 179.95(16) . . . . ?
C35 C30 B1 C36 -114.59(19) . . . . ?
C31 C30 B1 C36 62.7(2) . . . . ?
C35 C30 B1 C24 123.31(18) . . . . ?
C31 C30 B1 C24 -59.4(2) . . . . ?
C35 C30 B1 C18 7.8(3) . . . . ?
C31 C30 B1 C18 -174.88(16) . . . . ?
C37 C36 B1 C30 -109.96(19) . . . . ?
C41 C36 B1 C30 66.34(18) . . . . ?
C37 C36 B1 C24 11.1(2) . . . . ?
C41 C36 B1 C24 -172.65(15) . . . . ?
C37 C36 B1 C18 126.25(18) . . . . ?
C41 C36 B1 C18 -57.5(2) . . . . ?
C29 C24 B1 C30 -13.2(2) . . . . ?
C25 C24 B1 C30 172.72(15) . . . . ?
C29 C24 B1 C36 -129.30(18) . . . . ?
C25 C24 B1 C36 56.7(2) . . . . ?
C29 C24 B1 C18 109.54(18) . . . . ?
C25 C24 B1 C18 -64.49(19) . . . . ?
C19 C18 B1 C30 -130.23(19) . . . . ?
C23 C18 B1 C30 58.0(2) . . . . ?
C19 C18 B1 C36 -13.0(3) . . . . ?
C23 C18 B1 C36 175.24(15) . . . . ?
C19 C18 B1 C24 108.85(19) . . . . ?
C23 C18 B1 C24 -62.95(19) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_Bz2Fc[SbF6]
_database_code_depnum_ccdc_archive 'CCDC 2045755'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'Sb F6, C24 H18 Fe O2'
_chemical_formula_sum            'C24 H18 F6 Fe O2 Sb'
_chemical_formula_weight         629.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   7.7836(4)
_cell_length_b                   8.1200(5)
_cell_length_c                   9.8619(7)
_cell_angle_alpha                112.789(6)
_cell_angle_beta                 101.780(5)
_cell_angle_gamma                96.453(5)
_cell_volume                     549.74(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8727
_cell_measurement_theta_min      2.3900
_cell_measurement_theta_max      30.1850

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             309
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.949
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            9888
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2511
_reflns_number_gt                2454
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0174P)²+0.2995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2511
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.000000 0.500000 0.00955(8) Uani 1 2 d S . P . .
O1 O 0.64500(16) 0.23165(16) 0.89194(15) 0.0226(3) Uani 1 1 d . . . . .
Sb1 Sb 0.000000 0.500000 0.500000 0.01335(6) Uani 1 2 d S . P . .
F1 F -0.05685(15) 0.26458(14) 0.34169(13) 0.0301(3) Uani 1 1 d . . . . .
F2 F 0.07617(12) 0.40238(14) 0.64016(13) 0.0236(2) Uani 1 1 d . . . . .
F3 F 0.23325(12) 0.53551(17) 0.47923(16) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.44625(19) 0.2152(2) 0.67186(19) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.42256(18) 0.2496(2) 0.53892(19) 0.0124(3) Uani 1 1 d . . . . .
H2 H 0.487320 0.350497 0.531221 0.015 Uiso 1 1 calc R U . . .
C3 C 0.28605(19) 0.1076(2) 0.42034(19) 0.0142(3) Uani 1 1 d . . . . .
H3 H 0.243701 0.096435 0.319097 0.017 Uiso 1 1 calc R U . . .
C4 C 0.22320(19) -0.0152(2) 0.4784(2) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.130945 -0.122410 0.423120 0.019 Uiso 1 1 calc R U . . .
C5 C 0.32172(19) 0.0495(2) 0.6330(2) 0.0143(3) Uani 1 1 d . . . . .
H5 H 0.307775 -0.006946 0.699465 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5829(2) 0.3174(2) 0.82374(19) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.64033(19) 0.5190(2) 0.88383(18) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.7998(2) 0.6050(3) 1.0005(2) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.866023 0.535488 1.041268 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8610(2) 0.7919(3) 1.0563(2) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.971202 0.849933 1.133650 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7628(2) 0.8947(2) 1.0003(2) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.806477 1.022582 1.038001 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6012(2) 0.8114(2) 0.8897(2) 0.0200(3) Uani 1 1 d . . . . .
H11 H 0.531876 0.882795 0.854025 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5397(2) 0.6233(2) 0.83030(19) 0.0156(3) Uani 1 1 d . . . . .
H12 H 0.429122 0.566066 0.753348 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.0643(16) . ?
Fe1 C1 2.0643(16) 2_656 ?
Fe1 C5 2.0658(15) 2_656 ?
Fe1 C5 2.0659(15) . ?
Fe1 C2 2.0938(14) . ?
Fe1 C2 2.0938(14) 2_656 ?
Fe1 C4 2.1059(14) 2_656 ?
Fe1 C4 2.1059(14) . ?
Fe1 C3 2.1162(14) 2_656 ?
Fe1 C3 2.1162(14) . ?
O1 C6 1.2149(19) . ?
Sb1 F3 1.8712(9) 2_566 ?
Sb1 F3 1.8712(9) . ?
Sb1 F1 1.8717(11) 2_566 ?
Sb1 F1 1.8717(11) . ?
Sb1 F2 1.8736(9) 2_566 ?
Sb1 F2 1.8736(9) . ?
C1 C2 1.424(2) . ?
C1 C5 1.433(2) . ?
C1 C6 1.500(2) . ?
C2 C3 1.414(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.486(2) . ?
C7 C12 1.391(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 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
C1 Fe1 C1 180.0 . 2_656 ?
C1 Fe1 C5 139.41(6) . 2_656 ?
C1 Fe1 C5 40.59(6) 2_656 2_656 ?
C1 Fe1 C5 40.59(6) . . ?
C1 Fe1 C5 139.41(6) 2_656 . ?
C5 Fe1 C5 180.0 2_656 . ?
C1 Fe1 C2 40.03(6) . . ?
C1 Fe1 C2 139.97(6) 2_656 . ?
C5 Fe1 C2 112.84(6) 2_656 . ?
C5 Fe1 C2 67.16(6) . . ?
C1 Fe1 C2 139.97(6) . 2_656 ?
C1 Fe1 C2 40.03(6) 2_656 2_656 ?
C5 Fe1 C2 67.16(6) 2_656 2_656 ?
C5 Fe1 C2 112.84(6) . 2_656 ?
C2 Fe1 C2 180.0 . 2_656 ?
C1 Fe1 C4 112.94(6) . 2_656 ?
C1 Fe1 C4 67.06(6) 2_656 2_656 ?
C5 Fe1 C4 39.61(7) 2_656 2_656 ?
C5 Fe1 C4 140.39(7) . 2_656 ?
C2 Fe1 C4 113.76(6) . 2_656 ?
C2 Fe1 C4 66.24(6) 2_656 2_656 ?
C1 Fe1 C4 67.06(6) . . ?
C1 Fe1 C4 112.94(6) 2_656 . ?
C5 Fe1 C4 140.39(7) 2_656 . ?
C5 Fe1 C4 39.61(7) . . ?
C2 Fe1 C4 66.24(6) . . ?
C2 Fe1 C4 113.76(6) 2_656 . ?
C4 Fe1 C4 180.0 2_656 . ?
C1 Fe1 C3 113.30(6) . 2_656 ?
C1 Fe1 C3 66.70(6) 2_656 2_656 ?
C5 Fe1 C3 66.47(6) 2_656 2_656 ?
C5 Fe1 C3 113.53(6) . 2_656 ?
C2 Fe1 C3 140.76(6) . 2_656 ?
C2 Fe1 C3 39.24(6) 2_656 2_656 ?
C4 Fe1 C3 39.23(6) 2_656 2_656 ?
C4 Fe1 C3 140.77(6) . 2_656 ?
C1 Fe1 C3 66.70(6) . . ?
C1 Fe1 C3 113.30(6) 2_656 . ?
C5 Fe1 C3 113.53(6) 2_656 . ?
C5 Fe1 C3 66.47(6) . . ?
C2 Fe1 C3 39.24(6) . . ?
C2 Fe1 C3 140.76(6) 2_656 . ?
C4 Fe1 C3 140.76(6) 2_656 . ?
C4 Fe1 C3 39.24(6) . . ?
C3 Fe1 C3 180.0 2_656 . ?
F3 Sb1 F3 180.00(9) 2_566 . ?
F3 Sb1 F1 90.77(6) 2_566 2_566 ?
F3 Sb1 F1 89.22(6) . 2_566 ?
F3 Sb1 F1 89.22(6) 2_566 . ?
F3 Sb1 F1 90.78(5) . . ?
F1 Sb1 F1 180.0 2_566 . ?
F3 Sb1 F2 89.96(5) 2_566 2_566 ?
F3 Sb1 F2 90.04(5) . 2_566 ?
F1 Sb1 F2 89.33(5) 2_566 2_566 ?
F1 Sb1 F2 90.67(5) . 2_566 ?
F3 Sb1 F2 90.04(5) 2_566 . ?
F3 Sb1 F2 89.96(5) . . ?
F1 Sb1 F2 90.67(5) 2_566 . ?
F1 Sb1 F2 89.33(5) . . ?
F2 Sb1 F2 180.0 2_566 . ?
C2 C1 C5 107.32(14) . . ?
C2 C1 C6 129.01(13) . . ?
C5 C1 C6 123.48(14) . . ?
C2 C1 Fe1 71.10(9) . . ?
C5 C1 Fe1 69.76(9) . . ?
C6 C1 Fe1 120.56(10) . . ?
C3 C2 C1 108.24(13) . . ?
C3 C2 Fe1 71.24(8) . . ?
C1 C2 Fe1 68.87(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 108.28(14) . . ?
C2 C3 Fe1 69.52(8) . . ?
C4 C3 Fe1 69.99(8) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 108.12(13) . . ?
C5 C4 Fe1 68.67(8) . . ?
C3 C4 Fe1 70.78(8) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 108.05(13) . . ?
C4 C5 Fe1 71.72(9) . . ?
C1 C5 Fe1 69.65(9) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 124.3 . . ?
O1 C6 C7 122.33(15) . . ?
O1 C6 C1 118.75(14) . . ?
C7 C6 C1 118.91(13) . . ?
C12 C7 C8 119.67(15) . . ?
C12 C7 C6 122.41(14) . . ?
C8 C7 C6 117.91(14) . . ?
C9 C8 C7 119.74(16) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.42(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.00(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.23(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.85(15) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.04(17) . . . . ?
C6 C1 C2 C3 175.11(14) . . . . ?
Fe1 C1 C2 C3 60.64(10) . . . . ?
C5 C1 C2 Fe1 -60.67(10) . . . . ?
C6 C1 C2 Fe1 114.47(15) . . . . ?
C1 C2 C3 C4 0.31(17) . . . . ?
Fe1 C2 C3 C4 59.47(11) . . . . ?
C1 C2 C3 Fe1 -59.15(10) . . . . ?
C2 C3 C4 C5 -0.47(17) . . . . ?
Fe1 C3 C4 C5 58.70(10) . . . . ?
C2 C3 C4 Fe1 -59.18(10) . . . . ?
C3 C4 C5 C1 0.45(17) . . . . ?
Fe1 C4 C5 C1 60.47(10) . . . . ?
C3 C4 C5 Fe1 -60.02(11) . . . . ?
C2 C1 C5 C4 -0.26(17) . . . . ?
C6 C1 C5 C4 -175.73(13) . . . . ?
Fe1 C1 C5 C4 -61.79(11) . . . . ?
C2 C1 C5 Fe1 61.53(10) . . . . ?
C6 C1 C5 Fe1 -113.94(14) . . . . ?
C2 C1 C6 O1 -143.10(16) . . . . ?
C5 C1 C6 O1 31.3(2) . . . . ?
Fe1 C1 C6 O1 -53.44(18) . . . . ?
C2 C1 C6 C7 35.6(2) . . . . ?
C5 C1 C6 C7 -149.99(14) . . . . ?
Fe1 C1 C6 C7 125.24(12) . . . . ?
O1 C6 C7 C12 -162.35(16) . . . . ?
C1 C6 C7 C12 19.0(2) . . . . ?
O1 C6 C7 C8 16.3(2) . . . . ?
C1 C6 C7 C8 -162.29(15) . . . . ?
C12 C7 C8 C9 -3.3(3) . . . . ?
C6 C7 C8 C9 177.99(16) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C8 C7 C12 C11 2.1(2) . . . . ?
C6 C7 C12 C11 -179.29(15) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_Br2FcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045753'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C10 H8 Br2 Fe'
_chemical_formula_sum            'C34 H8 B Br2 F20 Fe'
_chemical_formula_weight         1022.88

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.4399(13)
_cell_length_b                   13.3339(7)
_cell_length_c                   15.7029(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.482(6)
_cell_angle_gamma                90
_cell_volume                     3231.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3558
_cell_measurement_theta_min      2.4000
_cell_measurement_theta_max      23.9920

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    3.085
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.945
_oxdiff_exptl_absorpt_empirical_full_max 1.039
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            26472
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         25.497
_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             6002
_reflns_number_gt                3810
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24989(5) 0.35570(4) 1.09625(4) 0.01830(18) Uani 1 1 d . . . . .
Br1 Br 0.17597(4) 0.23942(3) 1.28363(3) 0.02601(15) Uani 1 1 d . . . . .
Br2 Br 0.15286(4) 0.51764(4) 1.24577(3) 0.03391(16) Uani 1 1 d . . . . .
F1 F 0.37376(17) 0.37689(17) 0.88280(15) 0.0224(7) Uani 1 1 d . . . . .
F2 F 0.41326(19) 0.18548(18) 0.89484(17) 0.0294(7) Uani 1 1 d . . . . .
F3 F 0.46845(18) 0.08155(18) 0.75748(18) 0.0337(8) Uani 1 1 d . . . . .
F4 F 0.48805(19) 0.17922(18) 0.60625(17) 0.0315(7) Uani 1 1 d . . . . .
F5 F 0.44766(18) 0.37143(18) 0.59163(15) 0.0235(7) Uani 1 1 d . . . . .
F6 F 0.57207(17) 0.47383(18) 0.68610(16) 0.0235(7) Uani 1 1 d . . . . .
F7 F 0.67435(19) 0.60856(19) 0.61905(17) 0.0309(7) Uani 1 1 d . . . . .
F8 F 0.61201(19) 0.79058(19) 0.56730(17) 0.0343(8) Uani 1 1 d . . . . .
F9 F 0.43995(19) 0.83143(18) 0.58236(16) 0.0298(7) Uani 1 1 d . . . . .
F10 F 0.33492(18) 0.69687(18) 0.65050(15) 0.0227(7) Uani 1 1 d . . . . .
F11 F 0.22372(17) 0.41665(18) 0.79159(15) 0.0211(6) Uani 1 1 d . . . . .
F12 F 0.07441(18) 0.36906(18) 0.71312(16) 0.0274(7) Uani 1 1 d . . . . .
F13 F 0.04904(19) 0.40899(19) 0.54448(17) 0.0284(7) Uani 1 1 d . . . . .
F14 F 0.17969(19) 0.49137(18) 0.45457(16) 0.0276(7) Uani 1 1 d . . . . .
F15 F 0.33137(17) 0.53336(17) 0.52972(15) 0.0211(7) Uani 1 1 d . . . . .
F16 F 0.50761(17) 0.52617(18) 0.85378(15) 0.0220(6) Uani 1 1 d . . . . .
F17 F 0.50001(18) 0.63520(19) 0.99479(16) 0.0260(7) Uani 1 1 d . . . . .
F18 F 0.35635(18) 0.74384(18) 1.02910(15) 0.0274(7) Uani 1 1 d . . . . .
F19 F 0.21849(18) 0.73845(18) 0.91756(15) 0.0258(7) Uani 1 1 d . . . . .
F20 F 0.22249(18) 0.62900(18) 0.77824(16) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.2324(3) 0.2331(3) 1.1797(3) 0.0203(12) Uani 1 1 d . . . . .
C2 C 0.3205(3) 0.2523(3) 1.1694(3) 0.0210(12) Uani 1 1 d . . . . .
H2 H 0.361561 0.269818 1.212988 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3370(3) 0.2408(3) 1.0817(3) 0.0228(12) Uani 1 1 d . . . . .
H3 H 0.391702 0.248016 1.056077 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2575(3) 0.2166(3) 1.0386(3) 0.0223(12) Uani 1 1 d . . . . .
H4 H 0.249847 0.205273 0.979203 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1914(3) 0.2124(3) 1.1002(3) 0.0192(12) Uani 1 1 d . . . . .
H5 H 0.131743 0.198354 1.089888 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2038(3) 0.4956(3) 1.1417(3) 0.0223(12) Uani 1 1 d . . . . .
C7 C 0.2921(3) 0.4999(3) 1.1274(3) 0.0226(12) Uani 1 1 d . . . . .
H7 H 0.336155 0.515474 1.168667 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3051(4) 0.4772(3) 1.0409(3) 0.0290(14) Uani 1 1 d . . . . .
H8 H 0.359365 0.475024 1.013690 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2235(4) 0.4583(3) 1.0019(3) 0.0308(14) Uani 1 1 d . . . . .
H9 H 0.213090 0.441678 0.943707 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1592(4) 0.4687(3) 1.0653(3) 0.0245(13) Uani 1 1 d . . . . .
H10 H 0.098485 0.459329 1.057536 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4125(3) 0.3871(3) 0.7376(3) 0.0157(11) Uani 1 1 d . . . . .
C12 C 0.4046(3) 0.3333(3) 0.8113(3) 0.0188(11) Uani 1 1 d . . . . .
C13 C 0.4243(3) 0.2327(3) 0.8199(3) 0.0212(12) Uani 1 1 d . . . . .
C14 C 0.4522(3) 0.1803(3) 0.7513(3) 0.0224(12) Uani 1 1 d . . . . .
C15 C 0.4608(3) 0.2296(3) 0.6757(3) 0.0238(12) Uani 1 1 d . . . . .
C16 C 0.4405(3) 0.3300(3) 0.6701(3) 0.0176(11) Uani 1 1 d . . . . .
C17 C 0.4460(3) 0.5760(3) 0.6693(3) 0.0158(11) Uani 1 1 d . . . . .
C18 C 0.5335(3) 0.5604(3) 0.6596(3) 0.0201(12) Uani 1 1 d . . . . .
C19 C 0.5897(3) 0.6296(3) 0.6258(3) 0.0220(12) Uani 1 1 d . . . . .
C20 C 0.5585(4) 0.7215(4) 0.5993(3) 0.0251(13) Uani 1 1 d . . . . .
C21 C 0.4726(4) 0.7416(3) 0.6077(3) 0.0217(12) Uani 1 1 d . . . . .
C22 C 0.4195(3) 0.6706(3) 0.6427(3) 0.0188(12) Uani 1 1 d . . . . .
C23 C 0.2852(3) 0.4813(3) 0.6664(3) 0.0153(11) Uani 1 1 d . . . . .
C24 C 0.2160(3) 0.4370(3) 0.7066(3) 0.0174(11) Uani 1 1 d . . . . .
C25 C 0.1386(3) 0.4121(3) 0.6684(3) 0.0202(12) Uani 1 1 d . . . . .
C26 C 0.1249(3) 0.4319(3) 0.5834(3) 0.0178(11) Uani 1 1 d . . . . .
C27 C 0.1908(3) 0.4731(3) 0.5385(3) 0.0203(12) Uani 1 1 d . . . . .
C28 C 0.2685(3) 0.4962(3) 0.5795(3) 0.0174(11) Uani 1 1 d . . . . .
C29 C 0.3645(3) 0.5679(3) 0.8081(3) 0.0143(11) Uani 1 1 d . . . . .
C30 C 0.4330(3) 0.5771(3) 0.8662(3) 0.0166(11) Uani 1 1 d . . . . .
C31 C 0.4318(3) 0.6346(3) 0.9392(3) 0.0176(11) Uani 1 1 d . . . . .
C32 C 0.3592(3) 0.6891(3) 0.9569(3) 0.0179(12) Uani 1 1 d . . . . .
C33 C 0.2905(3) 0.6856(3) 0.9017(3) 0.0164(11) Uani 1 1 d . . . . .
C34 C 0.2940(3) 0.6258(3) 0.8291(3) 0.0166(11) Uani 1 1 d . . . . .
B1 B 0.3773(4) 0.5027(4) 0.7196(3) 0.0167(13) 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
Fe1 C8 2.036(5) . ?
Fe1 C9 2.050(5) . ?
Fe1 C3 2.055(5) . ?
Fe1 C4 2.068(4) . ?
Fe1 C2 2.084(5) . ?
Fe1 C7 2.085(4) . ?
Fe1 C10 2.105(5) . ?
Fe1 C5 2.115(4) . ?
Fe1 C1 2.116(4) . ?
Fe1 C6 2.126(4) . ?
Br1 C1 1.872(5) . ?
Br2 C6 1.855(5) . ?
F1 C12 1.361(5) . ?
F2 C13 1.350(5) . ?
F3 C14 1.344(5) . ?
F4 C15 1.357(5) . ?
F5 C16 1.357(5) . ?
F6 C18 1.359(5) . ?
F7 C19 1.343(5) . ?
F8 C20 1.343(5) . ?
F9 C21 1.355(5) . ?
F10 C22 1.360(5) . ?
F11 C24 1.364(5) . ?
F12 C25 1.356(5) . ?
F13 C26 1.343(5) . ?
F14 C27 1.346(5) . ?
F15 C28 1.355(5) . ?
F16 C30 1.356(5) . ?
F17 C31 1.350(5) . ?
F18 C32 1.351(5) . ?
F19 C33 1.346(5) . ?
F20 C34 1.347(5) . ?
C1 C2 1.399(7) . ?
C1 C5 1.411(6) . ?
C2 C3 1.414(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.390(7) . ?
C6 C10 1.414(6) . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.431(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.368(6) . ?
C11 C16 1.383(6) . ?
C11 B1 1.657(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.363(6) . ?
C14 C15 1.366(6) . ?
C15 C16 1.377(6) . ?
C17 C18 1.379(6) . ?
C17 C22 1.387(6) . ?
C17 B1 1.657(7) . ?
C18 C19 1.382(7) . ?
C19 C20 1.377(7) . ?
C20 C21 1.362(7) . ?
C21 C22 1.378(6) . ?
C23 C24 1.387(6) . ?
C23 C28 1.395(6) . ?
C23 B1 1.655(7) . ?
C24 C25 1.364(7) . ?
C25 C26 1.372(6) . ?
C26 C27 1.368(6) . ?
C27 C28 1.383(7) . ?
C29 C34 1.380(6) . ?
C29 C30 1.384(6) . ?
C29 B1 1.656(6) . ?
C30 C31 1.379(6) . ?
C31 C32 1.370(6) . ?
C32 C33 1.354(6) . ?
C33 C34 1.393(6) . ?

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
C8 Fe1 C9 40.3(2) . . ?
C8 Fe1 C3 105.3(2) . . ?
C9 Fe1 C3 122.4(2) . . ?
C8 Fe1 C4 119.83(19) . . ?
C9 Fe1 C4 107.16(19) . . ?
C3 Fe1 C4 40.39(19) . . ?
C8 Fe1 C2 122.9(2) . . ?
C9 Fe1 C2 158.6(2) . . ?
C3 Fe1 C2 39.95(18) . . ?
C4 Fe1 C2 67.23(19) . . ?
C8 Fe1 C7 40.03(18) . . ?
C9 Fe1 C7 67.0(2) . . ?
C3 Fe1 C7 120.8(2) . . ?
C4 Fe1 C7 155.3(2) . . ?
C2 Fe1 C7 108.95(19) . . ?
C8 Fe1 C10 67.4(2) . . ?
C9 Fe1 C10 40.27(19) . . ?
C3 Fe1 C10 160.25(19) . . ?
C4 Fe1 C10 125.9(2) . . ?
C2 Fe1 C10 159.41(19) . . ?
C7 Fe1 C10 66.2(2) . . ?
C8 Fe1 C5 156.24(19) . . ?
C9 Fe1 C5 123.2(2) . . ?
C3 Fe1 C5 67.10(19) . . ?
C4 Fe1 C5 39.81(17) . . ?
C2 Fe1 C5 66.66(19) . . ?
C7 Fe1 C5 163.27(18) . . ?
C10 Fe1 C5 111.8(2) . . ?
C8 Fe1 C1 160.1(2) . . ?
C9 Fe1 C1 159.5(2) . . ?
C3 Fe1 C1 65.63(18) . . ?
C4 Fe1 C1 65.65(17) . . ?
C2 Fe1 C1 38.89(18) . . ?
C7 Fe1 C1 127.70(19) . . ?
C10 Fe1 C1 126.9(2) . . ?
C5 Fe1 C1 38.95(17) . . ?
C8 Fe1 C6 65.98(19) . . ?
C9 Fe1 C6 66.11(18) . . ?
C3 Fe1 C6 156.5(2) . . ?
C4 Fe1 C6 163.1(2) . . ?
C2 Fe1 C6 124.77(18) . . ?
C7 Fe1 C6 38.52(18) . . ?
C10 Fe1 C6 39.04(18) . . ?
C5 Fe1 C6 129.48(19) . . ?
C1 Fe1 C6 114.87(17) . . ?
C2 C1 C5 110.4(4) . . ?
C2 C1 Br1 124.6(4) . . ?
C5 C1 Br1 124.9(4) . . ?
C2 C1 Fe1 69.3(3) . . ?
C5 C1 Fe1 70.5(2) . . ?
Br1 C1 Fe1 125.1(2) . . ?
C1 C2 C3 107.0(4) . . ?
C1 C2 Fe1 71.8(3) . . ?
C3 C2 Fe1 68.9(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe1 C2 H2 124.4 . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 Fe1 71.1(3) . . ?
C4 C3 Fe1 70.3(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 124.3 . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 Fe1 69.3(3) . . ?
C5 C4 Fe1 71.9(2) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 124.4 . . ?
C1 C5 C4 106.2(4) . . ?
C1 C5 Fe1 70.6(2) . . ?
C4 C5 Fe1 68.3(2) . . ?
C1 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 109.4(4) . . ?
C7 C6 Br2 125.2(4) . . ?
C10 C6 Br2 125.4(4) . . ?
C7 C6 Fe1 69.1(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
Br2 C6 Fe1 126.0(2) . . ?
C6 C7 C8 108.1(5) . . ?
C6 C7 Fe1 72.4(3) . . ?
C8 C7 Fe1 68.1(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.1 . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 Fe1 70.4(3) . . ?
C7 C8 Fe1 71.8(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 123.5 . . ?
C8 C9 C10 108.1(5) . . ?
C8 C9 Fe1 69.3(3) . . ?
C10 C9 Fe1 71.9(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 124.4 . . ?
C6 C10 C9 106.4(5) . . ?
C6 C10 Fe1 71.3(3) . . ?
C9 C10 Fe1 67.8(3) . . ?
C6 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C16 113.3(4) . . ?
C12 C11 B1 126.6(4) . . ?
C16 C11 B1 119.2(4) . . ?
F1 C12 C11 121.0(4) . . ?
F1 C12 C13 114.5(4) . . ?
C11 C12 C13 124.5(4) . . ?
F2 C13 C14 120.0(4) . . ?
F2 C13 C12 120.4(4) . . ?
C14 C13 C12 119.6(4) . . ?
F3 C14 C13 120.5(4) . . ?
F3 C14 C15 120.9(4) . . ?
C13 C14 C15 118.6(4) . . ?
F4 C15 C14 119.9(4) . . ?
F4 C15 C16 120.3(4) . . ?
C14 C15 C16 119.8(4) . . ?
F5 C16 C15 115.5(4) . . ?
F5 C16 C11 120.4(4) . . ?
C15 C16 C11 124.1(4) . . ?
C18 C17 C22 112.7(4) . . ?
C18 C17 B1 127.2(4) . . ?
C22 C17 B1 119.5(4) . . ?
F6 C18 C17 121.1(4) . . ?
F6 C18 C19 114.2(5) . . ?
C17 C18 C19 124.6(4) . . ?
F7 C19 C20 119.7(4) . . ?
F7 C19 C18 120.9(4) . . ?
C20 C19 C18 119.5(5) . . ?
F8 C20 C21 120.7(4) . . ?
F8 C20 C19 120.6(5) . . ?
C21 C20 C19 118.7(5) . . ?
F9 C21 C20 120.1(4) . . ?
F9 C21 C22 120.2(5) . . ?
C20 C21 C22 119.7(5) . . ?
F10 C22 C21 116.2(4) . . ?
F10 C22 C17 118.9(4) . . ?
C21 C22 C17 124.8(5) . . ?
C24 C23 C28 112.4(4) . . ?
C24 C23 B1 120.4(4) . . ?
C28 C23 B1 127.1(4) . . ?
C25 C24 F11 115.8(4) . . ?
C25 C24 C23 125.5(4) . . ?
F11 C24 C23 118.8(4) . . ?
F12 C25 C24 121.3(4) . . ?
F12 C25 C26 119.3(5) . . ?
C24 C25 C26 119.4(5) . . ?
F13 C26 C27 120.5(4) . . ?
F13 C26 C25 120.6(4) . . ?
C27 C26 C25 118.8(5) . . ?
F14 C27 C26 120.1(5) . . ?
F14 C27 C28 120.2(4) . . ?
C26 C27 C28 119.8(4) . . ?
F15 C28 C27 116.0(4) . . ?
F15 C28 C23 120.0(4) . . ?
C27 C28 C23 124.0(5) . . ?
C34 C29 C30 112.8(4) . . ?
C34 C29 B1 127.3(4) . . ?
C30 C29 B1 119.6(4) . . ?
F16 C30 C31 115.3(4) . . ?
F16 C30 C29 119.9(4) . . ?
C31 C30 C29 124.8(5) . . ?
F17 C31 C32 119.6(4) . . ?
F17 C31 C30 121.0(4) . . ?
C32 C31 C30 119.4(5) . . ?
F18 C32 C33 120.9(5) . . ?
F18 C32 C31 120.1(4) . . ?
C33 C32 C31 118.9(4) . . ?
F19 C33 C32 120.1(4) . . ?
F19 C33 C34 120.1(4) . . ?
C32 C33 C34 119.8(5) . . ?
F20 C34 C29 121.0(4) . . ?
F20 C34 C33 114.7(4) . . ?
C29 C34 C33 124.2(5) . . ?
C23 B1 C29 113.2(4) . . ?
C23 B1 C11 101.5(3) . . ?
C29 B1 C11 113.0(4) . . ?
C23 B1 C17 114.4(4) . . ?
C29 B1 C17 100.5(3) . . ?
C11 B1 C17 114.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.7(5) . . . . ?
Br1 C1 C2 C3 -179.3(3) . . . . ?
Fe1 C1 C2 C3 -60.2(3) . . . . ?
C5 C1 C2 Fe1 58.6(3) . . . . ?
Br1 C1 C2 Fe1 -119.1(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
Fe1 C2 C3 C4 -60.8(3) . . . . ?
C1 C2 C3 Fe1 62.1(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
Fe1 C3 C4 C5 -61.8(3) . . . . ?
C2 C3 C4 Fe1 61.3(3) . . . . ?
C2 C1 C5 C4 1.4(5) . . . . ?
Br1 C1 C5 C4 179.0(3) . . . . ?
Fe1 C1 C5 C4 59.3(3) . . . . ?
C2 C1 C5 Fe1 -57.9(3) . . . . ?
Br1 C1 C5 Fe1 119.8(3) . . . . ?
C3 C4 C5 C1 -0.6(5) . . . . ?
Fe1 C4 C5 C1 -60.7(3) . . . . ?
C3 C4 C5 Fe1 60.2(3) . . . . ?
C10 C6 C7 C8 0.9(5) . . . . ?
Br2 C6 C7 C8 179.1(3) . . . . ?
Fe1 C6 C7 C8 59.0(3) . . . . ?
C10 C6 C7 Fe1 -58.1(3) . . . . ?
Br2 C6 C7 Fe1 120.1(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
Fe1 C7 C8 C9 61.4(3) . . . . ?
C6 C7 C8 Fe1 -61.6(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
Fe1 C8 C9 C10 61.9(3) . . . . ?
C7 C8 C9 Fe1 -62.3(3) . . . . ?
C7 C6 C10 C9 -1.1(5) . . . . ?
Br2 C6 C10 C9 -179.3(3) . . . . ?
Fe1 C6 C10 C9 -58.9(3) . . . . ?
C7 C6 C10 Fe1 57.8(3) . . . . ?
Br2 C6 C10 Fe1 -120.4(3) . . . . ?
C8 C9 C10 C6 1.0(5) . . . . ?
Fe1 C9 C10 C6 61.2(3) . . . . ?
C8 C9 C10 Fe1 -60.2(3) . . . . ?
C16 C11 C12 F1 -176.8(4) . . . . ?
B1 C11 C12 F1 -7.5(7) . . . . ?
C16 C11 C12 C13 1.6(7) . . . . ?
B1 C11 C12 C13 170.8(5) . . . . ?
F1 C12 C13 F2 -0.5(7) . . . . ?
C11 C12 C13 F2 -179.0(4) . . . . ?
F1 C12 C13 C14 177.2(4) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
F2 C13 C14 F3 0.3(7) . . . . ?
C12 C13 C14 F3 -177.4(4) . . . . ?
F2 C13 C14 C15 178.5(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
F3 C14 C15 F4 -1.5(7) . . . . ?
C13 C14 C15 F4 -179.7(4) . . . . ?
F3 C14 C15 C16 177.4(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
F4 C15 C16 F5 1.6(7) . . . . ?
C14 C15 C16 F5 -177.4(4) . . . . ?
F4 C15 C16 C11 -179.9(4) . . . . ?
C14 C15 C16 C11 1.2(8) . . . . ?
C12 C11 C16 F5 176.9(4) . . . . ?
B1 C11 C16 F5 6.8(7) . . . . ?
C12 C11 C16 C15 -1.5(7) . . . . ?
B1 C11 C16 C15 -171.7(5) . . . . ?
C22 C17 C18 F6 176.7(4) . . . . ?
B1 C17 C18 F6 5.7(7) . . . . ?
C22 C17 C18 C19 -1.0(7) . . . . ?
B1 C17 C18 C19 -172.0(4) . . . . ?
F6 C18 C19 F7 1.7(6) . . . . ?
C17 C18 C19 F7 179.5(4) . . . . ?
F6 C18 C19 C20 -177.9(4) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
F7 C19 C20 F8 -0.4(7) . . . . ?
C18 C19 C20 F8 179.1(4) . . . . ?
F7 C19 C20 C21 -179.2(4) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
F8 C20 C21 F9 1.1(7) . . . . ?
C19 C20 C21 F9 179.9(4) . . . . ?
F8 C20 C21 C22 -178.3(4) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
F9 C21 C22 F10 -0.6(6) . . . . ?
C20 C21 C22 F10 178.8(4) . . . . ?
F9 C21 C22 C17 178.9(4) . . . . ?
C20 C21 C22 C17 -1.7(7) . . . . ?
C18 C17 C22 F10 -178.6(4) . . . . ?
B1 C17 C22 F10 -6.9(6) . . . . ?
C18 C17 C22 C21 1.9(7) . . . . ?
B1 C17 C22 C21 173.6(4) . . . . ?
C28 C23 C24 C25 -1.6(6) . . . . ?
B1 C23 C24 C25 -177.1(4) . . . . ?
C28 C23 C24 F11 179.1(3) . . . . ?
B1 C23 C24 F11 3.6(6) . . . . ?
F11 C24 C25 F12 -0.5(6) . . . . ?
C23 C24 C25 F12 -179.9(4) . . . . ?
F11 C24 C25 C26 178.7(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
F12 C25 C26 F13 -0.2(6) . . . . ?
C24 C25 C26 F13 -179.4(4) . . . . ?
F12 C25 C26 C27 -178.5(4) . . . . ?
C24 C25 C26 C27 2.3(6) . . . . ?
F13 C26 C27 F14 0.3(6) . . . . ?
C25 C26 C27 F14 178.6(4) . . . . ?
F13 C26 C27 C28 -179.9(4) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
F14 C27 C28 F15 -2.5(6) . . . . ?
C26 C27 C28 F15 177.7(4) . . . . ?
F14 C27 C28 C23 179.0(4) . . . . ?
C26 C27 C28 C23 -0.8(7) . . . . ?
C24 C23 C28 F15 -176.1(4) . . . . ?
B1 C23 C28 F15 -1.0(6) . . . . ?
C24 C23 C28 C27 2.3(6) . . . . ?
B1 C23 C28 C27 177.5(4) . . . . ?
C34 C29 C30 F16 -178.9(4) . . . . ?
B1 C29 C30 F16 -5.4(6) . . . . ?
C34 C29 C30 C31 2.0(6) . . . . ?
B1 C29 C30 C31 175.6(4) . . . . ?
F16 C30 C31 F17 -2.6(6) . . . . ?
C29 C30 C31 F17 176.5(4) . . . . ?
F16 C30 C31 C32 179.7(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
F17 C31 C32 F18 0.7(6) . . . . ?
C30 C31 C32 F18 178.4(4) . . . . ?
F17 C31 C32 C33 -178.2(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
F18 C32 C33 F19 1.2(6) . . . . ?
C31 C32 C33 F19 -180.0(4) . . . . ?
F18 C32 C33 C34 -177.8(4) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C30 C29 C34 F20 177.7(4) . . . . ?
B1 C29 C34 F20 4.7(7) . . . . ?
C30 C29 C34 C33 -1.3(6) . . . . ?
B1 C29 C34 C33 -174.3(4) . . . . ?
F19 C33 C34 F20 1.9(6) . . . . ?
C32 C33 C34 F20 -179.2(4) . . . . ?
F19 C33 C34 C29 -179.1(4) . . . . ?
C32 C33 C34 C29 -0.2(7) . . . . ?
C24 C23 B1 C29 -53.8(5) . . . . ?
C28 C23 B1 C29 131.4(4) . . . . ?
C24 C23 B1 C11 67.6(5) . . . . ?
C28 C23 B1 C11 -107.2(5) . . . . ?
C24 C23 B1 C17 -168.1(4) . . . . ?
C28 C23 B1 C17 17.0(6) . . . . ?
C34 C29 B1 C23 -18.3(6) . . . . ?
C30 C29 B1 C23 169.2(4) . . . . ?
C34 C29 B1 C11 -133.0(5) . . . . ?
C30 C29 B1 C11 54.5(6) . . . . ?
C34 C29 B1 C17 104.2(5) . . . . ?
C30 C29 B1 C17 -68.3(5) . . . . ?
C12 C11 B1 C23 -99.0(5) . . . . ?
C16 C11 B1 C23 69.6(5) . . . . ?
C12 C11 B1 C29 22.5(7) . . . . ?
C16 C11 B1 C29 -168.8(4) . . . . ?
C12 C11 B1 C17 137.0(5) . . . . ?
C16 C11 B1 C17 -54.3(6) . . . . ?
C18 C17 B1 C23 -133.5(5) . . . . ?
C22 C17 B1 C23 56.1(5) . . . . ?
C18 C17 B1 C29 104.9(5) . . . . ?
C22 C17 B1 C29 -65.5(5) . . . . ?
C18 C17 B1 C11 -16.6(7) . . . . ?
C22 C17 B1 C11 172.9(4) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_AcFcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045751'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C12 H12 Fe O'
_chemical_formula_sum            'C36 H12 B F20 Fe O'
_chemical_formula_weight         907.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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                   8.5444(3)
_cell_length_b                   12.5527(5)
_cell_length_c                   16.3063(6)
_cell_angle_alpha                73.244(3)
_cell_angle_beta                 88.652(3)
_cell_angle_gamma                73.301(4)
_cell_volume                     1600.70(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7322
_cell_measurement_theta_min      2.4720
_cell_measurement_theta_max      27.4240

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.97076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.974
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            25753
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         25.497
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5955
_reflns_number_gt                4720
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0246P)²+0.8380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5955
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25296(4) 0.33288(3) 0.22560(2) 0.01624(9) Uani 1 1 d . . . . .
O1 O -0.1337(2) 0.42559(17) 0.06869(11) 0.0377(5) Uani 1 1 d . . . . .
F1 F 0.43532(15) 0.97697(11) 0.16133(8) 0.0191(3) Uani 1 1 d . . . . .
F2 F 0.31665(16) 1.00534(11) 0.00445(8) 0.0233(3) Uani 1 1 d . . . . .
F3 F 0.36124(17) 0.81757(12) -0.05588(8) 0.0292(3) Uani 1 1 d . . . . .
F4 F 0.52913(16) 0.60351(11) 0.04412(8) 0.0228(3) Uani 1 1 d . . . . .
F5 F 0.64504(16) 0.57088(11) 0.20142(8) 0.0205(3) Uani 1 1 d . . . . .
F6 F 0.25235(15) 0.84531(11) 0.27155(8) 0.0210(3) Uani 1 1 d . . . . .
F7 F 0.06501(16) 0.92289(12) 0.38540(8) 0.0268(3) Uani 1 1 d . . . . .
F8 F 0.20021(18) 0.93379(13) 0.53185(9) 0.0342(4) Uani 1 1 d . . . . .
F9 F 0.53179(17) 0.87204(12) 0.55674(8) 0.0281(3) Uani 1 1 d . . . . .
F10 F 0.72372(15) 0.80345(11) 0.43914(8) 0.0207(3) Uani 1 1 d . . . . .
F11 F 0.46366(15) 0.60025(11) 0.35361(8) 0.0197(3) Uani 1 1 d . . . . .
F12 F 0.58500(17) 0.38258(11) 0.45317(8) 0.0265(3) Uani 1 1 d . . . . .
F13 F 0.91496(17) 0.28983(11) 0.49270(8) 0.0280(3) Uani 1 1 d . . . . .
F14 F 1.11575(16) 0.42516(11) 0.43554(8) 0.0232(3) Uani 1 1 d . . . . .
F15 F 0.99738(15) 0.64493(11) 0.34546(8) 0.0209(3) Uani 1 1 d . . . . .
F16 F 0.63249(16) 1.01090(11) 0.29888(8) 0.0217(3) Uani 1 1 d . . . . .
F17 F 0.82705(17) 1.13069(11) 0.21952(9) 0.0258(3) Uani 1 1 d . . . . .
F18 F 1.05361(17) 1.04700(12) 0.11601(9) 0.0295(3) Uani 1 1 d . . . . .
F19 F 1.08356(16) 0.83286(13) 0.09702(9) 0.0286(3) Uani 1 1 d . . . . .
F20 F 0.89399(15) 0.70724(11) 0.17889(8) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.0723(3) 0.2911(2) 0.16973(14) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.0144(3) 0.3223(2) 0.24480(14) 0.0206(5) Uani 1 1 d . . . . .
H2 H -0.077622 0.385268 0.246921 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1189(3) 0.2424(2) 0.31557(15) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.108645 0.242399 0.373711 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2409(3) 0.1629(2) 0.28541(15) 0.0238(6) Uani 1 1 d . . . . .
H4 H 0.326950 0.100371 0.319605 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2131(3) 0.1920(2) 0.19578(15) 0.0208(5) Uani 1 1 d . . . . .
H5 H 0.277096 0.152531 0.159065 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3238(3) 0.4633(2) 0.13785(16) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.280424 0.497291 0.080000 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2621(3) 0.5015(2) 0.20847(18) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.170077 0.566465 0.206557 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3606(3) 0.4267(2) 0.28266(17) 0.0278(6) Uani 1 1 d . . . . .
H8 H 0.346249 0.432196 0.339394 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4836(3) 0.3426(2) 0.25770(15) 0.0242(6) Uani 1 1 d . . . . .
H9 H 0.567015 0.281109 0.294681 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4617(3) 0.3652(2) 0.16852(16) 0.0252(6) Uani 1 1 d . . . . .
H10 H 0.528309 0.321984 0.134692 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0034(3) 0.3510(2) 0.08014(15) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.0870(3) 0.3134(2) 0.00907(15) 0.0312(6) Uani 1 1 d . . . . .
H12A H 0.092858 0.232158 0.015727 0.047 Uiso 1 1 calc R U . . .
H12B H 0.197993 0.320472 0.010935 0.047 Uiso 1 1 calc R U . . .
H12C H 0.029425 0.362778 -0.046134 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5426(3) 0.77235(19) 0.19203(13) 0.0134(5) Uani 1 1 d . . . . .
C14 C 0.4584(3) 0.87969(19) 0.13592(14) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.3968(3) 0.89755(19) 0.05454(14) 0.0164(5) Uani 1 1 d . . . . .
C16 C 0.4194(3) 0.8040(2) 0.02388(13) 0.0174(5) Uani 1 1 d . . . . .
C17 C 0.5026(3) 0.6954(2) 0.07511(14) 0.0169(5) Uani 1 1 d . . . . .
C18 C 0.5614(3) 0.68163(19) 0.15718(14) 0.0148(5) Uani 1 1 d . . . . .
C19 C 0.4995(3) 0.82317(18) 0.34747(13) 0.0138(5) Uani 1 1 d . . . . .
C20 C 0.3300(3) 0.85334(19) 0.34001(13) 0.0155(5) Uani 1 1 d . . . . .
C21 C 0.2285(3) 0.89213(19) 0.39909(14) 0.0180(5) Uani 1 1 d . . . . .
C22 C 0.2960(3) 0.8987(2) 0.47251(14) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.4636(3) 0.86753(19) 0.48435(14) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.5597(3) 0.83171(19) 0.42336(14) 0.0162(5) Uani 1 1 d . . . . .
C25 C 0.7222(3) 0.63558(19) 0.34176(13) 0.0151(5) Uani 1 1 d . . . . .
C26 C 0.6269(3) 0.5614(2) 0.37419(14) 0.0164(5) Uani 1 1 d . . . . .
C27 C 0.6869(3) 0.4480(2) 0.42485(14) 0.0197(5) Uani 1 1 d . . . . .
C28 C 0.8527(3) 0.40064(19) 0.44529(14) 0.0195(5) Uani 1 1 d . . . . .
C29 C 0.9526(3) 0.4697(2) 0.41549(14) 0.0176(5) Uani 1 1 d . . . . .
C30 C 0.8871(3) 0.58428(19) 0.36709(14) 0.0159(5) Uani 1 1 d . . . . .
C31 C 0.7559(3) 0.84883(19) 0.24625(13) 0.0146(5) Uani 1 1 d . . . . .
C32 C 0.7461(3) 0.95834(19) 0.25233(14) 0.0159(5) Uani 1 1 d . . . . .
C33 C 0.8443(3) 1.02447(19) 0.21053(14) 0.0184(5) Uani 1 1 d . . . . .
C34 C 0.9578(3) 0.9834(2) 0.15777(14) 0.0199(5) Uani 1 1 d . . . . .
C35 C 0.9728(3) 0.8757(2) 0.14830(14) 0.0191(5) Uani 1 1 d . . . . .
C36 C 0.8737(3) 0.81254(19) 0.19205(14) 0.0160(5) Uani 1 1 d . . . . .
B1 B 0.6299(3) 0.7698(2) 0.28298(16) 0.0144(5) 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
Fe1 C6 2.067(2) . ?
Fe1 C1 2.073(2) . ?
Fe1 C7 2.078(2) . ?
Fe1 C5 2.081(2) . ?
Fe1 C10 2.082(2) . ?
Fe1 C2 2.091(2) . ?
Fe1 C8 2.096(2) . ?
Fe1 C9 2.097(2) . ?
Fe1 C4 2.107(2) . ?
Fe1 C3 2.112(2) . ?
O1 C11 1.209(3) . ?
F1 C14 1.361(2) . ?
F2 C15 1.350(2) . ?
F3 C16 1.350(2) . ?
F4 C17 1.348(2) . ?
F5 C18 1.356(2) . ?
F6 C20 1.355(2) . ?
F7 C21 1.344(3) . ?
F8 C22 1.342(3) . ?
F9 C23 1.351(2) . ?
F10 C24 1.355(2) . ?
F11 C26 1.354(2) . ?
F12 C27 1.348(3) . ?
F13 C28 1.338(2) . ?
F14 C29 1.353(3) . ?
F15 C30 1.354(2) . ?
F16 C32 1.357(3) . ?
F17 C33 1.349(3) . ?
F18 C34 1.344(3) . ?
F19 C35 1.347(3) . ?
F20 C36 1.361(2) . ?
C1 C2 1.426(3) . ?
C1 C5 1.427(3) . ?
C1 C11 1.500(3) . ?
C2 C3 1.415(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C6 C10 1.412(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.492(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.382(3) . ?
C13 C14 1.390(3) . ?
C13 B1 1.664(3) . ?
C14 C15 1.372(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.370(3) . ?
C17 C18 1.386(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.395(3) . ?
C19 B1 1.649(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.374(3) . ?
C23 C24 1.368(3) . ?
C25 C30 1.387(3) . ?
C25 C26 1.393(3) . ?
C25 B1 1.649(3) . ?
C26 C27 1.377(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.371(3) . ?
C29 C30 1.382(3) . ?
C31 C32 1.385(3) . ?
C31 C36 1.389(3) . ?
C31 B1 1.656(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.373(3) . ?
C35 C36 1.373(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
C6 Fe1 C1 110.23(9) . . ?
C6 Fe1 C7 39.68(10) . . ?
C1 Fe1 C7 124.39(10) . . ?
C6 Fe1 C5 123.41(10) . . ?
C1 Fe1 C5 40.18(9) . . ?
C7 Fe1 C5 158.91(10) . . ?
C6 Fe1 C10 39.81(10) . . ?
C1 Fe1 C10 126.04(9) . . ?
C7 Fe1 C10 66.30(10) . . ?
C5 Fe1 C10 109.05(10) . . ?
C6 Fe1 C2 127.08(10) . . ?
C1 Fe1 C2 40.04(9) . . ?
C7 Fe1 C2 110.99(10) . . ?
C5 Fe1 C2 66.92(9) . . ?
C10 Fe1 C2 162.77(9) . . ?
C6 Fe1 C8 66.53(10) . . ?
C1 Fe1 C8 158.79(10) . . ?
C7 Fe1 C8 39.53(10) . . ?
C5 Fe1 C8 159.61(10) . . ?
C10 Fe1 C8 65.99(10) . . ?
C2 Fe1 C8 123.71(10) . . ?
C6 Fe1 C9 66.49(10) . . ?
C1 Fe1 C9 160.92(9) . . ?
C7 Fe1 C9 66.11(10) . . ?
C5 Fe1 C9 124.39(10) . . ?
C10 Fe1 C9 39.30(9) . . ?
C2 Fe1 C9 157.00(9) . . ?
C8 Fe1 C9 39.17(10) . . ?
C6 Fe1 C4 157.18(10) . . ?
C1 Fe1 C4 66.62(9) . . ?
C7 Fe1 C4 161.01(10) . . ?
C5 Fe1 C4 39.31(9) . . ?
C10 Fe1 C4 122.15(10) . . ?
C2 Fe1 C4 66.22(10) . . ?
C8 Fe1 C4 124.83(10) . . ?
C9 Fe1 C4 108.59(10) . . ?
C6 Fe1 C3 162.67(10) . . ?
C1 Fe1 C3 66.42(9) . . ?
C7 Fe1 C3 126.79(10) . . ?
C5 Fe1 C3 65.96(9) . . ?
C10 Fe1 C3 156.16(10) . . ?
C2 Fe1 C3 39.33(9) . . ?
C8 Fe1 C3 109.98(10) . . ?
C9 Fe1 C3 122.44(9) . . ?
C4 Fe1 C3 39.03(10) . . ?
C2 C1 C5 107.5(2) . . ?
C2 C1 C11 126.0(2) . . ?
C5 C1 C11 126.6(2) . . ?
C2 C1 Fe1 70.66(13) . . ?
C5 C1 Fe1 70.21(13) . . ?
C11 C1 Fe1 125.15(16) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 Fe1 71.15(14) . . ?
C1 C2 Fe1 69.30(13) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 125.0 . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 Fe1 70.28(14) . . ?
C2 C3 Fe1 69.52(13) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe1 69.35(13) . . ?
C3 C4 Fe1 70.69(13) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe1 71.35(13) . . ?
C1 C5 Fe1 69.61(12) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 124.7 . . ?
C7 C6 C10 107.6(2) . . ?
C7 C6 Fe1 70.59(14) . . ?
C10 C6 Fe1 70.67(14) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 124.2 . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 Fe1 69.73(14) . . ?
C8 C7 Fe1 70.92(14) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.1 . . ?
C9 C8 C7 107.9(2) . . ?
C9 C8 Fe1 70.45(13) . . ?
C7 C8 Fe1 69.55(13) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.5 . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 Fe1 69.78(13) . . ?
C8 C9 Fe1 70.38(13) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.5 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe1 70.92(14) . . ?
C6 C10 Fe1 69.52(14) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.3 . . ?
O1 C11 C12 123.2(2) . . ?
O1 C11 C1 119.3(2) . . ?
C12 C11 C1 117.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 112.88(19) . . ?
C18 C13 B1 128.1(2) . . ?
C14 C13 B1 118.35(19) . . ?
F1 C14 C15 115.69(19) . . ?
F1 C14 C13 118.94(19) . . ?
C15 C14 C13 125.4(2) . . ?
F2 C15 C16 119.90(19) . . ?
F2 C15 C14 121.2(2) . . ?
C16 C15 C14 118.9(2) . . ?
F3 C16 C15 120.9(2) . . ?
F3 C16 C17 119.9(2) . . ?
C15 C16 C17 119.2(2) . . ?
F4 C17 C16 119.32(19) . . ?
F4 C17 C18 120.9(2) . . ?
C16 C17 C18 119.8(2) . . ?
F5 C18 C13 121.34(19) . . ?
F5 C18 C17 114.76(19) . . ?
C13 C18 C17 123.9(2) . . ?
C20 C19 C24 113.0(2) . . ?
C20 C19 B1 127.71(18) . . ?
C24 C19 B1 119.04(19) . . ?
F6 C20 C21 115.09(19) . . ?
F6 C20 C19 120.40(19) . . ?
C21 C20 C19 124.51(19) . . ?
F7 C21 C22 120.0(2) . . ?
F7 C21 C20 120.52(19) . . ?
C22 C21 C20 119.4(2) . . ?
F8 C22 C23 120.7(2) . . ?
F8 C22 C21 120.7(2) . . ?
C23 C22 C21 118.7(2) . . ?
F9 C23 C24 120.7(2) . . ?
F9 C23 C22 119.3(2) . . ?
C24 C23 C22 120.0(2) . . ?
F10 C24 C23 116.59(18) . . ?
F10 C24 C19 119.0(2) . . ?
C23 C24 C19 124.4(2) . . ?
C30 C25 C26 113.0(2) . . ?
C30 C25 B1 128.5(2) . . ?
C26 C25 B1 118.42(19) . . ?
F11 C26 C27 116.1(2) . . ?
F11 C26 C25 119.11(19) . . ?
C27 C26 C25 124.7(2) . . ?
F12 C27 C26 120.6(2) . . ?
F12 C27 C28 119.9(2) . . ?
C26 C27 C28 119.5(2) . . ?
F13 C28 C29 120.8(2) . . ?
F13 C28 C27 120.9(2) . . ?
C29 C28 C27 118.4(2) . . ?
F14 C29 C28 119.3(2) . . ?
F14 C29 C30 120.3(2) . . ?
C28 C29 C30 120.4(2) . . ?
F15 C30 C29 114.68(19) . . ?
F15 C30 C25 121.43(19) . . ?
C29 C30 C25 123.9(2) . . ?
C32 C31 C36 112.9(2) . . ?
C32 C31 B1 128.0(2) . . ?
C36 C31 B1 118.47(19) . . ?
F16 C32 C33 114.42(19) . . ?
F16 C32 C31 121.4(2) . . ?
C33 C32 C31 124.1(2) . . ?
F17 C33 C34 119.5(2) . . ?
F17 C33 C32 120.6(2) . . ?
C34 C33 C32 119.9(2) . . ?
F18 C34 C33 120.7(2) . . ?
F18 C34 C35 120.4(2) . . ?
C33 C34 C35 118.9(2) . . ?
F19 C35 C36 120.7(2) . . ?
F19 C35 C34 120.3(2) . . ?
C36 C35 C34 119.0(2) . . ?
F20 C36 C35 115.9(2) . . ?
F20 C36 C31 119.01(19) . . ?
C35 C36 C31 125.1(2) . . ?
C25 B1 C19 103.61(17) . . ?
C25 B1 C31 114.10(18) . . ?
C19 B1 C31 112.54(18) . . ?
C25 B1 C13 111.63(17) . . ?
C19 B1 C13 114.00(18) . . ?
C31 B1 C13 101.36(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.3(3) . . . . ?
C11 C1 C2 C3 178.9(2) . . . . ?
Fe1 C1 C2 C3 -61.15(16) . . . . ?
C5 C1 C2 Fe1 60.88(15) . . . . ?
C11 C1 C2 Fe1 -119.9(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe1 C2 C3 C4 -59.63(16) . . . . ?
C1 C2 C3 Fe1 59.97(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
Fe1 C3 C4 C5 -59.43(16) . . . . ?
C2 C3 C4 Fe1 59.16(16) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 -60.18(16) . . . . ?
C3 C4 C5 Fe1 60.27(16) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
C11 C1 C5 C4 -179.1(2) . . . . ?
Fe1 C1 C5 C4 61.28(16) . . . . ?
C2 C1 C5 Fe1 -61.16(15) . . . . ?
C11 C1 C5 Fe1 119.7(2) . . . . ?
C10 C6 C7 C8 -0.6(3) . . . . ?
Fe1 C6 C7 C8 60.76(17) . . . . ?
C10 C6 C7 Fe1 -61.32(17) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
Fe1 C7 C8 C9 60.30(16) . . . . ?
C6 C7 C8 Fe1 -60.01(16) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
Fe1 C8 C9 C10 59.84(17) . . . . ?
C7 C8 C9 Fe1 -59.74(16) . . . . ?
C8 C9 C10 C6 -0.5(3) . . . . ?
Fe1 C9 C10 C6 59.76(17) . . . . ?
C8 C9 C10 Fe1 -60.21(16) . . . . ?
C7 C6 C10 C9 0.6(3) . . . . ?
Fe1 C6 C10 C9 -60.64(17) . . . . ?
C7 C6 C10 Fe1 61.27(17) . . . . ?
C2 C1 C11 O1 -7.6(4) . . . . ?
C5 C1 C11 O1 171.4(2) . . . . ?
Fe1 C1 C11 O1 -98.2(3) . . . . ?
C2 C1 C11 C12 173.1(2) . . . . ?
C5 C1 C11 C12 -7.9(3) . . . . ?
Fe1 C1 C11 C12 82.5(3) . . . . ?
C18 C13 C14 F1 -178.18(19) . . . . ?
B1 C13 C14 F1 -7.1(3) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
B1 C13 C14 C15 171.8(2) . . . . ?
F1 C14 C15 F2 -0.9(3) . . . . ?
C13 C14 C15 F2 -179.9(2) . . . . ?
F1 C14 C15 C16 178.27(19) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
F2 C15 C16 F3 -0.6(3) . . . . ?
C14 C15 C16 F3 -179.8(2) . . . . ?
F2 C15 C16 C17 179.23(19) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
F3 C16 C17 F4 1.7(3) . . . . ?
C15 C16 C17 F4 -178.1(2) . . . . ?
F3 C16 C17 C18 -179.6(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C14 C13 C18 F5 177.83(18) . . . . ?
B1 C13 C18 F5 7.8(3) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
B1 C13 C18 C17 -170.2(2) . . . . ?
F4 C17 C18 F5 0.0(3) . . . . ?
C16 C17 C18 F5 -178.57(19) . . . . ?
F4 C17 C18 C13 178.2(2) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C24 C19 C20 F6 -177.40(18) . . . . ?
B1 C19 C20 F6 -3.2(3) . . . . ?
C24 C19 C20 C21 2.3(3) . . . . ?
B1 C19 C20 C21 176.5(2) . . . . ?
F6 C20 C21 F7 -2.4(3) . . . . ?
C19 C20 C21 F7 178.0(2) . . . . ?
F6 C20 C21 C22 177.40(19) . . . . ?
C19 C20 C21 C22 -2.3(3) . . . . ?
F7 C21 C22 F8 1.2(3) . . . . ?
C20 C21 C22 F8 -178.6(2) . . . . ?
F7 C21 C22 C23 -179.5(2) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
F8 C22 C23 F9 0.2(3) . . . . ?
C21 C22 C23 F9 -179.1(2) . . . . ?
F8 C22 C23 C24 179.8(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
F9 C23 C24 F10 -1.0(3) . . . . ?
C22 C23 C24 F10 179.37(19) . . . . ?
F9 C23 C24 C19 179.2(2) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C20 C19 C24 F10 179.29(18) . . . . ?
B1 C19 C24 F10 4.5(3) . . . . ?
C20 C19 C24 C23 -0.9(3) . . . . ?
B1 C19 C24 C23 -175.7(2) . . . . ?
C30 C25 C26 F11 -179.30(18) . . . . ?
B1 C25 C26 F11 2.7(3) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
B1 C25 C26 C27 -179.2(2) . . . . ?
F11 C26 C27 F12 -1.7(3) . . . . ?
C25 C26 C27 F12 -179.8(2) . . . . ?
F11 C26 C27 C28 177.10(19) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
F12 C27 C28 F13 0.4(3) . . . . ?
C26 C27 C28 F13 -178.41(19) . . . . ?
F12 C27 C28 C29 -179.9(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
F13 C28 C29 F14 -1.0(3) . . . . ?
C27 C28 C29 F14 179.36(19) . . . . ?
F13 C28 C29 C30 -179.53(19) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
F14 C29 C30 F15 -1.9(3) . . . . ?
C28 C29 C30 F15 176.61(19) . . . . ?
F14 C29 C30 C25 178.11(19) . . . . ?
C28 C29 C30 C25 -3.3(3) . . . . ?
C26 C25 C30 F15 -176.56(19) . . . . ?
B1 C25 C30 F15 1.2(3) . . . . ?
C26 C25 C30 C29 3.4(3) . . . . ?
B1 C25 C30 C29 -178.8(2) . . . . ?
C36 C31 C32 F16 176.66(18) . . . . ?
B1 C31 C32 F16 6.4(3) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
B1 C31 C32 C33 -171.4(2) . . . . ?
F16 C32 C33 F17 2.0(3) . . . . ?
C31 C32 C33 F17 179.84(19) . . . . ?
F16 C32 C33 C34 -176.52(18) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
F17 C33 C34 F18 1.0(3) . . . . ?
C32 C33 C34 F18 179.48(19) . . . . ?
F17 C33 C34 C35 -179.18(19) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
F18 C34 C35 F19 0.0(3) . . . . ?
C33 C34 C35 F19 -179.86(19) . . . . ?
F18 C34 C35 C36 179.72(19) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
F19 C35 C36 F20 -0.9(3) . . . . ?
C34 C35 C36 F20 179.31(19) . . . . ?
F19 C35 C36 C31 -179.91(19) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 F20 -178.70(18) . . . . ?
B1 C31 C36 F20 -7.4(3) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
B1 C31 C36 C35 171.5(2) . . . . ?
C30 C25 B1 C19 -119.1(2) . . . . ?
C26 C25 B1 C19 58.6(2) . . . . ?
C30 C25 B1 C31 3.6(3) . . . . ?
C26 C25 B1 C31 -178.72(19) . . . . ?
C30 C25 B1 C13 117.8(2) . . . . ?
C26 C25 B1 C13 -64.6(3) . . . . ?
C20 C19 B1 C25 -111.8(2) . . . . ?
C24 C19 B1 C25 62.2(2) . . . . ?
C20 C19 B1 C31 124.5(2) . . . . ?
C24 C19 B1 C31 -61.6(3) . . . . ?
C20 C19 B1 C13 9.8(3) . . . . ?
C24 C19 B1 C13 -176.30(18) . . . . ?
C32 C31 B1 C25 -128.8(2) . . . . ?
C36 C31 B1 C25 61.4(2) . . . . ?
C32 C31 B1 C19 -11.1(3) . . . . ?
C36 C31 B1 C19 179.12(18) . . . . ?
C32 C31 B1 C13 111.1(2) . . . . ?
C36 C31 B1 C13 -58.7(2) . . . . ?
C18 C13 B1 C25 -11.0(3) . . . . ?
C14 C13 B1 C25 179.40(19) . . . . ?
C18 C13 B1 C19 -128.0(2) . . . . ?
C14 C13 B1 C19 62.4(3) . . . . ?
C18 C13 B1 C31 110.8(2) . . . . ?
C14 C13 B1 C31 -58.7(2) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.309
_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_Me10FcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045747'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Me10FcBArF20        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The unit cell is large and these low angle reflections are probably missing due to the beamstop. However, this does not affect the quality of the data. 
;
# Added during the CSD deposition process: Wednesday 21 April 2021 07:55 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C20 H30 Fe'
_chemical_formula_sum            'C44 H30 B F20 Fe'
_chemical_formula_weight         1005.34

_twin_information                
;
Twin law determination (relative to component 1)
Matrix 1 is taken from component 1 (  16.578   19.846   24.319    90.00    90.30    90.05)
Matrix 2 is taken from component 2 (  16.565   19.855   24.339    89.88    90.17    90.14)
Twin analysis: Component 1 with component 2
TL  =UB[1]-1*UB[2]:  -1.0008  -0.0014  -0.0046     0.0003  -0.9995  -0.0085     0.0021  -0.0153   0.9991   det 0.999564
TL-1=UB[2]*UB[1]-1:  -0.9992   0.0015  -0.0046    -0.0003  -1.0004  -0.0086     0.0021  -0.0153   1.0007   det 1.000436
Rot= 179.9869 deg around the following vectors: 
Reciprocal space (hkl): -0.0031 -0.0051 1.0000
Direct space (uvw)    : 0.0010 -0.0076 1.0000

BASF refines to 0.3351(7)
;

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.5730(4)
_cell_length_b                   19.8456(5)
_cell_length_c                   24.3129(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.297(2)
_cell_angle_gamma                90
_cell_volume                     7996.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21997
_cell_measurement_theta_min      3.5060
_cell_measurement_theta_max      26.2590

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             4040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  1.000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.933
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            135211
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14294
_reflns_number_gt                9740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14294
_refine_ls_number_parameters     1213
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.02947(4) 0.25769(3) 0.49189(3) 0.01616(17) Uani 1 1 d . . . . .
C1A C -0.0736(3) 0.2010(3) 0.4717(2) 0.0237(13) Uani 1 1 d . . . . .
C2A C -0.0053(3) 0.1576(3) 0.4768(2) 0.0216(12) Uani 1 1 d . . . . .
C3A C 0.0527(3) 0.1787(3) 0.4369(2) 0.0253(13) Uani 1 1 d . . . . .
C4A C 0.0199(3) 0.2346(3) 0.4075(2) 0.0232(13) Uani 1 1 d . . . . .
C5A C -0.0576(3) 0.2477(3) 0.4288(2) 0.0227(12) Uani 1 1 d . . . . .
C6A C 0.0229(3) 0.2941(3) 0.57315(19) 0.0209(12) Uani 1 1 d . . . . .
C7A C 0.0992(3) 0.2629(3) 0.5641(2) 0.0210(12) Uani 1 1 d . . . . .
C8A C 0.1386(3) 0.2966(3) 0.52062(19) 0.0207(13) Uani 1 1 d . . . . .
C9A C 0.0870(3) 0.3511(2) 0.5026(2) 0.0215(12) Uani 1 1 d . . . . .
C10A C 0.0153(3) 0.3490(3) 0.5344(2) 0.0262(13) Uani 1 1 d . . . . .
C11A C -0.1506(3) 0.1968(3) 0.5044(2) 0.0296(13) Uani 1 1 d . . . . .
H11A H -0.178431 0.240381 0.503094 0.044 Uiso 1 1 calc R U . . .
H11B H -0.137782 0.185471 0.542683 0.044 Uiso 1 1 calc R U . . .
H11C H -0.185577 0.161928 0.488645 0.044 Uiso 1 1 calc R U . . .
C12A C 0.0010(3) 0.0981(3) 0.5149(2) 0.0347(15) Uani 1 1 d . . . . .
H12A H -0.023179 0.109506 0.550389 0.052 Uiso 1 1 calc R U . . .
H12B H 0.057906 0.086373 0.520326 0.052 Uiso 1 1 calc R U . . .
H12C H -0.027680 0.059664 0.498721 0.052 Uiso 1 1 calc R U . . .
C13A C 0.1336(3) 0.1474(3) 0.4269(3) 0.0414(17) Uani 1 1 d . . . . .
H13A H 0.132965 0.124098 0.391316 0.062 Uiso 1 1 calc R U . . .
H13B H 0.145638 0.114937 0.456184 0.062 Uiso 1 1 calc R U . . .
H13C H 0.175082 0.182552 0.426561 0.062 Uiso 1 1 calc R U . . .
C14A C 0.0597(4) 0.2701(3) 0.3605(2) 0.0388(16) Uani 1 1 d . . . . .
H14A H 0.117633 0.274138 0.367847 0.058 Uiso 1 1 calc R U . . .
H14B H 0.036138 0.315080 0.356163 0.058 Uiso 1 1 calc R U . . .
H14C H 0.051178 0.244171 0.326596 0.058 Uiso 1 1 calc R U . . .
C15A C -0.1127(3) 0.3033(3) 0.4104(2) 0.0317(14) Uani 1 1 d . . . . .
H15A H -0.140981 0.289614 0.376655 0.048 Uiso 1 1 calc R U . . .
H15B H -0.080997 0.343996 0.403140 0.048 Uiso 1 1 calc R U . . .
H15C H -0.152265 0.312689 0.439214 0.048 Uiso 1 1 calc R U . . .
C16A C -0.0373(3) 0.2759(3) 0.6165(2) 0.0361(15) Uani 1 1 d . . . . .
H16A H -0.034499 0.227437 0.623807 0.054 Uiso 1 1 calc R U . . .
H16B H -0.091711 0.287585 0.603573 0.054 Uiso 1 1 calc R U . . .
H16C H -0.025217 0.300871 0.650290 0.054 Uiso 1 1 calc R U . . .
C17A C 0.1319(3) 0.2044(3) 0.5964(2) 0.0266(13) Uani 1 1 d . . . . .
H17A H 0.166614 0.177052 0.572766 0.040 Uiso 1 1 calc R U . . .
H17B H 0.087049 0.176824 0.609783 0.040 Uiso 1 1 calc R U . . .
H17C H 0.163342 0.221236 0.627771 0.040 Uiso 1 1 calc R U . . .
C18A C 0.2221(3) 0.2827(3) 0.5008(2) 0.0299(13) Uani 1 1 d . . . . .
H18A H 0.260945 0.308171 0.522982 0.045 Uiso 1 1 calc R U . . .
H18B H 0.226522 0.296253 0.462137 0.045 Uiso 1 1 calc R U . . .
H18C H 0.233452 0.234373 0.504102 0.045 Uiso 1 1 calc R U . . .
C19A C 0.1060(4) 0.4009(3) 0.4590(2) 0.0402(16) Uani 1 1 d . . . . .
H19A H 0.055728 0.418487 0.443257 0.060 Uiso 1 1 calc R U . . .
H19B H 0.137626 0.379050 0.430137 0.060 Uiso 1 1 calc R U . . .
H19C H 0.137268 0.438099 0.474962 0.060 Uiso 1 1 calc R U . . .
C20A C -0.0532(4) 0.3979(3) 0.5316(2) 0.0394(16) Uani 1 1 d . . . . .
H20A H -0.048215 0.430416 0.561753 0.059 Uiso 1 1 calc R U . . .
H20B H -0.104382 0.373549 0.534870 0.059 Uiso 1 1 calc R U . . .
H20C H -0.051838 0.421798 0.496342 0.059 Uiso 1 1 calc R U . . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0148(2) Uani 1 2 d S . P . .
C1B C 0.4695(3) 0.4162(2) 0.45033(19) 0.0192(12) Uani 1 1 d . . . . .
C2B C 0.5309(3) 0.3989(2) 0.48931(19) 0.0192(11) Uani 1 1 d . . . . .
C3B C 0.5991(3) 0.4406(3) 0.4805(2) 0.0208(12) Uani 1 1 d . . . . .
C4B C 0.5802(3) 0.4852(3) 0.4355(2) 0.0222(13) Uani 1 1 d . . . . .
C5B C 0.4997(3) 0.4697(3) 0.41740(19) 0.0220(12) Uani 1 1 d . . . . .
C11B C 0.3886(3) 0.3844(3) 0.4453(2) 0.0261(13) Uani 1 1 d . . . . .
H11D H 0.352388 0.414466 0.424840 0.039 Uiso 1 1 calc R U . . .
H11E H 0.366678 0.376305 0.482052 0.039 Uiso 1 1 calc R U . . .
H11F H 0.393453 0.341487 0.425651 0.039 Uiso 1 1 calc R U . . .
C12B C 0.5248(3) 0.3433(3) 0.5312(2) 0.0276(13) Uani 1 1 d . . . . .
H12D H 0.548496 0.301959 0.516223 0.041 Uiso 1 1 calc R U . . .
H12E H 0.467970 0.335302 0.539998 0.041 Uiso 1 1 calc R U . . .
H12F H 0.554046 0.356339 0.564698 0.041 Uiso 1 1 calc R U . . .
C13B C 0.6772(3) 0.4371(3) 0.5122(2) 0.0309(14) Uani 1 1 d . . . . .
H13D H 0.665792 0.436412 0.551733 0.046 Uiso 1 1 calc R U . . .
H13E H 0.710241 0.476618 0.503542 0.046 Uiso 1 1 calc R U . . .
H13F H 0.706406 0.396062 0.502063 0.046 Uiso 1 1 calc R U . . .
C14B C 0.6344(3) 0.5370(3) 0.4103(2) 0.0339(15) Uani 1 1 d . . . . .
H14D H 0.675138 0.551047 0.437243 0.051 Uiso 1 1 calc R U . . .
H14E H 0.602267 0.576181 0.398981 0.051 Uiso 1 1 calc R U . . .
H14F H 0.661077 0.517709 0.378031 0.051 Uiso 1 1 calc R U . . .
C15B C 0.4565(3) 0.5043(3) 0.3708(2) 0.0295(14) Uani 1 1 d . . . . .
H15D H 0.480499 0.490464 0.335808 0.044 Uiso 1 1 calc R U . . .
H15E H 0.461595 0.553205 0.375032 0.044 Uiso 1 1 calc R U . . .
H15F H 0.399347 0.491718 0.371180 0.044 Uiso 1 1 calc R U . . .
Fe3 Fe 0.500000 0.500000 0.000000 0.0172(2) Uani 1 2 d S . P . .
C1C C 0.4549(3) 0.4012(2) 0.0061(2) 0.0230(12) Uani 1 1 d . . . . .
C2C C 0.4018(3) 0.4478(3) 0.0319(2) 0.0245(13) Uani 1 1 d . . . . .
C3C C 0.4453(3) 0.4814(3) 0.0753(2) 0.0269(13) Uani 1 1 d . . . . .
C4C C 0.5251(3) 0.4551(3) 0.0759(2) 0.0247(13) Uani 1 1 d . . . . .
C5C C 0.5317(3) 0.4051(3) 0.0330(2) 0.0244(13) Uani 1 1 d . . . . .
C11C C 0.4324(4) 0.3538(3) -0.0394(2) 0.0337(15) Uani 1 1 d . . . . .
H11G H 0.410255 0.312269 -0.023654 0.051 Uiso 1 1 calc R U . . .
H11H H 0.480386 0.343034 -0.061045 0.051 Uiso 1 1 calc R U . . .
H11I H 0.391751 0.374957 -0.063154 0.051 Uiso 1 1 calc R U . . .
C12C C 0.3144(3) 0.4581(3) 0.0163(2) 0.0395(16) Uani 1 1 d . . . . .
H12G H 0.307977 0.452855 -0.023575 0.059 Uiso 1 1 calc R U . . .
H12H H 0.297453 0.503524 0.027089 0.059 Uiso 1 1 calc R U . . .
H12I H 0.281047 0.424692 0.035212 0.059 Uiso 1 1 calc R U . . .
C13C C 0.4116(4) 0.5342(3) 0.1134(2) 0.0336(15) Uani 1 1 d . . . . .
H13G H 0.405454 0.515059 0.150287 0.050 Uiso 1 1 calc R U . . .
H13H H 0.358946 0.549216 0.099623 0.050 Uiso 1 1 calc R U . . .
H13I H 0.448636 0.572687 0.115035 0.050 Uiso 1 1 calc R U . . .
C14C C 0.5898(4) 0.4732(3) 0.1161(2) 0.0376(16) Uani 1 1 d . . . . .
H14G H 0.587377 0.521639 0.123854 0.056 Uiso 1 1 calc R U . . .
H14H H 0.642554 0.462051 0.100550 0.056 Uiso 1 1 calc R U . . .
H14I H 0.581870 0.447904 0.150217 0.056 Uiso 1 1 calc R U . . .
C15C C 0.6039(3) 0.3662(3) 0.0191(2) 0.0357(15) Uani 1 1 d . . . . .
H15G H 0.600881 0.321674 0.036459 0.054 Uiso 1 1 calc R U . . .
H15H H 0.651947 0.389931 0.032550 0.054 Uiso 1 1 calc R U . . .
H15I H 0.607132 0.360889 -0.020875 0.054 Uiso 1 1 calc R U . . .
B1B B 0.5335(3) 0.2508(3) 0.2510(2) 0.0168(12) Uani 1 1 d . . . . .
C21B C 0.4685(3) 0.1981(3) 0.27796(19) 0.0172(12) Uani 1 1 d . . . . .
C22B C 0.4502(3) 0.1349(3) 0.2582(2) 0.0197(12) Uani 1 1 d . . . . .
C23B C 0.3853(3) 0.0957(3) 0.2769(2) 0.0275(14) Uani 1 1 d . . . . .
C24B C 0.3353(3) 0.1221(3) 0.3158(2) 0.0253(14) Uani 1 1 d . . . . .
C25B C 0.3501(3) 0.1849(3) 0.3364(2) 0.0240(13) Uani 1 1 d . . . . .
C26B C 0.4156(3) 0.2210(3) 0.3181(2) 0.0201(12) Uani 1 1 d . . . . .
C27B C 0.5907(3) 0.2914(2) 0.2957(2) 0.0148(11) Uani 1 1 d . . . . .
C28B C 0.6057(3) 0.2742(3) 0.3504(2) 0.0189(12) Uani 1 1 d . . . . .
C29B C 0.6581(3) 0.3095(3) 0.38457(19) 0.0190(12) Uani 1 1 d . . . . .
C30B C 0.6978(3) 0.3644(3) 0.3658(2) 0.0224(13) Uani 1 1 d . . . . .
C31B C 0.6884(3) 0.3832(2) 0.3103(2) 0.0184(12) Uani 1 1 d . . . . .
C32B C 0.6357(3) 0.3481(3) 0.27885(19) 0.0171(12) Uani 1 1 d . . . . .
C33B C 0.4696(3) 0.3019(3) 0.21730(19) 0.0173(12) Uani 1 1 d . . . . .
C34B C 0.4421(3) 0.3640(3) 0.23584(19) 0.0197(12) Uani 1 1 d . . . . .
C35B C 0.3786(3) 0.3981(3) 0.2130(2) 0.0208(12) Uani 1 1 d . . . . .
C36B C 0.3393(3) 0.3721(3) 0.1666(2) 0.0299(14) Uani 1 1 d . . . . .
C37B C 0.3645(3) 0.3105(3) 0.1464(2) 0.0251(13) Uani 1 1 d . . . . .
C38B C 0.4265(3) 0.2770(3) 0.1716(2) 0.0215(13) Uani 1 1 d . . . . .
C39B C 0.6017(3) 0.2152(3) 0.21137(19) 0.0165(12) Uani 1 1 d . . . . .
C40B C 0.6227(3) 0.2345(2) 0.1586(2) 0.0163(12) Uani 1 1 d . . . . .
C41B C 0.6847(3) 0.2043(3) 0.12906(19) 0.0171(12) Uani 1 1 d . . . . .
C42B C 0.7274(3) 0.1528(3) 0.1520(2) 0.0176(12) Uani 1 1 d . . . . .
C43B C 0.7090(3) 0.1313(3) 0.2040(2) 0.0193(12) Uani 1 1 d . . . . .
C44B C 0.6479(3) 0.1633(2) 0.23233(19) 0.0145(11) Uani 1 1 d . . . . .
F1B F 0.49512(18) 0.10497(15) 0.21913(11) 0.0305(8) Uani 1 1 d . . . . .
F2B F 0.37196(19) 0.03462(16) 0.25534(14) 0.0416(9) Uani 1 1 d . . . . .
F3B F 0.27214(17) 0.08567(17) 0.33425(14) 0.0421(9) Uani 1 1 d . . . . .
F4B F 0.30123(18) 0.21113(17) 0.37514(12) 0.0387(9) Uani 1 1 d . . . . .
F5B F 0.42593(17) 0.28269(15) 0.33946(11) 0.0253(7) Uani 1 1 d . . . . .
F6B F 0.56900(17) 0.22028(14) 0.37302(11) 0.0221(7) Uani 1 1 d . . . . .
F7B F 0.66869(17) 0.28975(15) 0.43748(11) 0.0286(7) Uani 1 1 d . . . . .
F8B F 0.74882(17) 0.40044(15) 0.39786(12) 0.0282(7) Uani 1 1 d . . . . .
F9B F 0.72986(16) 0.43643(14) 0.29104(12) 0.0273(7) Uani 1 1 d . . . . .
F10B F 0.62835(16) 0.36797(14) 0.22537(11) 0.0225(7) Uani 1 1 d . . . . .
F11B F 0.47648(17) 0.39379(15) 0.27955(11) 0.0285(7) Uani 1 1 d . . . . .
F12B F 0.35375(17) 0.45726(15) 0.23422(12) 0.0324(8) Uani 1 1 d . . . . .
F13B F 0.27748(18) 0.40573(17) 0.14327(13) 0.0386(8) Uani 1 1 d . . . . .
F14B F 0.32931(18) 0.28639(17) 0.10051(13) 0.0388(9) Uani 1 1 d . . . . .
F15B F 0.44530(16) 0.21617(14) 0.15039(11) 0.0236(7) Uani 1 1 d . . . . .
F16B F 0.58490(16) 0.28613(15) 0.13248(11) 0.0227(7) Uani 1 1 d . . . . .
F17B F 0.70160(16) 0.22477(14) 0.07720(11) 0.0230(7) Uani 1 1 d . . . . .
F18B F 0.78686(16) 0.12300(14) 0.12267(12) 0.0259(7) Uani 1 1 d . . . . .
F19B F 0.75108(16) 0.08001(14) 0.22735(11) 0.0254(7) Uani 1 1 d . . . . .
F20B F 0.63490(16) 0.14043(15) 0.28386(11) 0.0243(7) Uani 1 1 d . . . . .
B1A B -0.0011(4) 0.4924(3) 0.2385(2) 0.0140(11) Uani 1 1 d . U . . .
C21A C -0.0626(3) 0.5297(2) 0.28262(19) 0.0147(11) Uani 1 1 d . U . . .
C22A C -0.1131(3) 0.5815(2) 0.2650(2) 0.0190(12) Uani 1 1 d . . . . .
C23A C -0.1689(3) 0.6139(2) 0.2977(2) 0.0200(12) Uani 1 1 d . . . . .
C24A C -0.1753(3) 0.5946(3) 0.3522(2) 0.0206(12) Uani 1 1 d . . . . .
C25A C -0.1289(3) 0.5429(3) 0.3717(2) 0.0220(13) Uani 1 1 d . . . . .
C26A C -0.0743(3) 0.5122(2) 0.3376(2) 0.0180(12) Uani 1 1 d . . . . .
C27A C 0.0705(3) 0.4467(2) 0.26708(18) 0.0118(11) Uani 1 1 d . U . . .
C28A C 0.1196(3) 0.4756(2) 0.30734(19) 0.0143(11) Uani 1 1 d . . . . .
C29A C 0.1898(3) 0.4450(3) 0.3273(2) 0.0185(12) Uani 1 1 d . . . . .
C30A C 0.2133(3) 0.3844(3) 0.3067(2) 0.0209(13) Uani 1 1 d . . . . .
C31A C 0.1669(3) 0.3534(3) 0.2664(2) 0.0208(12) Uani 1 1 d . . . . .
C32A C 0.0964(3) 0.3849(2) 0.2483(2) 0.0160(11) Uani 1 1 d . . . . .
C33A C -0.0659(3) 0.4506(2) 0.2000(2) 0.0142(11) Uani 1 1 d . U . . .
C34A C -0.1079(3) 0.3959(3) 0.22209(19) 0.0182(12) Uani 1 1 d . . . . .
C35A C -0.1698(3) 0.3630(3) 0.1968(2) 0.0186(12) Uani 1 1 d . . . . .
C36A C -0.1945(3) 0.3844(3) 0.1440(2) 0.0194(12) Uani 1 1 d . . . . .
C37A C -0.1569(3) 0.4371(3) 0.12059(19) 0.0189(12) Uani 1 1 d . . . . .
C38A C -0.0932(3) 0.4690(2) 0.1473(2) 0.0166(12) Uani 1 1 d . . . . .
C39A C 0.0544(3) 0.5478(3) 0.20327(19) 0.0157(11) Uani 1 1 d . U . . .
C40A C 0.0982(3) 0.5254(3) 0.15799(19) 0.0167(12) Uani 1 1 d . . . . .
C41A C 0.1521(3) 0.5652(3) 0.1291(2) 0.0246(13) Uani 1 1 d . . . . .
C42 C 0.1682(3) 0.6291(3) 0.1462(2) 0.0269(14) Uani 1 1 d . . . . .
C43A C 0.1273(3) 0.6531(3) 0.1904(2) 0.0228(13) Uani 1 1 d . . . . .
C44A C 0.0725(3) 0.6130(3) 0.21777(19) 0.0194(12) Uani 1 1 d . . . . .
F1A F -0.10954(16) 0.60245(14) 0.21228(11) 0.0223(7) Uani 1 1 d . . . . .
F2A F -0.21549(17) 0.66323(15) 0.27744(12) 0.0314(8) Uani 1 1 d . . . . .
F3A F -0.22771(17) 0.62794(15) 0.38472(12) 0.0299(7) Uani 1 1 d . . . . .
F4A F -0.13649(17) 0.52348(15) 0.42444(11) 0.0277(7) Uani 1 1 d . . . . .
F5A F -0.03134(16) 0.46084(14) 0.36067(10) 0.0232(7) Uani 1 1 d . . . . .
F6A F 0.10137(16) 0.53554(14) 0.32831(11) 0.0217(7) Uani 1 1 d . . . . .
F7A F 0.23417(16) 0.47545(15) 0.36683(12) 0.0278(7) Uani 1 1 d . . . . .
F8A F 0.28069(17) 0.35430(16) 0.32524(13) 0.0359(8) Uani 1 1 d . . . . .
F9A F 0.18860(17) 0.29342(14) 0.24614(12) 0.0327(7) Uani 1 1 d . . . . .
F10A F 0.05393(16) 0.35022(14) 0.20975(11) 0.0246(7) Uani 1 1 d . . . . .
F11A F -0.08843(16) 0.37604(14) 0.27330(11) 0.0219(7) Uani 1 1 d . . . . .
F12A F -0.20689(16) 0.31044(15) 0.22031(12) 0.0272(7) Uani 1 1 d . . . . .
F13A F -0.25657(16) 0.35296(15) 0.11870(12) 0.0286(8) Uani 1 1 d . . . . .
F14A F -0.18148(17) 0.45909(15) 0.07038(11) 0.0279(8) Uani 1 1 d . . . . .
F15A F -0.05917(16) 0.52003(14) 0.11944(11) 0.0229(7) Uani 1 1 d . . . . .
F16A F 0.08816(17) 0.46122(14) 0.14003(11) 0.0254(7) Uani 1 1 d . . . . .
F17A F 0.19024(19) 0.53932(16) 0.08447(13) 0.0368(8) Uani 1 1 d . . . . .
F18A F 0.22233(18) 0.66670(16) 0.11981(13) 0.0385(9) Uani 1 1 d . . . . .
F19A F 0.1434(2) 0.71653(15) 0.20851(12) 0.0382(8) Uani 1 1 d . . . . .
F20A F 0.03666(17) 0.64288(13) 0.26149(11) 0.0262(7) 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
Fe1 C8A 2.083(5) . ?
Fe1 C3A 2.097(5) . ?
Fe1 C10A 2.099(5) . ?
Fe1 C2A 2.099(5) . ?
Fe1 C7A 2.100(5) . ?
Fe1 C9A 2.101(5) . ?
Fe1 C1A 2.101(5) . ?
Fe1 C4A 2.107(5) . ?
Fe1 C6A 2.107(5) . ?
Fe1 C5A 2.110(5) . ?
C1A C5A 1.419(7) . ?
C1A C2A 1.427(7) . ?
C1A C11A 1.509(7) . ?
C2A C3A 1.432(7) . ?
C2A C12A 1.504(7) . ?
C3A C4A 1.424(7) . ?
C3A C13A 1.500(7) . ?
C4A C5A 1.411(7) . ?
C4A C14A 1.500(7) . ?
C5A C15A 1.501(7) . ?
C6A C7A 1.426(7) . ?
C6A C10A 1.445(7) . ?
C6A C16A 1.499(7) . ?
C7A C8A 1.415(7) . ?
C7A C17A 1.500(7) . ?
C8A C9A 1.444(7) . ?
C8A C18A 1.494(7) . ?
C9A C10A 1.422(7) . ?
C9A C19A 1.484(7) . ?
C10A C20A 1.495(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
Fe2 C3B 2.079(5) 3_666 ?
Fe2 C3B 2.079(5) . ?
Fe2 C4B 2.081(5) . ?
Fe2 C4B 2.081(5) 3_666 ?
Fe2 C2B 2.087(5) . ?
Fe2 C2B 2.087(5) 3_666 ?
Fe2 C5B 2.096(5) 3_666 ?
Fe2 C5B 2.096(5) . ?
Fe2 C1B 2.115(5) . ?
Fe2 C1B 2.115(5) 3_666 ?
C1B C5B 1.422(7) . ?
C1B C2B 1.429(7) . ?
C1B C11B 1.487(7) . ?
C2B C3B 1.418(7) . ?
C2B C12B 1.506(7) . ?
C3B C4B 1.441(7) . ?
C3B C13B 1.504(7) . ?
C4B C5B 1.436(7) . ?
C4B C14B 1.499(7) . ?
C5B C15B 1.502(7) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Fe3 C3C 2.080(5) 3_665 ?
Fe3 C3C 2.080(5) . ?
Fe3 C2C 2.082(5) . ?
Fe3 C2C 2.082(5) 3_665 ?
Fe3 C4C 2.088(5) . ?
Fe3 C4C 2.088(5) 3_665 ?
Fe3 C1C 2.103(5) 3_665 ?
Fe3 C1C 2.103(5) . ?
Fe3 C5C 2.112(5) 3_665 ?
Fe3 C5C 2.112(5) . ?
C1C C2C 1.425(7) . ?
C1C C5C 1.430(7) . ?
C1C C11C 1.497(7) . ?
C2C C3C 1.439(7) . ?
C2C C12C 1.508(7) . ?
C3C C4C 1.421(7) . ?
C3C C13C 1.508(7) . ?
C4C C5C 1.444(7) . ?
C4C C14C 1.491(7) . ?
C5C C15C 1.465(7) . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
B1B C21B 1.641(8) . ?
B1B C39B 1.647(7) . ?
B1B C27B 1.649(7) . ?
B1B C33B 1.677(7) . ?
C21B C22B 1.376(7) . ?
C21B C26B 1.392(7) . ?
C22B F1B 1.348(6) . ?
C22B C23B 1.405(7) . ?
C23B F2B 1.339(6) . ?
C23B C24B 1.364(8) . ?
C24B F3B 1.351(6) . ?
C24B C25B 1.365(8) . ?
C25B F4B 1.350(6) . ?
C25B C26B 1.376(7) . ?
C26B F5B 1.341(6) . ?
C27B C28B 1.394(7) . ?
C27B C32B 1.411(7) . ?
C28B F6B 1.350(6) . ?
C28B C29B 1.389(7) . ?
C29B C30B 1.354(7) . ?
C29B F7B 1.355(5) . ?
C30B F8B 1.351(5) . ?
C30B C31B 1.408(7) . ?
C31B F9B 1.346(6) . ?
C31B C32B 1.351(7) . ?
C32B F10B 1.363(5) . ?
C33B C34B 1.391(7) . ?
C33B C38B 1.407(7) . ?
C34B F11B 1.341(5) . ?
C34B C35B 1.367(7) . ?
C35B F12B 1.347(6) . ?
C35B C36B 1.397(7) . ?
C36B F13B 1.346(6) . ?
C36B C37B 1.385(8) . ?
C37B F14B 1.344(6) . ?
C37B C38B 1.367(7) . ?
C38B F15B 1.349(6) . ?
C39B C44B 1.381(7) . ?
C39B C40B 1.384(7) . ?
C40B F16B 1.358(5) . ?
C40B C41B 1.392(7) . ?
C41B F17B 1.355(5) . ?
C41B C42B 1.362(7) . ?
C42B F18B 1.354(5) . ?
C42B C43B 1.370(7) . ?
C43B F19B 1.356(5) . ?
C43B C44B 1.383(7) . ?
C44B F20B 1.351(5) . ?
B1A C27A 1.644(7) . ?
B1A C33A 1.646(7) . ?
B1A C21A 1.657(7) . ?
B1A C39A 1.673(7) . ?
C21A C22A 1.391(7) . ?
C21A C26A 1.395(7) . ?
C22A F1A 1.350(5) . ?
C22A C23A 1.382(7) . ?
C23A F2A 1.339(5) . ?
C23A C24A 1.383(7) . ?
C24A F3A 1.352(5) . ?
C24A C25A 1.366(7) . ?
C25A F4A 1.345(5) . ?
C25A C26A 1.373(7) . ?
C26A F5A 1.362(5) . ?
C27A C32A 1.378(7) . ?
C27A C28A 1.394(6) . ?
C28A F6A 1.329(5) . ?
C28A C29A 1.397(7) . ?
C29A F7A 1.351(5) . ?
C29A C30A 1.358(7) . ?
C30A F8A 1.343(5) . ?
C30A C31A 1.387(7) . ?
C31A F9A 1.337(6) . ?
C31A C32A 1.395(7) . ?
C32A F10A 1.356(5) . ?
C33A C34A 1.399(7) . ?
C33A C38A 1.405(7) . ?
C34A F11A 1.344(5) . ?
C34A C35A 1.361(7) . ?
C35A F12A 1.339(6) . ?
C35A C36A 1.411(7) . ?
C36A C37A 1.346(7) . ?
C36A F13A 1.348(5) . ?
C37A F14A 1.357(5) . ?
C37A C38A 1.389(7) . ?
C38A F15A 1.344(5) . ?
C39A C44A 1.374(7) . ?
C39A C40A 1.394(7) . ?
C40A F16A 1.357(6) . ?
C40A C41A 1.385(7) . ?
C41A F17A 1.360(6) . ?
C41A C42 1.361(8) . ?
C42 F18A 1.335(6) . ?
C42 C43A 1.358(7) . ?
C43A F19A 1.359(6) . ?
C43A C44A 1.381(7) . ?
C44A F20A 1.357(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
C8A Fe1 C3A 109.2(2) . . ?
C8A Fe1 C10A 67.3(2) . . ?
C3A Fe1 C10A 168.6(2) . . ?
C8A Fe1 C2A 130.3(2) . . ?
C3A Fe1 C2A 39.92(19) . . ?
C10A Fe1 C2A 150.5(2) . . ?
C8A Fe1 C7A 39.53(19) . . ?
C3A Fe1 C7A 117.9(2) . . ?
C10A Fe1 C7A 67.0(2) . . ?
C2A Fe1 C7A 109.95(19) . . ?
C8A Fe1 C9A 40.39(19) . . ?
C3A Fe1 C9A 130.8(2) . . ?
C10A Fe1 C9A 39.6(2) . . ?
C2A Fe1 C9A 168.7(2) . . ?
C7A Fe1 C9A 66.8(2) . . ?
C8A Fe1 C1A 168.5(2) . . ?
C3A Fe1 C1A 66.6(2) . . ?
C10A Fe1 C1A 118.9(2) . . ?
C2A Fe1 C1A 39.7(2) . . ?
C7A Fe1 C1A 131.7(2) . . ?
C9A Fe1 C1A 150.4(2) . . ?
C8A Fe1 C4A 117.9(2) . . ?
C3A Fe1 C4A 39.6(2) . . ?
C10A Fe1 C4A 131.2(2) . . ?
C2A Fe1 C4A 66.73(19) . . ?
C7A Fe1 C4A 149.7(2) . . ?
C9A Fe1 C4A 110.2(2) . . ?
C1A Fe1 C4A 66.34(19) . . ?
C8A Fe1 C6A 66.87(19) . . ?
C3A Fe1 C6A 149.9(2) . . ?
C10A Fe1 C6A 40.17(19) . . ?
C2A Fe1 C6A 118.2(2) . . ?
C7A Fe1 C6A 39.64(19) . . ?
C9A Fe1 C6A 66.8(2) . . ?
C1A Fe1 C6A 110.9(2) . . ?
C4A Fe1 C6A 169.6(2) . . ?
C8A Fe1 C5A 150.2(2) . . ?
C3A Fe1 C5A 66.0(2) . . ?
C10A Fe1 C5A 111.2(2) . . ?
C2A Fe1 C5A 66.3(2) . . ?
C7A Fe1 C5A 169.70(19) . . ?
C9A Fe1 C5A 118.8(2) . . ?
C1A Fe1 C5A 39.40(19) . . ?
C4A Fe1 C5A 39.11(19) . . ?
C6A Fe1 C5A 132.5(2) . . ?
C5A C1A C2A 107.9(4) . . ?
C5A C1A C11A 125.7(5) . . ?
C2A C1A C11A 126.4(5) . . ?
C5A C1A Fe1 70.6(3) . . ?
C2A C1A Fe1 70.1(3) . . ?
C11A C1A Fe1 126.5(4) . . ?
C1A C2A C3A 107.4(4) . . ?
C1A C2A C12A 125.5(5) . . ?
C3A C2A C12A 127.0(5) . . ?
C1A C2A Fe1 70.2(3) . . ?
C3A C2A Fe1 70.0(3) . . ?
C12A C2A Fe1 128.2(4) . . ?
C4A C3A C2A 108.1(4) . . ?
C4A C3A C13A 125.5(5) . . ?
C2A C3A C13A 126.3(5) . . ?
C4A C3A Fe1 70.6(3) . . ?
C2A C3A Fe1 70.1(3) . . ?
C13A C3A Fe1 125.5(4) . . ?
C5A C4A C3A 107.8(4) . . ?
C5A C4A C14A 126.7(5) . . ?
C3A C4A C14A 125.4(5) . . ?
C5A C4A Fe1 70.6(3) . . ?
C3A C4A Fe1 69.8(3) . . ?
C14A C4A Fe1 127.5(4) . . ?
C4A C5A C1A 108.8(5) . . ?
C4A C5A C15A 125.4(5) . . ?
C1A C5A C15A 125.7(5) . . ?
C4A C5A Fe1 70.3(3) . . ?
C1A C5A Fe1 70.0(3) . . ?
C15A C5A Fe1 124.1(4) . . ?
C7A C6A C10A 107.6(4) . . ?
C7A C6A C16A 126.7(5) . . ?
C10A C6A C16A 125.7(5) . . ?
C7A C6A Fe1 69.9(3) . . ?
C10A C6A Fe1 69.6(3) . . ?
C16A C6A Fe1 127.8(4) . . ?
C8A C7A C6A 108.7(4) . . ?
C8A C7A C17A 126.2(5) . . ?
C6A C7A C17A 125.0(4) . . ?
C8A C7A Fe1 69.6(3) . . ?
C6A C7A Fe1 70.5(3) . . ?
C17A C7A Fe1 126.6(4) . . ?
C7A C8A C9A 107.9(4) . . ?
C7A C8A C18A 125.8(5) . . ?
C9A C8A C18A 126.0(5) . . ?
C7A C8A Fe1 70.9(3) . . ?
C9A C8A Fe1 70.4(3) . . ?
C18A C8A Fe1 128.8(3) . . ?
C10A C9A C8A 107.9(4) . . ?
C10A C9A C19A 126.1(5) . . ?
C8A C9A C19A 126.0(5) . . ?
C10A C9A Fe1 70.1(3) . . ?
C8A C9A Fe1 69.2(3) . . ?
C19A C9A Fe1 126.7(4) . . ?
C9A C10A C6A 107.8(4) . . ?
C9A C10A C20A 126.3(5) . . ?
C6A C10A C20A 125.6(5) . . ?
C9A C10A Fe1 70.3(3) . . ?
C6A C10A Fe1 70.2(3) . . ?
C20A C10A Fe1 128.7(4) . . ?
C1A C11A H11A 109.5 . . ?
C1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C2A C12A H12A 109.5 . . ?
C2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C3A C13A H13A 109.5 . . ?
C3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C4A C14A H14A 109.5 . . ?
C4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C5A C15A H15A 109.5 . . ?
C5A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C5A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C6A C16A H16A 109.5 . . ?
C6A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C6A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7A C17A H17A 109.5 . . ?
C7A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C7A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C8A C18A H18A 109.5 . . ?
C8A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C8A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C9A C19A H19A 109.5 . . ?
C9A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C9A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10A C20A H20A 109.5 . . ?
C10A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C10A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C3B Fe2 C3B 180.0 3_666 . ?
C3B Fe2 C4B 139.46(19) 3_666 . ?
C3B Fe2 C4B 40.54(19) . . ?
C3B Fe2 C4B 40.54(19) 3_666 3_666 ?
C3B Fe2 C4B 139.46(19) . 3_666 ?
C4B Fe2 C4B 180.0 . 3_666 ?
C3B Fe2 C2B 140.21(19) 3_666 . ?
C3B Fe2 C2B 39.79(19) . . ?
C4B Fe2 C2B 67.20(19) . . ?
C4B Fe2 C2B 112.80(19) 3_666 . ?
C3B Fe2 C2B 39.79(19) 3_666 3_666 ?
C3B Fe2 C2B 140.21(19) . 3_666 ?
C4B Fe2 C2B 112.80(19) . 3_666 ?
C4B Fe2 C2B 67.20(19) 3_666 3_666 ?
C2B Fe2 C2B 180.00(7) . 3_666 ?
C3B Fe2 C5B 67.48(19) 3_666 3_666 ?
C3B Fe2 C5B 112.52(19) . 3_666 ?
C4B Fe2 C5B 139.8(2) . 3_666 ?
C4B Fe2 C5B 40.2(2) 3_666 3_666 ?
C2B Fe2 C5B 113.31(19) . 3_666 ?
C2B Fe2 C5B 66.69(19) 3_666 3_666 ?
C3B Fe2 C5B 112.52(19) 3_666 . ?
C3B Fe2 C5B 67.48(19) . . ?
C4B Fe2 C5B 40.2(2) . . ?
C4B Fe2 C5B 139.8(2) 3_666 . ?
C2B Fe2 C5B 66.69(19) . . ?
C2B Fe2 C5B 113.31(19) 3_666 . ?
C5B Fe2 C5B 180.0 3_666 . ?
C3B Fe2 C1B 112.93(19) 3_666 . ?
C3B Fe2 C1B 67.07(19) . . ?
C4B Fe2 C1B 67.06(19) . . ?
C4B Fe2 C1B 112.94(19) 3_666 . ?
C2B Fe2 C1B 39.75(18) . . ?
C2B Fe2 C1B 140.26(18) 3_666 . ?
C5B Fe2 C1B 140.54(19) 3_666 . ?
C5B Fe2 C1B 39.46(19) . . ?
C3B Fe2 C1B 67.07(19) 3_666 3_666 ?
C3B Fe2 C1B 112.93(19) . 3_666 ?
C4B Fe2 C1B 112.94(19) . 3_666 ?
C4B Fe2 C1B 67.05(19) 3_666 3_666 ?
C2B Fe2 C1B 140.25(18) . 3_666 ?
C2B Fe2 C1B 39.74(18) 3_666 3_666 ?
C5B Fe2 C1B 39.46(19) 3_666 3_666 ?
C5B Fe2 C1B 140.54(19) . 3_666 ?
C1B Fe2 C1B 180.0 . 3_666 ?
C5B C1B C2B 107.6(4) . . ?
C5B C1B C11B 126.2(5) . . ?
C2B C1B C11B 126.3(4) . . ?
C5B C1B Fe2 69.6(3) . . ?
C2B C1B Fe2 69.1(3) . . ?
C11B C1B Fe2 126.4(3) . . ?
C3B C2B C1B 109.0(4) . . ?
C3B C2B C12B 125.8(5) . . ?
C1B C2B C12B 125.1(4) . . ?
C3B C2B Fe2 69.8(3) . . ?
C1B C2B Fe2 71.2(3) . . ?
C12B C2B Fe2 127.1(3) . . ?
C2B C3B C4B 107.6(4) . . ?
C2B C3B C13B 125.5(5) . . ?
C4B C3B C13B 126.9(5) . . ?
C2B C3B Fe2 70.4(3) . . ?
C4B C3B Fe2 69.8(3) . . ?
C13B C3B Fe2 126.0(3) . . ?
C5B C4B C3B 107.4(4) . . ?
C5B C4B C14B 125.4(5) . . ?
C3B C4B C14B 127.2(5) . . ?
C5B C4B Fe2 70.5(3) . . ?
C3B C4B Fe2 69.6(3) . . ?
C14B C4B Fe2 126.7(4) . . ?
C1B C5B C4B 108.4(4) . . ?
C1B C5B C15B 126.7(5) . . ?
C4B C5B C15B 124.8(5) . . ?
C1B C5B Fe2 71.0(3) . . ?
C4B C5B Fe2 69.3(3) . . ?
C15B C5B Fe2 126.2(4) . . ?
C1B C11B H11D 109.5 . . ?
C1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C2B C12B H12D 109.5 . . ?
C2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C3B C13B H13D 109.5 . . ?
C3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C4B C14B H14D 109.5 . . ?
C4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C5B C15B H15D 109.5 . . ?
C5B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C5B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C3C Fe3 C3C 180.0 3_665 . ?
C3C Fe3 C2C 139.5(2) 3_665 . ?
C3C Fe3 C2C 40.5(2) . . ?
C3C Fe3 C2C 40.5(2) 3_665 3_665 ?
C3C Fe3 C2C 139.5(2) . 3_665 ?
C2C Fe3 C2C 180.0 . 3_665 ?
C3C Fe3 C4C 140.1(2) 3_665 . ?
C3C Fe3 C4C 39.9(2) . . ?
C2C Fe3 C4C 67.2(2) . . ?
C2C Fe3 C4C 112.8(2) 3_665 . ?
C3C Fe3 C4C 39.9(2) 3_665 3_665 ?
C3C Fe3 C4C 140.1(2) . 3_665 ?
C2C Fe3 C4C 112.8(2) . 3_665 ?
C2C Fe3 C4C 67.2(2) 3_665 3_665 ?
C4C Fe3 C4C 180.0(4) . 3_665 ?
C3C Fe3 C1C 67.4(2) 3_665 3_665 ?
C3C Fe3 C1C 112.6(2) . 3_665 ?
C2C Fe3 C1C 140.19(19) . 3_665 ?
C2C Fe3 C1C 39.81(19) 3_665 3_665 ?
C4C Fe3 C1C 113.0(2) . 3_665 ?
C4C Fe3 C1C 67.0(2) 3_665 3_665 ?
C3C Fe3 C1C 112.6(2) 3_665 . ?
C3C Fe3 C1C 67.4(2) . . ?
C2C Fe3 C1C 39.81(19) . . ?
C2C Fe3 C1C 140.2(2) 3_665 . ?
C4C Fe3 C1C 67.0(2) . . ?
C4C Fe3 C1C 113.0(2) 3_665 . ?
C1C Fe3 C1C 180.0 3_665 . ?
C3C Fe3 C5C 67.4(2) 3_665 3_665 ?
C3C Fe3 C5C 112.6(2) . 3_665 ?
C2C Fe3 C5C 113.0(2) . 3_665 ?
C2C Fe3 C5C 67.0(2) 3_665 3_665 ?
C4C Fe3 C5C 139.77(19) . 3_665 ?
C4C Fe3 C5C 40.23(19) 3_665 3_665 ?
C1C Fe3 C5C 39.66(19) 3_665 3_665 ?
C1C Fe3 C5C 140.34(19) . 3_665 ?
C3C Fe3 C5C 112.6(2) 3_665 . ?
C3C Fe3 C5C 67.4(2) . . ?
C2C Fe3 C5C 67.0(2) . . ?
C2C Fe3 C5C 113.0(2) 3_665 . ?
C4C Fe3 C5C 40.23(19) . . ?
C4C Fe3 C5C 139.77(19) 3_665 . ?
C1C Fe3 C5C 140.35(19) 3_665 . ?
C1C Fe3 C5C 39.65(19) . . ?
C5C Fe3 C5C 180.0 3_665 . ?
C2C C1C C5C 108.3(4) . . ?
C2C C1C C11C 125.5(5) . . ?
C5C C1C C11C 126.1(5) . . ?
C2C C1C Fe3 69.3(3) . . ?
C5C C1C Fe3 70.5(3) . . ?
C11C C1C Fe3 128.5(4) . . ?
C1C C2C C3C 108.3(4) . . ?
C1C C2C C12C 124.9(5) . . ?
C3C C2C C12C 126.8(5) . . ?
C1C C2C Fe3 70.9(3) . . ?
C3C C2C Fe3 69.7(3) . . ?
C12C C2C Fe3 126.2(4) . . ?
C4C C3C C2C 107.5(4) . . ?
C4C C3C C13C 126.6(5) . . ?
C2C C3C C13C 125.9(5) . . ?
C4C C3C Fe3 70.4(3) . . ?
C2C C3C Fe3 69.9(3) . . ?
C13C C3C Fe3 125.6(4) . . ?
C3C C4C C5C 108.6(4) . . ?
C3C C4C C14C 125.7(5) . . ?
C5C C4C C14C 125.6(5) . . ?
C3C C4C Fe3 69.8(3) . . ?
C5C C4C Fe3 70.8(3) . . ?
C14C C4C Fe3 128.0(4) . . ?
C1C C5C C4C 107.3(4) . . ?
C1C C5C C15C 126.3(5) . . ?
C4C C5C C15C 126.4(5) . . ?
C1C C5C Fe3 69.9(3) . . ?
C4C C5C Fe3 69.0(3) . . ?
C15C C5C Fe3 125.8(4) . . ?
C1C C11C H11G 109.5 . . ?
C1C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C1C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C2C C12C H12G 109.5 . . ?
C2C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C2C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C3C C13C H13G 109.5 . . ?
C3C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C3C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C4C C14C H14G 109.5 . . ?
C4C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C4C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C5C C15C H15G 109.5 . . ?
C5C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C5C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C21B B1B C39B 114.5(4) . . ?
C21B B1B C27B 115.2(4) . . ?
C39B B1B C27B 101.6(4) . . ?
C21B B1B C33B 99.6(3) . . ?
C39B B1B C33B 114.0(4) . . ?
C27B B1B C33B 112.7(4) . . ?
C22B C21B C26B 113.8(5) . . ?
C22B C21B B1B 125.9(4) . . ?
C26B C21B B1B 119.3(5) . . ?
F1B C22B C21B 121.7(4) . . ?
F1B C22B C23B 114.3(5) . . ?
C21B C22B C23B 124.0(5) . . ?
F2B C23B C24B 121.3(5) . . ?
F2B C23B C22B 119.9(5) . . ?
C24B C23B C22B 118.7(5) . . ?
F3B C24B C23B 119.9(5) . . ?
F3B C24B C25B 120.3(5) . . ?
C23B C24B C25B 119.8(5) . . ?
F4B C25B C24B 120.0(5) . . ?
F4B C25B C26B 120.1(5) . . ?
C24B C25B C26B 119.8(5) . . ?
F5B C26B C25B 116.7(5) . . ?
F5B C26B C21B 119.3(5) . . ?
C25B C26B C21B 123.9(5) . . ?
C28B C27B C32B 112.3(4) . . ?
C28B C27B B1B 127.4(5) . . ?
C32B C27B B1B 120.1(4) . . ?
F6B C28B C29B 115.9(4) . . ?
F6B C28B C27B 120.3(4) . . ?
C29B C28B C27B 123.7(5) . . ?
C30B C29B F7B 119.5(5) . . ?
C30B C29B C28B 120.5(5) . . ?
F7B C29B C28B 120.0(5) . . ?
F8B C30B C29B 122.3(5) . . ?
F8B C30B C31B 118.6(5) . . ?
C29B C30B C31B 119.0(5) . . ?
F9B C31B C32B 122.5(4) . . ?
F9B C31B C30B 119.1(4) . . ?
C32B C31B C30B 118.3(5) . . ?
C31B C32B F10B 116.4(5) . . ?
C31B C32B C27B 126.0(4) . . ?
F10B C32B C27B 117.5(4) . . ?
C34B C33B C38B 113.7(4) . . ?
C34B C33B B1B 125.8(4) . . ?
C38B C33B B1B 119.3(5) . . ?
F11B C34B C35B 115.3(5) . . ?
F11B C34B C33B 120.6(4) . . ?
C35B C34B C33B 124.1(5) . . ?
F12B C35B C34B 120.8(5) . . ?
F12B C35B C36B 119.3(5) . . ?
C34B C35B C36B 119.9(5) . . ?
F13B C36B C37B 121.2(5) . . ?
F13B C36B C35B 120.5(5) . . ?
C37B C36B C35B 118.3(5) . . ?
F14B C37B C38B 121.5(5) . . ?
F14B C37B C36B 118.6(5) . . ?
C38B C37B C36B 119.8(5) . . ?
F15B C38B C37B 115.9(5) . . ?
F15B C38B C33B 120.0(4) . . ?
C37B C38B C33B 124.1(5) . . ?
C44B C39B C40B 114.0(4) . . ?
C44B C39B B1B 119.0(4) . . ?
C40B C39B B1B 126.9(5) . . ?
F16B C40B C39B 121.6(4) . . ?
F16B C40B C41B 115.0(4) . . ?
C39B C40B C41B 123.3(5) . . ?
F17B C41B C42B 119.7(4) . . ?
F17B C41B C40B 120.6(4) . . ?
C42B C41B C40B 119.7(5) . . ?
F18B C42B C41B 119.4(4) . . ?
F18B C42B C43B 121.0(5) . . ?
C41B C42B C43B 119.6(5) . . ?
F19B C43B C42B 120.3(4) . . ?
F19B C43B C44B 120.8(4) . . ?
C42B C43B C44B 119.0(5) . . ?
F20B C44B C39B 120.1(4) . . ?
F20B C44B C43B 115.5(4) . . ?
C39B C44B C43B 124.4(5) . . ?
C27A B1A C33A 115.4(4) . . ?
C27A B1A C21A 114.7(4) . . ?
C33A B1A C21A 101.0(4) . . ?
C27A B1A C39A 100.5(4) . . ?
C33A B1A C39A 113.4(4) . . ?
C21A B1A C39A 112.3(4) . . ?
C22A C21A C26A 113.1(4) . . ?
C22A C21A B1A 120.1(4) . . ?
C26A C21A B1A 126.7(4) . . ?
F1A C22A C23A 115.8(4) . . ?
F1A C22A C21A 119.4(4) . . ?
C23A C22A C21A 124.8(5) . . ?
F2A C23A C22A 121.0(5) . . ?
F2A C23A C24A 120.6(5) . . ?
C22A C23A C24A 118.4(5) . . ?
F3A C24A C25A 121.8(5) . . ?
F3A C24A C23A 118.5(5) . . ?
C25A C24A C23A 119.7(5) . . ?
F4A C25A C24A 119.4(5) . . ?
F4A C25A C26A 120.9(5) . . ?
C24A C25A C26A 119.6(5) . . ?
F5A C26A C25A 115.3(4) . . ?
F5A C26A C21A 120.4(4) . . ?
C25A C26A C21A 124.3(5) . . ?
C32A C27A C28A 114.7(4) . . ?
C32A C27A B1A 125.2(4) . . ?
C28A C27A B1A 119.1(4) . . ?
F6A C28A C27A 120.3(4) . . ?
F6A C28A C29A 116.6(4) . . ?
C27A C28A C29A 123.1(5) . . ?
F7A C29A C30A 120.1(4) . . ?
F7A C29A C28A 120.1(5) . . ?
C30A C29A C28A 119.8(5) . . ?
F8A C30A C29A 120.7(5) . . ?
F8A C30A C31A 119.7(5) . . ?
C29A C30A C31A 119.6(4) . . ?
F9A C31A C30A 120.4(4) . . ?
F9A C31A C32A 120.6(4) . . ?
C30A C31A C32A 118.9(5) . . ?
F10A C32A C27A 121.3(4) . . ?
F10A C32A C31A 114.9(4) . . ?
C27A C32A C31A 123.8(5) . . ?
C34A C33A C38A 113.1(4) . . ?
C34A C33A B1A 119.8(4) . . ?
C38A C33A B1A 126.5(4) . . ?
F11A C34A C35A 117.0(5) . . ?
F11A C34A C33A 117.8(4) . . ?
C35A C34A C33A 125.1(5) . . ?
F12A C35A C34A 121.9(5) . . ?
F12A C35A C36A 119.4(4) . . ?
C34A C35A C36A 118.7(5) . . ?
C37A C36A F13A 121.3(5) . . ?
C37A C36A C35A 119.1(5) . . ?
F13A C36A C35A 119.6(4) . . ?
C36A C37A F14A 119.6(4) . . ?
C36A C37A C38A 120.6(5) . . ?
F14A C37A C38A 119.8(5) . . ?
F15A C38A C37A 115.4(4) . . ?
F15A C38A C33A 121.4(4) . . ?
C37A C38A C33A 123.2(5) . . ?
C44A C39A C40A 112.9(4) . . ?
C44A C39A B1A 127.4(4) . . ?
C40A C39A B1A 119.0(4) . . ?
F16A C40A C41A 116.7(4) . . ?
F16A C40A C39A 119.4(4) . . ?
C41A C40A C39A 123.9(5) . . ?
F17A C41A C42 120.3(5) . . ?
F17A C41A C40A 119.5(5) . . ?
C42 C41A C40A 120.1(5) . . ?
F18A C42 C43A 121.6(5) . . ?
F18A C42 C41A 120.3(5) . . ?
C43A C42 C41A 118.1(5) . . ?
C42 C43A F19A 118.9(5) . . ?
C42 C43A C44A 120.7(5) . . ?
F19A C43A C44A 120.4(5) . . ?
F20A C44A C39A 121.1(4) . . ?
F20A C44A C43A 114.7(5) . . ?
C39A C44A C43A 124.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A 0.4(6) . . . . ?
C11A C1A C2A C3A 178.4(5) . . . . ?
Fe1 C1A C2A C3A -60.4(3) . . . . ?
C5A C1A C2A C12A -175.8(5) . . . . ?
C11A C1A C2A C12A 2.1(8) . . . . ?
Fe1 C1A C2A C12A 123.4(5) . . . . ?
C5A C1A C2A Fe1 60.8(4) . . . . ?
C11A C1A C2A Fe1 -121.3(5) . . . . ?
C1A C2A C3A C4A -0.1(6) . . . . ?
C12A C2A C3A C4A 176.1(5) . . . . ?
Fe1 C2A C3A C4A -60.6(4) . . . . ?
C1A C2A C3A C13A -179.4(5) . . . . ?
C12A C2A C3A C13A -3.2(9) . . . . ?
Fe1 C2A C3A C13A 120.1(5) . . . . ?
C1A C2A C3A Fe1 60.5(4) . . . . ?
C12A C2A C3A Fe1 -123.3(5) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
C13A C3A C4A C5A 179.0(5) . . . . ?
Fe1 C3A C4A C5A -60.6(3) . . . . ?
C2A C3A C4A C14A -177.3(5) . . . . ?
C13A C3A C4A C14A 2.0(8) . . . . ?
Fe1 C3A C4A C14A 122.4(5) . . . . ?
C2A C3A C4A Fe1 60.3(4) . . . . ?
C13A C3A C4A Fe1 -120.3(5) . . . . ?
C3A C4A C5A C1A 0.6(6) . . . . ?
C14A C4A C5A C1A 177.5(5) . . . . ?
Fe1 C4A C5A C1A -59.6(4) . . . . ?
C3A C4A C5A C15A 178.7(5) . . . . ?
C14A C4A C5A C15A -4.4(8) . . . . ?
Fe1 C4A C5A C15A 118.5(5) . . . . ?
C3A C4A C5A Fe1 60.2(4) . . . . ?
C14A C4A C5A Fe1 -122.9(5) . . . . ?
C2A C1A C5A C4A -0.6(6) . . . . ?
C11A C1A C5A C4A -178.6(5) . . . . ?
Fe1 C1A C5A C4A 59.8(3) . . . . ?
C2A C1A C5A C15A -178.7(5) . . . . ?
C11A C1A C5A C15A 3.3(8) . . . . ?
Fe1 C1A C5A C15A -118.3(5) . . . . ?
C2A C1A C5A Fe1 -60.5(4) . . . . ?
C11A C1A C5A Fe1 121.6(5) . . . . ?
C10A C6A C7A C8A -0.3(6) . . . . ?
C16A C6A C7A C8A -177.9(5) . . . . ?
Fe1 C6A C7A C8A 59.3(3) . . . . ?
C10A C6A C7A C17A 178.8(5) . . . . ?
C16A C6A C7A C17A 1.3(8) . . . . ?
Fe1 C6A C7A C17A -121.5(5) . . . . ?
C10A C6A C7A Fe1 -59.6(3) . . . . ?
C16A C6A C7A Fe1 122.8(5) . . . . ?
C6A C7A C8A C9A 1.2(6) . . . . ?
C17A C7A C8A C9A -177.9(5) . . . . ?
Fe1 C7A C8A C9A 61.0(3) . . . . ?
C6A C7A C8A C18A 175.6(5) . . . . ?
C17A C7A C8A C18A -3.5(8) . . . . ?
Fe1 C7A C8A C18A -124.5(5) . . . . ?
C6A C7A C8A Fe1 -59.8(3) . . . . ?
C17A C7A C8A Fe1 121.0(5) . . . . ?
C7A C8A C9A C10A -1.6(6) . . . . ?
C18A C8A C9A C10A -176.0(5) . . . . ?
Fe1 C8A C9A C10A 59.7(3) . . . . ?
C7A C8A C9A C19A 177.8(5) . . . . ?
C18A C8A C9A C19A 3.4(8) . . . . ?
Fe1 C8A C9A C19A -120.9(5) . . . . ?
C7A C8A C9A Fe1 -61.3(3) . . . . ?
C18A C8A C9A Fe1 124.3(5) . . . . ?
C8A C9A C10A C6A 1.4(6) . . . . ?
C19A C9A C10A C6A -178.0(5) . . . . ?
Fe1 C9A C10A C6A 60.5(3) . . . . ?
C8A C9A C10A C20A 176.8(5) . . . . ?
C19A C9A C10A C20A -2.6(8) . . . . ?
Fe1 C9A C10A C20A -124.1(5) . . . . ?
C8A C9A C10A Fe1 -59.1(3) . . . . ?
C19A C9A C10A Fe1 121.5(5) . . . . ?
C7A C6A C10A C9A -0.7(6) . . . . ?
C16A C6A C10A C9A 176.9(5) . . . . ?
Fe1 C6A C10A C9A -60.5(3) . . . . ?
C7A C6A C10A C20A -176.1(5) . . . . ?
C16A C6A C10A C20A 1.5(8) . . . . ?
Fe1 C6A C10A C20A 124.1(5) . . . . ?
C7A C6A C10A Fe1 59.8(3) . . . . ?
C16A C6A C10A Fe1 -122.6(5) . . . . ?
C5B C1B C2B C3B -0.6(6) . . . . ?
C11B C1B C2B C3B 179.7(5) . . . . ?
Fe2 C1B C2B C3B -59.8(3) . . . . ?
C5B C1B C2B C12B -178.2(5) . . . . ?
C11B C1B C2B C12B 2.1(8) . . . . ?
Fe2 C1B C2B C12B 122.6(5) . . . . ?
C5B C1B C2B Fe2 59.2(3) . . . . ?
C11B C1B C2B Fe2 -120.5(5) . . . . ?
C1B C2B C3B C4B 0.4(6) . . . . ?
C12B C2B C3B C4B 178.0(5) . . . . ?
Fe2 C2B C3B C4B -60.2(3) . . . . ?
C1B C2B C3B C13B -178.6(4) . . . . ?
C12B C2B C3B C13B -1.0(8) . . . . ?
Fe2 C2B C3B C13B 120.8(5) . . . . ?
C1B C2B C3B Fe2 60.6(3) . . . . ?
C12B C2B C3B Fe2 -121.8(5) . . . . ?
C2B C3B C4B C5B -0.1(5) . . . . ?
C13B C3B C4B C5B 178.9(5) . . . . ?
Fe2 C3B C4B C5B -60.6(3) . . . . ?
C2B C3B C4B C14B -178.2(5) . . . . ?
C13B C3B C4B C14B 0.8(8) . . . . ?
Fe2 C3B C4B C14B 121.3(5) . . . . ?
C2B C3B C4B Fe2 60.6(3) . . . . ?
C13B C3B C4B Fe2 -120.4(5) . . . . ?
C2B C1B C5B C4B 0.6(5) . . . . ?
C11B C1B C5B C4B -179.7(5) . . . . ?
Fe2 C1B C5B C4B 59.4(3) . . . . ?
C2B C1B C5B C15B 179.7(5) . . . . ?
C11B C1B C5B C15B -0.6(8) . . . . ?
Fe2 C1B C5B C15B -121.4(5) . . . . ?
C2B C1B C5B Fe2 -58.8(3) . . . . ?
C11B C1B C5B Fe2 120.8(5) . . . . ?
C3B C4B C5B C1B -0.3(5) . . . . ?
C14B C4B C5B C1B 177.8(5) . . . . ?
Fe2 C4B C5B C1B -60.5(3) . . . . ?
C3B C4B C5B C15B -179.5(5) . . . . ?
C14B C4B C5B C15B -1.4(8) . . . . ?
Fe2 C4B C5B C15B 120.4(5) . . . . ?
C3B C4B C5B Fe2 60.1(3) . . . . ?
C14B C4B C5B Fe2 -121.7(5) . . . . ?
C5C C1C C2C C3C 0.1(6) . . . . ?
C11C C1C C2C C3C 177.0(5) . . . . ?
Fe3 C1C C2C C3C -59.9(4) . . . . ?
C5C C1C C2C C12C -178.7(5) . . . . ?
C11C C1C C2C C12C -1.8(8) . . . . ?
Fe3 C1C C2C C12C 121.3(5) . . . . ?
C5C C1C C2C Fe3 59.9(4) . . . . ?
C11C C1C C2C Fe3 -123.2(5) . . . . ?
C1C C2C C3C C4C 0.0(6) . . . . ?
C12C C2C C3C C4C 178.8(5) . . . . ?
Fe3 C2C C3C C4C -60.6(4) . . . . ?
C1C C2C C3C C13C -179.4(5) . . . . ?
C12C C2C C3C C13C -0.7(9) . . . . ?
Fe3 C2C C3C C13C 119.9(5) . . . . ?
C1C C2C C3C Fe3 60.6(4) . . . . ?
C12C C2C C3C Fe3 -120.6(6) . . . . ?
C2C C3C C4C C5C -0.1(6) . . . . ?
C13C C3C C4C C5C 179.4(5) . . . . ?
Fe3 C3C C4C C5C -60.4(4) . . . . ?
C2C C3C C4C C14C -176.8(5) . . . . ?
C13C C3C C4C C14C 2.6(9) . . . . ?
Fe3 C3C C4C C14C 122.9(5) . . . . ?
C2C C3C C4C Fe3 60.3(4) . . . . ?
C13C C3C C4C Fe3 -120.3(5) . . . . ?
C2C C1C C5C C4C -0.1(6) . . . . ?
C11C C1C C5C C4C -177.0(5) . . . . ?
Fe3 C1C C5C C4C 59.1(3) . . . . ?
C2C C1C C5C C15C -179.5(5) . . . . ?
C11C C1C C5C C15C 3.7(8) . . . . ?
Fe3 C1C C5C C15C -120.3(5) . . . . ?
C2C C1C C5C Fe3 -59.2(4) . . . . ?
C11C C1C C5C Fe3 123.9(5) . . . . ?
C3C C4C C5C C1C 0.1(6) . . . . ?
C14C C4C C5C C1C 176.9(5) . . . . ?
Fe3 C4C C5C C1C -59.6(3) . . . . ?
C3C C4C C5C C15C 179.5(5) . . . . ?
C14C C4C C5C C15C -3.8(9) . . . . ?
Fe3 C4C C5C C15C 119.7(5) . . . . ?
C3C C4C C5C Fe3 59.8(4) . . . . ?
C14C C4C C5C Fe3 -123.5(5) . . . . ?
C39B B1B C21B C22B -21.5(7) . . . . ?
C27B B1B C21B C22B -138.7(5) . . . . ?
C33B B1B C21B C22B 100.5(5) . . . . ?
C39B B1B C21B C26B 170.9(4) . . . . ?
C27B B1B C21B C26B 53.7(6) . . . . ?
C33B B1B C21B C26B -67.1(5) . . . . ?
C26B C21B C22B F1B 179.9(4) . . . . ?
B1B C21B C22B F1B 11.7(7) . . . . ?
C26B C21B C22B C23B -1.0(7) . . . . ?
B1B C21B C22B C23B -169.2(5) . . . . ?
F1B C22B C23B F2B -0.9(7) . . . . ?
C21B C22B C23B F2B -180.0(5) . . . . ?
F1B C22B C23B C24B -178.8(4) . . . . ?
C21B C22B C23B C24B 2.1(8) . . . . ?
F2B C23B C24B F3B 1.7(8) . . . . ?
C22B C23B C24B F3B 179.6(4) . . . . ?
F2B C23B C24B C25B -179.1(5) . . . . ?
C22B C23B C24B C25B -1.2(8) . . . . ?
F3B C24B C25B F4B -0.4(7) . . . . ?
C23B C24B C25B F4B -179.6(4) . . . . ?
F3B C24B C25B C26B 178.7(4) . . . . ?
C23B C24B C25B C26B -0.5(8) . . . . ?
F4B C25B C26B F5B -1.8(7) . . . . ?
C24B C25B C26B F5B 179.1(4) . . . . ?
F4B C25B C26B C21B -179.3(4) . . . . ?
C24B C25B C26B C21B 1.6(8) . . . . ?
C22B C21B C26B F5B -178.2(4) . . . . ?
B1B C21B C26B F5B -9.2(7) . . . . ?
C22B C21B C26B C25B -0.8(7) . . . . ?
B1B C21B C26B C25B 168.2(5) . . . . ?
C21B B1B C27B C28B 18.6(7) . . . . ?
C39B B1B C27B C28B -105.7(5) . . . . ?
C33B B1B C27B C28B 131.9(5) . . . . ?
C21B B1B C27B C32B -166.0(4) . . . . ?
C39B B1B C27B C32B 69.7(5) . . . . ?
C33B B1B C27B C32B -52.7(6) . . . . ?
C32B C27B C28B F6B -178.7(4) . . . . ?
B1B C27B C28B F6B -3.0(7) . . . . ?
C32B C27B C28B C29B 0.9(7) . . . . ?
B1B C27B C28B C29B 176.6(5) . . . . ?
F6B C28B C29B C30B -179.8(4) . . . . ?
C27B C28B C29B C30B 0.6(8) . . . . ?
F6B C28B C29B F7B -1.1(7) . . . . ?
C27B C28B C29B F7B 179.3(4) . . . . ?
F7B C29B C30B F8B 0.8(7) . . . . ?
C28B C29B C30B F8B 179.5(4) . . . . ?
F7B C29B C30B C31B 178.0(4) . . . . ?
C28B C29B C30B C31B -3.3(7) . . . . ?
F8B C30B C31B F9B -0.5(7) . . . . ?
C29B C30B C31B F9B -177.8(4) . . . . ?
F8B C30B C31B C32B -178.3(4) . . . . ?
C29B C30B C31B C32B 4.4(7) . . . . ?
F9B C31B C32B F10B 2.2(7) . . . . ?
C30B C31B C32B F10B 179.9(4) . . . . ?
F9B C31B C32B C27B 179.2(4) . . . . ?
C30B C31B C32B C27B -3.1(8) . . . . ?
C28B C27B C32B C31B 0.4(7) . . . . ?
B1B C27B C32B C31B -175.7(5) . . . . ?
C28B C27B C32B F10B 177.4(4) . . . . ?
B1B C27B C32B F10B 1.3(6) . . . . ?
C21B B1B C33B C34B 98.7(6) . . . . ?
C39B B1B C33B C34B -139.0(5) . . . . ?
C27B B1B C33B C34B -23.8(7) . . . . ?
C21B B1B C33B C38B -68.0(5) . . . . ?
C39B B1B C33B C38B 54.3(6) . . . . ?
C27B B1B C33B C38B 169.5(4) . . . . ?
C38B C33B C34B F11B 179.1(4) . . . . ?
B1B C33B C34B F11B 11.8(7) . . . . ?
C38B C33B C34B C35B 0.8(7) . . . . ?
B1B C33B C34B C35B -166.5(5) . . . . ?
F11B C34B C35B F12B -0.4(7) . . . . ?
C33B C34B C35B F12B 178.0(5) . . . . ?
F11B C34B C35B C36B 178.8(4) . . . . ?
C33B C34B C35B C36B -2.8(8) . . . . ?
F12B C35B C36B F13B 0.1(8) . . . . ?
C34B C35B C36B F13B -179.1(5) . . . . ?
F12B C35B C36B C37B -178.4(5) . . . . ?
C34B C35B C36B C37B 2.4(8) . . . . ?
F13B C36B C37B F14B 4.1(8) . . . . ?
C35B C36B C37B F14B -177.4(5) . . . . ?
F13B C36B C37B C38B -178.7(5) . . . . ?
C35B C36B C37B C38B -0.2(8) . . . . ?
F14B C37B C38B F15B -5.2(7) . . . . ?
C36B C37B C38B F15B 177.7(5) . . . . ?
F14B C37B C38B C33B 175.2(5) . . . . ?
C36B C37B C38B C33B -1.8(8) . . . . ?
C34B C33B C38B F15B -178.0(4) . . . . ?
B1B C33B C38B F15B -9.8(7) . . . . ?
C34B C33B C38B C37B 1.5(7) . . . . ?
B1B C33B C38B C37B 169.8(5) . . . . ?
C21B B1B C39B C44B -54.7(6) . . . . ?
C27B B1B C39B C44B 70.1(5) . . . . ?
C33B B1B C39B C44B -168.4(4) . . . . ?
C21B B1B C39B C40B 129.8(5) . . . . ?
C27B B1B C39B C40B -105.4(5) . . . . ?
C33B B1B C39B C40B 16.1(7) . . . . ?
C44B C39B C40B F16B -178.1(4) . . . . ?
B1B C39B C40B F16B -2.4(8) . . . . ?
C44B C39B C40B C41B 0.1(7) . . . . ?
B1B C39B C40B C41B 175.8(5) . . . . ?
F16B C40B C41B F17B -2.7(6) . . . . ?
C39B C40B C41B F17B 179.0(4) . . . . ?
F16B C40B C41B C42B 178.9(4) . . . . ?
C39B C40B C41B C42B 0.6(8) . . . . ?
F17B C41B C42B F18B 0.6(7) . . . . ?
C40B C41B C42B F18B 179.0(4) . . . . ?
F17B C41B C42B C43B -178.6(4) . . . . ?
C40B C41B C42B C43B -0.2(7) . . . . ?
F18B C42B C43B F19B 0.8(7) . . . . ?
C41B C42B C43B F19B -180.0(4) . . . . ?
F18B C42B C43B C44B 180.0(4) . . . . ?
C41B C42B C43B C44B -0.8(7) . . . . ?
C40B C39B C44B F20B 178.7(4) . . . . ?
B1B C39B C44B F20B 2.6(7) . . . . ?
C40B C39B C44B C43B -1.2(7) . . . . ?
B1B C39B C44B C43B -177.3(5) . . . . ?
F19B C43B C44B F20B 0.9(7) . . . . ?
C42B C43B C44B F20B -178.3(4) . . . . ?
F19B C43B C44B C39B -179.2(4) . . . . ?
C42B C43B C44B C39B 1.6(8) . . . . ?
C27A B1A C21A C22A 165.0(4) . . . . ?
C33A B1A C21A C22A -70.2(5) . . . . ?
C39A B1A C21A C22A 51.1(6) . . . . ?
C27A B1A C21A C26A -19.1(7) . . . . ?
C33A B1A C21A C26A 105.7(5) . . . . ?
C39A B1A C21A C26A -133.1(5) . . . . ?
C26A C21A C22A F1A -178.5(4) . . . . ?
B1A C21A C22A F1A -2.1(7) . . . . ?
C26A C21A C22A C23A 0.8(7) . . . . ?
B1A C21A C22A C23A 177.2(5) . . . . ?
F1A C22A C23A F2A -0.4(7) . . . . ?
C21A C22A C23A F2A -179.7(4) . . . . ?
F1A C22A C23A C24A 180.0(4) . . . . ?
C21A C22A C23A C24A 0.7(8) . . . . ?
F2A C23A C24A F3A -2.0(7) . . . . ?
C22A C23A C24A F3A 177.6(4) . . . . ?
F2A C23A C24A C25A 178.2(4) . . . . ?
C22A C23A C24A C25A -2.2(7) . . . . ?
F3A C24A C25A F4A 1.5(7) . . . . ?
C23A C24A C25A F4A -178.7(4) . . . . ?
F3A C24A C25A C26A -177.6(4) . . . . ?
C23A C24A C25A C26A 2.2(7) . . . . ?
F4A C25A C26A F5A 1.5(7) . . . . ?
C24A C25A C26A F5A -179.4(4) . . . . ?
F4A C25A C26A C21A -179.7(4) . . . . ?
C24A C25A C26A C21A -0.7(8) . . . . ?
C22A C21A C26A F5A 177.9(4) . . . . ?
B1A C21A C26A F5A 1.8(7) . . . . ?
C22A C21A C26A C25A -0.8(7) . . . . ?
B1A C21A C26A C25A -176.9(5) . . . . ?
C33A B1A C27A C32A 22.6(7) . . . . ?
C21A B1A C27A C32A 139.4(5) . . . . ?
C39A B1A C27A C32A -99.8(5) . . . . ?
C33A B1A C27A C28A -169.5(4) . . . . ?
C21A B1A C27A C28A -52.6(6) . . . . ?
C39A B1A C27A C28A 68.1(5) . . . . ?
C32A C27A C28A F6A 179.4(4) . . . . ?
B1A C27A C28A F6A 10.2(6) . . . . ?
C32A C27A C28A C29A 0.2(7) . . . . ?
B1A C27A C28A C29A -169.0(4) . . . . ?
F6A C28A C29A F7A 1.6(6) . . . . ?
C27A C28A C29A F7A -179.2(4) . . . . ?
F6A C28A C29A C30A -178.4(4) . . . . ?
C27A C28A C29A C30A 0.8(7) . . . . ?
F7A C29A C30A F8A -0.2(7) . . . . ?
C28A C29A C30A F8A 179.8(4) . . . . ?
F7A C29A C30A C31A 179.5(4) . . . . ?
C28A C29A C30A C31A -0.5(7) . . . . ?
F8A C30A C31A F9A 0.5(7) . . . . ?
C29A C30A C31A F9A -179.2(4) . . . . ?
F8A C30A C31A C32A 178.9(4) . . . . ?
C29A C30A C31A C32A -0.8(7) . . . . ?
C28A C27A C32A F10A 178.9(4) . . . . ?
B1A C27A C32A F10A -12.6(7) . . . . ?
C28A C27A C32A C31A -1.6(7) . . . . ?
B1A C27A C32A C31A 166.9(5) . . . . ?
F9A C31A C32A F10A -0.1(6) . . . . ?
C30A C31A C32A F10A -178.6(4) . . . . ?
F9A C31A C32A C27A -179.7(4) . . . . ?
C30A C31A C32A C27A 1.9(7) . . . . ?
C27A B1A C33A C34A 55.4(6) . . . . ?
C21A B1A C33A C34A -68.9(5) . . . . ?
C39A B1A C33A C34A 170.6(4) . . . . ?
C27A B1A C33A C38A -133.7(5) . . . . ?
C21A B1A C33A C38A 102.0(5) . . . . ?
C39A B1A C33A C38A -18.5(7) . . . . ?
C38A C33A C34A F11A -177.4(4) . . . . ?
B1A C33A C34A F11A -5.4(7) . . . . ?
C38A C33A C34A C35A -0.8(7) . . . . ?
B1A C33A C34A C35A 171.3(5) . . . . ?
F11A C34A C35A F12A -3.9(7) . . . . ?
C33A C34A C35A F12A 179.4(4) . . . . ?
F11A C34A C35A C36A 177.1(4) . . . . ?
C33A C34A C35A C36A 0.4(8) . . . . ?
F12A C35A C36A C37A -179.8(4) . . . . ?
C34A C35A C36A C37A -0.9(7) . . . . ?
F12A C35A C36A F13A 2.0(7) . . . . ?
C34A C35A C36A F13A -179.1(4) . . . . ?
F13A C36A C37A F14A -0.3(7) . . . . ?
C35A C36A C37A F14A -178.4(4) . . . . ?
F13A C36A C37A C38A 179.9(4) . . . . ?
C35A C36A C37A C38A 1.7(8) . . . . ?
C36A C37A C38A F15A 178.6(5) . . . . ?
F14A C37A C38A F15A -1.3(7) . . . . ?
C36A C37A C38A C33A -2.2(8) . . . . ?
F14A C37A C38A C33A 177.9(4) . . . . ?
C34A C33A C38A F15A -179.2(4) . . . . ?
B1A C33A C38A F15A 9.4(8) . . . . ?
C34A C33A C38A C37A 1.6(7) . . . . ?
B1A C33A C38A C37A -169.8(5) . . . . ?
C27A B1A C39A C44A -100.7(5) . . . . ?
C33A B1A C39A C44A 135.5(5) . . . . ?
C21A B1A C39A C44A 21.7(7) . . . . ?
C27A B1A C39A C40A 69.0(5) . . . . ?
C33A B1A C39A C40A -54.8(6) . . . . ?
C21A B1A C39A C40A -168.6(4) . . . . ?
C44A C39A C40A F16A 178.1(4) . . . . ?
B1A C39A C40A F16A 7.0(6) . . . . ?
C44A C39A C40A C41A -2.3(7) . . . . ?
B1A C39A C40A C41A -173.4(5) . . . . ?
F16A C40A C41A F17A 1.5(7) . . . . ?
C39A C40A C41A F17A -178.1(4) . . . . ?
F16A C40A C41A C42 -176.9(5) . . . . ?
C39A C40A C41A C42 3.5(8) . . . . ?
F17A C41A C42 F18A -0.9(8) . . . . ?
C40A C41A C42 F18A 177.5(5) . . . . ?
F17A C41A C42 C43A 178.7(5) . . . . ?
C40A C41A C42 C43A -3.0(8) . . . . ?
F18A C42 C43A F19A -1.3(8) . . . . ?
C41A C42 C43A F19A 179.1(5) . . . . ?
F18A C42 C43A C44A -178.9(5) . . . . ?
C41A C42 C43A C44A 1.6(8) . . . . ?
C40A C39A C44A F20A -178.9(4) . . . . ?
B1A C39A C44A F20A -8.7(7) . . . . ?
C40A C39A C44A C43A 0.8(7) . . . . ?
B1A C39A C44A C43A 171.1(5) . . . . ?
C42 C43A C44A F20A 179.2(4) . . . . ?
F19A C43A C44A F20A 1.7(7) . . . . ?
C42 C43A C44A C39A -0.6(8) . . . . ?
F19A C43A C44A C39A -178.1(4) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.082


####################################################################### 
# 
# 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_[Ag(MeCN)4][B(C6F5)4]
_database_code_depnum_ccdc_archive 'CCDC 2045746'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C8 H12 N4 Ag'
_chemical_formula_sum            'C32 H12 Ag B F20 N4'
_chemical_formula_weight         951.14

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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'

_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                   10.9055(6)
_cell_length_b                   16.9646(4)
_cell_length_c                   19.0513(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.764(9)
_cell_angle_gamma                90
_cell_volume                     3408.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10462
_cell_measurement_theta_min      2.3640
_cell_measurement_theta_max      29.5760

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.953
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            28046
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6352
_reflns_number_gt                5440
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0295P)²+2.6365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6352
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Ag1 Ag 0.35626(2) 0.29645(2) 0.66977(2) 0.03392(7) Uani 1 1 d . . . . .
F1 F 0.68387(11) 0.35736(7) 0.52342(6) 0.0188(3) Uani 1 1 d . . . . .
F2 F 0.48135(12) 0.29039(8) 0.43960(6) 0.0265(3) Uani 1 1 d . . . . .
F3 F 0.38586(12) 0.15379(8) 0.47887(7) 0.0304(3) Uani 1 1 d . . . . .
F4 F 0.50306(12) 0.08525(7) 0.60869(7) 0.0293(3) Uani 1 1 d . . . . .
F5 F 0.71064(11) 0.15042(7) 0.69394(6) 0.0191(3) Uani 1 1 d . . . . .
F6 F 0.66803(11) 0.42566(7) 0.66079(6) 0.0177(3) Uani 1 1 d . . . . .
F7 F 0.54414(12) 0.47716(7) 0.75601(7) 0.0239(3) Uani 1 1 d . . . . .
F8 F 0.57740(13) 0.40502(8) 0.88738(7) 0.0281(3) Uani 1 1 d . . . . .
F9 F 0.73758(12) 0.27952(7) 0.92011(6) 0.0246(3) Uani 1 1 d . . . . .
F10 F 0.85660(11) 0.22485(7) 0.82641(6) 0.0185(3) Uani 1 1 d . . . . .
F11 F 0.91646(11) 0.28289(7) 0.54011(6) 0.0176(3) Uani 1 1 d . . . . .
F12 F 1.06744(11) 0.38073(7) 0.49158(6) 0.0211(3) Uani 1 1 d . . . . .
F13 F 1.15427(11) 0.51561(7) 0.56608(6) 0.0214(3) Uani 1 1 d . . . . .
F14 F 1.08017(12) 0.55079(7) 0.68861(7) 0.0223(3) Uani 1 1 d . . . . .
F15 F 0.93015(11) 0.45509(7) 0.73771(6) 0.0182(3) Uani 1 1 d . . . . .
F16 F 0.88216(11) 0.13616(7) 0.60167(6) 0.0191(3) Uani 1 1 d . . . . .
F17 F 1.08411(12) 0.04702(7) 0.64394(7) 0.0246(3) Uani 1 1 d . . . . .
F18 F 1.26827(12) 0.08154(7) 0.76717(7) 0.0277(3) Uani 1 1 d . . . . .
F19 F 1.24586(12) 0.21485(7) 0.84302(7) 0.0273(3) Uani 1 1 d . . . . .
F20 F 1.04847(11) 0.31039(7) 0.79787(6) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.47572(19) 0.20961(11) 0.74634(11) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.2906(2) 0.37991(13) 0.74692(12) 0.0339(5) Uani 1 1 d . . . . .
N3 N 0.2132(2) 0.22303(13) 0.58415(12) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.38558(18) 0.38198(12) 0.58083(11) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.5335(2) 0.16483(13) 0.78533(12) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.6109(2) 0.10817(13) 0.83499(12) 0.0254(5) Uani 1 1 d . . . . .
H2A H 0.667352 0.080763 0.810427 0.038 Uiso 1 1 calc R U . . .
H2B H 0.555786 0.069727 0.850240 0.038 Uiso 1 1 calc R U . . .
H2C H 0.661723 0.135916 0.877682 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2674(2) 0.41731(14) 0.79133(14) 0.0265(5) Uani 1 1 d . . . . .
C4 C 0.2358(2) 0.46529(14) 0.84741(13) 0.0312(6) Uani 1 1 d . . . . .
H4A H 0.235393 0.521042 0.833887 0.047 Uiso 1 1 calc R U . . .
H4B H 0.298962 0.456773 0.893586 0.047 Uiso 1 1 calc R U . . .
H4C H 0.151709 0.450422 0.852597 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1473(2) 0.19334(15) 0.53575(14) 0.0300(6) Uani 1 1 d . . . . .
C6 C 0.0599(3) 0.1551(2) 0.47447(15) 0.0495(8) Uani 1 1 d . . . . .
H6A H 0.063095 0.181810 0.429387 0.074 Uiso 1 1 calc R U . . .
H6B H -0.026474 0.157920 0.480707 0.074 Uiso 1 1 calc R U . . .
H6C H 0.084274 0.099705 0.472143 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3591(2) 0.41258(13) 0.52582(13) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.3255(2) 0.45143(14) 0.45548(12) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.295978 0.412033 0.417281 0.044 Uiso 1 1 calc R U . . .
H8B H 0.399944 0.478659 0.447435 0.044 Uiso 1 1 calc R U . . .
H8C H 0.257754 0.489772 0.454327 0.044 Uiso 1 1 calc R U . . .
C9 C 0.71116(18) 0.25667(12) 0.61352(10) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.64547(19) 0.28886(11) 0.54777(11) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.5383(2) 0.25552(13) 0.50285(11) 0.0193(5) Uani 1 1 d . . . . .
C12 C 0.4900(2) 0.18699(13) 0.52246(12) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.5488(2) 0.15272(12) 0.58798(12) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.65566(19) 0.18776(12) 0.63079(11) 0.0156(4) Uani 1 1 d . . . . .
C15 C 0.77236(19) 0.32387(11) 0.73817(10) 0.0130(4) Uani 1 1 d . . . . .
C16 C 0.68799(19) 0.38734(11) 0.72496(10) 0.0144(4) Uani 1 1 d . . . . .
C17 C 0.62351(19) 0.41518(12) 0.77296(11) 0.0172(4) Uani 1 1 d . . . . .
C18 C 0.6402(2) 0.37948(13) 0.83958(11) 0.0195(5) Uani 1 1 d . . . . .
C19 C 0.7213(2) 0.31622(12) 0.85574(11) 0.0171(4) Uani 1 1 d . . . . .
C20 C 0.78329(19) 0.28952(11) 0.80542(11) 0.0146(4) Uani 1 1 d . . . . .
C21 C 0.91109(18) 0.36363(11) 0.64052(10) 0.0127(4) Uani 1 1 d . . . . .
C22 C 0.95296(19) 0.34967(11) 0.57840(11) 0.0141(4) Uani 1 1 d . . . . .
C23 C 1.03243(19) 0.39848(12) 0.55266(10) 0.0158(4) Uani 1 1 d . . . . .
C24 C 1.07551(19) 0.46713(12) 0.58960(11) 0.0170(4) Uani 1 1 d . . . . .
C25 C 1.03688(19) 0.48465(11) 0.65105(11) 0.0162(4) Uani 1 1 d . . . . .
C26 C 0.95795(19) 0.43346(12) 0.67508(10) 0.0145(4) Uani 1 1 d . . . . .
C27 C 0.95065(19) 0.22799(11) 0.69912(10) 0.0136(4) Uani 1 1 d . . . . .
C28 C 0.96872(19) 0.15967(12) 0.66289(11) 0.0152(4) Uani 1 1 d . . . . .
C29 C 1.0730(2) 0.11107(12) 0.68390(11) 0.0183(5) Uani 1 1 d . . . . .
C30 C 1.1669(2) 0.12886(12) 0.74484(12) 0.0191(5) Uani 1 1 d . . . . .
C31 C 1.1556(2) 0.19636(12) 0.78284(11) 0.0189(5) Uani 1 1 d . . . . .
C32 C 1.05115(19) 0.24382(12) 0.75874(11) 0.0157(4) Uani 1 1 d . . . . .
B1 B 0.8353(2) 0.29338(13) 0.67272(12) 0.0129(5) 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
Ag1 N1 2.242(2) . ?
Ag1 N2 2.283(2) . ?
Ag1 N3 2.313(2) . ?
Ag1 N4 2.314(2) . ?
F1 C10 1.356(2) . ?
F2 C11 1.344(2) . ?
F3 C12 1.348(2) . ?
F4 C13 1.347(2) . ?
F5 C14 1.357(2) . ?
F6 C16 1.352(2) . ?
F7 C17 1.348(2) . ?
F8 C18 1.343(2) . ?
F9 C19 1.346(2) . ?
F10 C20 1.356(2) . ?
F11 C22 1.351(2) . ?
F12 C23 1.348(2) . ?
F13 C24 1.346(2) . ?
F14 C25 1.350(2) . ?
F15 C26 1.355(2) . ?
F16 C28 1.360(2) . ?
F17 C29 1.350(2) . ?
F18 C30 1.345(2) . ?
F19 C31 1.344(2) . ?
F20 C32 1.358(2) . ?
N1 C1 1.135(3) . ?
N2 C3 1.137(3) . ?
N3 C5 1.132(3) . ?
N4 C7 1.139(3) . ?
C1 C2 1.458(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.453(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.458(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.454(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(3) . ?
C9 C14 1.394(3) . ?
C9 B1 1.648(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.367(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.375(3) . ?
C15 C20 1.385(3) . ?
C15 C16 1.397(3) . ?
C15 B1 1.652(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.375(3) . ?
C19 C20 1.382(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.393(3) . ?
C21 B1 1.654(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.374(3) . ?
C25 C26 1.380(3) . ?
C27 C28 1.389(3) . ?
C27 C32 1.389(3) . ?
C27 B1 1.656(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.371(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.375(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
N1 Ag1 N2 102.37(7) . . ?
N1 Ag1 N3 106.30(7) . . ?
N2 Ag1 N3 121.47(8) . . ?
N1 Ag1 N4 136.27(7) . . ?
N2 Ag1 N4 101.95(8) . . ?
N3 Ag1 N4 90.89(7) . . ?
C1 N1 Ag1 178.28(19) . . ?
C3 N2 Ag1 172.4(2) . . ?
C5 N3 Ag1 171.0(2) . . ?
C7 N4 Ag1 155.47(18) . . ?
N1 C1 C2 178.4(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 179.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 178.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 179.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 112.84(18) . . ?
C10 C9 B1 127.92(18) . . ?
C14 C9 B1 119.08(17) . . ?
F1 C10 C11 115.16(17) . . ?
F1 C10 C9 120.86(17) . . ?
C11 C10 C9 123.98(19) . . ?
F2 C11 C12 119.80(19) . . ?
F2 C11 C10 120.00(19) . . ?
C12 C11 C10 120.20(19) . . ?
F3 C12 C11 120.7(2) . . ?
F3 C12 C13 120.4(2) . . ?
C11 C12 C13 118.91(19) . . ?
F4 C13 C14 120.96(19) . . ?
F4 C13 C12 120.14(19) . . ?
C14 C13 C12 118.89(19) . . ?
F5 C14 C13 116.12(18) . . ?
F5 C14 C9 118.72(17) . . ?
C13 C14 C9 125.15(19) . . ?
C20 C15 C16 112.85(18) . . ?
C20 C15 B1 127.75(18) . . ?
C16 C15 B1 119.13(17) . . ?
F6 C16 C17 116.45(17) . . ?
F6 C16 C15 118.70(18) . . ?
C17 C16 C15 124.85(19) . . ?
F7 C17 C16 121.07(18) . . ?
F7 C17 C18 119.35(19) . . ?
C16 C17 C18 119.58(19) . . ?
F8 C18 C19 120.68(19) . . ?
F8 C18 C17 120.87(19) . . ?
C19 C18 C17 118.44(19) . . ?
F9 C19 C18 119.52(19) . . ?
F9 C19 C20 120.40(18) . . ?
C18 C19 C20 120.05(19) . . ?
F10 C20 C19 114.58(17) . . ?
F10 C20 C15 121.23(18) . . ?
C19 C20 C15 124.18(19) . . ?
C26 C21 C22 112.79(18) . . ?
C26 C21 B1 126.67(18) . . ?
C22 C21 B1 119.69(17) . . ?
F11 C22 C23 115.95(18) . . ?
F11 C22 C21 119.08(18) . . ?
C23 C22 C21 124.96(18) . . ?
F12 C23 C22 121.06(18) . . ?
F12 C23 C24 119.63(18) . . ?
C22 C23 C24 119.31(19) . . ?
F13 C24 C25 120.79(18) . . ?
F13 C24 C23 120.61(19) . . ?
C25 C24 C23 118.60(19) . . ?
F14 C25 C24 119.32(18) . . ?
F14 C25 C26 120.71(18) . . ?
C24 C25 C26 119.93(19) . . ?
F15 C26 C25 114.84(17) . . ?
F15 C26 C21 120.74(18) . . ?
C25 C26 C21 124.41(19) . . ?
C28 C27 C32 112.67(18) . . ?
C28 C27 B1 126.95(17) . . ?
C32 C27 B1 119.92(18) . . ?
F16 C28 C29 114.49(18) . . ?
F16 C28 C27 121.04(17) . . ?
C29 C28 C27 124.46(19) . . ?
F17 C29 C30 119.99(18) . . ?
F17 C29 C28 120.23(19) . . ?
C30 C29 C28 119.77(19) . . ?
F18 C30 C29 120.83(19) . . ?
F18 C30 C31 120.44(19) . . ?
C29 C30 C31 118.73(19) . . ?
F19 C31 C32 120.84(19) . . ?
F19 C31 C30 119.88(18) . . ?
C32 C31 C30 119.28(19) . . ?
F20 C32 C31 115.84(18) . . ?
F20 C32 C27 119.14(18) . . ?
C31 C32 C27 125.02(19) . . ?
C9 B1 C15 101.98(16) . . ?
C9 B1 C21 114.80(16) . . ?
C15 B1 C21 113.40(16) . . ?
C9 B1 C27 112.50(16) . . ?
C15 B1 C27 114.20(16) . . ?
C21 B1 C27 100.54(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C9 C10 F1 178.00(17) . . . . ?
B1 C9 C10 F1 2.7(3) . . . . ?
C14 C9 C10 C11 -1.6(3) . . . . ?
B1 C9 C10 C11 -176.95(19) . . . . ?
F1 C10 C11 F2 1.0(3) . . . . ?
C9 C10 C11 F2 -179.31(19) . . . . ?
F1 C10 C11 C12 -179.05(19) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
F2 C11 C12 F3 0.2(3) . . . . ?
C10 C11 C12 F3 -179.70(19) . . . . ?
F2 C11 C12 C13 -179.13(19) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
F3 C12 C13 F4 0.6(3) . . . . ?
C11 C12 C13 F4 179.89(19) . . . . ?
F3 C12 C13 C14 179.36(19) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
F4 C13 C14 F5 0.0(3) . . . . ?
C12 C13 C14 F5 -178.75(18) . . . . ?
F4 C13 C14 C9 178.94(19) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C10 C9 C14 F5 -179.86(17) . . . . ?
B1 C9 C14 F5 -4.1(3) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
B1 C9 C14 C13 177.04(19) . . . . ?
C20 C15 C16 F6 -179.47(16) . . . . ?
B1 C15 C16 F6 -5.0(3) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
B1 C15 C16 C17 175.81(19) . . . . ?
F6 C16 C17 F7 0.4(3) . . . . ?
C15 C16 C17 F7 179.65(18) . . . . ?
F6 C16 C17 C18 -179.41(18) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
F7 C17 C18 F8 0.8(3) . . . . ?
C16 C17 C18 F8 -179.39(18) . . . . ?
F7 C17 C18 C19 179.85(18) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
F8 C18 C19 F9 0.2(3) . . . . ?
C17 C18 C19 F9 -178.92(18) . . . . ?
F8 C18 C19 C20 178.64(19) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
F9 C19 C20 F10 1.1(3) . . . . ?
C18 C19 C20 F10 -177.39(18) . . . . ?
F9 C19 C20 C15 -179.75(18) . . . . ?
C18 C19 C20 C15 1.8(3) . . . . ?
C16 C15 C20 F10 177.01(17) . . . . ?
B1 C15 C20 F10 3.1(3) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
B1 C15 C20 C19 -176.02(19) . . . . ?
C26 C21 C22 F11 178.77(16) . . . . ?
B1 C21 C22 F11 8.7(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
B1 C21 C22 C23 -169.95(18) . . . . ?
F11 C22 C23 F12 1.9(3) . . . . ?
C21 C22 C23 F12 -179.43(18) . . . . ?
F11 C22 C23 C24 -178.89(17) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
F12 C23 C24 F13 -1.4(3) . . . . ?
C22 C23 C24 F13 179.36(17) . . . . ?
F12 C23 C24 C25 178.93(17) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
F13 C24 C25 F14 -0.9(3) . . . . ?
C23 C24 C25 F14 178.70(17) . . . . ?
F13 C24 C25 C26 -178.79(17) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
F14 C25 C26 F15 -0.4(3) . . . . ?
C24 C25 C26 F15 177.44(17) . . . . ?
F14 C25 C26 C21 -178.80(17) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C22 C21 C26 F15 -177.87(16) . . . . ?
B1 C21 C26 F15 -8.6(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
B1 C21 C26 C25 169.72(19) . . . . ?
C32 C27 C28 F16 -177.74(17) . . . . ?
B1 C27 C28 F16 -5.5(3) . . . . ?
C32 C27 C28 C29 1.4(3) . . . . ?
B1 C27 C28 C29 173.60(19) . . . . ?
F16 C28 C29 F17 1.2(3) . . . . ?
C27 C28 C29 F17 -178.00(18) . . . . ?
F16 C28 C29 C30 179.90(18) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
F17 C29 C30 F18 -2.6(3) . . . . ?
C28 C29 C30 F18 178.71(19) . . . . ?
F17 C29 C30 C31 177.29(19) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
F18 C30 C31 F19 -0.6(3) . . . . ?
C29 C30 C31 F19 179.56(19) . . . . ?
F18 C30 C31 C32 179.82(19) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
F19 C31 C32 F20 2.2(3) . . . . ?
C30 C31 C32 F20 -178.24(18) . . . . ?
F19 C31 C32 C27 -177.15(19) . . . . ?
C30 C31 C32 C27 2.4(3) . . . . ?
C28 C27 C32 F20 177.70(17) . . . . ?
B1 C27 C32 F20 4.9(3) . . . . ?
C28 C27 C32 C31 -3.0(3) . . . . ?
B1 C27 C32 C31 -175.8(2) . . . . ?
C10 C9 B1 C15 106.0(2) . . . . ?
C14 C9 B1 C15 -69.1(2) . . . . ?
C10 C9 B1 C21 -17.1(3) . . . . ?
C14 C9 B1 C21 167.89(18) . . . . ?
C10 C9 B1 C27 -131.2(2) . . . . ?
C14 C9 B1 C27 53.7(2) . . . . ?
C20 C15 B1 C9 105.7(2) . . . . ?
C16 C15 B1 C9 -67.9(2) . . . . ?
C20 C15 B1 C21 -130.3(2) . . . . ?
C16 C15 B1 C21 56.1(2) . . . . ?
C20 C15 B1 C27 -15.9(3) . . . . ?
C16 C15 B1 C27 170.49(17) . . . . ?
C26 C21 B1 C9 137.4(2) . . . . ?
C22 C21 B1 C9 -54.0(2) . . . . ?
C26 C21 B1 C15 20.7(3) . . . . ?
C22 C21 B1 C15 -170.71(17) . . . . ?
C26 C21 B1 C27 -101.6(2) . . . . ?
C22 C21 B1 C27 67.0(2) . . . . ?
C28 C27 B1 C9 20.9(3) . . . . ?
C32 C27 B1 C9 -167.42(18) . . . . ?
C28 C27 B1 C15 136.5(2) . . . . ?
C32 C27 B1 C15 -51.8(2) . . . . ?
C28 C27 B1 C21 -101.7(2) . . . . ?
C32 C27 B1 C21 70.0(2) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_BrFcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045750'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C10 H9 Fe Br'
_chemical_formula_sum            'C34 H9 B Br F20 Fe'
_chemical_formula_weight         943.98

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.3172(3)
_cell_length_b                   13.0057(3)
_cell_length_c                   16.3446(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.457(2)
_cell_angle_gamma                90
_cell_volume                     3043.35(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17229
_cell_measurement_theta_min      2.4380
_cell_measurement_theta_max      27.6760

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    1.961
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.966
_oxdiff_exptl_absorpt_empirical_full_max 1.040
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            54513
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         27.496
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6969
_reflns_number_gt                5997
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0224P)²+2.8055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6969
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35386(2) 0.84496(2) 0.72465(2) 0.01148(6) Uani 1 1 d . . . . .
Br1 Br 0.34603(2) 0.70796(2) 0.91305(2) 0.01913(5) Uani 1 1 d . . . . .
F1 F 0.51529(7) 0.52722(8) 0.66209(6) 0.0145(2) Uani 1 1 d . . . . .
F2 F 0.42822(7) 0.48138(9) 0.80006(7) 0.0186(2) Uani 1 1 d . . . . .
F3 F 0.52428(8) 0.40076(9) 0.92971(6) 0.0212(2) Uani 1 1 d . . . . .
F4 F 0.70977(8) 0.36096(9) 0.91524(6) 0.0200(2) Uani 1 1 d . . . . .
F5 F 0.79981(7) 0.40982(9) 0.77840(6) 0.0166(2) Uani 1 1 d . . . . .
F6 F 0.78827(7) 0.62323(8) 0.78384(6) 0.0169(2) Uani 1 1 d . . . . .
F7 F 0.94230(8) 0.73306(9) 0.79564(7) 0.0211(2) Uani 1 1 d . . . . .
F8 F 1.06527(7) 0.74297(9) 0.66983(7) 0.0221(3) Uani 1 1 d . . . . .
F9 F 1.02394(8) 0.64467(9) 0.52706(7) 0.0225(3) Uani 1 1 d . . . . .
F10 F 0.86849(7) 0.53297(8) 0.51252(6) 0.0167(2) Uani 1 1 d . . . . .
F11 F 0.90528(7) 0.37221(8) 0.63636(7) 0.0159(2) Uani 1 1 d . . . . .
F12 F 0.92043(8) 0.17871(9) 0.59116(7) 0.0208(2) Uani 1 1 d . . . . .
F13 F 0.77229(8) 0.07597(8) 0.52395(7) 0.0223(3) Uani 1 1 d . . . . .
F14 F 0.60518(8) 0.17385(8) 0.50824(7) 0.0193(2) Uani 1 1 d . . . . .
F15 F 0.58659(7) 0.36891(8) 0.55474(7) 0.0158(2) Uani 1 1 d . . . . .
F16 F 0.69034(7) 0.48284(8) 0.44371(6) 0.0161(2) Uani 1 1 d . . . . .
F17 F 0.62504(8) 0.63226(9) 0.34994(6) 0.0181(2) Uani 1 1 d . . . . .
F18 F 0.57561(8) 0.81636(9) 0.41407(7) 0.0204(2) Uani 1 1 d . . . . .
F19 F 0.58057(7) 0.84355(8) 0.57958(7) 0.0181(2) Uani 1 1 d . . . . .
F20 F 0.64462(7) 0.69472(8) 0.67663(6) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.34412(13) 0.71408(14) 0.79895(11) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.42275(13) 0.70623(14) 0.74751(11) 0.0157(4) Uani 1 1 d . . . . .
H2 H 0.486133 0.700527 0.764547 0.019 Uiso 1 1 calc R U . . .
C3 C 0.38905(14) 0.70848(14) 0.66560(11) 0.0160(4) Uani 1 1 d . . . . .
H3 H 0.426196 0.703267 0.617876 0.019 Uiso 1 1 calc R U . . .
C4 C 0.29065(13) 0.71980(14) 0.66707(11) 0.0150(4) Uani 1 1 d . . . . .
H4 H 0.250510 0.723973 0.620632 0.018 Uiso 1 1 calc R U . . .
C5 C 0.26250(13) 0.72383(13) 0.75035(11) 0.0138(4) Uani 1 1 d . . . . .
H5 H 0.200480 0.731616 0.769638 0.017 Uiso 1 1 calc R U . . .
C6 C 0.38347(17) 0.97314(16) 0.79657(13) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.395774 0.971958 0.853762 0.034 Uiso 1 1 calc R U . . .
C7 C 0.45068(15) 0.96428(15) 0.73419(14) 0.0251(5) Uani 1 1 d . . . . .
H7 H 0.516053 0.955780 0.741993 0.030 Uiso 1 1 calc R U . . .
C8 C 0.40353(14) 0.97031(14) 0.65827(12) 0.0200(4) Uani 1 1 d . . . . .
H8 H 0.431624 0.966838 0.605884 0.024 Uiso 1 1 calc R U . . .
C9 C 0.30732(14) 0.98240(14) 0.67370(13) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.259278 0.988404 0.633557 0.025 Uiso 1 1 calc R U . . .
C10 C 0.29506(16) 0.98402(15) 0.75923(14) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.237269 0.991185 0.786819 0.030 Uiso 1 1 calc R U . . .
C11 C 0.66403(12) 0.47607(13) 0.71420(10) 0.0112(3) Uani 1 1 d . . . . .
C12 C 0.56841(12) 0.48911(13) 0.72373(11) 0.0121(3) Uani 1 1 d . . . . .
C13 C 0.52112(12) 0.46522(14) 0.79472(11) 0.0140(4) Uani 1 1 d . . . . .
C14 C 0.56864(13) 0.42430(14) 0.86029(11) 0.0151(4) Uani 1 1 d . . . . .
C15 C 0.66287(13) 0.40496(14) 0.85296(11) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.70733(12) 0.43047(14) 0.78131(11) 0.0130(4) Uani 1 1 d . . . . .
C17 C 0.82119(12) 0.56718(13) 0.64808(11) 0.0116(3) Uani 1 1 d . . . . .
C18 C 0.84425(12) 0.62312(14) 0.71778(11) 0.0126(3) Uani 1 1 d . . . . .
C19 C 0.92439(13) 0.68214(14) 0.72610(11) 0.0145(4) Uani 1 1 d . . . . .
C20 C 0.98559(12) 0.68819(14) 0.66235(12) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.96515(13) 0.63753(14) 0.59042(11) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.88470(13) 0.57986(14) 0.58504(11) 0.0132(4) Uani 1 1 d . . . . .
C23 C 0.74502(12) 0.38414(14) 0.59523(10) 0.0114(3) Uani 1 1 d . . . . .
C24 C 0.82777(12) 0.32869(14) 0.60324(10) 0.0122(3) Uani 1 1 d . . . . .
C25 C 0.83831(13) 0.22723(14) 0.57991(11) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.76407(13) 0.17497(14) 0.54669(11) 0.0144(4) Uani 1 1 d . . . . .
C27 C 0.67976(13) 0.22489(14) 0.53881(10) 0.0133(4) Uani 1 1 d . . . . .
C28 C 0.67217(12) 0.32583(14) 0.56307(10) 0.0120(3) Uani 1 1 d . . . . .
C29 C 0.67008(12) 0.57926(14) 0.56678(11) 0.0113(3) Uani 1 1 d . . . . .
C30 C 0.66219(12) 0.56951(13) 0.48254(11) 0.0123(3) Uani 1 1 d . . . . .
C31 C 0.62904(12) 0.64657(14) 0.43167(11) 0.0134(4) Uani 1 1 d . . . . .
C32 C 0.60282(12) 0.73957(14) 0.46346(11) 0.0138(4) Uani 1 1 d . . . . .
C33 C 0.60714(12) 0.75356(14) 0.54672(11) 0.0131(4) Uani 1 1 d . . . . .
C34 C 0.64025(12) 0.67449(14) 0.59538(11) 0.0123(4) Uani 1 1 d . . . . .
B1 B 0.72438(14) 0.50092(15) 0.63098(12) 0.0103(4) 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
Fe1 C10 2.075(2) . ?
Fe1 C9 2.0794(19) . ?
Fe1 C6 2.081(2) . ?
Fe1 C4 2.0835(18) . ?
Fe1 C3 2.0843(18) . ?
Fe1 C7 2.086(2) . ?
Fe1 C8 2.0863(19) . ?
Fe1 C2 2.0886(18) . ?
Fe1 C5 2.0924(18) . ?
Fe1 C1 2.0962(18) . ?
Br1 C1 1.8666(18) . ?
F1 C12 1.352(2) . ?
F2 C13 1.350(2) . ?
F3 C14 1.340(2) . ?
F4 C15 1.343(2) . ?
F5 C16 1.352(2) . ?
F6 C18 1.350(2) . ?
F7 C19 1.338(2) . ?
F8 C20 1.350(2) . ?
F9 C21 1.343(2) . ?
F10 C22 1.351(2) . ?
F11 C24 1.355(2) . ?
F12 C25 1.346(2) . ?
F13 C26 1.345(2) . ?
F14 C27 1.350(2) . ?
F15 C28 1.353(2) . ?
F16 C30 1.356(2) . ?
F17 C31 1.349(2) . ?
F18 C32 1.340(2) . ?
F19 C33 1.344(2) . ?
F20 C34 1.355(2) . ?
C1 C5 1.413(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.420(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.408(3) . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(2) . ?
C11 C12 1.389(2) . ?
C11 B1 1.649(3) . ?
C12 C13 1.383(2) . ?
C13 C14 1.372(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.378(3) . ?
C17 C18 1.389(2) . ?
C17 C22 1.389(3) . ?
C17 B1 1.654(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.369(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.377(3) . ?
C23 C28 1.389(2) . ?
C23 C24 1.392(2) . ?
C23 B1 1.655(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.370(3) . ?
C26 C27 1.376(3) . ?
C27 C28 1.376(3) . ?
C29 C30 1.386(2) . ?
C29 C34 1.392(2) . ?
C29 B1 1.652(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.370(3) . ?
C32 C33 1.374(3) . ?
C33 C34 1.382(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
C10 Fe1 C9 39.69(8) . . ?
C10 Fe1 C6 39.60(9) . . ?
C9 Fe1 C6 66.48(9) . . ?
C10 Fe1 C4 128.92(8) . . ?
C9 Fe1 C4 110.74(8) . . ?
C6 Fe1 C4 165.15(9) . . ?
C10 Fe1 C3 165.56(8) . . ?
C9 Fe1 C3 128.65(8) . . ?
C6 Fe1 C3 153.47(9) . . ?
C4 Fe1 C3 39.75(7) . . ?
C10 Fe1 C7 66.55(9) . . ?
C9 Fe1 C7 66.49(8) . . ?
C6 Fe1 C7 39.62(9) . . ?
C4 Fe1 C7 154.30(8) . . ?
C3 Fe1 C7 120.35(9) . . ?
C10 Fe1 C8 66.51(8) . . ?
C9 Fe1 C8 39.60(8) . . ?
C6 Fe1 C8 66.37(8) . . ?
C4 Fe1 C8 121.62(8) . . ?
C3 Fe1 C8 109.88(8) . . ?
C7 Fe1 C8 39.51(8) . . ?
C10 Fe1 C2 153.66(8) . . ?
C9 Fe1 C2 164.51(8) . . ?
C6 Fe1 C2 119.81(8) . . ?
C4 Fe1 C2 66.96(7) . . ?
C3 Fe1 C2 39.78(7) . . ?
C7 Fe1 C2 108.47(8) . . ?
C8 Fe1 C2 127.28(8) . . ?
C10 Fe1 C5 110.23(8) . . ?
C9 Fe1 C5 121.92(8) . . ?
C6 Fe1 C5 127.91(8) . . ?
C4 Fe1 C5 39.86(7) . . ?
C3 Fe1 C5 66.77(7) . . ?
C7 Fe1 C5 164.01(8) . . ?
C8 Fe1 C5 155.36(8) . . ?
C2 Fe1 C5 66.97(7) . . ?
C10 Fe1 C1 121.39(8) . . ?
C9 Fe1 C1 155.15(8) . . ?
C6 Fe1 C1 109.72(8) . . ?
C4 Fe1 C1 66.21(7) . . ?
C3 Fe1 C1 66.06(7) . . ?
C7 Fe1 C1 127.45(8) . . ?
C8 Fe1 C1 163.80(8) . . ?
C2 Fe1 C1 39.50(7) . . ?
C5 Fe1 C1 39.44(7) . . ?
C5 C1 C2 109.32(16) . . ?
C5 C1 Br1 124.81(14) . . ?
C2 C1 Br1 125.84(14) . . ?
C5 C1 Fe1 70.13(10) . . ?
C2 C1 Fe1 69.96(10) . . ?
Br1 C1 Fe1 127.80(9) . . ?
C1 C2 C3 107.04(16) . . ?
C1 C2 Fe1 70.54(10) . . ?
C3 C2 Fe1 69.94(10) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe1 C2 H2 124.6 . . ?
C4 C3 C2 108.46(16) . . ?
C4 C3 Fe1 70.10(10) . . ?
C2 C3 Fe1 70.27(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 108.01(16) . . ?
C3 C4 Fe1 70.16(10) . . ?
C5 C4 Fe1 70.41(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.0 . . ?
C1 C5 C4 107.15(16) . . ?
C1 C5 Fe1 70.43(10) . . ?
C4 C5 Fe1 69.73(10) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Fe1 C5 H5 125.0 . . ?
C10 C6 C7 108.10(19) . . ?
C10 C6 Fe1 69.96(12) . . ?
C7 C6 Fe1 70.36(12) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.3 . . ?
C8 C7 C6 107.85(19) . . ?
C8 C7 Fe1 70.27(11) . . ?
C6 C7 Fe1 70.02(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.2 . . ?
C7 C8 C9 108.07(18) . . ?
C7 C8 Fe1 70.23(11) . . ?
C9 C8 Fe1 69.94(11) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.5 . . ?
C10 C9 C8 107.95(18) . . ?
C10 C9 Fe1 69.99(11) . . ?
C8 C9 Fe1 70.47(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.1 . . ?
C6 C10 C9 108.03(19) . . ?
C6 C10 Fe1 70.44(12) . . ?
C9 C10 Fe1 70.31(11) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 124.9 . . ?
C16 C11 C12 113.44(16) . . ?
C16 C11 B1 120.10(15) . . ?
C12 C11 B1 126.28(15) . . ?
F1 C12 C13 115.55(15) . . ?
F1 C12 C11 120.68(15) . . ?
C13 C12 C11 123.77(16) . . ?
F2 C13 C14 119.50(16) . . ?
F2 C13 C12 120.55(16) . . ?
C14 C13 C12 119.95(16) . . ?
F3 C14 C13 120.96(16) . . ?
F3 C14 C15 120.18(16) . . ?
C13 C14 C15 118.84(16) . . ?
F4 C15 C16 121.02(16) . . ?
F4 C15 C14 119.71(16) . . ?
C16 C15 C14 119.27(16) . . ?
F5 C16 C15 116.17(15) . . ?
F5 C16 C11 119.23(15) . . ?
C15 C16 C11 124.60(16) . . ?
C18 C17 C22 113.16(16) . . ?
C18 C17 B1 127.21(16) . . ?
C22 C17 B1 119.27(15) . . ?
F6 C18 C19 114.65(15) . . ?
F6 C18 C17 121.18(16) . . ?
C19 C18 C17 124.16(17) . . ?
F7 C19 C20 119.90(16) . . ?
F7 C19 C18 120.67(17) . . ?
C20 C19 C18 119.43(17) . . ?
F8 C20 C19 120.46(17) . . ?
F8 C20 C21 120.23(17) . . ?
C19 C20 C21 119.30(17) . . ?
F9 C21 C22 121.17(17) . . ?
F9 C21 C20 119.67(16) . . ?
C22 C21 C20 119.15(17) . . ?
F10 C22 C21 116.08(16) . . ?
F10 C22 C17 119.21(16) . . ?
C21 C22 C17 124.71(17) . . ?
C28 C23 C24 112.87(16) . . ?
C28 C23 B1 119.93(15) . . ?
C24 C23 B1 126.61(16) . . ?
F11 C24 C25 114.72(15) . . ?
F11 C24 C23 120.99(16) . . ?
C25 C24 C23 124.28(17) . . ?
F12 C25 C26 119.72(16) . . ?
F12 C25 C24 120.47(16) . . ?
C26 C25 C24 119.79(17) . . ?
F13 C26 C25 120.99(17) . . ?
F13 C26 C27 120.29(16) . . ?
C25 C26 C27 118.70(17) . . ?
F14 C27 C28 120.79(16) . . ?
F14 C27 C26 119.57(16) . . ?
C28 C27 C26 119.64(16) . . ?
F15 C28 C27 116.08(15) . . ?
F15 C28 C23 119.23(16) . . ?
C27 C28 C23 124.68(17) . . ?
C30 C29 C34 113.08(16) . . ?
C30 C29 B1 127.48(16) . . ?
C34 C29 B1 118.65(15) . . ?
F16 C30 C31 115.00(15) . . ?
F16 C30 C29 121.23(15) . . ?
C31 C30 C29 123.73(17) . . ?
F17 C31 C32 119.18(16) . . ?
F17 C31 C30 120.43(16) . . ?
C32 C31 C30 120.35(16) . . ?
F18 C32 C31 120.58(16) . . ?
F18 C32 C33 120.57(17) . . ?
C31 C32 C33 118.83(16) . . ?
F19 C33 C32 120.03(16) . . ?
F19 C33 C34 121.00(16) . . ?
C32 C33 C34 118.96(17) . . ?
F20 C34 C33 115.64(16) . . ?
F20 C34 C29 119.34(15) . . ?
C33 C34 C29 125.01(16) . . ?
C11 B1 C29 113.43(14) . . ?
C11 B1 C17 113.99(14) . . ?
C29 B1 C17 100.10(13) . . ?
C11 B1 C23 101.98(13) . . ?
C29 B1 C23 115.23(14) . . ?
C17 B1 C23 112.71(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.5(2) . . . . ?
Br1 C1 C2 C3 176.48(13) . . . . ?
Fe1 C1 C2 C3 -60.75(12) . . . . ?
C5 C1 C2 Fe1 59.25(13) . . . . ?
Br1 C1 C2 Fe1 -122.77(14) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
Fe1 C2 C3 C4 -59.94(13) . . . . ?
C1 C2 C3 Fe1 61.14(13) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
Fe1 C3 C4 C5 -60.51(12) . . . . ?
C2 C3 C4 Fe1 60.05(13) . . . . ?
C2 C1 C5 C4 1.2(2) . . . . ?
Br1 C1 C5 C4 -176.79(13) . . . . ?
Fe1 C1 C5 C4 60.36(12) . . . . ?
C2 C1 C5 Fe1 -59.14(13) . . . . ?
Br1 C1 C5 Fe1 122.85(14) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . . ?
Fe1 C4 C5 C1 -60.81(12) . . . . ?
C3 C4 C5 Fe1 60.35(12) . . . . ?
C10 C6 C7 C8 0.3(2) . . . . ?
Fe1 C6 C7 C8 60.36(14) . . . . ?
C10 C6 C7 Fe1 -60.04(14) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
Fe1 C7 C8 C9 59.95(13) . . . . ?
C6 C7 C8 Fe1 -60.21(14) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
Fe1 C8 C9 C10 60.23(13) . . . . ?
C7 C8 C9 Fe1 -60.13(13) . . . . ?
C7 C6 C10 C9 -0.3(2) . . . . ?
Fe1 C6 C10 C9 -60.55(14) . . . . ?
C7 C6 C10 Fe1 60.29(14) . . . . ?
C8 C9 C10 C6 0.1(2) . . . . ?
Fe1 C9 C10 C6 60.63(14) . . . . ?
C8 C9 C10 Fe1 -60.53(13) . . . . ?
C16 C11 C12 F1 -176.33(15) . . . . ?
B1 C11 C12 F1 -1.3(3) . . . . ?
C16 C11 C12 C13 3.8(3) . . . . ?
B1 C11 C12 C13 178.83(17) . . . . ?
F1 C12 C13 F2 -0.9(2) . . . . ?
C11 C12 C13 F2 178.98(16) . . . . ?
F1 C12 C13 C14 178.82(16) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
F2 C13 C14 F3 -0.4(3) . . . . ?
C12 C13 C14 F3 179.88(16) . . . . ?
F2 C13 C14 C15 177.81(16) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
F3 C14 C15 F4 1.0(3) . . . . ?
C13 C14 C15 F4 -177.23(16) . . . . ?
F3 C14 C15 C16 -179.50(16) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
F4 C15 C16 F5 -0.8(3) . . . . ?
C14 C15 C16 F5 179.72(16) . . . . ?
F4 C15 C16 C11 -179.98(16) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C12 C11 C16 F5 177.42(15) . . . . ?
B1 C11 C16 F5 2.1(2) . . . . ?
C12 C11 C16 C15 -3.4(3) . . . . ?
B1 C11 C16 C15 -178.80(17) . . . . ?
C22 C17 C18 F6 177.26(15) . . . . ?
B1 C17 C18 F6 4.2(3) . . . . ?
C22 C17 C18 C19 -2.9(3) . . . . ?
B1 C17 C18 C19 -175.91(17) . . . . ?
F6 C18 C19 F7 0.6(2) . . . . ?
C17 C18 C19 F7 -179.26(16) . . . . ?
F6 C18 C19 C20 -179.35(15) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
F7 C19 C20 F8 1.8(3) . . . . ?
C18 C19 C20 F8 -178.24(16) . . . . ?
F7 C19 C20 C21 -178.36(16) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
F8 C20 C21 F9 -1.4(3) . . . . ?
C19 C20 C21 F9 178.74(16) . . . . ?
F8 C20 C21 C22 178.24(16) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
F9 C21 C22 F10 -0.9(2) . . . . ?
C20 C21 C22 F10 179.41(16) . . . . ?
F9 C21 C22 C17 178.87(16) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C18 C17 C22 F10 -177.31(15) . . . . ?
B1 C17 C22 F10 -3.7(2) . . . . ?
C18 C17 C22 C21 2.9(3) . . . . ?
B1 C17 C22 C21 176.53(17) . . . . ?
C28 C23 C24 F11 -177.58(15) . . . . ?
B1 C23 C24 F11 -6.5(3) . . . . ?
C28 C23 C24 C25 1.7(3) . . . . ?
B1 C23 C24 C25 172.77(17) . . . . ?
F11 C24 C25 F12 0.5(2) . . . . ?
C23 C24 C25 F12 -178.80(16) . . . . ?
F11 C24 C25 C26 179.11(16) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
F12 C25 C26 F13 -1.0(3) . . . . ?
C24 C25 C26 F13 -179.57(16) . . . . ?
F12 C25 C26 C27 177.40(16) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
F13 C26 C27 F14 0.1(3) . . . . ?
C25 C26 C27 F14 -178.25(16) . . . . ?
F13 C26 C27 C28 179.36(16) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
F14 C27 C28 F15 0.4(2) . . . . ?
C26 C27 C28 F15 -178.85(15) . . . . ?
F14 C27 C28 C23 179.91(16) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C24 C23 C28 F15 177.58(15) . . . . ?
B1 C23 C28 F15 5.8(2) . . . . ?
C24 C23 C28 C27 -1.9(3) . . . . ?
B1 C23 C28 C27 -173.67(16) . . . . ?
C34 C29 C30 F16 178.21(15) . . . . ?
B1 C29 C30 F16 8.7(3) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
B1 C29 C30 C31 -168.90(17) . . . . ?
F16 C30 C31 F17 1.0(2) . . . . ?
C29 C30 C31 F17 178.69(16) . . . . ?
F16 C30 C31 C32 -176.83(15) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
F17 C31 C32 F18 -1.6(3) . . . . ?
C30 C31 C32 F18 176.27(16) . . . . ?
F17 C31 C32 C33 -179.96(16) . . . . ?
C30 C31 C32 C33 -2.1(3) . . . . ?
F18 C32 C33 F19 2.5(3) . . . . ?
C31 C32 C33 F19 -179.05(15) . . . . ?
F18 C32 C33 C34 -176.58(15) . . . . ?
C31 C32 C33 C34 1.8(3) . . . . ?
F19 C33 C34 F20 -0.7(2) . . . . ?
C32 C33 C34 F20 178.46(15) . . . . ?
F19 C33 C34 C29 -179.38(16) . . . . ?
C32 C33 C34 C29 -0.3(3) . . . . ?
C30 C29 C34 F20 -179.62(15) . . . . ?
B1 C29 C34 F20 -9.1(2) . . . . ?
C30 C29 C34 C33 -0.9(3) . . . . ?
B1 C29 C34 C33 169.60(16) . . . . ?
C16 C11 B1 C29 -166.03(16) . . . . ?
C12 C11 B1 C29 19.3(2) . . . . ?
C16 C11 B1 C17 -52.3(2) . . . . ?
C12 C11 B1 C17 132.97(18) . . . . ?
C16 C11 B1 C23 69.45(19) . . . . ?
C12 C11 B1 C23 -105.26(19) . . . . ?
C30 C29 B1 C11 -135.59(18) . . . . ?
C34 C29 B1 C11 55.4(2) . . . . ?
C30 C29 B1 C17 102.59(19) . . . . ?
C34 C29 B1 C17 -66.43(19) . . . . ?
C30 C29 B1 C23 -18.6(3) . . . . ?
C34 C29 B1 C23 172.41(15) . . . . ?
C18 C17 B1 C11 -16.7(2) . . . . ?
C22 C17 B1 C11 170.63(15) . . . . ?
C18 C17 B1 C29 104.72(19) . . . . ?
C22 C17 B1 C29 -67.94(19) . . . . ?
C18 C17 B1 C23 -132.33(18) . . . . ?
C22 C17 B1 C23 55.0(2) . . . . ?
C28 C23 B1 C11 69.63(19) . . . . ?
C24 C23 B1 C11 -100.88(19) . . . . ?
C28 C23 B1 C29 -53.7(2) . . . . ?
C24 C23 B1 C29 135.80(18) . . . . ?
C28 C23 B1 C17 -167.73(15) . . . . ?
C24 C23 B1 C17 21.8(2) . . . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_nBuFcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045749'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C14 H18 Fe'
_chemical_formula_sum            'C38 H18 B F20 Fe'
_chemical_formula_weight         921.18

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.4902(6)
_cell_length_b                   15.5939(6)
_cell_length_c                   16.4411(5)
_cell_angle_alpha                107.224(3)
_cell_angle_beta                 102.664(3)
_cell_angle_gamma                101.494(4)
_cell_volume                     3549.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11403
_cell_measurement_theta_min      2.2000
_cell_measurement_theta_max      26.7210

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.975
_oxdiff_exptl_absorpt_empirical_full_max 1.041
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            65219
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         27.500
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16303
_reflns_number_gt                10670
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0320P)²+1.7884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16303
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.07615(3) 0.64316(3) 0.19194(2) 0.01671(9) Uani 1 1 d . . . . .
Fe2 Fe 0.54941(3) 0.82883(3) 0.75511(2) 0.01828(9) Uani 1 1 d . . . . .
F1 F 0.39048(10) -0.00318(10) -0.26155(9) 0.0208(3) Uani 1 1 d . . . . .
F2 F 0.53473(11) 0.13942(12) -0.22670(12) 0.0355(4) Uani 1 1 d . . . . .
F3 F 0.53205(11) 0.31923(12) -0.14755(13) 0.0401(5) Uani 1 1 d . . . . .
F4 F 0.37812(11) 0.35007(10) -0.10373(11) 0.0312(4) Uani 1 1 d . . . . .
F5 F 0.23442(10) 0.20960(10) -0.13456(10) 0.0221(3) Uani 1 1 d . . . . .
F6 F 0.23372(10) 0.08140(11) -0.04633(9) 0.0226(4) Uani 1 1 d . . . . .
F7 F 0.10299(12) 0.11178(12) 0.03090(10) 0.0315(4) Uani 1 1 d . . . . .
F8 F -0.07651(11) 0.06400(12) -0.07034(11) 0.0334(4) Uani 1 1 d . . . . .
F9 F -0.12072(10) -0.01783(11) -0.25038(10) 0.0254(4) Uani 1 1 d . . . . .
F10 F 0.00646(10) -0.05412(10) -0.32824(9) 0.0209(3) Uani 1 1 d . . . . .
F11 F 0.13381(10) 0.10782(10) -0.32287(9) 0.0201(3) Uani 1 1 d . . . . .
F12 F 0.08926(12) 0.08089(11) -0.49561(10) 0.0326(4) Uani 1 1 d . . . . .
F13 F 0.12261(14) -0.06422(12) -0.61268(10) 0.0402(5) Uani 1 1 d . . . . .
F14 F 0.19867(12) -0.18487(11) -0.55147(9) 0.0297(4) Uani 1 1 d . . . . .
F15 F 0.23889(10) -0.16404(10) -0.38126(9) 0.0219(3) Uani 1 1 d . . . . .
F16 F 0.09989(10) -0.19117(10) -0.29793(9) 0.0224(3) Uani 1 1 d . . . . .
F17 F 0.13036(11) -0.33385(11) -0.25000(11) 0.0307(4) Uani 1 1 d . . . . .
F18 F 0.28928(12) -0.30951(11) -0.12298(11) 0.0333(4) Uani 1 1 d . . . . .
F19 F 0.41393(11) -0.13707(12) -0.04246(10) 0.0296(4) Uani 1 1 d . . . . .
F20 F 0.38591(10) 0.00518(10) -0.08905(9) 0.0204(3) Uani 1 1 d . . . . .
F21 F 0.46031(11) 0.62645(11) 0.33915(10) 0.0298(4) Uani 1 1 d . . . . .
F22 F 0.61150(11) 0.60615(13) 0.29160(13) 0.0450(5) Uani 1 1 d . . . . .
F23 F 0.60277(12) 0.45080(14) 0.15516(14) 0.0482(5) Uani 1 1 d . . . . .
F24 F 0.43860(12) 0.31840(12) 0.06520(11) 0.0359(4) Uani 1 1 d . . . . .
F25 F 0.28694(10) 0.33853(10) 0.10610(9) 0.0225(3) Uani 1 1 d . . . . .
F26 F 0.07557(10) 0.48143(10) 0.13852(10) 0.0218(3) Uani 1 1 d . . . . .
F27 F -0.06385(10) 0.32960(11) 0.08359(10) 0.0251(4) Uani 1 1 d . . . . .
F28 F -0.04264(10) 0.17523(10) 0.12305(10) 0.0246(4) Uani 1 1 d . . . . .
F29 F 0.12753(11) 0.17878(10) 0.21790(10) 0.0237(4) Uani 1 1 d . . . . .
F30 F 0.26898(10) 0.32928(10) 0.27287(9) 0.0198(3) Uani 1 1 d . . . . .
F31 F 0.14748(10) 0.58548(11) 0.33571(10) 0.0260(4) Uani 1 1 d . . . . .
F32 F 0.13420(12) 0.61085(13) 0.49901(11) 0.0389(5) Uani 1 1 d . . . . .
F33 F 0.25423(13) 0.56511(13) 0.61674(10) 0.0406(5) Uani 1 1 d . . . . .
F34 F 0.38999(12) 0.49637(12) 0.56529(10) 0.0335(4) Uani 1 1 d . . . . .
F35 F 0.41020(10) 0.47828(11) 0.40638(9) 0.0249(4) Uani 1 1 d . . . . .
F36 F 0.31357(11) 0.71687(11) 0.36275(10) 0.0287(4) Uani 1 1 d . . . . .
F37 F 0.30624(12) 0.84977(11) 0.29474(12) 0.0366(4) Uani 1 1 d . . . . .
F38 F 0.26398(12) 0.80960(12) 0.11540(12) 0.0397(5) Uani 1 1 d . . . . .
F39 F 0.22756(12) 0.62886(12) 0.00506(10) 0.0346(4) Uani 1 1 d . . . . .
F40 F 0.22851(10) 0.49253(10) 0.07080(9) 0.0224(3) Uani 1 1 d . . . . .
C1 C -0.09308(19) 0.64628(19) 0.31687(17) 0.0223(6) Uani 1 1 d . . . . .
C2 C -0.17432(19) 0.6488(2) 0.25924(18) 0.0238(6) Uani 1 1 d . . . . .
H2 H -0.203335 0.697487 0.270716 0.029 Uiso 1 1 calc R U . . .
C3 C -0.20526(19) 0.5675(2) 0.18209(18) 0.0235(6) Uani 1 1 d . . . . .
H3 H -0.258474 0.551718 0.132939 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1430(2) 0.51374(19) 0.19100(19) 0.0254(6) Uani 1 1 d . . . . .
H4 H -0.146731 0.455275 0.148816 0.030 Uiso 1 1 calc R U . . .
C5 C -0.07428(19) 0.56206(19) 0.27354(19) 0.0246(6) Uani 1 1 d . . . . .
H5 H -0.023585 0.541530 0.296409 0.030 Uiso 1 1 calc R U . . .
C6 C 0.03799(18) 0.75287(18) 0.21028(18) 0.0222(6) Uani 1 1 d . . . . .
H6 H 0.079947 0.794576 0.266016 0.027 Uiso 1 1 calc R U . . .
C7 C -0.04427(19) 0.76557(18) 0.16518(19) 0.0229(6) Uani 1 1 d . . . . .
H7 H -0.067482 0.817401 0.185463 0.027 Uiso 1 1 calc R U . . .
C8 C -0.08638(19) 0.6881(2) 0.08461(18) 0.0242(6) Uani 1 1 d . . . . .
H8 H -0.142657 0.678522 0.041295 0.029 Uiso 1 1 calc R U . . .
C9 C -0.02934(19) 0.6273(2) 0.08030(18) 0.0240(6) Uani 1 1 d . . . . .
H9 H -0.040499 0.569746 0.033290 0.029 Uiso 1 1 calc R U . . .
C10 C 0.04694(18) 0.66726(18) 0.15797(18) 0.0216(6) Uani 1 1 d . . . . .
H10 H 0.095893 0.640990 0.172527 0.026 Uiso 1 1 calc R U . . .
C11 C -0.0357(2) 0.7191(2) 0.40498(19) 0.0367(8) Uani 1 1 d . . . . .
H11A H 0.030286 0.728576 0.408319 0.044 Uiso 0.552(10) 1 calc R U P A 1
H11B H -0.049988 0.779092 0.409091 0.044 Uiso 0.552(10) 1 calc R U P A 1
H11C H -0.030294 0.781961 0.400962 0.044 Uiso 0.448(10) 1 calc R U P A 2
H11D H 0.027114 0.711356 0.419290 0.044 Uiso 0.448(10) 1 calc R U P A 2
C12 C -0.0513(5) 0.6939(5) 0.4822(4) 0.0413(19) Uiso 0.552(10) 1 d . . P A 1
H12A H -0.041682 0.631805 0.476571 0.050 Uiso 0.552(10) 1 calc R U P A 1
H12B H -0.006737 0.740575 0.538326 0.050 Uiso 0.552(10) 1 calc R U P A 1
C13 C -0.1463(5) 0.6918(4) 0.4845(4) 0.0341(17) Uiso 0.552(10) 1 d . . P A 1
H13A H -0.189943 0.635188 0.436005 0.041 Uiso 0.552(10) 1 calc R U P A 1
H13B H -0.160846 0.747253 0.473707 0.041 Uiso 0.552(10) 1 calc R U P A 1
C14 C -0.1596(6) 0.6913(5) 0.5747(5) 0.055(2) Uiso 0.552(10) 1 d . . P A 1
H14A H -0.225508 0.669158 0.567720 0.083 Uiso 0.552(10) 1 calc R U P A 1
H14B H -0.133953 0.754837 0.619084 0.083 Uiso 0.552(10) 1 calc R U P A 1
H14C H -0.127611 0.649476 0.594596 0.083 Uiso 0.552(10) 1 calc R U P A 1
C12A C -0.0798(6) 0.7123(5) 0.4846(5) 0.0240(19) Uiso 0.448(10) 1 d . . P A 2
H12C H -0.066760 0.658521 0.500161 0.029 Uiso 0.448(10) 1 calc R U P A 2
H12D H -0.046477 0.769431 0.537616 0.029 Uiso 0.448(10) 1 calc R U P A 2
C13A C -0.1847(7) 0.7011(6) 0.4679(5) 0.041(2) Uiso 0.448(10) 1 d . . P A 2
H13C H -0.220215 0.638557 0.422915 0.050 Uiso 0.448(10) 1 calc R U P A 2
H13D H -0.201462 0.749047 0.444424 0.050 Uiso 0.448(10) 1 calc R U P A 2
C14A C -0.2091(7) 0.7122(7) 0.5564(6) 0.058(3) Uiso 0.448(10) 1 d . . P A 2
H14D H -0.276174 0.698124 0.544434 0.086 Uiso 0.448(10) 1 calc R U P A 2
H14E H -0.179811 0.776654 0.598209 0.086 Uiso 0.448(10) 1 calc R U P A 2
H14F H -0.186694 0.668902 0.582519 0.086 Uiso 0.448(10) 1 calc R U P A 2
C15 C 0.4497(2) 0.78573(19) 0.62955(17) 0.0257(7) Uani 1 1 d . . . . .
H15 H 0.438840 0.823105 0.594210 0.031 Uiso 0.552(10) 1 calc R U P A 1
C16 C 0.51168(19) 0.7294(2) 0.62547(17) 0.0240(6) Uani 1 1 d . . . . .
H16A H 0.549624 0.722530 0.587100 0.029 Uiso 0.448(10) 1 calc R U P A 2
C17 C 0.50651(19) 0.68546(19) 0.68877(17) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.540498 0.643738 0.700337 0.027 Uiso 1 1 calc R U . . .
C18 C 0.44227(19) 0.71409(19) 0.73189(18) 0.0228(6) Uani 1 1 d . . . . .
H18 H 0.425382 0.695030 0.777383 0.027 Uiso 1 1 calc R U . . .
C19 C 0.40748(19) 0.77623(19) 0.69533(18) 0.0245(6) Uani 1 1 d . . . . .
H19 H 0.363236 0.806386 0.712219 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6279(2) 0.9686(2) 0.7952(2) 0.0346(8) Uani 1 1 d . . . . .
H20 H 0.621536 1.008961 0.762167 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6861(2) 0.9098(2) 0.7908(2) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.725650 0.903148 0.754020 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6759(2) 0.8625(2) 0.85018(18) 0.0290(7) Uani 1 1 d . . . . .
H22 H 0.707486 0.818766 0.860863 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6103(2) 0.8914(2) 0.89127(18) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.589768 0.870407 0.934248 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5807(2) 0.9572(2) 0.85710(19) 0.0326(8) Uani 1 1 d . . . . .
H24 H 0.536745 0.988221 0.873062 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5681(4) 0.7255(4) 0.5654(3) 0.0275(14) Uani 0.5 1 d . . P B 1
H25A H 0.543258 0.663576 0.516733 0.033 Uiso 0.5 1 calc R U P B 1
H25B H 0.631272 0.729549 0.598583 0.033 Uiso 0.5 1 calc R U P B 1
C26 C 0.5748(4) 0.8003(5) 0.5238(4) 0.0338(15) Uani 0.5 1 d . . P B 1
H26A H 0.592104 0.862519 0.571361 0.041 Uiso 0.5 1 calc R U P B 1
H26B H 0.513542 0.791007 0.482959 0.041 Uiso 0.5 1 calc R U P B 1
C27 C 0.6456(5) 0.7987(6) 0.4719(4) 0.049(2) Uani 0.5 1 d . . P B 1
H27A H 0.708454 0.821434 0.514487 0.059 Uiso 0.5 1 calc R U P B 1
H27B H 0.636465 0.733383 0.433306 0.059 Uiso 0.5 1 calc R U P B 1
C28 C 0.6380(7) 0.8580(7) 0.4155(6) 0.086(3) Uiso 0.5 1 d . . P B 1
H28A H 0.575046 0.837578 0.374998 0.129 Uiso 0.5 1 calc R U P B 1
H28B H 0.681663 0.851794 0.380543 0.129 Uiso 0.5 1 calc R U P B 1
H28C H 0.652200 0.923660 0.453824 0.129 Uiso 0.5 1 calc R U P B 1
C25A C 0.4416(4) 0.8445(5) 0.5690(4) 0.0334(15) Uani 0.5 1 d . . P C 2
H25C H 0.386815 0.809072 0.516462 0.040 Uiso 0.5 1 calc R U P C 2
H25D H 0.429016 0.902615 0.602059 0.040 Uiso 0.5 1 calc R U P C 2
C26A C 0.5230(5) 0.8724(5) 0.5349(4) 0.0433(18) Uani 0.5 1 d . . P C 2
H26C H 0.531158 0.815521 0.494327 0.052 Uiso 0.5 1 calc R U P C 2
H26D H 0.579931 0.902494 0.585976 0.052 Uiso 0.5 1 calc R U P C 2
C27A C 0.5089(6) 0.9400(6) 0.4853(5) 0.057(2) Uani 0.5 1 d . . P C 2
H27C H 0.455924 0.907493 0.430615 0.069 Uiso 0.5 1 calc R U P C 2
H27D H 0.493875 0.993598 0.523592 0.069 Uiso 0.5 1 calc R U P C 2
C28A C 0.5935(7) 0.9764(7) 0.4599(6) 0.081(3) Uiso 0.5 1 d . . P C 2
H28D H 0.577787 1.009426 0.418946 0.121 Uiso 0.5 1 calc R U P C 2
H28E H 0.614916 0.923746 0.430529 0.121 Uiso 0.5 1 calc R U P C 2
H28F H 0.642514 1.019521 0.513631 0.121 Uiso 0.5 1 calc R U P C 2
C33 C 0.46014(19) 0.1564(2) -0.20341(18) 0.0232(6) Uani 1 1 d . . . . .
C34 C 0.45928(19) 0.24722(19) -0.16341(19) 0.0261(7) Uani 1 1 d . . . . .
C35 C 0.38158(19) 0.26180(19) -0.14137(18) 0.0222(6) Uani 1 1 d . . . . .
C36 C 0.30734(18) 0.18650(18) -0.15863(17) 0.0178(6) Uani 1 1 d . . . . .
C37 C 0.12899(17) 0.01587(17) -0.19177(16) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.14584(18) 0.05508(18) -0.10002(16) 0.0172(6) Uani 1 1 d . . . . .
C39 C 0.0796(2) 0.07123(18) -0.05859(16) 0.0199(6) Uani 1 1 d . . . . .
C40 C -0.01073(19) 0.04705(19) -0.10896(18) 0.0207(6) Uani 1 1 d . . . . .
C41 C -0.03247(17) 0.00551(18) -0.19994(17) 0.0180(6) Uani 1 1 d . . . . .
C42 C 0.03602(18) -0.01036(17) -0.23861(16) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.18628(17) -0.02798(17) -0.34147(15) 0.0139(5) Uani 1 1 d . . . . .
C44 C 0.14974(18) 0.03159(17) -0.37777(16) 0.0167(6) Uani 1 1 d . . . . .
C45 C 0.12686(19) 0.02056(19) -0.46633(17) 0.0213(6) Uani 1 1 d . . . . .
C46 C 0.1431(2) -0.0524(2) -0.52549(16) 0.0254(7) Uani 1 1 d . . . . .
C47 C 0.18101(19) -0.11314(18) -0.49446(16) 0.0209(6) Uani 1 1 d . . . . .
C48 C 0.20124(17) -0.10014(18) -0.40477(16) 0.0166(6) Uani 1 1 d . . . . .
C49 C 0.24189(17) -0.08573(18) -0.19932(16) 0.0153(5) Uani 1 1 d . . . . .
C50 C 0.18021(17) -0.17442(18) -0.23475(16) 0.0166(6) Uani 1 1 d . . . . .
C51 C 0.19355(19) -0.24990(19) -0.21116(18) 0.0214(6) Uani 1 1 d . . . . .
C52 C 0.2732(2) -0.2371(2) -0.14638(19) 0.0232(6) Uani 1 1 d . . . . .
C53 C 0.33561(19) -0.1506(2) -0.10621(17) 0.0222(6) Uani 1 1 d . . . . .
C54 C 0.31941(17) -0.07723(18) -0.13270(16) 0.0155(5) Uani 1 1 d . . . . .
C32 C 0.38435(18) 0.08388(18) -0.22040(16) 0.0175(6) Uani 1 1 d . . . . .
C31 C 0.30375(17) 0.09340(17) -0.19860(15) 0.0137(5) Uani 1 1 d . . . . .
C61 C 0.36557(18) 0.48296(18) 0.22784(17) 0.0181(6) Uani 1 1 d . . . . .
C62 C 0.45162(19) 0.5474(2) 0.27075(18) 0.0231(6) Uani 1 1 d . . . . .
C63 C 0.53084(19) 0.5394(2) 0.2476(2) 0.0299(7) Uani 1 1 d . . . . .
C64 C 0.5261(2) 0.4619(2) 0.1781(2) 0.0310(7) Uani 1 1 d . . . . .
C65 C 0.4436(2) 0.3957(2) 0.13275(19) 0.0260(7) Uani 1 1 d . . . . .
C66 C 0.36544(18) 0.40767(19) 0.15712(17) 0.0198(6) Uani 1 1 d . . . . .
C67 C 0.18188(17) 0.41468(17) 0.20901(15) 0.0144(5) Uani 1 1 d . . . . .
C68 C 0.09391(18) 0.40785(18) 0.16070(16) 0.0165(6) Uani 1 1 d . . . . .
C69 C 0.01909(17) 0.32992(19) 0.13115(16) 0.0185(6) Uani 1 1 d . . . . .
C70 C 0.02898(18) 0.25172(18) 0.15047(16) 0.0180(6) Uani 1 1 d . . . . .
C71 C 0.11479(18) 0.25438(18) 0.19881(16) 0.0171(6) Uani 1 1 d . . . . .
C72 C 0.18666(17) 0.33351(18) 0.22633(16) 0.0156(5) Uani 1 1 d . . . . .
C73 C 0.28097(18) 0.53258(18) 0.36170(17) 0.0195(6) Uani 1 1 d . . . . .
C74 C 0.21220(19) 0.56552(19) 0.39213(17) 0.0223(6) Uani 1 1 d . . . . .
C75 C 0.2029(2) 0.5787(2) 0.47569(19) 0.0277(7) Uani 1 1 d . . . . .
C76 C 0.2640(2) 0.5564(2) 0.53535(17) 0.0280(7) Uani 1 1 d . . . . .
C77 C 0.3321(2) 0.52210(19) 0.50928(17) 0.0248(6) Uani 1 1 d . . . . .
C78 C 0.34015(18) 0.51246(18) 0.42500(17) 0.0204(6) Uani 1 1 d . . . . .
C79 C 0.26640(17) 0.59544(18) 0.22017(17) 0.0173(6) Uani 1 1 d . . . . .
C80 C 0.28787(18) 0.68907(19) 0.27278(18) 0.0207(6) Uani 1 1 d . . . . .
C81 C 0.28624(19) 0.76050(19) 0.23925(19) 0.0245(6) Uani 1 1 d . . . . .
C82 C 0.26513(19) 0.7410(2) 0.1491(2) 0.0265(7) Uani 1 1 d . . . . .
C83 C 0.24616(18) 0.6500(2) 0.09373(18) 0.0228(6) Uani 1 1 d . . . . .
C84 C 0.24719(17) 0.58062(18) 0.12997(17) 0.0183(6) Uani 1 1 d . . . . .
B1 B 0.2151(2) -0.0011(2) -0.23208(18) 0.0140(6) Uani 1 1 d . . . . .
B2 B 0.2738(2) 0.5069(2) 0.25512(19) 0.0160(6) 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
Fe1 C3 2.055(3) . ?
Fe1 C2 2.068(3) . ?
Fe1 C8 2.070(3) . ?
Fe1 C4 2.071(3) . ?
Fe1 C7 2.073(3) . ?
Fe1 C9 2.084(3) . ?
Fe1 C10 2.096(3) . ?
Fe1 C6 2.097(3) . ?
Fe1 C5 2.098(3) . ?
Fe1 C1 2.115(3) . ?
Fe2 C18 2.058(3) . ?
Fe2 C23 2.066(3) . ?
Fe2 C17 2.068(3) . ?
Fe2 C22 2.078(3) . ?
Fe2 C24 2.079(3) . ?
Fe2 C19 2.081(3) . ?
Fe2 C21 2.091(3) . ?
Fe2 C20 2.099(3) . ?
Fe2 C16 2.104(3) . ?
Fe2 C15 2.113(3) . ?
F1 C32 1.358(3) . ?
F2 C33 1.345(3) . ?
F3 C34 1.339(3) . ?
F4 C35 1.349(3) . ?
F5 C36 1.355(3) . ?
F6 C38 1.355(3) . ?
F7 C39 1.349(3) . ?
F8 C40 1.343(3) . ?
F9 C41 1.347(3) . ?
F10 C42 1.353(3) . ?
F11 C44 1.367(3) . ?
F12 C45 1.349(3) . ?
F13 C46 1.345(3) . ?
F14 C47 1.348(3) . ?
F15 C48 1.358(3) . ?
F16 C50 1.356(3) . ?
F17 C51 1.342(3) . ?
F18 C52 1.347(3) . ?
F19 C53 1.351(3) . ?
F20 C54 1.353(3) . ?
F21 C62 1.360(3) . ?
F22 C63 1.344(3) . ?
F23 C64 1.350(3) . ?
F24 C65 1.351(3) . ?
F25 C66 1.356(3) . ?
F26 C68 1.365(3) . ?
F27 C69 1.348(3) . ?
F28 C70 1.338(3) . ?
F29 C71 1.346(3) . ?
F30 C72 1.361(3) . ?
F31 C74 1.360(3) . ?
F32 C75 1.345(3) . ?
F33 C76 1.349(3) . ?
F34 C77 1.346(3) . ?
F35 C78 1.355(3) . ?
F36 C80 1.352(3) . ?
F37 C81 1.348(3) . ?
F38 C82 1.344(3) . ?
F39 C83 1.345(3) . ?
F40 C84 1.358(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.416(4) . ?
C1 C11 1.496(4) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(4) . ?
C6 C10 1.410(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.488(7) . ?
C11 C12A 1.624(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 C13 1.475(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.544(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A C13A 1.552(11) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.553(11) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C19 1.410(4) . ?
C15 C16 1.424(4) . ?
C15 C25A 1.542(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(4) . ?
C16 C25 1.452(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.411(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.408(4) . ?
C20 C24 1.409(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.515(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.530(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25A C26A 1.526(9) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.531(9) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.516(12) . ?
C27A C27A 1.882(16) 2_676 ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C33 C32 1.370(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.380(4) . ?
C36 C31 1.389(3) . ?
C37 C42 1.388(3) . ?
C37 C38 1.391(3) . ?
C37 B1 1.648(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.372(4) . ?
C40 C41 1.374(4) . ?
C41 C42 1.378(4) . ?
C43 C48 1.385(3) . ?
C43 C44 1.389(3) . ?
C43 B1 1.654(3) . ?
C44 C45 1.370(3) . ?
C45 C46 1.367(4) . ?
C46 C47 1.371(4) . ?
C47 C48 1.382(3) . ?
C49 C50 1.385(4) . ?
C49 C54 1.390(3) . ?
C49 B1 1.657(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.377(4) . ?
C52 C53 1.364(4) . ?
C53 C54 1.388(4) . ?
C32 C31 1.396(3) . ?
C31 B1 1.655(4) . ?
C61 C62 1.385(4) . ?
C61 C66 1.386(4) . ?
C61 B2 1.659(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.372(4) . ?
C64 C65 1.362(4) . ?
C65 C66 1.386(4) . ?
C67 C68 1.384(3) . ?
C67 C72 1.389(3) . ?
C67 B2 1.654(4) . ?
C68 C69 1.378(4) . ?
C69 C70 1.376(4) . ?
C70 C71 1.377(4) . ?
C71 C72 1.367(4) . ?
C73 C78 1.383(4) . ?
C73 C74 1.396(4) . ?
C73 B2 1.651(4) . ?
C74 C75 1.372(4) . ?
C75 C76 1.380(4) . ?
C76 C77 1.368(4) . ?
C77 C78 1.385(4) . ?
C79 C84 1.385(4) . ?
C79 C80 1.387(4) . ?
C79 B2 1.659(4) . ?
C80 C81 1.383(4) . ?
C81 C82 1.370(4) . ?
C82 C83 1.371(4) . ?
C83 C84 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C2 39.96(11) . . ?
C3 Fe1 C8 108.43(11) . . ?
C2 Fe1 C8 120.43(11) . . ?
C3 Fe1 C4 39.95(11) . . ?
C2 Fe1 C4 66.69(11) . . ?
C8 Fe1 C4 127.25(11) . . ?
C3 Fe1 C7 126.43(11) . . ?
C2 Fe1 C7 108.78(11) . . ?
C8 Fe1 C7 39.91(11) . . ?
C4 Fe1 C7 163.55(11) . . ?
C3 Fe1 C9 121.26(11) . . ?
C2 Fe1 C9 154.86(11) . . ?
C8 Fe1 C9 39.85(10) . . ?
C4 Fe1 C9 110.29(11) . . ?
C7 Fe1 C9 66.57(11) . . ?
C3 Fe1 C10 155.59(11) . . ?
C2 Fe1 C10 163.69(11) . . ?
C8 Fe1 C10 66.60(11) . . ?
C4 Fe1 C10 122.51(11) . . ?
C7 Fe1 C10 66.23(10) . . ?
C9 Fe1 C10 39.43(10) . . ?
C3 Fe1 C6 163.10(10) . . ?
C2 Fe1 C6 127.05(11) . . ?
C8 Fe1 C6 66.67(11) . . ?
C4 Fe1 C6 155.82(11) . . ?
C7 Fe1 C6 39.49(10) . . ?
C9 Fe1 C6 66.23(11) . . ?
C10 Fe1 C6 39.28(10) . . ?
C3 Fe1 C5 66.53(11) . . ?
C2 Fe1 C5 66.00(11) . . ?
C8 Fe1 C5 164.43(11) . . ?
C4 Fe1 C5 39.49(11) . . ?
C7 Fe1 C5 154.99(11) . . ?
C9 Fe1 C5 128.75(11) . . ?
C10 Fe1 C5 111.43(11) . . ?
C6 Fe1 C5 122.44(11) . . ?
C3 Fe1 C1 66.92(11) . . ?
C2 Fe1 C1 39.52(10) . . ?
C8 Fe1 C1 154.23(10) . . ?
C4 Fe1 C1 66.60(11) . . ?
C7 Fe1 C1 120.84(11) . . ?
C9 Fe1 C1 164.56(11) . . ?
C10 Fe1 C1 128.16(11) . . ?
C6 Fe1 C1 109.94(11) . . ?
C5 Fe1 C1 39.29(10) . . ?
C18 Fe2 C23 108.06(12) . . ?
C18 Fe2 C17 40.00(10) . . ?
C23 Fe2 C17 123.43(12) . . ?
C18 Fe2 C22 122.46(12) . . ?
C23 Fe2 C22 39.85(11) . . ?
C17 Fe2 C22 108.15(11) . . ?
C18 Fe2 C24 124.54(12) . . ?
C23 Fe2 C24 39.80(12) . . ?
C17 Fe2 C24 159.56(12) . . ?
C22 Fe2 C24 66.57(11) . . ?
C18 Fe2 C19 39.98(10) . . ?
C23 Fe2 C19 123.67(12) . . ?
C17 Fe2 C19 66.81(11) . . ?
C22 Fe2 C19 158.26(12) . . ?
C24 Fe2 C19 110.26(11) . . ?
C18 Fe2 C21 157.62(11) . . ?
C23 Fe2 C21 66.41(12) . . ?
C17 Fe2 C21 123.24(11) . . ?
C22 Fe2 C21 39.31(12) . . ?
C24 Fe2 C21 66.18(12) . . ?
C19 Fe2 C21 161.26(12) . . ?
C18 Fe2 C20 160.74(11) . . ?
C23 Fe2 C20 66.42(13) . . ?
C17 Fe2 C20 158.66(12) . . ?
C22 Fe2 C20 66.10(12) . . ?
C24 Fe2 C20 39.41(12) . . ?
C19 Fe2 C20 126.22(11) . . ?
C21 Fe2 C20 39.25(12) . . ?
C18 Fe2 C16 66.76(11) . . ?
C23 Fe2 C16 159.12(11) . . ?
C17 Fe2 C16 39.57(11) . . ?
C22 Fe2 C16 124.25(11) . . ?
C24 Fe2 C16 159.80(12) . . ?
C19 Fe2 C16 66.36(11) . . ?
C21 Fe2 C16 110.14(11) . . ?
C20 Fe2 C16 125.03(12) . . ?
C18 Fe2 C15 66.56(11) . . ?
C23 Fe2 C15 159.20(11) . . ?
C17 Fe2 C15 66.39(11) . . ?
C22 Fe2 C15 160.26(12) . . ?
C24 Fe2 C15 125.19(11) . . ?
C19 Fe2 C15 39.28(11) . . ?
C21 Fe2 C15 126.26(12) . . ?
C20 Fe2 C15 111.58(12) . . ?
C16 Fe2 C15 39.46(10) . . ?
C2 C1 C5 106.5(2) . . ?
C2 C1 C11 127.3(3) . . ?
C5 C1 C11 126.1(3) . . ?
C2 C1 Fe1 68.47(15) . . ?
C5 C1 Fe1 69.72(15) . . ?
C11 C1 Fe1 125.1(2) . . ?
C3 C2 C1 109.0(2) . . ?
C3 C2 Fe1 69.51(15) . . ?
C1 C2 Fe1 72.01(15) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 124.6 . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 Fe1 70.53(16) . . ?
C4 C3 Fe1 70.62(16) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 124.3 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 71.31(16) . . ?
C3 C4 Fe1 69.43(15) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 124.8 . . ?
C4 C5 C1 108.9(2) . . ?
C4 C5 Fe1 69.20(16) . . ?
C1 C5 Fe1 70.99(15) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 107.8(2) . . ?
C7 C6 Fe1 69.33(16) . . ?
C10 C6 Fe1 70.31(16) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Fe1 71.18(16) . . ?
C8 C7 Fe1 69.91(15) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 124.7 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 Fe1 70.18(15) . . ?
C9 C8 Fe1 70.61(15) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 124.6 . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 Fe1 70.76(15) . . ?
C8 C9 Fe1 69.54(15) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.3 . . ?
C6 C10 C9 108.2(2) . . ?
C6 C10 Fe1 70.41(15) . . ?
C9 C10 Fe1 69.81(15) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 125.5 . . ?
C12 C11 C1 113.1(4) . . ?
C1 C11 C12A 112.0(4) . . ?
C12 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C1 C11 H11C 109.2 . . ?
C12A C11 H11C 109.2 . . ?
C1 C11 H11D 109.2 . . ?
C12A C11 H11D 109.2 . . ?
H11C C11 H11D 107.9 . . ?
C13 C12 C11 109.4(5) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 111.9(6) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C12A C11 118.3(5) . . ?
C13A C12A H12C 107.7 . . ?
C11 C12A H12C 107.7 . . ?
C13A C12A H12D 107.7 . . ?
C11 C12A H12D 107.7 . . ?
H12C C12A H12D 107.1 . . ?
C12A C13A C14A 109.7(7) . . ?
C12A C13A H13C 109.7 . . ?
C14A C13A H13C 109.7 . . ?
C12A C13A H13D 109.7 . . ?
C14A C13A H13D 109.7 . . ?
H13C C13A H13D 108.2 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C19 C15 C16 107.9(2) . . ?
C19 C15 C25A 132.3(3) . . ?
C16 C15 C25A 119.8(3) . . ?
C19 C15 Fe2 69.13(15) . . ?
C16 C15 Fe2 69.92(14) . . ?
C25A C15 Fe2 125.0(3) . . ?
C19 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe2 C15 H15 126.5 . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 C25 130.7(3) . . ?
C15 C16 C25 121.7(3) . . ?
C17 C16 Fe2 68.85(15) . . ?
C15 C16 Fe2 70.62(15) . . ?
C25 C16 Fe2 124.8(3) . . ?
C17 C16 H16A 126.2 . . ?
C15 C16 H16A 126.2 . . ?
Fe2 C16 H16A 125.9 . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 Fe2 69.63(15) . . ?
C16 C17 Fe2 71.58(16) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Fe2 C17 H17 124.6 . . ?
C17 C18 C19 107.8(2) . . ?
C17 C18 Fe2 70.37(16) . . ?
C19 C18 Fe2 70.86(16) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 124.3 . . ?
C15 C19 C18 108.3(2) . . ?
C15 C19 Fe2 71.60(16) . . ?
C18 C19 Fe2 69.16(16) . . ?
C15 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe2 C19 H19 125.0 . . ?
C21 C20 C24 107.9(3) . . ?
C21 C20 Fe2 70.06(17) . . ?
C24 C20 Fe2 69.50(18) . . ?
C21 C20 H20 126.1 . . ?
C24 C20 H20 126.1 . . ?
Fe2 C20 H20 125.9 . . ?
C22 C21 C20 108.4(3) . . ?
C22 C21 Fe2 69.84(17) . . ?
C20 C21 Fe2 70.68(17) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 125.2 . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 Fe2 70.86(16) . . ?
C23 C22 Fe2 69.60(16) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe2 C22 H22 125.1 . . ?
C24 C23 C22 107.8(3) . . ?
C24 C23 Fe2 70.59(16) . . ?
C22 C23 Fe2 70.54(15) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe2 C23 H23 124.4 . . ?
C20 C24 C23 108.0(3) . . ?
C20 C24 Fe2 71.09(17) . . ?
C23 C24 Fe2 69.60(16) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe2 C24 H24 124.9 . . ?
C16 C25 C26 116.4(4) . . ?
C16 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C16 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C27 112.5(5) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.2(7) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26A C25A C15 118.4(5) . . ?
C26A C25A H25C 107.7 . . ?
C15 C25A H25C 107.7 . . ?
C26A C25A H25D 107.7 . . ?
C15 C25A H25D 107.7 . . ?
H25C C25A H25D 107.1 . . ?
C25A C26A C27A 112.0(6) . . ?
C25A C26A H26C 109.2 . . ?
C27A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
C27A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?
C28A C27A C26A 112.4(7) . . ?
C28A C27A C27A 89.5(7) . 2_676 ?
C26A C27A C27A 135.4(8) . 2_676 ?
C28A C27A H27C 109.1 . . ?
C26A C27A H27C 109.1 . . ?
C27A C27A H27C 98.5 2_676 . ?
C28A C27A H27D 109.1 . . ?
C26A C27A H27D 109.1 . . ?
C27A C27A H27D 26.9 2_676 . ?
H27C C27A H27D 107.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
F2 C33 C32 120.3(2) . . ?
F2 C33 C34 120.0(3) . . ?
C32 C33 C34 119.7(2) . . ?
F3 C34 C35 121.0(2) . . ?
F3 C34 C33 120.7(2) . . ?
C35 C34 C33 118.3(3) . . ?
F4 C35 C34 119.5(3) . . ?
F4 C35 C36 120.5(2) . . ?
C34 C35 C36 120.0(2) . . ?
F5 C36 C35 114.6(2) . . ?
F5 C36 C31 120.7(2) . . ?
C35 C36 C31 124.7(2) . . ?
C42 C37 C38 112.8(2) . . ?
C42 C37 B1 127.6(2) . . ?
C38 C37 B1 119.5(2) . . ?
F6 C38 C39 116.5(2) . . ?
F6 C38 C37 118.8(2) . . ?
C39 C38 C37 124.8(2) . . ?
F7 C39 C40 120.0(2) . . ?
F7 C39 C38 120.4(2) . . ?
C40 C39 C38 119.6(2) . . ?
F8 C40 C39 120.8(2) . . ?
F8 C40 C41 120.6(2) . . ?
C39 C40 C41 118.6(2) . . ?
F9 C41 C40 119.3(2) . . ?
F9 C41 C42 120.8(2) . . ?
C40 C41 C42 119.9(2) . . ?
F10 C42 C41 114.9(2) . . ?
F10 C42 C37 120.9(2) . . ?
C41 C42 C37 124.3(2) . . ?
C48 C43 C44 112.5(2) . . ?
C48 C43 B1 128.3(2) . . ?
C44 C43 B1 118.9(2) . . ?
F11 C44 C45 115.5(2) . . ?
F11 C44 C43 119.2(2) . . ?
C45 C44 C43 125.3(2) . . ?
F12 C45 C46 119.8(2) . . ?
F12 C45 C44 120.9(2) . . ?
C46 C45 C44 119.3(2) . . ?
F13 C46 C45 120.6(2) . . ?
F13 C46 C47 120.5(2) . . ?
C45 C46 C47 118.9(2) . . ?
F14 C47 C46 119.9(2) . . ?
F14 C47 C48 120.4(2) . . ?
C46 C47 C48 119.7(2) . . ?
F15 C48 C47 114.8(2) . . ?
F15 C48 C43 120.9(2) . . ?
C47 C48 C43 124.3(2) . . ?
C50 C49 C54 113.2(2) . . ?
C50 C49 B1 119.7(2) . . ?
C54 C49 B1 126.9(2) . . ?
F16 C50 C51 115.7(2) . . ?
F16 C50 C49 119.2(2) . . ?
C51 C50 C49 125.1(2) . . ?
F17 C51 C52 120.5(2) . . ?
F17 C51 C50 121.0(2) . . ?
C52 C51 C50 118.5(3) . . ?
F18 C52 C53 120.3(2) . . ?
F18 C52 C51 120.1(3) . . ?
C53 C52 C51 119.6(2) . . ?
F19 C53 C52 120.2(2) . . ?
F19 C53 C54 120.1(3) . . ?
C52 C53 C54 119.7(2) . . ?
F20 C54 C53 114.9(2) . . ?
F20 C54 C49 121.3(2) . . ?
C53 C54 C49 123.8(3) . . ?
F1 C32 C33 115.8(2) . . ?
F1 C32 C31 119.1(2) . . ?
C33 C32 C31 125.1(2) . . ?
C36 C31 C32 112.2(2) . . ?
C36 C31 B1 128.6(2) . . ?
C32 C31 B1 118.7(2) . . ?
C62 C61 C66 113.3(2) . . ?
C62 C61 B2 119.8(2) . . ?
C66 C61 B2 126.5(2) . . ?
F21 C62 C63 116.1(3) . . ?
F21 C62 C61 119.1(2) . . ?
C63 C62 C61 124.8(3) . . ?
F22 C63 C64 120.1(3) . . ?
F22 C63 C62 121.1(3) . . ?
C64 C63 C62 118.8(3) . . ?
F23 C64 C65 120.1(3) . . ?
F23 C64 C63 120.3(3) . . ?
C65 C64 C63 119.6(3) . . ?
F24 C65 C64 120.0(2) . . ?
F24 C65 C66 120.4(3) . . ?
C64 C65 C66 119.6(3) . . ?
F25 C66 C65 114.5(2) . . ?
F25 C66 C61 121.6(2) . . ?
C65 C66 C61 123.9(3) . . ?
C68 C67 C72 112.2(2) . . ?
C68 C67 B2 128.9(2) . . ?
C72 C67 B2 118.6(2) . . ?
F26 C68 C69 114.5(2) . . ?
F26 C68 C67 120.5(2) . . ?
C69 C68 C67 124.9(2) . . ?
F27 C69 C70 119.6(2) . . ?
F27 C69 C68 120.6(2) . . ?
C70 C69 C68 119.8(2) . . ?
F28 C70 C69 121.0(2) . . ?
F28 C70 C71 120.9(2) . . ?
C69 C70 C71 118.1(2) . . ?
F29 C71 C72 120.5(2) . . ?
F29 C71 C70 119.8(2) . . ?
C72 C71 C70 119.7(2) . . ?
F30 C72 C71 115.5(2) . . ?
F30 C72 C67 119.1(2) . . ?
C71 C72 C67 125.4(2) . . ?
C78 C73 C74 112.8(2) . . ?
C78 C73 B2 127.7(2) . . ?
C74 C73 B2 118.8(2) . . ?
F31 C74 C75 115.9(2) . . ?
F31 C74 C73 119.0(2) . . ?
C75 C74 C73 125.1(3) . . ?
F32 C75 C74 120.8(3) . . ?
F32 C75 C76 120.1(2) . . ?
C74 C75 C76 119.0(3) . . ?
F33 C76 C77 120.8(3) . . ?
F33 C76 C75 120.3(3) . . ?
C77 C76 C75 118.9(2) . . ?
F34 C77 C76 119.7(2) . . ?
F34 C77 C78 120.4(2) . . ?
C76 C77 C78 119.9(3) . . ?
F35 C78 C73 120.8(2) . . ?
F35 C78 C77 114.9(2) . . ?
C73 C78 C77 124.3(2) . . ?
C84 C79 C80 113.1(2) . . ?
C84 C79 B2 119.6(2) . . ?
C80 C79 B2 126.9(2) . . ?
F36 C80 C81 115.0(2) . . ?
F36 C80 C79 121.0(2) . . ?
C81 C80 C79 124.0(3) . . ?
F37 C81 C82 119.4(3) . . ?
F37 C81 C80 120.5(3) . . ?
C82 C81 C80 120.0(2) . . ?
F38 C82 C81 120.9(3) . . ?
F38 C82 C83 120.4(3) . . ?
C81 C82 C83 118.7(2) . . ?
F39 C83 C82 120.2(2) . . ?
F39 C83 C84 120.5(2) . . ?
C82 C83 C84 119.4(3) . . ?
F40 C84 C83 115.8(2) . . ?
F40 C84 C79 119.4(2) . . ?
C83 C84 C79 124.8(2) . . ?
C37 B1 C43 112.2(2) . . ?
C37 B1 C31 114.4(2) . . ?
C43 B1 C31 101.1(2) . . ?
C37 B1 C49 102.8(2) . . ?
C43 B1 C49 113.7(2) . . ?
C31 B1 C49 113.0(2) . . ?
C73 B2 C67 100.9(2) . . ?
C73 B2 C61 115.3(2) . . ?
C67 B2 C61 111.9(2) . . ?
C73 B2 C79 113.2(2) . . ?
C67 B2 C79 115.0(2) . . ?
C61 B2 C79 101.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.3(3) . . . . ?
C11 C1 C2 C3 178.4(3) . . . . ?
Fe1 C1 C2 C3 59.91(19) . . . . ?
C5 C1 C2 Fe1 -59.60(19) . . . . ?
C11 C1 C2 Fe1 118.5(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Fe1 C2 C3 C4 61.19(19) . . . . ?
C1 C2 C3 Fe1 -61.5(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
Fe1 C3 C4 C5 61.3(2) . . . . ?
C2 C3 C4 Fe1 -61.14(19) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 60.1(2) . . . . ?
C3 C4 C5 Fe1 -60.06(19) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C11 C1 C5 C4 -178.3(3) . . . . ?
Fe1 C1 C5 C4 -59.0(2) . . . . ?
C2 C1 C5 Fe1 58.80(19) . . . . ?
C11 C1 C5 Fe1 -119.3(3) . . . . ?
C10 C6 C7 C8 -0.2(3) . . . . ?
Fe1 C6 C7 C8 -60.26(19) . . . . ?
C10 C6 C7 Fe1 60.03(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 -61.09(19) . . . . ?
C6 C7 C8 Fe1 61.1(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
Fe1 C8 C9 C10 -60.54(19) . . . . ?
C7 C8 C9 Fe1 60.82(19) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 59.82(19) . . . . ?
C7 C6 C10 Fe1 -59.41(19) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
Fe1 C9 C10 C6 -60.19(19) . . . . ?
C8 C9 C10 Fe1 59.77(19) . . . . ?
C2 C1 C11 C12 102.6(5) . . . . ?
C5 C1 C11 C12 -79.7(5) . . . . ?
Fe1 C1 C11 C12 -169.1(4) . . . . ?
C2 C1 C11 C12A 80.2(5) . . . . ?
C5 C1 C11 C12A -102.1(5) . . . . ?
Fe1 C1 C11 C12A 168.6(4) . . . . ?
C1 C11 C12 C13 -66.0(6) . . . . ?
C11 C12 C13 C14 -165.4(5) . . . . ?
C1 C11 C12A C13A -46.0(7) . . . . ?
C11 C12A C13A C14A -170.8(6) . . . . ?
C19 C15 C16 C17 0.2(3) . . . . ?
C25A C15 C16 C17 178.7(3) . . . . ?
Fe2 C15 C16 C17 59.12(18) . . . . ?
C19 C15 C16 C25 -178.5(3) . . . . ?
Fe2 C15 C16 C25 -119.5(4) . . . . ?
C19 C15 C16 Fe2 -58.91(19) . . . . ?
C25A C15 C16 Fe2 119.6(4) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C25 C16 C17 C18 178.4(4) . . . . ?
Fe2 C16 C17 C18 60.18(19) . . . . ?
C15 C16 C17 Fe2 -60.24(18) . . . . ?
C25 C16 C17 Fe2 118.3(4) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
Fe2 C17 C18 C19 61.29(19) . . . . ?
C16 C17 C18 Fe2 -61.40(19) . . . . ?
C16 C15 C19 C18 -0.3(3) . . . . ?
C25A C15 C19 C18 -178.5(4) . . . . ?
Fe2 C15 C19 C18 -59.69(19) . . . . ?
C16 C15 C19 Fe2 59.41(19) . . . . ?
C25A C15 C19 Fe2 -118.8(4) . . . . ?
C17 C18 C19 C15 0.2(3) . . . . ?
Fe2 C18 C19 C15 61.22(19) . . . . ?
C17 C18 C19 Fe2 -60.98(19) . . . . ?
C24 C20 C21 C22 -0.5(3) . . . . ?
Fe2 C20 C21 C22 -59.9(2) . . . . ?
C24 C20 C21 Fe2 59.5(2) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
Fe2 C21 C22 C23 -60.0(2) . . . . ?
C20 C21 C22 Fe2 60.5(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
Fe2 C22 C23 C24 -61.1(2) . . . . ?
C21 C22 C23 Fe2 60.8(2) . . . . ?
C21 C20 C24 C23 0.3(3) . . . . ?
Fe2 C20 C24 C23 60.1(2) . . . . ?
C21 C20 C24 Fe2 -59.8(2) . . . . ?
C22 C23 C24 C20 0.0(3) . . . . ?
Fe2 C23 C24 C20 -61.0(2) . . . . ?
C22 C23 C24 Fe2 61.0(2) . . . . ?
C17 C16 C25 C26 -164.5(4) . . . . ?
C15 C16 C25 C26 13.9(6) . . . . ?
Fe2 C16 C25 C26 -73.5(5) . . . . ?
C16 C25 C26 C27 172.2(5) . . . . ?
C25 C26 C27 C28 167.9(6) . . . . ?
C19 C15 C25A C26A 153.9(5) . . . . ?
C16 C15 C25A C26A -24.1(7) . . . . ?
Fe2 C15 C25A C26A 61.1(6) . . . . ?
C15 C25A C26A C27A -173.1(5) . . . . ?
C25A C26A C27A C28A 173.8(7) . . . . ?
C25A C26A C27A C27A 60.0(13) . . . 2_676 ?
F2 C33 C34 F3 0.2(4) . . . . ?
C32 C33 C34 F3 -178.9(2) . . . . ?
F2 C33 C34 C35 179.4(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
F3 C34 C35 F4 0.5(4) . . . . ?
C33 C34 C35 F4 -178.7(2) . . . . ?
F3 C34 C35 C36 179.8(2) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
F4 C35 C36 F5 -0.3(3) . . . . ?
C34 C35 C36 F5 -179.5(2) . . . . ?
F4 C35 C36 C31 178.7(2) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C42 C37 C38 F6 178.2(2) . . . . ?
B1 C37 C38 F6 2.3(4) . . . . ?
C42 C37 C38 C39 -3.0(4) . . . . ?
B1 C37 C38 C39 -179.0(2) . . . . ?
F6 C38 C39 F7 0.4(4) . . . . ?
C37 C38 C39 F7 -178.4(2) . . . . ?
F6 C38 C39 C40 179.4(2) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
F7 C39 C40 F8 0.6(4) . . . . ?
C38 C39 C40 F8 -178.5(2) . . . . ?
F7 C39 C40 C41 -179.7(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
F8 C40 C41 F9 0.3(4) . . . . ?
C39 C40 C41 F9 -179.4(2) . . . . ?
F8 C40 C41 C42 179.2(2) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
F9 C41 C42 F10 -3.0(3) . . . . ?
C40 C41 C42 F10 178.1(2) . . . . ?
F9 C41 C42 C37 176.6(2) . . . . ?
C40 C41 C42 C37 -2.3(4) . . . . ?
C38 C37 C42 F10 -176.6(2) . . . . ?
B1 C37 C42 F10 -1.1(4) . . . . ?
C38 C37 C42 C41 3.8(4) . . . . ?
B1 C37 C42 C41 179.3(2) . . . . ?
C48 C43 C44 F11 -178.1(2) . . . . ?
B1 C43 C44 F11 -3.6(4) . . . . ?
C48 C43 C44 C45 2.4(4) . . . . ?
B1 C43 C44 C45 176.8(3) . . . . ?
F11 C44 C45 F12 -1.5(4) . . . . ?
C43 C44 C45 F12 178.1(2) . . . . ?
F11 C44 C45 C46 178.1(2) . . . . ?
C43 C44 C45 C46 -2.3(4) . . . . ?
F12 C45 C46 F13 0.6(4) . . . . ?
C44 C45 C46 F13 -179.0(3) . . . . ?
F12 C45 C46 C47 -179.8(3) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
F13 C46 C47 F14 0.5(4) . . . . ?
C45 C46 C47 F14 -179.1(3) . . . . ?
F13 C46 C47 C48 -179.8(3) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
F14 C47 C48 F15 0.0(4) . . . . ?
C46 C47 C48 F15 -179.8(2) . . . . ?
F14 C47 C48 C43 179.3(2) . . . . ?
C46 C47 C48 C43 -0.4(4) . . . . ?
C44 C43 C48 F15 178.3(2) . . . . ?
B1 C43 C48 F15 4.5(4) . . . . ?
C44 C43 C48 C47 -1.0(4) . . . . ?
B1 C43 C48 C47 -174.8(3) . . . . ?
C54 C49 C50 F16 177.4(2) . . . . ?
B1 C49 C50 F16 2.0(3) . . . . ?
C54 C49 C50 C51 -2.8(4) . . . . ?
B1 C49 C50 C51 -178.2(2) . . . . ?
F16 C50 C51 F17 0.7(3) . . . . ?
C49 C50 C51 F17 -179.1(2) . . . . ?
F16 C50 C51 C52 -179.0(2) . . . . ?
C49 C50 C51 C52 1.2(4) . . . . ?
F17 C51 C52 F18 1.6(4) . . . . ?
C50 C51 C52 F18 -178.7(2) . . . . ?
F17 C51 C52 C53 -178.5(2) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
F18 C52 C53 F19 -0.2(4) . . . . ?
C51 C52 C53 F19 179.9(2) . . . . ?
F18 C52 C53 C54 178.2(2) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
F19 C53 C54 F20 -1.2(3) . . . . ?
C52 C53 C54 F20 -179.5(2) . . . . ?
F19 C53 C54 C49 178.3(2) . . . . ?
C52 C53 C54 C49 -0.1(4) . . . . ?
C50 C49 C54 F20 -178.4(2) . . . . ?
B1 C49 C54 F20 -3.3(4) . . . . ?
C50 C49 C54 C53 2.3(3) . . . . ?
B1 C49 C54 C53 177.3(2) . . . . ?
F2 C33 C32 F1 -0.3(4) . . . . ?
C34 C33 C32 F1 178.8(2) . . . . ?
F2 C33 C32 C31 179.5(2) . . . . ?
C34 C33 C32 C31 -1.4(4) . . . . ?
F5 C36 C31 C32 178.5(2) . . . . ?
C35 C36 C31 C32 -0.4(4) . . . . ?
F5 C36 C31 B1 6.2(4) . . . . ?
C35 C36 C31 B1 -172.8(2) . . . . ?
F1 C32 C31 C36 -178.8(2) . . . . ?
C33 C32 C31 C36 1.4(4) . . . . ?
F1 C32 C31 B1 -5.6(3) . . . . ?
C33 C32 C31 B1 174.6(2) . . . . ?
C66 C61 C62 F21 177.4(2) . . . . ?
B2 C61 C62 F21 4.7(4) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
B2 C61 C62 C63 -173.1(2) . . . . ?
F21 C62 C63 F22 0.7(4) . . . . ?
C61 C62 C63 F22 178.6(2) . . . . ?
F21 C62 C63 C64 -178.9(2) . . . . ?
C61 C62 C63 C64 -1.1(4) . . . . ?
F22 C63 C64 F23 2.0(4) . . . . ?
C62 C63 C64 F23 -178.4(3) . . . . ?
F22 C63 C64 C65 -178.6(3) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
F23 C64 C65 F24 0.6(4) . . . . ?
C63 C64 C65 F24 -178.9(2) . . . . ?
F23 C64 C65 C66 179.8(2) . . . . ?
C63 C64 C65 C66 0.3(4) . . . . ?
F24 C65 C66 F25 -2.2(4) . . . . ?
C64 C65 C66 F25 178.5(2) . . . . ?
F24 C65 C66 C61 177.3(2) . . . . ?
C64 C65 C66 C61 -1.9(4) . . . . ?
C62 C61 C66 F25 -178.6(2) . . . . ?
B2 C61 C66 F25 -6.5(4) . . . . ?
C62 C61 C66 C65 1.9(4) . . . . ?
B2 C61 C66 C65 174.0(3) . . . . ?
C72 C67 C68 F26 179.0(2) . . . . ?
B2 C67 C68 F26 6.0(4) . . . . ?
C72 C67 C68 C69 -1.0(4) . . . . ?
B2 C67 C68 C69 -174.1(2) . . . . ?
F26 C68 C69 F27 0.7(3) . . . . ?
C67 C68 C69 F27 -179.3(2) . . . . ?
F26 C68 C69 C70 -179.2(2) . . . . ?
C67 C68 C69 C70 0.9(4) . . . . ?
F27 C69 C70 F28 -0.3(4) . . . . ?
C68 C69 C70 F28 179.6(2) . . . . ?
F27 C69 C70 C71 179.7(2) . . . . ?
C68 C69 C70 C71 -0.4(4) . . . . ?
F28 C70 C71 F29 0.9(4) . . . . ?
C69 C70 C71 F29 -179.0(2) . . . . ?
F28 C70 C71 C72 -179.7(2) . . . . ?
C69 C70 C71 C72 0.3(4) . . . . ?
F29 C71 C72 F30 0.0(3) . . . . ?
C70 C71 C72 F30 -179.3(2) . . . . ?
F29 C71 C72 C67 178.7(2) . . . . ?
C70 C71 C72 C67 -0.7(4) . . . . ?
C68 C67 C72 F30 179.6(2) . . . . ?
B2 C67 C72 F30 -6.6(3) . . . . ?
C68 C67 C72 C71 1.0(4) . . . . ?
B2 C67 C72 C71 174.8(2) . . . . ?
C78 C73 C74 F31 -178.1(2) . . . . ?
B2 C73 C74 F31 -7.4(4) . . . . ?
C78 C73 C74 C75 0.9(4) . . . . ?
B2 C73 C74 C75 171.6(3) . . . . ?
F31 C74 C75 F32 -1.0(4) . . . . ?
C73 C74 C75 F32 180.0(3) . . . . ?
F31 C74 C75 C76 177.5(3) . . . . ?
C73 C74 C75 C76 -1.5(5) . . . . ?
F32 C75 C76 F33 1.2(4) . . . . ?
C74 C75 C76 F33 -177.4(3) . . . . ?
F32 C75 C76 C77 178.8(3) . . . . ?
C74 C75 C76 C77 0.2(4) . . . . ?
F33 C76 C77 F34 0.3(4) . . . . ?
C75 C76 C77 F34 -177.3(3) . . . . ?
F33 C76 C77 C78 179.1(2) . . . . ?
C75 C76 C77 C78 1.5(4) . . . . ?
C74 C73 C78 F35 178.9(2) . . . . ?
B2 C73 C78 F35 9.2(4) . . . . ?
C74 C73 C78 C77 1.0(4) . . . . ?
B2 C73 C78 C77 -168.7(3) . . . . ?
F34 C77 C78 F35 -1.4(4) . . . . ?
C76 C77 C78 F35 179.7(2) . . . . ?
F34 C77 C78 C73 176.6(2) . . . . ?
C76 C77 C78 C73 -2.2(4) . . . . ?
C84 C79 C80 F36 -176.2(2) . . . . ?
B2 C79 C80 F36 -3.8(4) . . . . ?
C84 C79 C80 C81 2.9(4) . . . . ?
B2 C79 C80 C81 175.3(2) . . . . ?
F36 C80 C81 F37 -2.2(4) . . . . ?
C79 C80 C81 F37 178.7(2) . . . . ?
F36 C80 C81 C82 177.2(2) . . . . ?
C79 C80 C81 C82 -2.0(4) . . . . ?
F37 C81 C82 F38 -0.1(4) . . . . ?
C80 C81 C82 F38 -179.4(2) . . . . ?
F37 C81 C82 C83 179.2(2) . . . . ?
C80 C81 C82 C83 -0.2(4) . . . . ?
F38 C82 C83 F39 1.0(4) . . . . ?
C81 C82 C83 F39 -178.3(2) . . . . ?
F38 C82 C83 C84 -179.6(2) . . . . ?
C81 C82 C83 C84 1.2(4) . . . . ?
F39 C83 C84 F40 0.0(4) . . . . ?
C82 C83 C84 F40 -179.4(2) . . . . ?
F39 C83 C84 C79 179.3(2) . . . . ?
C82 C83 C84 C79 -0.1(4) . . . . ?
C80 C79 C84 F40 177.5(2) . . . . ?
B2 C79 C84 F40 4.4(3) . . . . ?
C80 C79 C84 C83 -1.9(4) . . . . ?
B2 C79 C84 C83 -174.9(2) . . . . ?
C42 C37 B1 C43 16.2(4) . . . . ?
C38 C37 B1 C43 -168.6(2) . . . . ?
C42 C37 B1 C31 130.7(3) . . . . ?
C38 C37 B1 C31 -54.1(3) . . . . ?
C42 C37 B1 C49 -106.4(3) . . . . ?
C38 C37 B1 C49 68.8(3) . . . . ?
C48 C43 B1 C37 -131.9(3) . . . . ?
C44 C43 B1 C37 54.6(3) . . . . ?
C48 C43 B1 C31 105.7(3) . . . . ?
C44 C43 B1 C31 -67.8(3) . . . . ?
C48 C43 B1 C49 -15.8(4) . . . . ?
C44 C43 B1 C49 170.8(2) . . . . ?
C36 C31 B1 C37 -15.6(3) . . . . ?
C32 C31 B1 C37 172.5(2) . . . . ?
C36 C31 B1 C43 105.3(3) . . . . ?
C32 C31 B1 C43 -66.7(3) . . . . ?
C36 C31 B1 C49 -132.8(3) . . . . ?
C32 C31 B1 C49 55.3(3) . . . . ?
C50 C49 B1 C37 67.4(3) . . . . ?
C54 C49 B1 C37 -107.3(3) . . . . ?
C50 C49 B1 C43 -54.2(3) . . . . ?
C54 C49 B1 C43 131.1(3) . . . . ?
C50 C49 B1 C31 -168.7(2) . . . . ?
C54 C49 B1 C31 16.6(3) . . . . ?
C78 C73 B2 C67 101.5(3) . . . . ?
C74 C73 B2 C67 -67.6(3) . . . . ?
C78 C73 B2 C61 -19.2(4) . . . . ?
C74 C73 B2 C61 171.6(2) . . . . ?
C78 C73 B2 C79 -135.0(3) . . . . ?
C74 C73 B2 C79 55.8(3) . . . . ?
C68 C67 B2 C73 107.0(3) . . . . ?
C72 C67 B2 C73 -65.6(3) . . . . ?
C68 C67 B2 C61 -129.8(3) . . . . ?
C72 C67 B2 C61 57.5(3) . . . . ?
C68 C67 B2 C79 -15.1(4) . . . . ?
C72 C67 B2 C79 172.3(2) . . . . ?
C62 C61 B2 C73 -55.8(3) . . . . ?
C66 C61 B2 C73 132.5(3) . . . . ?
C62 C61 B2 C67 -170.3(2) . . . . ?
C66 C61 B2 C67 18.0(3) . . . . ?
C62 C61 B2 C79 66.7(3) . . . . ?
C66 C61 B2 C79 -104.9(3) . . . . ?
C84 C79 B2 C73 -171.1(2) . . . . ?
C80 C79 B2 C73 16.9(4) . . . . ?
C84 C79 B2 C67 -55.9(3) . . . . ?
C80 C79 B2 C67 132.2(3) . . . . ?
C84 C79 B2 C61 64.9(3) . . . . ?
C80 C79 B2 C61 -107.0(3) . . . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_Me2FcBArF20
_database_code_depnum_ccdc_archive 'CCDC 2045748'
loop_
_audit_author_name
_audit_author_address
'Firoz Shah Tuglak Khan'
;University of North Carolina at Greensboro
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2021-04-27 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         'C24 B F20, C12 H14 Fe'
_chemical_formula_sum            'C36 H14 B F20 Fe'
_chemical_formula_weight         893.13

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   20.9252(4)
_cell_length_b                   29.1241(4)
_cell_length_c                   31.8841(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19431.0(5)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34736
_cell_measurement_theta_min      2.3100
_cell_measurement_theta_max      27.5140

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             10584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.947
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean 10.3321
_diffrn_reflns_number            149261
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             17808
_reflns_number_gt                14208
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0417P)²+58.6847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17808
_refine_ls_number_parameters     1694
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27349(2) 0.12687(2) 0.39778(2) 0.01869(12) Uani 1 1 d . . . . .
C1 C 0.20479(17) 0.07777(11) 0.39744(12) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.25492(18) 0.06885(12) 0.36648(12) 0.0239(8) Uani 1 1 d . . . . .
H2 H 0.283108 0.043373 0.368483 0.029 Uiso 1 1 calc R U . . .
C3 C 0.25821(18) 0.10121(13) 0.33318(12) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.286315 0.102039 0.309788 0.031 Uiso 1 1 calc R U . . .
C4 C 0.21013(18) 0.13085(12) 0.34378(12) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.198701 0.157157 0.327838 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17752(17) 0.11662(12) 0.38391(12) 0.0241(8) Uani 1 1 d . . . . .
H5 H 0.143490 0.132489 0.397286 0.029 Uiso 1 1 calc R U . . .
C6 C 0.29948(17) 0.14314(12) 0.46612(12) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.35121(17) 0.12384(12) 0.44273(12) 0.0247(8) Uani 1 1 d . . . . .
H7 H 0.374033 0.097484 0.451879 0.030 Uiso 1 1 calc R U . . .
C8 C 0.36643(19) 0.14796(13) 0.40337(13) 0.0296(9) Uani 1 1 d . . . . .
H8 H 0.398787 0.140798 0.383522 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3238(2) 0.18250(13) 0.40212(14) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.323729 0.208398 0.381528 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2826(2) 0.17921(12) 0.44048(13) 0.0295(9) Uani 1 1 d . . . . .
H10 H 0.248568 0.199785 0.446464 0.035 Uiso 1 1 calc R U . . .
C11 C 0.18508(19) 0.05064(13) 0.43671(13) 0.0294(9) Uani 1 1 d . . . . .
H11A H 0.222649 0.035317 0.448572 0.044 Uiso 1 1 calc R U . . .
H11B H 0.153007 0.027596 0.429064 0.044 Uiso 1 1 calc R U . . .
H11C H 0.167015 0.071725 0.457523 0.044 Uiso 1 1 calc R U . . .
C12 C 0.26742(19) 0.12780(13) 0.50902(12) 0.0285(9) Uani 1 1 d . . . . .
H12A H 0.221613 0.134756 0.508238 0.043 Uiso 1 1 calc R U . . .
H12B H 0.287361 0.144451 0.532299 0.043 Uiso 1 1 calc R U . . .
H12C H 0.273489 0.094718 0.512993 0.043 Uiso 1 1 calc R U . . .
Fe2 Fe 0.79529(3) 0.12874(2) 0.44240(2) 0.02518(13) Uani 1 1 d . . . . .
C13 C 0.8077(2) 0.15230(13) 0.37522(15) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.8089(2) 0.18542(14) 0.40728(15) 0.0419(12) Uani 1 1 d . . . . .
H14 H 0.779744 0.210390 0.408355 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8586(2) 0.17838(13) 0.43883(16) 0.0394(11) Uani 1 1 d . . . . .
H15 H 0.871578 0.200037 0.461632 0.047 Uiso 1 1 calc R U . . .
C16 C 0.88954(19) 0.14091(13) 0.42626(15) 0.0344(10) Uani 1 1 d . . . . .
H16 H 0.925150 0.127115 0.439783 0.041 Uiso 1 1 calc R U . . .
C17 C 0.85821(19) 0.12464(13) 0.38726(13) 0.0308(9) Uani 1 1 d . . . . .
H17 H 0.871394 0.098131 0.372205 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7141(2) 0.08869(13) 0.44530(14) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.7031(2) 0.12701(14) 0.46960(15) 0.0352(10) Uani 1 1 d . . . . .
H19 H 0.669955 0.148586 0.464393 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7491(2) 0.13054(13) 0.50495(13) 0.0322(9) Uani 1 1 d . . . . .
H20 H 0.750317 0.154250 0.525395 0.039 Uiso 1 1 calc R U . . .
C21 C 0.78882(19) 0.09438(13) 0.50294(13) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.822967 0.086991 0.521377 0.034 Uiso 1 1 calc R U . . .
C22 C 0.76774(19) 0.06917(13) 0.46626(14) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.787182 0.039260 0.457634 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7620(2) 0.14812(16) 0.33600(15) 0.0430(11) Uani 1 1 d . . . . .
H23A H 0.755998 0.115655 0.328955 0.065 Uiso 1 1 calc R U . . .
H23B H 0.781063 0.164163 0.312064 0.065 Uiso 1 1 calc R U . . .
H23C H 0.720500 0.161960 0.342647 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6768(2) 0.07296(16) 0.40537(16) 0.0478(12) Uani 1 1 d . . . . .
H24A H 0.661743 0.100004 0.389958 0.072 Uiso 1 1 calc R U . . .
H24B H 0.640037 0.054203 0.413750 0.072 Uiso 1 1 calc R U . . .
H24C H 0.705072 0.054815 0.387346 0.072 Uiso 1 1 calc R U . . .
Fe3 Fe 0.71395(6) 0.12928(4) 0.74930(3) 0.0265(4) Uani 0.618(3) 1 d . . P A 1
C25 C 0.8114(4) 0.1316(4) 0.7260(3) 0.027(2) Uani 0.618(3) 1 d . . P A 1
C26 C 0.7695(4) 0.1229(3) 0.6901(2) 0.0329(17) Uani 0.618(3) 1 d . . P A 1
H26 H 0.772843 0.096938 0.672145 0.040 Uiso 0.618(3) 1 calc R U P A 1
C27 C 0.7246(4) 0.1571(3) 0.6857(3) 0.0349(19) Uani 0.618(3) 1 d . . P A 1
H27 H 0.692456 0.160793 0.664897 0.042 Uiso 0.618(3) 1 calc R U P A 1
C28 C 0.7395(4) 0.1857(2) 0.7209(2) 0.0359(17) Uani 0.618(3) 1 d . . P A 1
H28 H 0.718353 0.215957 0.726029 0.043 Uiso 0.618(3) 1 calc R U P A 1
C29 C 0.7934(3) 0.16946(19) 0.7453(2) 0.0266(15) Uani 0.618(3) 1 d . . P A 1
H29 H 0.811506 0.183004 0.769602 0.032 Uiso 0.618(3) 1 calc R U P A 1
C30 C 0.8673(4) 0.1042(2) 0.7409(2) 0.0402(18) Uani 0.618(3) 1 d . . P A 1
H30A H 0.870464 0.106501 0.771450 0.060 Uiso 0.618(3) 1 calc R U P A 1
H30B H 0.906482 0.116095 0.728049 0.060 Uiso 0.618(3) 1 calc R U P A 1
H30C H 0.861510 0.071963 0.732858 0.060 Uiso 0.618(3) 1 calc R U P A 1
C31 C 0.7380(4) 0.0400(3) 0.7908(4) 0.060(3) Uani 0.618(3) 1 d . . P A 1
H31A H 0.725332 0.018958 0.813251 0.090 Uiso 0.618(3) 1 calc R U P A 1
H31B H 0.780993 0.051798 0.796368 0.090 Uiso 0.618(3) 1 calc R U P A 1
H31C H 0.737778 0.023640 0.763913 0.090 Uiso 0.618(3) 1 calc R U P A 1
C32 C 0.6453(4) 0.0805(4) 0.7555(3) 0.035(2) Uani 0.618(3) 1 d . . P A 1
H32 H 0.636251 0.059607 0.733371 0.042 Uiso 0.618(3) 1 calc R U P A 1
C33 C 0.6170(5) 0.1193(3) 0.7635(3) 0.047(2) Uani 0.618(3) 1 d . . P A 1
H33 H 0.582653 0.132255 0.748007 0.057 Uiso 0.618(3) 1 calc R U P A 1
C34 C 0.6473(4) 0.1397(3) 0.8006(3) 0.050(2) Uani 0.618(3) 1 d . . P A 1
H34 H 0.635073 0.168394 0.812417 0.060 Uiso 0.618(3) 1 calc R U P A 1
C35 C 0.6945(5) 0.1131(3) 0.8161(3) 0.042(2) Uani 0.618(3) 1 d . . P A 1
H35 H 0.720777 0.118563 0.839945 0.050 Uiso 0.618(3) 1 calc R U P A 1
C36 C 0.6956(4) 0.0760(3) 0.7890(3) 0.0345(17) Uani 0.618(3) 1 d . . P A 1
Fe3A Fe 0.74115(10) 0.11018(7) 0.73459(8) 0.0400(7) Uani 0.382(3) 1 d . . P A 2
C25A C 0.8334(12) 0.1337(11) 0.7258(10) 0.067(4) Uani 0.382(3) 1 d . U P A 2
C26A C 0.8277(8) 0.1051(6) 0.6973(6) 0.070(3) Uani 0.382(3) 1 d . U P A 2
H26A H 0.853220 0.076203 0.699759 0.084 Uiso 0.382(3) 1 calc R U P A 2
C27A C 0.7793(8) 0.1066(6) 0.6660(6) 0.061(3) Uani 0.382(3) 1 d . U P A 2
H27A H 0.770850 0.085221 0.644126 0.074 Uiso 0.382(3) 1 calc R U P A 2
C28A C 0.7493(9) 0.1449(7) 0.6749(6) 0.052(3) Uani 0.382(3) 1 d . U P A 2
H28A H 0.714930 0.156650 0.658689 0.063 Uiso 0.382(3) 1 calc R U P A 2
C29A C 0.7741(9) 0.1676(6) 0.7122(6) 0.064(3) Uani 0.382(3) 1 d . U P A 2
H29A H 0.765180 0.199459 0.722145 0.076 Uiso 0.382(3) 1 calc R U P A 2
C30A C 0.8715(11) 0.1480(7) 0.7635(6) 0.094(6) Uani 0.382(3) 1 d . U P A 2
H30D H 0.842746 0.161042 0.784684 0.142 Uiso 0.382(3) 1 calc R U P A 2
H30E H 0.903067 0.171170 0.755249 0.142 Uiso 0.382(3) 1 calc R U P A 2
H30F H 0.893460 0.121236 0.775226 0.142 Uiso 0.382(3) 1 calc R U P A 2
C31A C 0.6741(9) 0.1580(5) 0.8201(6) 0.075(5) Uani 0.382(3) 1 d . U P A 2
H31D H 0.712292 0.162078 0.837478 0.112 Uiso 0.382(3) 1 calc R U P A 2
H31E H 0.636920 0.152801 0.838212 0.112 Uiso 0.382(3) 1 calc R U P A 2
H31F H 0.667116 0.185566 0.803129 0.112 Uiso 0.382(3) 1 calc R U P A 2
C34A C 0.6709(8) 0.0664(5) 0.7401(6) 0.058(4) Uani 0.382(3) 1 d . U P A 2
H34A H 0.658298 0.049443 0.716092 0.069 Uiso 0.382(3) 1 calc R U P A 2
C35A C 0.6464(8) 0.1047(6) 0.7539(6) 0.045(3) Uani 0.382(3) 1 d . U P A 2
H35A H 0.611677 0.120982 0.741743 0.054 Uiso 0.382(3) 1 calc R U P A 2
C36A C 0.6829(7) 0.1185(4) 0.7926(6) 0.042(3) Uani 0.382(3) 1 d . U P A 2
C32A C 0.7287(7) 0.0877(4) 0.8016(5) 0.036(3) Uani 0.382(3) 1 d . . P A 2
H32A H 0.758907 0.086960 0.823850 0.043 Uiso 0.382(3) 1 calc R U P A 2
C33A C 0.7182(7) 0.0562(4) 0.7674(5) 0.047(4) Uani 0.382(3) 1 d . . P A 2
H33A H 0.742985 0.026943 0.765025 0.056 Uiso 0.382(3) 1 calc R U P A 2
F51 F 0.48826(10) -0.19391(6) 0.82824(7) 0.0254(5) Uani 1 1 d . . . . .
F52 F 0.57369(12) -0.24818(7) 0.86146(7) 0.0359(6) Uani 1 1 d . . . . .
F53 F 0.68886(12) -0.25844(8) 0.81922(8) 0.0420(6) Uani 1 1 d . . . . .
F54 F 0.71546(10) -0.21392(7) 0.74156(8) 0.0330(5) Uani 1 1 d . . . . .
F55 F 0.63210(10) -0.16027(6) 0.70787(7) 0.0252(5) Uani 1 1 d . . . . .
F56 F 0.44393(11) -0.11932(7) 0.65444(7) 0.0346(6) Uani 1 1 d . . . . .
F57 F 0.48750(14) -0.06082(9) 0.59850(9) 0.0539(8) Uani 1 1 d . . . . .
F58 F 0.59054(14) -0.01271(8) 0.62185(10) 0.0604(9) Uani 1 1 d . . . . .
F59 F 0.64857(12) -0.02504(7) 0.70440(10) 0.0496(7) Uani 1 1 d . . . . .
F60 F 0.60854(11) -0.08562(7) 0.76021(8) 0.0330(5) Uani 1 1 d . . . . .
C97 C 0.55653(17) -0.17244(11) 0.76786(11) 0.0183(7) Uani 1 1 d . . . . .
C98 C 0.54454(18) -0.19755(11) 0.80579(11) 0.0210(8) Uani 1 1 d . . . . .
C99 C 0.58747(19) -0.22583(12) 0.82367(12) 0.0252(8) Uani 1 1 d . . . . .
C100 C 0.64558(19) -0.23135(12) 0.80193(13) 0.0273(9) Uani 1 1 d . . . . .
C101 C 0.65898(17) -0.20876(12) 0.76332(12) 0.0242(8) Uani 1 1 d . . . . .
C102 C 0.61442(17) -0.18051(11) 0.74677(12) 0.0205(8) Uani 1 1 d . . . . .
C103 C 0.52480(18) -0.10676(11) 0.71004(12) 0.0225(8) Uani 1 1 d . . . . .
C104 C 0.49650(19) -0.09797(12) 0.66888(13) 0.0286(9) Uani 1 1 d . . . . .
C105 C 0.5177(2) -0.06692(14) 0.63844(14) 0.0369(10) Uani 1 1 d . . . . .
C106 C 0.5696(2) -0.04303(13) 0.65070(16) 0.0411(12) Uani 1 1 d . . . . .
C107 C 0.5984(2) -0.04959(13) 0.69190(15) 0.0371(11) Uani 1 1 d . . . . .
C108 C 0.57706(19) -0.08061(12) 0.72056(14) 0.0285(9) Uani 1 1 d . . . . .
B4 B 0.500000 -0.13984(18) 0.750000 0.0186(12) Uani 1 2 d S T P . .
F1 F 0.64609(10) 0.41832(6) 0.44472(7) 0.0232(5) Uani 1 1 d . . . . .
F2 F 0.69788(10) 0.48520(7) 0.40460(7) 0.0306(5) Uani 1 1 d . . . . .
F3 F 0.64796(12) 0.51688(8) 0.32615(8) 0.0412(6) Uani 1 1 d . . . . .
F4 F 0.54406(11) 0.47872(8) 0.28743(7) 0.0351(6) Uani 1 1 d . . . . .
F5 F 0.48908(10) 0.41360(7) 0.32743(7) 0.0286(5) Uani 1 1 d . . . . .
F6 F 0.54547(11) 0.33384(7) 0.33057(7) 0.0299(5) Uani 1 1 d . . . . .
F7 F 0.46359(13) 0.28206(7) 0.28919(8) 0.0384(6) Uani 1 1 d . . . . .
F8 F 0.34820(12) 0.26475(7) 0.32819(8) 0.0371(6) Uani 1 1 d . . . . .
F9 F 0.31590(11) 0.30233(7) 0.40881(8) 0.0344(6) Uani 1 1 d . . . . .
F10 F 0.39652(10) 0.35268(7) 0.45145(7) 0.0273(5) Uani 1 1 d . . . . .
F12 F 0.73897(11) 0.28913(8) 0.40386(9) 0.0422(6) Uani 1 1 d . . . . .
F13 F 0.70026(13) 0.23487(7) 0.47064(10) 0.0501(8) Uani 1 1 d . . . . .
F14 F 0.58399(12) 0.24654(7) 0.51136(9) 0.0427(7) Uani 1 1 d . . . . .
F15 F 0.50869(10) 0.30942(7) 0.48555(7) 0.0294(5) Uani 1 1 d . . . . .
F16 F 0.58562(9) 0.37397(6) 0.51851(7) 0.0226(4) Uani 1 1 d . . . . .
F17 F 0.54633(10) 0.42265(7) 0.58473(7) 0.0276(5) Uani 1 1 d . . . . .
F18 F 0.45065(11) 0.47977(7) 0.57092(8) 0.0347(6) Uani 1 1 d . . . . .
F19 F 0.39361(11) 0.48422(7) 0.48732(8) 0.0326(5) Uani 1 1 d . . . . .
F20 F 0.43031(10) 0.43360(7) 0.41934(7) 0.0270(5) Uani 1 1 d . . . . .
F61 F 0.66622(10) 0.35256(7) 0.37822(7) 0.0302(5) Uani 1 1 d . . . . .
C37 C 0.56551(17) 0.41123(11) 0.38774(11) 0.0191(7) Uani 1 1 d . . . . .
C38 C 0.61897(17) 0.43197(11) 0.40519(11) 0.0185(7) Uani 1 1 d . . . . .
C39 C 0.64693(17) 0.46626(12) 0.38521(12) 0.0233(8) Uani 1 1 d . . . . .
C40 C 0.62146(18) 0.48241(12) 0.34554(13) 0.0268(9) Uani 1 1 d . . . . .
C41 C 0.56885(19) 0.46348(13) 0.32638(12) 0.0262(8) Uani 1 1 d . . . . .
C42 C 0.54204(17) 0.42908(11) 0.34788(12) 0.0214(8) Uani 1 1 d . . . . .
C43 C 0.47542(17) 0.34715(11) 0.39279(12) 0.0212(8) Uani 1 1 d . . . . .
C44 C 0.48842(18) 0.32736(12) 0.35122(12) 0.0242(8) Uani 1 1 d . . . . .
C45 C 0.4477(2) 0.30021(12) 0.32907(12) 0.0271(9) Uani 1 1 d . . . . .
C46 C 0.3888(2) 0.29200(12) 0.34878(13) 0.0288(9) Uani 1 1 d . . . . .
C47 C 0.37276(18) 0.31074(12) 0.38928(13) 0.0258(8) Uani 1 1 d . . . . .
C48 C 0.41595(18) 0.33708(12) 0.41042(12) 0.0238(8) Uani 1 1 d . . . . .
C49 C 0.58397(18) 0.33548(11) 0.43193(12) 0.0222(8) Uani 1 1 d . . . . .
C50 C 0.64252(18) 0.32780(12) 0.41187(12) 0.0241(8) Uani 1 1 d . . . . .
C51 C 0.68199(19) 0.29452(12) 0.42438(14) 0.0298(9) Uani 1 1 d . . . . .
C52 C 0.6625(2) 0.26726(12) 0.45784(14) 0.0340(10) Uani 1 1 d . . . . .
C53 C 0.6040(2) 0.27300(12) 0.47823(13) 0.0305(9) Uani 1 1 d . . . . .
C54 C 0.56619(18) 0.30587(11) 0.46435(12) 0.0244(8) Uani 1 1 d . . . . .
C55 C 0.50956(17) 0.40015(11) 0.46467(12) 0.0203(8) Uani 1 1 d . . . . .
C56 C 0.53684(16) 0.40005(11) 0.50777(12) 0.0189(7) Uani 1 1 d . . . . .
C57 C 0.51833(17) 0.42605(11) 0.54352(12) 0.0213(8) Uani 1 1 d . . . . .
C58 C 0.47003(18) 0.45467(11) 0.53664(12) 0.0241(8) Uani 1 1 d . . . . .
C59 C 0.44164(17) 0.45655(11) 0.49455(13) 0.0244(8) Uani 1 1 d . . . . .
C60 C 0.46086(17) 0.43004(11) 0.45989(12) 0.0216(8) Uani 1 1 d . . . . .
B1 B 0.5330(2) 0.37361(13) 0.41882(13) 0.0199(8) Uani 1 1 d . . . . .
F41 F 0.63703(10) 0.39895(6) 0.78219(7) 0.0239(5) Uani 1 1 d . . . . .
F42 F 0.71368(10) 0.45600(7) 0.74670(7) 0.0298(5) Uani 1 1 d . . . . .
F43 F 0.67389(11) 0.50592(7) 0.67628(8) 0.0338(6) Uani 1 1 d . . . . .
F44 F 0.55503(11) 0.49479(7) 0.64049(7) 0.0298(5) Uani 1 1 d . . . . .
F45 F 0.47817(10) 0.43462(6) 0.67311(7) 0.0235(5) Uani 1 1 d . . . . .
F46 F 0.54997(10) 0.35723(6) 0.65384(7) 0.0256(5) Uani 1 1 d . . . . .
F47 F 0.50963(12) 0.29388(7) 0.60331(7) 0.0357(6) Uani 1 1 d . . . . .
F48 F 0.41019(13) 0.24497(7) 0.63167(9) 0.0449(7) Uani 1 1 d . . . . .
F49 F 0.35035(12) 0.26267(7) 0.71243(8) 0.0396(6) Uani 1 1 d . . . . .
F50 F 0.38998(10) 0.32647(7) 0.76410(7) 0.0264(5) Uani 1 1 d . . . . .
C85 C 0.55361(17) 0.41256(11) 0.72853(11) 0.0179(7) Uani 1 1 d . . . . .
C86 C 0.61398(17) 0.42068(11) 0.74587(11) 0.0190(7) Uani 1 1 d . . . . .
C87 C 0.65467(17) 0.45072(12) 0.72869(12) 0.0226(8) Uani 1 1 d . . . . .
C88 C 0.63495(18) 0.47588(11) 0.69310(12) 0.0243(8) Uani 1 1 d . . . . .
C89 C 0.57508(18) 0.46995(11) 0.67481(12) 0.0231(8) Uani 1 1 d . . . . .
C90 C 0.53652(17) 0.43882(11) 0.69261(11) 0.0193(7) Uani 1 1 d . . . . .
C91 C 0.47153(17) 0.34617(11) 0.71199(11) 0.0190(7) Uani 1 1 d . . . . .
C92 C 0.49957(18) 0.33541(11) 0.67041(12) 0.0216(8) Uani 1 1 d . . . . .
C93 C 0.48027(19) 0.30201(12) 0.64305(12) 0.0258(8) Uani 1 1 d . . . . .
C94 C 0.4304(2) 0.27751(12) 0.65746(13) 0.0312(9) Uani 1 1 d . . . . .
C95 C 0.40002(19) 0.28651(12) 0.69816(13) 0.0268(9) Uani 1 1 d . . . . .
C96 C 0.42100(18) 0.31985(12) 0.72404(12) 0.0234(8) Uani 1 1 d . . . . .
B3 B 0.500000 0.37992(17) 0.750000 0.0164(11) Uani 1 2 d S T P . .
F21 F 0.55781(11) 0.14446(8) 0.47680(7) 0.0326(5) Uani 1 1 d . . . . .
F22 F 0.50206(13) 0.20328(9) 0.42691(8) 0.0484(7) Uani 1 1 d . . . . .
F23 F 0.39789(14) 0.24579(8) 0.45901(10) 0.0550(8) Uani 1 1 d . . . . .
F24 F 0.34857(12) 0.22532(7) 0.54225(9) 0.0469(7) Uani 1 1 d . . . . .
F25 F 0.40689(11) 0.16879(7) 0.59472(8) 0.0324(5) Uani 1 1 d . . . . .
F26 F 0.63368(10) 0.17284(6) 0.54763(7) 0.0244(5) Uani 1 1 d . . . . .
F27 F 0.68573(11) 0.23968(7) 0.58785(8) 0.0363(6) Uani 1 1 d . . . . .
F28 F 0.64352(12) 0.26566(8) 0.67138(9) 0.0469(7) Uani 1 1 d . . . . .
F29 F 0.54696(12) 0.22303(8) 0.71352(8) 0.0406(6) Uani 1 1 d . . . . .
F30 F 0.49228(11) 0.15785(7) 0.67351(7) 0.0309(5) Uani 1 1 d . . . . .
F31 F 0.55979(11) 0.08292(7) 0.66193(7) 0.0325(5) Uani 1 1 d . . . . .
F32 F 0.49690(15) 0.02308(8) 0.70562(8) 0.0503(7) Uani 1 1 d . . . . .
F33 F 0.38228(16) -0.00484(9) 0.67415(9) 0.0611(9) Uani 1 1 d . . . . .
F34 F 0.32999(13) 0.03212(8) 0.59827(9) 0.0484(7) Uani 1 1 d . . . . .
F35 F 0.39083(10) 0.09181(7) 0.55390(7) 0.0281(5) Uani 1 1 d . . . . .
F36 F 0.66221(10) 0.10187(7) 0.60552(7) 0.0299(5) Uani 1 1 d . . . . .
F37 F 0.72555(11) 0.03571(7) 0.57676(8) 0.0355(6) Uani 1 1 d . . . . .
F38 F 0.67867(12) -0.01395(7) 0.50811(8) 0.0400(6) Uani 1 1 d . . . . .
F39 F 0.56368(11) 0.00500(7) 0.46947(7) 0.0321(5) Uani 1 1 d . . . . .
F40 F 0.49560(10) 0.06972(7) 0.50049(7) 0.0261(5) Uani 1 1 d . . . . .
C61 C 0.48616(18) 0.15353(11) 0.53921(12) 0.0233(8) Uani 1 1 d . . . . .
C62 C 0.50642(18) 0.16365(12) 0.49549(13) 0.0264(8) Uani 1 1 d . . . . .
C63 C 0.4776(2) 0.19451(13) 0.46820(13) 0.0326(10) Uani 1 1 d . . . . .
C64 C 0.4255(2) 0.21559(13) 0.48517(16) 0.0389(12) Uani 1 1 d . . . . .
C65 C 0.4017(2) 0.20590(13) 0.52667(15) 0.0340(10) Uani 1 1 d . . . . .
C66 C 0.43185(18) 0.17591(11) 0.55358(14) 0.0278(9) Uani 1 1 d . . . . .
C67 C 0.56036(17) 0.16130(11) 0.60796(11) 0.0199(8) Uani 1 1 d . . . . .
C68 C 0.60998(18) 0.18438(11) 0.58869(12) 0.0218(8) Uani 1 1 d . . . . .
C69 C 0.63786(18) 0.21878(12) 0.60898(13) 0.0271(9) Uani 1 1 d . . . . .
C70 C 0.6166(2) 0.23191(13) 0.65104(14) 0.0326(10) Uani 1 1 d . . . . .
C71 C 0.56822(19) 0.21068(13) 0.67222(13) 0.0290(9) Uani 1 1 d . . . . .
C72 C 0.54077(18) 0.17636(12) 0.65031(12) 0.0233(8) Uani 1 1 d . . . . .
C73 C 0.47875(18) 0.09211(11) 0.60597(12) 0.0213(8) Uani 1 1 d . . . . .
C74 C 0.5018(2) 0.07209(12) 0.64512(12) 0.0269(9) Uani 1 1 d . . . . .
C75 C 0.4707(2) 0.04069(13) 0.66805(13) 0.0357(10) Uani 1 1 d . . . . .
C76 C 0.4130(2) 0.02663(13) 0.65250(14) 0.0398(11) Uani 1 1 d . . . . .
C77 C 0.3867(2) 0.04522(13) 0.61412(14) 0.0341(10) Uani 1 1 d . . . . .
C78 C 0.41971(18) 0.07662(11) 0.59195(12) 0.0240(8) Uani 1 1 d . . . . .
C79 C 0.57484(17) 0.08977(11) 0.55435(12) 0.0206(8) Uani 1 1 d . . . . .
C80 C 0.63439(18) 0.07912(11) 0.57164(12) 0.0232(8) Uani 1 1 d . . . . .
C81 C 0.66881(18) 0.04467(12) 0.55704(13) 0.0265(9) Uani 1 1 d . . . . .
C82 C 0.64515(19) 0.01979(11) 0.52270(13) 0.0273(9) Uani 1 1 d . . . . .
C83 C 0.58702(19) 0.02913(11) 0.50341(12) 0.0247(8) Uani 1 1 d . . . . .
C84 C 0.55343(18) 0.06319(11) 0.51956(12) 0.0222(8) Uani 1 1 d . . . . .
B2 B 0.5248(2) 0.12439(13) 0.57696(13) 0.0192(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
Fe1 C9 1.937(4) . ?
Fe1 C2 2.000(3) . ?
Fe1 C1 2.028(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C10 2.053(4) . ?
Fe1 C5 2.078(4) . ?
Fe1 C7 2.170(4) . ?
Fe1 C4 2.176(4) . ?
Fe1 C3 2.214(4) . ?
Fe1 C6 2.295(4) . ?
C1 C5 1.339(5) . ?
C1 C2 1.464(5) . ?
C1 C11 1.537(5) . ?
C2 C3 1.421(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.508(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.377(5) . ?
C6 C7 1.430(5) . ?
C6 C12 1.587(5) . ?
C7 C8 1.473(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.346(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(6) . ?
C9 H9 1.0000 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Fe2 C15 1.965(4) . ?
Fe2 C22 1.980(4) . ?
Fe2 C14 2.015(4) . ?
Fe2 C18 2.063(4) . ?
Fe2 C16 2.069(4) . ?
Fe2 C19 2.116(4) . ?
Fe2 C21 2.178(4) . ?
Fe2 C17 2.200(4) . ?
Fe2 C20 2.216(4) . ?
Fe2 C13 2.264(5) . ?
C13 C17 1.384(6) . ?
C13 C14 1.406(6) . ?
C13 C23 1.579(6) . ?
C14 C15 1.462(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.330(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.484(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.378(6) . ?
C18 C22 1.424(6) . ?
C18 C24 1.563(6) . ?
C19 C20 1.487(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.342(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.450(6) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Fe3 C28 1.951(7) . ?
Fe3 C32 2.030(9) . ?
Fe3 C29 2.036(6) . ?
Fe3 C36 2.039(7) . ?
Fe3 C33 2.099(9) . ?
Fe3 C34 2.172(8) . ?
Fe3 C25 2.173(8) . ?
Fe3 C27 2.196(8) . ?
Fe3 C35 2.220(9) . ?
Fe3 C26 2.225(8) . ?
C25 C29 1.318(13) . ?
C25 C26 1.464(13) . ?
C25 C30 1.493(12) . ?
C26 C27 1.378(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.432(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.448(10) . ?
C28 H28 1.0000 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.374(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.303(13) . ?
C32 C36 1.506(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.469(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.350(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(13) . ?
C35 H35 0.9500 . ?
Fe3A C29A 1.944(13) . ?
Fe3A C33A 1.948(12) . ?
Fe3A C34A 1.952(16) . ?
Fe3A C25A 2.07(2) . ?
Fe3A C35A 2.083(18) . ?
Fe3A C28A 2.16(2) . ?
Fe3A C26A 2.172(17) . ?
Fe3A C36A 2.230(18) . ?
Fe3A C32A 2.250(13) . ?
Fe3A C27A 2.33(2) . ?
C25A C26A 1.24(3) . ?
C25A C30A 1.50(3) . ?
C25A C29A 1.64(3) . ?
C26A C27A 1.42(2) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.31(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.45(3) . ?
C28A H28A 0.9500 . ?
C29A H29A 1.0000 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C36A 1.46(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C34A C35A 1.30(2) . ?
C34A C33A 1.35(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.51(2) . ?
C35A H35A 0.9500 . ?
C36A C32A 1.34(2) . ?
C32A C33A 1.44(2) . ?
C32A H32A 0.9500 . ?
C33A H33A 1.0000 . ?
F51 C98 1.382(4) . ?
F52 C99 1.399(4) . ?
F53 C100 1.322(4) . ?
F54 C101 1.379(4) . ?
F55 C102 1.422(4) . ?
F56 C104 1.345(5) . ?
F57 C105 1.433(5) . ?
F58 C106 1.348(5) . ?
F59 C107 1.330(5) . ?
F60 C108 1.433(5) . ?
C97 C102 1.405(5) . ?
C97 C98 1.435(5) . ?
C97 B4 1.620(4) . ?
C98 C99 1.346(5) . ?
C99 C100 1.409(6) . ?
C100 C101 1.424(6) . ?
C101 C102 1.351(5) . ?
C103 C108 1.374(5) . ?
C103 C104 1.463(6) . ?
C103 B4 1.679(5) . ?
C104 C105 1.399(6) . ?
C105 C106 1.348(7) . ?
C106 C107 1.458(7) . ?
C107 C108 1.361(6) . ?
F1 C38 1.438(4) . ?
F2 C39 1.350(4) . ?
F3 C40 1.303(4) . ?
F4 C41 1.417(4) . ?
F5 C42 1.363(4) . ?
F6 C44 1.376(4) . ?
F7 C45 1.416(5) . ?
F8 C46 1.335(4) . ?
F9 C47 1.365(4) . ?
F10 C48 1.443(4) . ?
F12 C51 1.369(5) . ?
F13 C52 1.296(4) . ?
F14 C53 1.373(5) . ?
F15 C54 1.384(5) . ?
F16 C56 1.318(4) . ?
F17 C57 1.442(4) . ?
F18 C58 1.376(4) . ?
F19 C59 1.309(4) . ?
F20 C60 1.446(4) . ?
F61 C50 1.385(4) . ?
C37 C38 1.388(5) . ?
C37 C42 1.458(5) . ?
C37 B1 1.627(5) . ?
C38 C39 1.321(5) . ?
C39 C40 1.451(6) . ?
C40 C41 1.375(6) . ?
C41 C42 1.337(5) . ?
C43 C48 1.397(5) . ?
C43 C44 1.471(5) . ?
C43 B1 1.653(5) . ?
C44 C45 1.360(5) . ?
C45 C46 1.404(6) . ?
C46 C47 1.442(6) . ?
C47 C48 1.363(5) . ?
C49 C54 1.397(5) . ?
C49 C50 1.400(5) . ?
C49 B1 1.596(5) . ?
C50 C51 1.334(5) . ?
C51 C52 1.391(6) . ?
C52 C53 1.397(6) . ?
C53 C54 1.318(5) . ?
C55 C60 1.349(5) . ?
C55 C56 1.488(5) . ?
C55 B1 1.725(6) . ?
C56 C57 1.422(5) . ?
C57 C58 1.328(5) . ?
C58 C59 1.469(6) . ?
C59 C60 1.407(5) . ?
F41 C86 1.405(4) . ?
F42 C87 1.370(4) . ?
F43 C88 1.310(4) . ?
F44 C89 1.377(4) . ?
F45 C90 1.376(4) . ?
F46 C92 1.340(4) . ?
F47 C93 1.428(5) . ?
F48 C94 1.324(4) . ?
F49 C95 1.330(4) . ?
F50 C96 1.445(4) . ?
C85 C86 1.399(5) . ?
C85 C90 1.423(5) . ?
C85 B3 1.622(4) . ?
C86 C87 1.338(5) . ?
C87 C88 1.413(5) . ?
C88 C89 1.393(5) . ?
C89 C90 1.340(5) . ?
C91 C96 1.361(5) . ?
C91 C92 1.483(5) . ?
C91 B3 1.670(4) . ?
C92 C93 1.368(5) . ?
C93 C94 1.345(6) . ?
C94 C95 1.468(6) . ?
C95 C96 1.348(5) . ?
F21 C62 1.351(5) . ?
F22 C63 1.436(5) . ?
F23 C64 1.343(5) . ?
F24 C65 1.342(5) . ?
F25 C66 1.427(5) . ?
F26 C68 1.440(4) . ?
F27 C69 1.352(4) . ?
F28 C70 1.306(4) . ?
F29 C71 1.436(5) . ?
F30 C72 1.366(4) . ?
F31 C74 1.364(5) . ?
F32 C75 1.414(5) . ?
F33 C76 1.315(5) . ?
F34 C77 1.345(5) . ?
F35 C78 1.426(4) . ?
F36 C80 1.395(4) . ?
F37 C81 1.369(4) . ?
F38 C82 1.294(4) . ?
F39 C83 1.380(4) . ?
F40 C84 1.367(4) . ?
C61 C66 1.388(5) . ?
C61 C62 1.486(6) . ?
C61 B2 1.680(5) . ?
C62 C63 1.389(5) . ?
C63 C64 1.363(6) . ?
C64 C65 1.442(7) . ?
C65 C66 1.378(6) . ?
C67 C68 1.381(5) . ?
C67 C72 1.478(5) . ?
C67 B2 1.639(5) . ?
C68 C69 1.327(5) . ?
C69 C70 1.464(6) . ?
C70 C71 1.365(6) . ?
C71 C72 1.348(5) . ?
C73 C78 1.389(5) . ?
C73 C74 1.460(5) . ?
C73 B2 1.634(5) . ?
C74 C75 1.339(6) . ?
C75 C76 1.369(7) . ?
C76 C77 1.446(7) . ?
C77 C78 1.346(5) . ?
C79 C80 1.397(5) . ?
C79 C84 1.425(5) . ?
C79 B2 1.622(5) . ?
C80 C81 1.320(5) . ?
C81 C82 1.403(6) . ?
C82 C83 1.390(6) . ?
C83 C84 1.320(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
C9 Fe1 C2 147.97(18) . . ?
C9 Fe1 C1 167.27(17) . . ?
C2 Fe1 C1 42.61(15) . . ?
C9 Fe1 C8 39.36(17) . . ?
C2 Fe1 C8 118.77(16) . . ?
C1 Fe1 C8 152.31(15) . . ?
C9 Fe1 C10 44.01(17) . . ?
C2 Fe1 C10 167.46(16) . . ?
C1 Fe1 C10 126.38(16) . . ?
C8 Fe1 C10 68.35(16) . . ?
C9 Fe1 C5 131.32(17) . . ?
C2 Fe1 C5 65.47(15) . . ?
C1 Fe1 C5 38.04(14) . . ?
C8 Fe1 C5 168.45(15) . . ?
C10 Fe1 C5 109.73(16) . . ?
C9 Fe1 C7 65.14(16) . . ?
C2 Fe1 C7 116.16(15) . . ?
C1 Fe1 C7 120.42(14) . . ?
C8 Fe1 C7 40.76(15) . . ?
C10 Fe1 C7 61.46(15) . . ?
C5 Fe1 C7 149.23(15) . . ?
C9 Fe1 C4 110.05(16) . . ?
C2 Fe1 C4 62.10(15) . . ?
C1 Fe1 C4 66.52(14) . . ?
C8 Fe1 C4 129.17(15) . . ?
C10 Fe1 C4 122.80(15) . . ?
C5 Fe1 C4 41.45(15) . . ?
C7 Fe1 C4 168.98(15) . . ?
C9 Fe1 C3 115.29(16) . . ?
C2 Fe1 C3 39.00(15) . . ?
C1 Fe1 C3 69.80(14) . . ?
C8 Fe1 C3 108.63(15) . . ?
C10 Fe1 C3 151.76(15) . . ?
C5 Fe1 C3 67.30(15) . . ?
C7 Fe1 C3 135.16(15) . . ?
C4 Fe1 C3 36.30(14) . . ?
C9 Fe1 C6 68.33(16) . . ?
C2 Fe1 C6 133.95(14) . . ?
C1 Fe1 C6 108.58(14) . . ?
C8 Fe1 C6 68.30(15) . . ?
C10 Fe1 C6 36.39(14) . . ?
C5 Fe1 C6 117.43(15) . . ?
C7 Fe1 C6 37.21(13) . . ?
C4 Fe1 C6 152.18(14) . . ?
C3 Fe1 C6 170.73(14) . . ?
C5 C1 C2 103.8(3) . . ?
C5 C1 C11 125.6(3) . . ?
C2 C1 C11 130.6(3) . . ?
C5 C1 Fe1 73.0(2) . . ?
C2 C1 Fe1 67.71(19) . . ?
C11 C1 Fe1 123.3(3) . . ?
C3 C2 C1 114.9(3) . . ?
C3 C2 Fe1 78.6(2) . . ?
C1 C2 Fe1 69.69(19) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
Fe1 C2 H2 120.4 . . ?
C4 C3 C2 101.4(3) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 62.3(2) . . ?
C4 C3 H3 129.3 . . ?
C2 C3 H3 129.3 . . ?
Fe1 C3 H3 129.2 . . ?
C3 C4 C5 111.7(3) . . ?
C3 C4 Fe1 73.4(2) . . ?
C5 C4 Fe1 65.8(2) . . ?
C3 C4 H4 124.2 . . ?
C5 C4 H4 124.2 . . ?
Fe1 C4 H4 128.3 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Fe1 69.0(2) . . ?
C4 C5 Fe1 72.8(2) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 124.0 . . ?
C10 C6 C7 100.6(3) . . ?
C10 C6 C12 128.1(3) . . ?
C7 C6 C12 131.2(3) . . ?
C10 C6 Fe1 62.2(2) . . ?
C7 C6 Fe1 66.6(2) . . ?
C12 C6 Fe1 131.3(2) . . ?
C6 C7 C8 114.9(3) . . ?
C6 C7 Fe1 76.2(2) . . ?
C8 C7 Fe1 65.2(2) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 H7 122.6 . . ?
Fe1 C7 H7 127.8 . . ?
C9 C8 C7 103.8(4) . . ?
C9 C8 Fe1 65.9(2) . . ?
C7 C8 Fe1 74.1(2) . . ?
C9 C8 H8 128.1 . . ?
C7 C8 H8 128.1 . . ?
Fe1 C8 H8 123.6 . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 74.8(2) . . ?
C10 C9 Fe1 72.1(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C6 C10 C9 112.7(4) . . ?
C6 C10 Fe1 81.4(2) . . ?
C9 C10 Fe1 63.9(2) . . ?
C6 C10 H10 123.7 . . ?
C9 C10 H10 123.7 . . ?
Fe1 C10 H10 122.1 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 Fe2 C22 149.71(19) . . ?
C15 Fe2 C14 43.1(2) . . ?
C22 Fe2 C14 166.5(2) . . ?
C15 Fe2 C18 166.99(18) . . ?
C22 Fe2 C18 41.19(17) . . ?
C14 Fe2 C18 127.20(19) . . ?
C15 Fe2 C16 38.40(17) . . ?
C22 Fe2 C16 121.55(16) . . ?
C14 Fe2 C16 65.58(18) . . ?
C18 Fe2 C16 153.27(17) . . ?
C15 Fe2 C19 131.04(18) . . ?
C22 Fe2 C19 63.65(16) . . ?
C14 Fe2 C19 112.10(17) . . ?
C18 Fe2 C19 38.48(16) . . ?
C16 Fe2 C19 167.24(18) . . ?
C15 Fe2 C21 115.56(18) . . ?
C22 Fe2 C21 40.45(16) . . ?
C14 Fe2 C21 151.36(18) . . ?
C18 Fe2 C21 69.47(16) . . ?
C16 Fe2 C21 111.01(16) . . ?
C19 Fe2 C21 64.48(16) . . ?
C15 Fe2 C17 65.78(18) . . ?
C22 Fe2 C17 115.70(16) . . ?
C14 Fe2 C17 61.03(16) . . ?
C18 Fe2 C17 119.86(17) . . ?
C16 Fe2 C17 40.53(17) . . ?
C19 Fe2 C17 150.69(18) . . ?
C21 Fe2 C17 136.10(15) . . ?
C15 Fe2 C20 109.20(18) . . ?
C22 Fe2 C20 63.14(16) . . ?
C14 Fe2 C20 122.85(17) . . ?
C18 Fe2 C20 67.31(17) . . ?
C16 Fe2 C20 129.43(18) . . ?
C19 Fe2 C20 40.05(17) . . ?
C21 Fe2 C20 35.56(15) . . ?
C17 Fe2 C20 168.88(16) . . ?
C15 Fe2 C13 69.20(18) . . ?
C22 Fe2 C13 131.47(17) . . ?
C14 Fe2 C13 37.78(17) . . ?
C18 Fe2 C13 107.93(17) . . ?
C16 Fe2 C13 66.66(17) . . ?
C19 Fe2 C13 119.94(17) . . ?
C21 Fe2 C13 169.94(14) . . ?
C17 Fe2 C13 36.09(14) . . ?
C20 Fe2 C13 153.37(15) . . ?
C17 C13 C14 100.6(4) . . ?
C17 C13 C23 129.6(4) . . ?
C14 C13 C23 129.8(4) . . ?
C17 C13 Fe2 69.4(2) . . ?
C14 C13 Fe2 61.4(2) . . ?
C23 C13 Fe2 131.1(3) . . ?
C13 C14 C15 114.7(4) . . ?
C13 C14 Fe2 80.8(3) . . ?
C15 C14 Fe2 66.6(2) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
Fe2 C14 H14 121.1 . . ?
C16 C15 C14 104.7(4) . . ?
C16 C15 Fe2 75.0(2) . . ?
C14 C15 Fe2 70.3(2) . . ?
C16 C15 H15 127.2 . . ?
C14 C15 H15 127.2 . . ?
Fe2 C15 H15 127.2 . . ?
C15 C16 C17 107.4(4) . . ?
C15 C16 Fe2 66.6(2) . . ?
C17 C16 Fe2 74.5(2) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
Fe2 C16 H16 124.2 . . ?
C13 C17 C16 112.6(4) . . ?
C13 C17 Fe2 74.5(3) . . ?
C16 C17 Fe2 65.0(2) . . ?
C13 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
Fe2 C17 H17 128.5 . . ?
C19 C18 C22 101.1(4) . . ?
C19 C18 C24 127.7(4) . . ?
C22 C18 C24 131.3(4) . . ?
C19 C18 Fe2 72.9(2) . . ?
C22 C18 Fe2 66.3(2) . . ?
C24 C18 Fe2 122.8(3) . . ?
C18 C19 C20 111.9(4) . . ?
C18 C19 Fe2 68.6(2) . . ?
C20 C19 Fe2 73.6(2) . . ?
C18 C19 H19 124.0 . . ?
C20 C19 H19 124.0 . . ?
Fe2 C19 H19 125.3 . . ?
C21 C20 C19 108.1(4) . . ?
C21 C20 Fe2 70.7(2) . . ?
C19 C20 Fe2 66.4(2) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe2 C20 H20 128.6 . . ?
C20 C21 C22 104.3(4) . . ?
C20 C21 Fe2 73.8(2) . . ?
C22 C21 Fe2 62.4(2) . . ?
C20 C21 H21 127.8 . . ?
C22 C21 H21 127.8 . . ?
Fe2 C21 H21 127.3 . . ?
C18 C22 C21 114.6(4) . . ?
C18 C22 Fe2 72.5(2) . . ?
C21 C22 Fe2 77.1(2) . . ?
C18 C22 H22 122.6 . . ?
C21 C22 H22 122.6 . . ?
Fe2 C22 H22 122.6 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 Fe3 C32 146.0(3) . . ?
C28 Fe3 C29 42.5(3) . . ?
C32 Fe3 C29 170.3(3) . . ?
C28 Fe3 C36 168.7(4) . . ?
C32 Fe3 C36 43.4(4) . . ?
C29 Fe3 C36 129.1(3) . . ?
C28 Fe3 C33 118.8(4) . . ?
C32 Fe3 C33 36.7(4) . . ?
C29 Fe3 C33 151.8(3) . . ?
C36 Fe3 C33 65.1(4) . . ?
C28 Fe3 C34 114.1(3) . . ?
C32 Fe3 C34 64.6(4) . . ?
C29 Fe3 C34 119.4(3) . . ?
C36 Fe3 C34 61.2(4) . . ?
C33 Fe3 C34 40.2(4) . . ?
C28 Fe3 C25 63.7(4) . . ?
C32 Fe3 C25 136.0(5) . . ?
C29 Fe3 C25 36.3(4) . . ?
C36 Fe3 C25 114.4(4) . . ?
C33 Fe3 C25 170.4(4) . . ?
C34 Fe3 C25 148.9(4) . . ?
C28 Fe3 C27 39.8(3) . . ?
C32 Fe3 C27 114.8(3) . . ?
C29 Fe3 C27 69.3(3) . . ?
C36 Fe3 C27 150.9(4) . . ?
C33 Fe3 C27 110.4(4) . . ?
C34 Fe3 C27 135.2(3) . . ?
C25 Fe3 C27 65.0(4) . . ?
C28 Fe3 C35 132.4(3) . . ?
C32 Fe3 C35 68.2(4) . . ?
C29 Fe3 C35 109.4(3) . . ?
C36 Fe3 C35 37.6(4) . . ?
C33 Fe3 C35 65.6(4) . . ?
C34 Fe3 C35 35.8(4) . . ?
C25 Fe3 C35 120.5(4) . . ?
C27 Fe3 C35 169.6(3) . . ?
C28 Fe3 C26 62.2(3) . . ?
C32 Fe3 C26 113.2(4) . . ?
C29 Fe3 C26 64.4(3) . . ?
C36 Fe3 C26 124.2(3) . . ?
C33 Fe3 C26 132.6(3) . . ?
C34 Fe3 C26 170.7(4) . . ?
C25 Fe3 C26 38.9(4) . . ?
C27 Fe3 C26 36.3(3) . . ?
C35 Fe3 C26 153.2(4) . . ?
C29 C25 C26 109.8(7) . . ?
C29 C25 C30 121.6(9) . . ?
C26 C25 C30 128.7(9) . . ?
C29 C25 Fe3 66.2(4) . . ?
C26 C25 Fe3 72.5(5) . . ?
C30 C25 Fe3 127.5(7) . . ?
C27 C26 C25 111.3(7) . . ?
C27 C26 Fe3 70.7(5) . . ?
C25 C26 Fe3 68.6(5) . . ?
C27 C26 H26 124.4 . . ?
C25 C26 H26 124.4 . . ?
Fe3 C26 H26 128.0 . . ?
C26 C27 C28 101.1(7) . . ?
C26 C27 Fe3 73.0(5) . . ?
C28 C27 Fe3 60.8(4) . . ?
C26 C27 H27 129.5 . . ?
C28 C27 H27 129.5 . . ?
Fe3 C27 H27 127.8 . . ?
C27 C28 C29 113.6(6) . . ?
C27 C28 Fe3 79.3(4) . . ?
C29 C28 Fe3 71.9(4) . . ?
C27 C28 H28 123.0 . . ?
C29 C28 H28 123.0 . . ?
Fe3 C28 H28 123.0 . . ?
C25 C29 C28 104.2(7) . . ?
C25 C29 Fe3 77.5(5) . . ?
C28 C29 Fe3 65.6(4) . . ?
C25 C29 H29 127.9 . . ?
C28 C29 H29 127.9 . . ?
Fe3 C29 H29 120.9 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 H31A 109.5 . . ?
C36 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C36 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 104.7(10) . . ?
C33 C32 Fe3 74.5(6) . . ?
C36 C32 Fe3 68.6(4) . . ?
C33 C32 H32 127.7 . . ?
C36 C32 H32 127.7 . . ?
Fe3 C32 H32 121.2 . . ?
C32 C33 C34 108.3(9) . . ?
C32 C33 Fe3 68.8(6) . . ?
C34 C33 Fe3 72.6(5) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe3 C33 H33 124.4 . . ?
C35 C34 C33 112.3(9) . . ?
C35 C34 Fe3 74.0(5) . . ?
C33 C34 Fe3 67.2(5) . . ?
C35 C34 H34 123.9 . . ?
C33 C34 H34 123.9 . . ?
Fe3 C34 H34 126.4 . . ?
C34 C35 C36 103.4(10) . . ?
C34 C35 Fe3 70.2(6) . . ?
C36 C35 Fe3 64.1(5) . . ?
C34 C35 H35 128.3 . . ?
C36 C35 H35 128.3 . . ?
Fe3 C35 H35 128.8 . . ?
C31 C36 C35 125.5(11) . . ?
C31 C36 C32 123.1(10) . . ?
C35 C36 C32 111.4(9) . . ?
C31 C36 Fe3 119.0(7) . . ?
C35 C36 Fe3 78.3(5) . . ?
C32 C36 Fe3 68.0(4) . . ?
C29A Fe3A C33A 168.1(8) . . ?
C29A Fe3A C34A 149.4(8) . . ?
C33A Fe3A C34A 40.5(7) . . ?
C29A Fe3A C25A 48.2(10) . . ?
C33A Fe3A C25A 124.8(10) . . ?
C34A Fe3A C25A 158.6(11) . . ?
C29A Fe3A C35A 120.8(8) . . ?
C33A Fe3A C35A 62.9(7) . . ?
C34A Fe3A C35A 37.5(6) . . ?
C25A Fe3A C35A 162.6(10) . . ?
C29A Fe3A C28A 41.1(7) . . ?
C33A Fe3A C28A 150.4(7) . . ?
C34A Fe3A C28A 116.4(8) . . ?
C25A Fe3A C28A 69.6(10) . . ?
C35A Fe3A C28A 111.8(7) . . ?
C29A Fe3A C26A 63.9(7) . . ?
C33A Fe3A C26A 116.4(7) . . ?
C34A Fe3A C26A 129.3(7) . . ?
C25A Fe3A C26A 33.8(9) . . ?
C35A Fe3A C26A 162.0(7) . . ?
C28A Fe3A C26A 58.9(7) . . ?
C29A Fe3A C36A 113.9(7) . . ?
C33A Fe3A C36A 60.5(6) . . ?
C34A Fe3A C36A 65.5(7) . . ?
C25A Fe3A C36A 126.0(10) . . ?
C35A Fe3A C36A 40.7(6) . . ?
C28A Fe3A C36A 136.3(7) . . ?
C26A Fe3A C36A 156.6(7) . . ?
C29A Fe3A C32A 129.8(7) . . ?
C33A Fe3A C32A 39.4(6) . . ?
C34A Fe3A C32A 68.7(7) . . ?
C25A Fe3A C32A 109.5(10) . . ?
C35A Fe3A C32A 65.6(6) . . ?
C28A Fe3A C32A 168.9(6) . . ?
C26A Fe3A C32A 126.6(6) . . ?
C36A Fe3A C32A 34.9(5) . . ?
C29A Fe3A C27A 64.6(7) . . ?
C33A Fe3A C27A 123.5(6) . . ?
C34A Fe3A C27A 108.3(7) . . ?
C25A Fe3A C27A 64.4(10) . . ?
C35A Fe3A C27A 126.9(7) . . ?
C28A Fe3A C27A 33.7(6) . . ?
C26A Fe3A C27A 36.7(6) . . ?
C36A Fe3A C27A 166.2(6) . . ?
C32A Fe3A C27A 156.6(5) . . ?
C26A C25A C30A 146(3) . . ?
C26A C25A C29A 98(2) . . ?
C30A C25A C29A 116(2) . . ?
C26A C25A Fe3A 77.7(14) . . ?
C30A C25A Fe3A 118.6(18) . . ?
C29A C25A Fe3A 62.0(9) . . ?
C25A C26A C27A 124(2) . . ?
C25A C26A Fe3A 68.4(13) . . ?
C27A C26A Fe3A 77.8(11) . . ?
C25A C26A H26A 117.3 . . ?
C27A C26A H26A 117.3 . . ?
Fe3A C26A H26A 117.3 . . ?
C28A C27A C26A 102.3(19) . . ?
C28A C27A Fe3A 66.1(13) . . ?
C26A C27A Fe3A 65.6(10) . . ?
C28A C27A H27A 128.9 . . ?
C26A C27A H27A 128.9 . . ?
Fe3A C27A H27A 130.8 . . ?
C27A C28A C29A 113(2) . . ?
C27A C28A Fe3A 80.3(14) . . ?
C29A C28A Fe3A 61.4(9) . . ?
C27A C28A H28A 123.4 . . ?
C29A C28A H28A 123.4 . . ?
Fe3A C28A H28A 126.0 . . ?
C28A C29A C25A 102.3(18) . . ?
C28A C29A Fe3A 77.5(10) . . ?
C25A C29A Fe3A 69.8(10) . . ?
C28A C29A H29A 127.9 . . ?
C25A C29A H29A 127.9 . . ?
Fe3A C29A H29A 127.9 . . ?
C25A C30A H30D 109.5 . . ?
C25A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C36A C31A H31D 109.5 . . ?
C36A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C36A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C35A C34A C33A 105.1(17) . . ?
C35A C34A Fe3A 76.7(9) . . ?
C33A C34A Fe3A 69.6(9) . . ?
C35A C34A H34A 127.4 . . ?
C33A C34A H34A 127.4 . . ?
Fe3A C34A H34A 118.5 . . ?
C34A C35A C36A 107.8(16) . . ?
C34A C35A Fe3A 65.8(9) . . ?
C36A C35A Fe3A 74.9(9) . . ?
C34A C35A H35A 126.1 . . ?
C36A C35A H35A 126.1 . . ?
Fe3A C35A H35A 124.7 . . ?
C32A C36A C31A 119.2(18) . . ?
C32A C36A C35A 111.0(15) . . ?
C31A C36A C35A 129.8(16) . . ?
C32A C36A Fe3A 73.4(10) . . ?
C31A C36A Fe3A 130.9(11) . . ?
C35A C36A Fe3A 64.4(10) . . ?
C36A C32A C33A 98.9(15) . . ?
C36A C32A Fe3A 71.7(10) . . ?
C33A C32A Fe3A 58.9(7) . . ?
C36A C32A H32A 130.5 . . ?
C33A C32A H32A 130.5 . . ?
Fe3A C32A H32A 129.7 . . ?
C34A C33A C32A 117.2(15) . . ?
C34A C33A Fe3A 69.9(9) . . ?
C32A C33A Fe3A 81.7(7) . . ?
C34A C33A H33A 121.3 . . ?
C32A C33A H33A 121.3 . . ?
Fe3A C33A H33A 121.3 . . ?
C102 C97 C98 118.0(3) . . ?
C102 C97 B4 124.0(3) . . ?
C98 C97 B4 117.8(3) . . ?
C99 C98 F51 113.3(3) . . ?
C99 C98 C97 123.5(3) . . ?
F51 C98 C97 123.1(3) . . ?
C98 C99 F52 120.8(3) . . ?
C98 C99 C100 115.9(3) . . ?
F52 C99 C100 123.3(3) . . ?
F53 C100 C99 117.0(4) . . ?
F53 C100 C101 120.1(4) . . ?
C99 C100 C101 122.9(3) . . ?
C102 C101 F54 117.5(3) . . ?
C102 C101 C100 118.9(3) . . ?
F54 C101 C100 123.6(3) . . ?
C101 C102 C97 120.6(3) . . ?
C101 C102 F55 114.4(3) . . ?
C97 C102 F55 124.9(3) . . ?
C108 C103 C104 116.4(3) . . ?
C108 C103 B4 112.3(3) . . ?
C104 C103 B4 131.0(3) . . ?
F56 C104 C105 108.7(4) . . ?
F56 C104 C103 123.9(3) . . ?
C105 C104 C103 127.4(4) . . ?
C106 C105 C104 112.8(4) . . ?
C106 C105 F57 123.3(4) . . ?
C104 C105 F57 123.8(4) . . ?
C105 C106 F58 113.7(4) . . ?
C105 C106 C107 121.8(4) . . ?
F58 C106 C107 124.4(4) . . ?
F59 C107 C108 114.5(4) . . ?
F59 C107 C106 121.7(4) . . ?
C108 C107 C106 123.8(4) . . ?
C107 C108 C103 117.8(4) . . ?
C107 C108 F60 120.6(4) . . ?
C103 C108 F60 121.6(3) . . ?
C97 B4 C97 108.2(4) . 3_656 ?
C97 B4 C103 112.16(17) . . ?
C97 B4 C103 107.17(18) 3_656 . ?
C97 B4 C103 107.17(18) . 3_656 ?
C97 B4 C103 112.16(17) 3_656 3_656 ?
C103 B4 C103 110.0(4) . 3_656 ?
C38 C37 C42 117.8(3) . . ?
C38 C37 B1 112.7(3) . . ?
C42 C37 B1 129.1(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 F1 117.2(3) . . ?
C37 C38 F1 123.3(3) . . ?
C38 C39 F2 116.0(3) . . ?
C38 C39 C40 120.2(3) . . ?
F2 C39 C40 123.8(3) . . ?
F3 C40 C41 116.0(3) . . ?
F3 C40 C39 120.5(3) . . ?
C41 C40 C39 123.5(3) . . ?
C42 C41 C40 114.1(4) . . ?
C42 C41 F4 122.0(3) . . ?
C40 C41 F4 123.9(3) . . ?
C41 C42 F5 110.1(3) . . ?
C41 C42 C37 124.9(3) . . ?
F5 C42 C37 125.0(3) . . ?
C48 C43 C44 116.4(3) . . ?
C48 C43 B1 123.0(3) . . ?
C44 C43 B1 120.0(3) . . ?
C45 C44 F6 112.0(3) . . ?
C45 C44 C43 125.5(4) . . ?
F6 C44 C43 122.5(3) . . ?
C44 C45 C46 114.6(4) . . ?
C44 C45 F7 122.4(4) . . ?
C46 C45 F7 123.0(3) . . ?
F8 C46 C45 116.1(4) . . ?
F8 C46 C47 121.2(4) . . ?
C45 C46 C47 122.7(3) . . ?
C48 C47 F9 117.0(4) . . ?
C48 C47 C46 120.1(4) . . ?
F9 C47 C46 122.9(3) . . ?
C47 C48 C43 120.7(4) . . ?
C47 C48 F10 116.0(3) . . ?
C43 C48 F10 123.3(3) . . ?
C54 C49 C50 118.2(3) . . ?
C54 C49 B1 116.4(3) . . ?
C50 C49 B1 125.2(3) . . ?
C51 C50 F61 112.8(4) . . ?
C51 C50 C49 121.4(4) . . ?
F61 C50 C49 125.7(3) . . ?
C50 C51 F12 118.6(4) . . ?
C50 C51 C52 117.6(4) . . ?
F12 C51 C52 123.8(3) . . ?
F13 C52 C51 118.6(4) . . ?
F13 C52 C53 118.4(4) . . ?
C51 C52 C53 123.1(3) . . ?
C54 C53 F14 118.9(4) . . ?
C54 C53 C52 117.2(4) . . ?
F14 C53 C52 123.9(3) . . ?
C53 C54 F15 114.3(4) . . ?
C53 C54 C49 122.5(4) . . ?
F15 C54 C49 123.2(3) . . ?
C60 C55 C56 113.3(3) . . ?
C60 C55 B1 114.1(3) . . ?
C56 C55 B1 132.3(3) . . ?
F16 C56 C57 108.0(3) . . ?
F16 C56 C55 122.6(3) . . ?
C57 C56 C55 129.4(3) . . ?
C58 C57 C56 114.1(3) . . ?
C58 C57 F17 120.2(3) . . ?
C56 C57 F17 125.7(3) . . ?
C57 C58 F18 115.2(3) . . ?
C57 C58 C59 118.8(3) . . ?
F18 C58 C59 125.9(3) . . ?
F19 C59 C60 114.8(3) . . ?
F19 C59 C58 119.6(3) . . ?
C60 C59 C58 125.6(3) . . ?
C55 C60 C59 118.8(3) . . ?
C55 C60 F20 118.8(3) . . ?
C59 C60 F20 122.5(3) . . ?
C49 B1 C37 110.4(3) . . ?
C49 B1 C43 107.1(3) . . ?
C37 B1 C43 108.2(3) . . ?
C49 B1 C55 106.3(3) . . ?
C37 B1 C55 109.5(3) . . ?
C43 B1 C55 115.3(3) . . ?
C86 C85 C90 117.0(3) . . ?
C86 C85 B3 123.8(3) . . ?
C90 C85 B3 118.7(3) . . ?
C87 C86 C85 121.5(3) . . ?
C87 C86 F41 114.4(3) . . ?
C85 C86 F41 124.0(3) . . ?
C86 C87 F42 118.4(3) . . ?
C86 C87 C88 118.8(3) . . ?
F42 C87 C88 122.8(3) . . ?
F43 C88 C89 118.1(3) . . ?
F43 C88 C87 119.6(3) . . ?
C89 C88 C87 122.3(3) . . ?
C90 C89 F44 120.6(3) . . ?
C90 C89 C88 116.6(3) . . ?
F44 C89 C88 122.8(3) . . ?
C89 C90 F45 113.8(3) . . ?
C89 C90 C85 123.6(3) . . ?
F45 C90 C85 122.6(3) . . ?
C96 C91 C92 116.1(3) . . ?
C96 C91 B3 113.8(3) . . ?
C92 C91 B3 129.2(3) . . ?
F46 C92 C93 108.6(3) . . ?
F46 C92 C91 124.3(3) . . ?
C93 C92 C91 127.1(3) . . ?
C94 C93 C92 112.9(4) . . ?
C94 C93 F47 123.3(3) . . ?
C92 C93 F47 123.8(3) . . ?
F48 C94 C93 114.5(4) . . ?
F48 C94 C95 122.6(4) . . ?
C93 C94 C95 122.9(3) . . ?
F49 C95 C96 114.9(4) . . ?
F49 C95 C94 123.2(3) . . ?
C96 C95 C94 121.9(4) . . ?
C95 C96 C91 119.0(4) . . ?
C95 C96 F50 119.4(3) . . ?
C91 C96 F50 121.5(3) . . ?
C85 B3 C85 108.2(4) 3_656 . ?
C85 B3 C91 106.58(17) 3_656 3_656 ?
C85 B3 C91 113.86(17) . 3_656 ?
C85 B3 C91 113.86(17) 3_656 . ?
C85 B3 C91 106.58(17) . . ?
C91 B3 C91 107.9(4) 3_656 . ?
C66 C61 C62 116.7(3) . . ?
C66 C61 B2 113.3(3) . . ?
C62 C61 B2 129.4(3) . . ?
F21 C62 C63 109.7(4) . . ?
F21 C62 C61 124.0(3) . . ?
C63 C62 C61 126.3(4) . . ?
C64 C63 C62 113.0(4) . . ?
C64 C63 F22 124.7(4) . . ?
C62 C63 F22 122.3(4) . . ?
F23 C64 C63 113.1(4) . . ?
F23 C64 C65 123.3(4) . . ?
C63 C64 C65 123.6(4) . . ?
F24 C65 C66 114.6(4) . . ?
F24 C65 C64 122.9(4) . . ?
C66 C65 C64 122.5(4) . . ?
C65 C66 C61 117.9(4) . . ?
C65 C66 F25 119.8(4) . . ?
C61 C66 F25 122.3(3) . . ?
C68 C67 C72 118.1(3) . . ?
C68 C67 B2 113.1(3) . . ?
C72 C67 B2 128.3(3) . . ?
C69 C68 C67 118.8(4) . . ?
C69 C68 F26 117.9(3) . . ?
C67 C68 F26 123.3(3) . . ?
C68 C69 F27 115.0(4) . . ?
C68 C69 C70 120.6(4) . . ?
F27 C69 C70 124.4(3) . . ?
F28 C70 C71 114.5(4) . . ?
F28 C70 C69 121.4(4) . . ?
C71 C70 C69 124.1(3) . . ?
C72 C71 C70 113.3(4) . . ?
C72 C71 F29 121.9(4) . . ?
C70 C71 F29 124.8(3) . . ?
C71 C72 F30 109.2(3) . . ?
C71 C72 C67 125.1(4) . . ?
F30 C72 C67 125.7(3) . . ?
C78 C73 C74 116.1(3) . . ?
C78 C73 B2 122.0(3) . . ?
C74 C73 B2 121.3(3) . . ?
C75 C74 F31 112.1(4) . . ?
C75 C74 C73 125.4(4) . . ?
F31 C74 C73 122.5(3) . . ?
C74 C75 C76 115.8(4) . . ?
C74 C75 F32 121.5(4) . . ?
C76 C75 F32 122.7(4) . . ?
F33 C76 C75 116.7(4) . . ?
F33 C76 C77 121.3(4) . . ?
C75 C76 C77 122.0(4) . . ?
F34 C77 C78 116.6(4) . . ?
F34 C77 C76 123.1(4) . . ?
C78 C77 C76 120.2(4) . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 F35 116.1(3) . . ?
C73 C78 F35 123.4(3) . . ?
C80 C79 C84 117.8(3) . . ?
C80 C79 B2 122.6(3) . . ?
C84 C79 B2 118.7(3) . . ?
C81 C80 F36 114.0(3) . . ?
C81 C80 C79 121.1(4) . . ?
F36 C80 C79 124.9(3) . . ?
C80 C81 F37 117.2(4) . . ?
C80 C81 C82 118.4(4) . . ?
F37 C81 C82 124.5(3) . . ?
F38 C82 C83 117.7(4) . . ?
F38 C82 C81 118.8(4) . . ?
C83 C82 C81 123.6(3) . . ?
C84 C83 F39 120.0(4) . . ?
C84 C83 C82 116.1(4) . . ?
F39 C83 C82 123.9(3) . . ?
C83 C84 F40 113.7(3) . . ?
C83 C84 C79 123.0(4) . . ?
F40 C84 C79 123.3(3) . . ?
C79 B2 C73 105.9(3) . . ?
C79 B2 C67 112.5(3) . . ?
C73 B2 C67 107.7(3) . . ?
C79 B2 C61 107.8(3) . . ?
C73 B2 C61 114.3(3) . . ?
C67 B2 C61 108.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.4(4) . . . . ?
C11 C1 C2 C3 178.4(4) . . . . ?
Fe1 C1 C2 C3 -66.2(3) . . . . ?
C5 C1 C2 Fe1 64.8(2) . . . . ?
C11 C1 C2 Fe1 -115.4(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
Fe1 C2 C3 C4 -60.4(2) . . . . ?
C1 C2 C3 Fe1 61.1(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 -54.6(3) . . . . ?
C2 C3 C4 Fe1 54.9(2) . . . . ?
C2 C1 C5 C4 1.5(4) . . . . ?
C11 C1 C5 C4 -178.3(3) . . . . ?
Fe1 C1 C5 C4 62.6(2) . . . . ?
C2 C1 C5 Fe1 -61.1(2) . . . . ?
C11 C1 C5 Fe1 119.1(4) . . . . ?
C3 C4 C5 C1 -1.2(4) . . . . ?
Fe1 C4 C5 C1 -60.1(3) . . . . ?
C3 C4 C5 Fe1 58.9(3) . . . . ?
C10 C6 C7 C8 0.5(4) . . . . ?
C12 C6 C7 C8 179.0(3) . . . . ?
Fe1 C6 C7 C8 53.8(3) . . . . ?
C10 C6 C7 Fe1 -53.2(2) . . . . ?
C12 C6 C7 Fe1 125.2(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
Fe1 C7 C8 C9 59.5(3) . . . . ?
C6 C7 C8 Fe1 -59.7(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
Fe1 C8 C9 C10 65.0(3) . . . . ?
C7 C8 C9 Fe1 -65.2(2) . . . . ?
C7 C6 C10 C9 -0.7(4) . . . . ?
C12 C6 C10 C9 -179.2(3) . . . . ?
Fe1 C6 C10 C9 -56.9(3) . . . . ?
C7 C6 C10 Fe1 56.2(2) . . . . ?
C12 C6 C10 Fe1 -122.3(4) . . . . ?
C8 C9 C10 C6 0.7(5) . . . . ?
Fe1 C9 C10 C6 67.4(3) . . . . ?
C8 C9 C10 Fe1 -66.7(3) . . . . ?
C17 C13 C14 C15 -0.6(5) . . . . ?
C23 C13 C14 C15 -179.8(4) . . . . ?
Fe2 C13 C14 C15 58.9(3) . . . . ?
C17 C13 C14 Fe2 -59.4(3) . . . . ?
C23 C13 C14 Fe2 121.3(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
Fe2 C14 C15 C16 67.8(3) . . . . ?
C13 C14 C15 Fe2 -67.0(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
Fe2 C15 C16 C17 63.8(3) . . . . ?
C14 C15 C16 Fe2 -64.5(3) . . . . ?
C14 C13 C17 C16 0.1(5) . . . . ?
C23 C13 C17 C16 179.3(4) . . . . ?
Fe2 C13 C17 C16 -53.8(3) . . . . ?
C14 C13 C17 Fe2 53.9(3) . . . . ?
C23 C13 C17 Fe2 -126.9(5) . . . . ?
C15 C16 C17 C13 0.4(5) . . . . ?
Fe2 C16 C17 C13 59.1(3) . . . . ?
C15 C16 C17 Fe2 -58.7(3) . . . . ?
C22 C18 C19 C20 -0.3(4) . . . . ?
C24 C18 C19 C20 -179.6(4) . . . . ?
Fe2 C18 C19 C20 -61.0(3) . . . . ?
C22 C18 C19 Fe2 60.7(2) . . . . ?
C24 C18 C19 Fe2 -118.5(4) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
Fe2 C19 C20 C21 -58.5(3) . . . . ?
C18 C19 C20 Fe2 58.2(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
Fe2 C20 C21 C22 -55.1(2) . . . . ?
C19 C20 C21 Fe2 55.8(3) . . . . ?
C19 C18 C22 C21 0.8(5) . . . . ?
C24 C18 C22 C21 -180.0(4) . . . . ?
Fe2 C18 C22 C21 66.4(3) . . . . ?
C19 C18 C22 Fe2 -65.6(3) . . . . ?
C24 C18 C22 Fe2 113.6(5) . . . . ?
C20 C21 C22 C18 -1.0(5) . . . . ?
Fe2 C21 C22 C18 -63.7(3) . . . . ?
C20 C21 C22 Fe2 62.7(3) . . . . ?
C29 C25 C26 C27 2.0(11) . . . . ?
C30 C25 C26 C27 -177.8(9) . . . . ?
Fe3 C25 C26 C27 57.8(6) . . . . ?
C29 C25 C26 Fe3 -55.8(6) . . . . ?
C30 C25 C26 Fe3 124.5(10) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
Fe3 C26 C27 C28 54.6(5) . . . . ?
C25 C26 C27 Fe3 -56.6(6) . . . . ?
C26 C27 C28 C29 1.5(9) . . . . ?
Fe3 C27 C28 C29 64.7(5) . . . . ?
C26 C27 C28 Fe3 -63.2(5) . . . . ?
C26 C25 C29 C28 -0.9(9) . . . . ?
C30 C25 C29 C28 178.8(8) . . . . ?
Fe3 C25 C29 C28 -60.5(4) . . . . ?
C26 C25 C29 Fe3 59.5(6) . . . . ?
C30 C25 C29 Fe3 -120.7(9) . . . . ?
C27 C28 C29 C25 -0.3(9) . . . . ?
Fe3 C28 C29 C25 68.9(6) . . . . ?
C27 C28 C29 Fe3 -69.2(6) . . . . ?
C36 C32 C33 C34 0.1(9) . . . . ?
Fe3 C32 C33 C34 -62.2(6) . . . . ?
C36 C32 C33 Fe3 62.3(5) . . . . ?
C32 C33 C34 C35 -0.6(10) . . . . ?
Fe3 C33 C34 C35 -60.4(6) . . . . ?
C32 C33 C34 Fe3 59.8(6) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
Fe3 C34 C35 C36 -55.7(5) . . . . ?
C33 C34 C35 Fe3 56.5(6) . . . . ?
C34 C35 C36 C31 177.1(8) . . . . ?
Fe3 C35 C36 C31 117.3(9) . . . . ?
C34 C35 C36 C32 -0.7(9) . . . . ?
Fe3 C35 C36 C32 -60.5(6) . . . . ?
C34 C35 C36 Fe3 59.8(6) . . . . ?
C33 C32 C36 C31 -177.5(8) . . . . ?
Fe3 C32 C36 C31 -111.1(8) . . . . ?
C33 C32 C36 C35 0.3(10) . . . . ?
Fe3 C32 C36 C35 66.8(6) . . . . ?
C33 C32 C36 Fe3 -66.5(6) . . . . ?
C30A C25A C26A C27A -180(3) . . . . ?
C29A C25A C26A C27A -2(2) . . . . ?
Fe3A C25A C26A C27A 57.0(19) . . . . ?
C30A C25A C26A Fe3A 123(4) . . . . ?
C29A C25A C26A Fe3A -59.0(10) . . . . ?
C25A C26A C27A C28A 3(3) . . . . ?
Fe3A C26A C27A C28A 56.3(12) . . . . ?
C25A C26A C27A Fe3A -53.0(19) . . . . ?
C26A C27A C28A C29A -2.9(19) . . . . ?
Fe3A C27A C28A C29A 53.1(12) . . . . ?
C26A C27A C28A Fe3A -55.9(11) . . . . ?
C27A C28A C29A C25A 2.0(19) . . . . ?
Fe3A C28A C29A C25A 65.8(11) . . . . ?
C27A C28A C29A Fe3A -63.8(14) . . . . ?
C26A C25A C29A C28A 0(2) . . . . ?
C30A C25A C29A C28A 178.5(17) . . . . ?
Fe3A C25A C29A C28A -71.6(11) . . . . ?
C26A C25A C29A Fe3A 71.5(15) . . . . ?
C30A C25A C29A Fe3A -109.9(19) . . . . ?
C33A C34A C35A C36A 0.5(18) . . . . ?
Fe3A C34A C35A C36A -63.7(11) . . . . ?
C33A C34A C35A Fe3A 64.2(11) . . . . ?
C34A C35A C36A C32A -0.6(19) . . . . ?
Fe3A C35A C36A C32A -58.4(11) . . . . ?
C34A C35A C36A C31A -179.1(17) . . . . ?
Fe3A C35A C36A C31A 123.1(17) . . . . ?
C34A C35A C36A Fe3A 57.8(11) . . . . ?
C31A C36A C32A C33A 179.0(14) . . . . ?
C35A C36A C32A C33A 0.3(15) . . . . ?
Fe3A C36A C32A C33A -53.0(8) . . . . ?
C31A C36A C32A Fe3A -128.0(14) . . . . ?
C35A C36A C32A Fe3A 53.3(11) . . . . ?
C35A C34A C33A C32A 0(2) . . . . ?
Fe3A C34A C33A C32A 68.8(11) . . . . ?
C35A C34A C33A Fe3A -69.2(12) . . . . ?
C36A C32A C33A C34A 0.0(17) . . . . ?
Fe3A C32A C33A C34A -62.3(12) . . . . ?
C36A C32A C33A Fe3A 62.3(10) . . . . ?
C102 C97 C98 C99 4.8(5) . . . . ?
B4 C97 C98 C99 179.8(3) . . . . ?
C102 C97 C98 F51 -177.2(3) . . . . ?
B4 C97 C98 F51 -2.3(5) . . . . ?
F51 C98 C99 F52 -0.3(5) . . . . ?
C97 C98 C99 F52 177.8(3) . . . . ?
F51 C98 C99 C100 179.3(3) . . . . ?
C97 C98 C99 C100 -2.6(5) . . . . ?
C98 C99 C100 F53 179.0(3) . . . . ?
F52 C99 C100 F53 -1.4(5) . . . . ?
C98 C99 C100 C101 -0.1(5) . . . . ?
F52 C99 C100 C101 179.5(3) . . . . ?
F53 C100 C101 C102 -178.6(3) . . . . ?
C99 C100 C101 C102 0.5(5) . . . . ?
F53 C100 C101 F54 1.2(5) . . . . ?
C99 C100 C101 F54 -179.7(3) . . . . ?
F54 C101 C102 C97 -178.0(3) . . . . ?
C100 C101 C102 C97 1.9(5) . . . . ?
F54 C101 C102 F55 1.1(4) . . . . ?
C100 C101 C102 F55 -179.0(3) . . . . ?
C98 C97 C102 C101 -4.3(5) . . . . ?
B4 C97 C102 C101 -178.9(3) . . . . ?
C98 C97 C102 F55 176.7(3) . . . . ?
B4 C97 C102 F55 2.1(5) . . . . ?
C108 C103 C104 F56 -177.5(3) . . . . ?
B4 C103 C104 F56 -5.1(6) . . . . ?
C108 C103 C104 C105 2.1(6) . . . . ?
B4 C103 C104 C105 174.4(4) . . . . ?
F56 C104 C105 C106 178.5(3) . . . . ?
C103 C104 C105 C106 -1.1(6) . . . . ?
F56 C104 C105 F57 -1.2(5) . . . . ?
C103 C104 C105 F57 179.2(3) . . . . ?
C104 C105 C106 F58 -179.6(3) . . . . ?
F57 C105 C106 F58 0.1(6) . . . . ?
C104 C105 C106 C107 -0.8(6) . . . . ?
F57 C105 C106 C107 178.9(4) . . . . ?
C105 C106 C107 F59 -178.0(4) . . . . ?
F58 C106 C107 F59 0.7(6) . . . . ?
C105 C106 C107 C108 1.8(7) . . . . ?
F58 C106 C107 C108 -179.5(4) . . . . ?
F59 C107 C108 C103 179.1(3) . . . . ?
C106 C107 C108 C103 -0.8(6) . . . . ?
F59 C107 C108 F60 -1.1(5) . . . . ?
C106 C107 C108 F60 179.0(3) . . . . ?
C104 C103 C108 C107 -1.0(5) . . . . ?
B4 C103 C108 C107 -174.8(3) . . . . ?
C104 C103 C108 F60 179.3(3) . . . . ?
B4 C103 C108 F60 5.5(5) . . . . ?
C102 C97 B4 C97 103.8(3) . . . 3_656 ?
C98 C97 B4 C97 -70.8(3) . . . 3_656 ?
C102 C97 B4 C103 -14.2(5) . . . . ?
C98 C97 B4 C103 171.2(3) . . . . ?
C102 C97 B4 C103 -135.0(3) . . . 3_656 ?
C98 C97 B4 C103 50.4(4) . . . 3_656 ?
C108 C103 B4 C97 -55.6(4) . . . . ?
C104 C103 B4 C97 131.8(3) . . . . ?
C108 C103 B4 C97 -174.2(3) . . . 3_656 ?
C104 C103 B4 C97 13.2(5) . . . 3_656 ?
C108 C103 B4 C103 63.6(2) . . . 3_656 ?
C104 C103 B4 C103 -109.0(4) . . . 3_656 ?
C42 C37 C38 C39 -0.8(5) . . . . ?
B1 C37 C38 C39 -173.8(3) . . . . ?
C42 C37 C38 F1 178.7(3) . . . . ?
B1 C37 C38 F1 5.7(5) . . . . ?
C37 C38 C39 F2 178.7(3) . . . . ?
F1 C38 C39 F2 -0.8(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
F1 C38 C39 C40 -178.9(3) . . . . ?
C38 C39 C40 F3 178.5(3) . . . . ?
F2 C39 C40 F3 0.5(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
F2 C39 C40 C41 -178.8(3) . . . . ?
F3 C40 C41 C42 -178.2(3) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
F3 C40 C41 F4 1.4(6) . . . . ?
C39 C40 C41 F4 -179.3(3) . . . . ?
C40 C41 C42 F5 177.7(3) . . . . ?
F4 C41 C42 F5 -1.8(5) . . . . ?
C40 C41 C42 C37 -1.4(6) . . . . ?
F4 C41 C42 C37 179.1(3) . . . . ?
C38 C37 C42 C41 1.3(5) . . . . ?
B1 C37 C42 C41 172.9(4) . . . . ?
C38 C37 C42 F5 -177.7(3) . . . . ?
B1 C37 C42 F5 -6.1(6) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
B1 C43 C44 C45 171.6(3) . . . . ?
C48 C43 C44 F6 -178.8(3) . . . . ?
B1 C43 C44 F6 -6.8(5) . . . . ?
F6 C44 C45 C46 179.4(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
F6 C44 C45 F7 -1.0(5) . . . . ?
C43 C44 C45 F7 -179.6(3) . . . . ?
C44 C45 C46 F8 -178.8(3) . . . . ?
F7 C45 C46 F8 1.7(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
F7 C45 C46 C47 -179.7(3) . . . . ?
F8 C46 C47 C48 177.5(3) . . . . ?
C45 C46 C47 C48 -1.1(6) . . . . ?
F8 C46 C47 F9 -0.5(5) . . . . ?
C45 C46 C47 F9 -179.1(3) . . . . ?
F9 C47 C48 C43 179.7(3) . . . . ?
C46 C47 C48 C43 1.6(5) . . . . ?
F9 C47 C48 F10 0.6(5) . . . . ?
C46 C47 C48 F10 -177.5(3) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
B1 C43 C48 C47 -172.6(3) . . . . ?
C44 C43 C48 F10 178.1(3) . . . . ?
B1 C43 C48 F10 6.4(5) . . . . ?
C54 C49 C50 C51 -3.0(5) . . . . ?
B1 C49 C50 C51 -178.7(3) . . . . ?
C54 C49 C50 F61 177.3(3) . . . . ?
B1 C49 C50 F61 1.6(6) . . . . ?
F61 C50 C51 F12 0.6(5) . . . . ?
C49 C50 C51 F12 -179.1(3) . . . . ?
F61 C50 C51 C52 -179.5(3) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 F13 -179.7(3) . . . . ?
F12 C51 C52 F13 0.2(6) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
F12 C51 C52 C53 -179.5(3) . . . . ?
F13 C52 C53 C54 -179.3(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
F13 C52 C53 F14 0.5(6) . . . . ?
C51 C52 C53 F14 -179.8(3) . . . . ?
F14 C53 C54 F15 -0.5(5) . . . . ?
C52 C53 C54 F15 179.3(3) . . . . ?
F14 C53 C54 C49 177.4(3) . . . . ?
C52 C53 C54 C49 -2.8(6) . . . . ?
C50 C49 C54 C53 4.1(5) . . . . ?
B1 C49 C54 C53 -179.8(3) . . . . ?
C50 C49 C54 F15 -178.1(3) . . . . ?
B1 C49 C54 F15 -2.1(5) . . . . ?
C60 C55 C56 F16 -178.5(3) . . . . ?
B1 C55 C56 F16 -5.6(5) . . . . ?
C60 C55 C56 C57 0.9(5) . . . . ?
B1 C55 C56 C57 173.7(3) . . . . ?
F16 C56 C57 C58 178.7(3) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
F16 C56 C57 F17 -2.7(4) . . . . ?
C55 C56 C57 F17 177.8(3) . . . . ?
C56 C57 C58 F18 179.2(3) . . . . ?
F17 C57 C58 F18 0.5(5) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
F17 C57 C58 C59 -178.6(3) . . . . ?
C57 C58 C59 F19 179.3(3) . . . . ?
F18 C58 C59 F19 0.3(5) . . . . ?
C57 C58 C59 C60 0.4(6) . . . . ?
F18 C58 C59 C60 -178.6(3) . . . . ?
C56 C55 C60 C59 -0.3(5) . . . . ?
B1 C55 C60 C59 -174.5(3) . . . . ?
C56 C55 C60 F20 179.7(3) . . . . ?
B1 C55 C60 F20 5.5(4) . . . . ?
F19 C59 C60 C55 -179.2(3) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
F19 C59 C60 F20 0.7(5) . . . . ?
C58 C59 C60 F20 179.7(3) . . . . ?
C54 C49 B1 C37 168.7(3) . . . . ?
C50 C49 B1 C37 -15.5(5) . . . . ?
C54 C49 B1 C43 -73.6(4) . . . . ?
C50 C49 B1 C43 102.1(4) . . . . ?
C54 C49 B1 C55 50.1(4) . . . . ?
C50 C49 B1 C55 -134.1(3) . . . . ?
C38 C37 B1 C49 -56.6(4) . . . . ?
C42 C37 B1 C49 131.5(4) . . . . ?
C38 C37 B1 C43 -173.5(3) . . . . ?
C42 C37 B1 C43 14.5(5) . . . . ?
C38 C37 B1 C55 60.0(4) . . . . ?
C42 C37 B1 C55 -111.9(4) . . . . ?
C48 C43 B1 C49 103.3(4) . . . . ?
C44 C43 B1 C49 -68.2(4) . . . . ?
C48 C43 B1 C37 -137.7(3) . . . . ?
C44 C43 B1 C37 50.9(4) . . . . ?
C48 C43 B1 C55 -14.7(5) . . . . ?
C44 C43 B1 C55 173.8(3) . . . . ?
C60 C55 B1 C49 -172.9(3) . . . . ?
C56 C55 B1 C49 14.3(5) . . . . ?
C60 C55 B1 C37 67.9(4) . . . . ?
C56 C55 B1 C37 -104.9(4) . . . . ?
C60 C55 B1 C43 -54.4(4) . . . . ?
C56 C55 B1 C43 132.8(4) . . . . ?
C90 C85 C86 C87 -2.1(5) . . . . ?
B3 C85 C86 C87 -174.6(3) . . . . ?
C90 C85 C86 F41 177.5(3) . . . . ?
B3 C85 C86 F41 4.9(5) . . . . ?
C85 C86 C87 F42 -178.2(3) . . . . ?
F41 C86 C87 F42 2.2(4) . . . . ?
C85 C86 C87 C88 2.3(5) . . . . ?
F41 C86 C87 C88 -177.3(3) . . . . ?
C86 C87 C88 F43 179.0(3) . . . . ?
F42 C87 C88 F43 -0.4(5) . . . . ?
C86 C87 C88 C89 -1.2(5) . . . . ?
F42 C87 C88 C89 179.4(3) . . . . ?
F43 C88 C89 C90 179.6(3) . . . . ?
C87 C88 C89 C90 -0.2(5) . . . . ?
F43 C88 C89 F44 -1.2(5) . . . . ?
C87 C88 C89 F44 179.0(3) . . . . ?
F44 C89 C90 F45 0.7(5) . . . . ?
C88 C89 C90 F45 180.0(3) . . . . ?
F44 C89 C90 C85 -178.8(3) . . . . ?
C88 C89 C90 C85 0.4(5) . . . . ?
C86 C85 C90 C89 0.7(5) . . . . ?
B3 C85 C90 C89 173.6(3) . . . . ?
C86 C85 C90 F45 -178.9(3) . . . . ?
B3 C85 C90 F45 -5.9(5) . . . . ?
C96 C91 C92 F46 -178.9(3) . . . . ?
B3 C91 C92 F46 -10.4(6) . . . . ?
C96 C91 C92 C93 -0.1(5) . . . . ?
B3 C91 C92 C93 168.4(3) . . . . ?
F46 C92 C93 C94 178.7(3) . . . . ?
C91 C92 C93 C94 -0.2(6) . . . . ?
F46 C92 C93 F47 -1.4(5) . . . . ?
C91 C92 C93 F47 179.7(3) . . . . ?
C92 C93 C94 F48 179.7(3) . . . . ?
F47 C93 C94 F48 -0.2(5) . . . . ?
C92 C93 C94 C95 0.6(6) . . . . ?
F47 C93 C94 C95 -179.2(3) . . . . ?
F48 C94 C95 F49 0.5(6) . . . . ?
C93 C94 C95 F49 179.4(4) . . . . ?
F48 C94 C95 C96 -179.8(4) . . . . ?
C93 C94 C95 C96 -0.8(6) . . . . ?
F49 C95 C96 C91 -179.8(3) . . . . ?
C94 C95 C96 C91 0.5(6) . . . . ?
F49 C95 C96 F50 1.0(5) . . . . ?
C94 C95 C96 F50 -178.7(3) . . . . ?
C92 C91 C96 C95 0.0(5) . . . . ?
B3 C91 C96 C95 -170.3(3) . . . . ?
C92 C91 C96 F50 179.2(3) . . . . ?
B3 C91 C96 F50 8.9(5) . . . . ?
C86 C85 B3 C85 103.5(3) . . . 3_656 ?
C90 C85 B3 C85 -68.9(3) . . . 3_656 ?
C86 C85 B3 C91 -14.8(5) . . . 3_656 ?
C90 C85 B3 C91 172.8(3) . . . 3_656 ?
C86 C85 B3 C91 -133.6(3) . . . . ?
C90 C85 B3 C91 53.9(4) . . . . ?
C96 C91 B3 C85 -54.2(4) . . . 3_656 ?
C92 C91 B3 C85 137.1(3) . . . 3_656 ?
C96 C91 B3 C85 -173.4(3) . . . . ?
C92 C91 B3 C85 17.8(5) . . . . ?
C96 C91 B3 C91 63.9(3) . . . 3_656 ?
C92 C91 B3 C91 -104.9(4) . . . 3_656 ?
C66 C61 C62 F21 -179.5(3) . . . . ?
B2 C61 C62 F21 10.1(6) . . . . ?
C66 C61 C62 C63 2.4(5) . . . . ?
B2 C61 C62 C63 -167.9(3) . . . . ?
F21 C62 C63 C64 -179.4(3) . . . . ?
C61 C62 C63 C64 -1.1(5) . . . . ?
F21 C62 C63 F22 -0.7(5) . . . . ?
C61 C62 C63 F22 177.6(3) . . . . ?
C62 C63 C64 F23 179.4(3) . . . . ?
F22 C63 C64 F23 0.7(5) . . . . ?
C62 C63 C64 C65 -1.7(5) . . . . ?
F22 C63 C64 C65 179.6(3) . . . . ?
F23 C64 C65 F24 2.1(6) . . . . ?
C63 C64 C65 F24 -176.7(3) . . . . ?
F23 C64 C65 C66 -177.8(3) . . . . ?
C63 C64 C65 C66 3.4(6) . . . . ?
F24 C65 C66 C61 178.3(3) . . . . ?
C64 C65 C66 C61 -1.8(5) . . . . ?
F24 C65 C66 F25 -1.7(5) . . . . ?
C64 C65 C66 F25 178.2(3) . . . . ?
C62 C61 C66 C65 -0.8(5) . . . . ?
B2 C61 C66 C65 171.1(3) . . . . ?
C62 C61 C66 F25 179.2(3) . . . . ?
B2 C61 C66 F25 -8.9(5) . . . . ?
C72 C67 C68 C69 0.2(5) . . . . ?
B2 C67 C68 C69 172.5(3) . . . . ?
C72 C67 C68 F26 179.7(3) . . . . ?
B2 C67 C68 F26 -8.0(5) . . . . ?
C67 C68 C69 F27 -179.7(3) . . . . ?
F26 C68 C69 F27 0.8(5) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
F26 C68 C69 C70 -179.3(3) . . . . ?
C68 C69 C70 F28 180.0(4) . . . . ?
F27 C69 C70 F28 -0.1(6) . . . . ?
C68 C69 C70 C71 0.1(6) . . . . ?
F27 C69 C70 C71 180.0(4) . . . . ?
F28 C70 C71 C72 179.2(3) . . . . ?
C69 C70 C71 C72 -0.9(6) . . . . ?
F28 C70 C71 F29 -0.1(6) . . . . ?
C69 C70 C71 F29 179.8(4) . . . . ?
C70 C71 C72 F30 -178.8(3) . . . . ?
F29 C71 C72 F30 0.6(5) . . . . ?
C70 C71 C72 C67 1.3(6) . . . . ?
F29 C71 C72 C67 -179.3(3) . . . . ?
C68 C67 C72 C71 -1.1(6) . . . . ?
B2 C67 C72 C71 -172.1(4) . . . . ?
C68 C67 C72 F30 179.1(3) . . . . ?
B2 C67 C72 F30 8.0(6) . . . . ?
C78 C73 C74 C75 -0.2(6) . . . . ?
B2 C73 C74 C75 -170.9(4) . . . . ?
C78 C73 C74 F31 177.8(3) . . . . ?
B2 C73 C74 F31 7.2(5) . . . . ?
F31 C74 C75 C76 -177.7(3) . . . . ?
C73 C74 C75 C76 0.6(6) . . . . ?
F31 C74 C75 F32 1.6(5) . . . . ?
C73 C74 C75 F32 179.8(3) . . . . ?
C74 C75 C76 F33 178.7(4) . . . . ?
F32 C75 C76 F33 -0.5(6) . . . . ?
C74 C75 C76 C77 -1.1(6) . . . . ?
F32 C75 C76 C77 179.6(4) . . . . ?
F33 C76 C77 F34 0.4(6) . . . . ?
C75 C76 C77 F34 -179.7(4) . . . . ?
F33 C76 C77 C78 -178.4(4) . . . . ?
C75 C76 C77 C78 1.4(6) . . . . ?
F34 C77 C78 C73 -180.0(3) . . . . ?
C76 C77 C78 C73 -1.1(6) . . . . ?
F34 C77 C78 F35 -0.8(5) . . . . ?
C76 C77 C78 F35 178.1(3) . . . . ?
C74 C73 C78 C77 0.5(5) . . . . ?
B2 C73 C78 C77 171.0(3) . . . . ?
C74 C73 C78 F35 -178.6(3) . . . . ?
B2 C73 C78 F35 -8.0(5) . . . . ?
C84 C79 C80 C81 -2.0(5) . . . . ?
B2 C79 C80 C81 167.0(3) . . . . ?
C84 C79 C80 F36 179.8(3) . . . . ?
B2 C79 C80 F36 -11.2(5) . . . . ?
F36 C80 C81 F37 0.6(5) . . . . ?
C79 C80 C81 F37 -177.8(3) . . . . ?
F36 C80 C81 C82 -179.5(3) . . . . ?
C79 C80 C81 C82 2.1(6) . . . . ?
C80 C81 C82 F38 179.8(3) . . . . ?
F37 C81 C82 F38 -0.3(6) . . . . ?
C80 C81 C82 C83 -0.7(6) . . . . ?
F37 C81 C82 C83 179.2(3) . . . . ?
F38 C82 C83 C84 178.7(3) . . . . ?
C81 C82 C83 C84 -0.8(6) . . . . ?
F38 C82 C83 F39 -0.9(5) . . . . ?
C81 C82 C83 F39 179.6(3) . . . . ?
F39 C83 C84 F40 2.1(5) . . . . ?
C82 C83 C84 F40 -177.5(3) . . . . ?
F39 C83 C84 C79 -179.5(3) . . . . ?
C82 C83 C84 C79 0.9(5) . . . . ?
C80 C79 C84 C83 0.5(5) . . . . ?
B2 C79 C84 C83 -169.0(3) . . . . ?
C80 C79 C84 F40 178.7(3) . . . . ?
B2 C79 C84 F40 9.2(5) . . . . ?
C80 C79 B2 C73 -91.9(4) . . . . ?
C84 C79 B2 C73 77.0(4) . . . . ?
C80 C79 B2 C67 25.5(5) . . . . ?
C84 C79 B2 C67 -165.6(3) . . . . ?
C80 C79 B2 C61 145.2(3) . . . . ?
C84 C79 B2 C61 -45.8(4) . . . . ?
C78 C73 B2 C79 -95.9(4) . . . . ?
C74 C73 B2 C79 74.2(4) . . . . ?
C78 C73 B2 C67 143.5(3) . . . . ?
C74 C73 B2 C67 -46.4(4) . . . . ?
C78 C73 B2 C61 22.7(5) . . . . ?
C74 C73 B2 C61 -167.2(3) . . . . ?
C68 C67 B2 C79 51.4(4) . . . . ?
C72 C67 B2 C79 -137.2(3) . . . . ?
C68 C67 B2 C73 167.8(3) . . . . ?
C72 C67 B2 C73 -20.9(5) . . . . ?
C68 C67 B2 C61 -67.9(4) . . . . ?
C72 C67 B2 C61 103.5(4) . . . . ?
C66 C61 B2 C79 165.3(3) . . . . ?
C62 C61 B2 C79 -24.1(5) . . . . ?
C66 C61 B2 C73 47.8(4) . . . . ?
C62 C61 B2 C73 -141.6(3) . . . . ?
C66 C61 B2 C67 -72.5(4) . . . . ?
C62 C61 B2 C67 98.1(4) . . . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.079


