# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_erk8962
_database_code_depnum_ccdc_archive 'CCDC 1822878'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H68 B2 F30 Fe2 O2'
_chemical_formula_weight         1884.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.0463(2)
_cell_length_b                   17.6303(3)
_cell_length_c                   16.8395(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6480(10)
_cell_angle_gamma                90.00
_cell_volume                     4098.34(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6743
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.70

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20499
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7087
_reflns_number_gt                5149
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+24.5005P] 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         7087
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.16034(6) 0.74823(5) 0.21972(5) 0.0241(2) Uani 1 1 d . . .
C1 C 0.0635(4) 0.8344(3) 0.2341(4) 0.0319(14) Uani 1 1 d . . .
C2 C 0.0544(4) 0.7728(4) 0.2881(4) 0.0328(14) Uani 1 1 d . . .
C3 C 0.0267(4) 0.7070(3) 0.2404(4) 0.0309(14) Uani 1 1 d . . .
C4 C 0.0178(4) 0.7273(3) 0.1574(4) 0.0298(14) Uani 1 1 d . . .
C5 C 0.0402(4) 0.8056(3) 0.1540(4) 0.0302(14) Uani 1 1 d . . .
C6 C 0.0883(5) 0.9153(4) 0.2585(5) 0.0495(19) Uani 1 1 d . . .
H6A H 0.1283 0.9371 0.2223 0.074 Uiso 1 1 calc R . .
H6B H 0.1243 0.9165 0.3142 0.074 Uiso 1 1 calc R . .
H6C H 0.0286 0.9448 0.2548 0.074 Uiso 1 1 calc R . .
C7 C 0.0646(5) 0.7778(5) 0.3774(4) 0.0492(19) Uani 1 1 d . . .
H7A H 0.0002 0.7808 0.3918 0.074 Uiso 1 1 calc R . .
H7B H 0.1019 0.8232 0.3970 0.074 Uiso 1 1 calc R . .
H7C H 0.0983 0.7327 0.4023 0.074 Uiso 1 1 calc R . .
C8 C 0.0058(5) 0.6302(4) 0.2712(4) 0.0462(18) Uani 1 1 d . . .
H8A H -0.0624 0.6275 0.2766 0.069 Uiso 1 1 calc R . .
H8B H 0.0471 0.6216 0.3241 0.069 Uiso 1 1 calc R . .
H8C H 0.0191 0.5913 0.2332 0.069 Uiso 1 1 calc R . .
C9 C -0.0155(5) 0.6767(4) 0.0868(4) 0.0482(18) Uani 1 1 d . . .
H9A H -0.0861 0.6802 0.0709 0.072 Uiso 1 1 calc R . .
H9B H 0.0029 0.6243 0.1015 0.072 Uiso 1 1 calc R . .
H9C H 0.0147 0.6926 0.0414 0.072 Uiso 1 1 calc R . .
C10 C 0.0371(5) 0.8522(4) 0.0791(4) 0.0480(18) Uani 1 1 d . . .
H10A H -0.0267 0.8762 0.0643 0.072 Uiso 1 1 calc R . .
H10B H 0.0488 0.8195 0.0349 0.072 Uiso 1 1 calc R . .
H10C H 0.0872 0.8915 0.0893 0.072 Uiso 1 1 calc R . .
C11 C 0.2634(4) 0.7130(3) 0.1528(3) 0.0306(14) Uani 1 1 d . . .
C12 C 0.2581(4) 0.6600(3) 0.2166(3) 0.0290(13) Uani 1 1 d . . .
C13 C 0.2818(4) 0.6988(3) 0.2916(3) 0.0292(13) Uani 1 1 d . . .
C14 C 0.3032(4) 0.7755(3) 0.2751(4) 0.0303(14) Uani 1 1 d . . .
C15 C 0.2924(4) 0.7843(3) 0.1894(4) 0.0296(14) Uani 1 1 d . . .
C16 C 0.2442(5) 0.6951(4) 0.0647(4) 0.0457(18) Uani 1 1 d . . .
H16A H 0.2168 0.7397 0.0341 0.069 Uiso 1 1 calc R . .
H16B H 0.1982 0.6529 0.0541 0.069 Uiso 1 1 calc R . .
H16C H 0.3050 0.6808 0.0479 0.069 Uiso 1 1 calc R . .
C17 C 0.2358(5) 0.5769(3) 0.2053(4) 0.0436(17) Uani 1 1 d . . .
H17A H 0.2955 0.5491 0.2026 0.065 Uiso 1 1 calc R . .
H17B H 0.1890 0.5693 0.1550 0.065 Uiso 1 1 calc R . .
H17C H 0.2082 0.5582 0.2510 0.065 Uiso 1 1 calc R . .
C18 C 0.2857(5) 0.6647(4) 0.3732(4) 0.0419(17) Uani 1 1 d . . .
H18A H 0.2237 0.6402 0.3756 0.063 Uiso 1 1 calc R . .
H18B H 0.2983 0.7046 0.4143 0.063 Uiso 1 1 calc R . .
H18C H 0.3378 0.6270 0.3833 0.063 Uiso 1 1 calc R . .
C19 C 0.3347(5) 0.8362(4) 0.3369(4) 0.0432(17) Uani 1 1 d . . .
H19A H 0.2946 0.8338 0.3787 0.065 Uiso 1 1 calc R . .
H19B H 0.3271 0.8860 0.3107 0.065 Uiso 1 1 calc R . .
H19C H 0.4028 0.8284 0.3616 0.065 Uiso 1 1 calc R . .
C20 C 0.3116(5) 0.8549(4) 0.1454(4) 0.0451(17) Uani 1 1 d . . .
H20A H 0.3784 0.8540 0.1360 0.068 Uiso 1 1 calc R . .
H20B H 0.3024 0.8994 0.1781 0.068 Uiso 1 1 calc R . .
H20C H 0.2667 0.8574 0.0935 0.068 Uiso 1 1 calc R . .
B1 B 0.3517(5) 0.3348(3) 0.3786(4) 0.0244(14) Uani 1 1 d . . .
O1 O 0.4481(3) 0.3730(2) 0.4029(2) 0.0236(9) Uani 1 1 d . . .
C41 C 0.4706(4) 0.4347(3) 0.4507(3) 0.0215(12) Uani 1 1 d . . .
C42 C 0.4796(4) 0.4304(3) 0.5349(3) 0.0208(12) Uani 1 1 d . . .
C43 C 0.4645(4) 0.3603(3) 0.5748(3) 0.0276(13) Uani 1 1 d . . .
H43 H 0.4496 0.3154 0.5438 0.033 Uiso 1 1 calc R . .
C44 C 0.4713(4) 0.3578(3) 0.6562(3) 0.0322(14) Uani 1 1 d . . .
H44 H 0.4595 0.3113 0.6812 0.039 Uiso 1 1 calc R . .
C45 C 0.4954(5) 0.4223(4) 0.7041(4) 0.0370(15) Uani 1 1 d . . .
H45 H 0.4991 0.4193 0.7610 0.044 Uiso 1 1 calc R . .
C46 C 0.5136(4) 0.4897(3) 0.6695(3) 0.0301(14) Uani 1 1 d . . .
H46 H 0.5310 0.5328 0.7028 0.036 Uiso 1 1 calc R . .
C47 C 0.5070(4) 0.4963(3) 0.5841(3) 0.0226(12) Uani 1 1 d . . .
C51 C 0.3694(4) 0.2413(3) 0.3832(3) 0.0232(12) Uani 1 1 d . . .
F52 F 0.5377(2) 0.2421(2) 0.4427(2) 0.0429(9) Uani 1 1 d . . .
C52 C 0.4552(4) 0.2036(3) 0.4130(4) 0.0295(13) Uani 1 1 d . . .
F53 F 0.5494(3) 0.0929(2) 0.4457(3) 0.0586(12) Uani 1 1 d . . .
C53 C 0.4635(5) 0.1265(4) 0.4158(4) 0.0357(15) Uani 1 1 d . . .
F54 F 0.3930(4) 0.0053(2) 0.3901(3) 0.0666(13) Uani 1 1 d . . .
C54 C 0.3848(6) 0.0816(3) 0.3879(4) 0.0428(17) Uani 1 1 d . . .
F55 F 0.2196(3) 0.0725(2) 0.3294(3) 0.0652(13) Uani 1 1 d . . .
C55 C 0.2985(5) 0.1153(3) 0.3565(4) 0.0398(16) Uani 1 1 d . . .
F56 F 0.2040(3) 0.22297(19) 0.3265(2) 0.0435(9) Uani 1 1 d . . .
C56 C 0.2927(4) 0.1932(3) 0.3544(4) 0.0312(14) Uani 1 1 d . . .
C61 C 0.2783(4) 0.3637(3) 0.4379(3) 0.0235(12) Uani 1 1 d . . .
F62 F 0.2730(3) 0.24832(19) 0.5114(2) 0.0377(8) Uani 1 1 d . . .
C62 C 0.2496(4) 0.3227(3) 0.5000(4) 0.0291(13) Uani 1 1 d . . .
F63 F 0.1747(3) 0.3087(2) 0.6145(2) 0.0539(11) Uani 1 1 d . . .
C63 C 0.1991(5) 0.3529(4) 0.5553(4) 0.0352(15) Uani 1 1 d . . .
F64 F 0.1226(3) 0.4580(2) 0.6031(3) 0.0595(12) Uani 1 1 d . . .
C64 C 0.1726(5) 0.4275(4) 0.5501(4) 0.0362(15) Uani 1 1 d . . .
F65 F 0.1691(3) 0.54442(19) 0.4813(2) 0.0465(10) Uani 1 1 d . . .
C65 C 0.1968(5) 0.4707(3) 0.4891(4) 0.0330(14) Uani 1 1 d . . .
F66 F 0.2696(2) 0.48528(17) 0.37783(19) 0.0306(8) Uani 1 1 d . . .
C66 C 0.2473(4) 0.4383(3) 0.4356(3) 0.0281(13) Uani 1 1 d . . .
C71 C 0.3108(4) 0.3539(3) 0.2804(3) 0.0252(13) Uani 1 1 d . . .
F72 F 0.4661(2) 0.32211(19) 0.25217(19) 0.0334(8) Uani 1 1 d . . .
C72 C 0.3749(4) 0.3474(3) 0.2267(3) 0.0256(13) Uani 1 1 d . . .
F73 F 0.4184(3) 0.3599(2) 0.0976(2) 0.0455(10) Uani 1 1 d . . .
C73 C 0.3513(5) 0.3656(4) 0.1452(4) 0.0348(15) Uani 1 1 d . . .
F74 F 0.2346(3) 0.4095(2) 0.0357(2) 0.0491(10) Uani 1 1 d . . .
C74 C 0.2594(5) 0.3893(3) 0.1142(3) 0.0339(15) Uani 1 1 d . . .
F75 F 0.1011(3) 0.4169(2) 0.1336(2) 0.0452(10) Uani 1 1 d . . .
C75 C 0.1926(4) 0.3940(3) 0.1634(4) 0.0308(14) Uani 1 1 d . . .
F76 F 0.1477(2) 0.3812(2) 0.2883(2) 0.0364(8) Uani 1 1 d . . .
C76 C 0.2191(4) 0.3752(3) 0.2439(4) 0.0294(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 C12 2.082(6) . ?
Fe1 C1 2.084(6) . ?
Fe1 C11 2.087(6) . ?
Fe1 C2 2.088(6) . ?
Fe1 C13 2.091(6) . ?
Fe1 C5 2.099(6) . ?
Fe1 C3 2.101(6) . ?
Fe1 C14 2.106(6) . ?
Fe1 C15 2.110(6) . ?
Fe1 C4 2.114(6) . ?
C1 C5 1.423(8) . ?
C1 C2 1.437(8) . ?
C1 C6 1.506(8) . ?
C2 C3 1.424(8) . ?
C2 C7 1.487(8) . ?
C3 C4 1.426(8) . ?
C3 C8 1.498(8) . ?
C4 C5 1.418(8) . ?
C4 C9 1.492(8) . ?
C5 C10 1.499(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.425(8) . ?
C11 C12 1.436(8) . ?
C11 C16 1.493(8) . ?
C12 C13 1.421(8) . ?
C12 C17 1.502(8) . ?
C13 C14 1.425(8) . ?
C13 C18 1.491(8) . ?
C14 C15 1.431(8) . ?
C14 C19 1.501(8) . ?
C15 C20 1.498(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 O1 1.499(7) . ?
B1 C61 1.643(8) . ?
B1 C51 1.667(8) . ?
B1 C71 1.681(8) . ?
O1 C41 1.356(6) . ?
C41 C42 1.402(7) . ?
C41 C47 1.411(7) 3_666 ?
C42 C47 1.437(7) . ?
C42 C43 1.442(7) . ?
C43 C44 1.356(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.428(8) . ?
C46 H46 0.9500 . ?
C47 C41 1.411(7) 3_666 ?
C51 C56 1.386(8) . ?
C51 C52 1.387(8) . ?
F52 C52 1.355(6) . ?
C52 C53 1.364(8) . ?
F53 C53 1.354(7) . ?
C53 C54 1.371(9) . ?
F54 C54 1.350(7) . ?
C54 C55 1.366(10) . ?
F55 C55 1.348(7) . ?
C55 C56 1.377(8) . ?
F56 C56 1.353(7) . ?
C61 C66 1.383(8) . ?
C61 C62 1.391(8) . ?
F62 C62 1.357(6) . ?
C62 C63 1.377(8) . ?
F63 C63 1.358(7) . ?
C63 C64 1.366(9) . ?
F64 C64 1.345(7) . ?
C64 C65 1.371(8) . ?
F65 C65 1.356(6) . ?
C65 C66 1.370(8) . ?
F66 C66 1.358(6) . ?
C71 C76 1.373(8) . ?
C71 C72 1.395(8) . ?
F72 C72 1.348(6) . ?
C72 C73 1.389(8) . ?
F73 C73 1.350(7) . ?
C73 C74 1.365(9) . ?
F74 C74 1.352(7) . ?
C74 C75 1.363(9) . ?
F75 C75 1.352(7) . ?
C75 C76 1.378(8) . ?
F76 C76 1.361(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Fe1 C1 174.7(2) . . ?
C12 Fe1 C11 40.3(2) . . ?
C1 Fe1 C11 144.4(2) . . ?
C12 Fe1 C2 135.2(2) . . ?
C1 Fe1 C2 40.3(2) . . ?
C11 Fe1 C2 174.7(2) . . ?
C12 Fe1 C13 39.8(2) . . ?
C1 Fe1 C13 135.8(2) . . ?
C11 Fe1 C13 67.4(2) . . ?
C2 Fe1 C13 110.8(2) . . ?
C12 Fe1 C5 144.7(2) . . ?
C1 Fe1 C5 39.8(2) . . ?
C11 Fe1 C5 115.4(2) . . ?
C2 Fe1 C5 66.8(2) . . ?
C13 Fe1 C5 175.3(2) . . ?
C12 Fe1 C3 111.0(2) . . ?
C1 Fe1 C3 67.1(2) . . ?
C11 Fe1 C3 135.8(2) . . ?
C2 Fe1 C3 39.7(2) . . ?
C13 Fe1 C3 114.7(2) . . ?
C5 Fe1 C3 66.3(2) . . ?
C12 Fe1 C14 66.6(2) . . ?
C1 Fe1 C14 111.8(2) . . ?
C11 Fe1 C14 66.9(2) . . ?
C2 Fe1 C14 115.2(2) . . ?
C13 Fe1 C14 39.7(2) . . ?
C5 Fe1 C14 137.0(2) . . ?
C3 Fe1 C14 144.4(2) . . ?
C12 Fe1 C15 66.8(2) . . ?
C1 Fe1 C15 115.5(2) . . ?
C11 Fe1 C15 39.7(2) . . ?
C2 Fe1 C15 144.9(2) . . ?
C13 Fe1 C15 66.8(2) . . ?
C5 Fe1 C15 112.6(2) . . ?
C3 Fe1 C15 175.0(2) . . ?
C14 Fe1 C15 39.7(2) . . ?
C12 Fe1 C4 115.2(2) . . ?
C1 Fe1 C4 66.8(2) . . ?
C11 Fe1 C4 111.6(2) . . ?
C2 Fe1 C4 66.7(2) . . ?
C13 Fe1 C4 144.2(2) . . ?
C5 Fe1 C4 39.3(2) . . ?
C3 Fe1 C4 39.5(2) . . ?
C14 Fe1 C4 175.6(2) . . ?
C15 Fe1 C4 136.6(2) . . ?
C5 C1 C2 107.3(5) . . ?
C5 C1 C6 126.7(6) . . ?
C2 C1 C6 125.9(6) . . ?
C5 C1 Fe1 70.7(3) . . ?
C2 C1 Fe1 70.0(3) . . ?
C6 C1 Fe1 126.8(5) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 C7 125.7(6) . . ?
C1 C2 C7 126.3(6) . . ?
C3 C2 Fe1 70.6(3) . . ?
C1 C2 Fe1 69.7(3) . . ?
C7 C2 Fe1 128.7(5) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C8 126.3(6) . . ?
C4 C3 C8 125.4(6) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 Fe1 70.7(3) . . ?
C8 C3 Fe1 127.4(5) . . ?
C5 C4 C3 107.7(5) . . ?
C5 C4 C9 126.0(6) . . ?
C3 C4 C9 126.1(6) . . ?
C5 C4 Fe1 69.8(3) . . ?
C3 C4 Fe1 69.8(3) . . ?
C9 C4 Fe1 129.0(4) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 C10 126.6(6) . . ?
C1 C5 C10 124.6(6) . . ?
C4 C5 Fe1 70.9(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C10 C5 Fe1 127.1(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.6(5) . . ?
C15 C11 C16 126.9(6) . . ?
C12 C11 C16 125.5(6) . . ?
C15 C11 Fe1 71.1(3) . . ?
C12 C11 Fe1 69.7(3) . . ?
C16 C11 Fe1 125.7(4) . . ?
C13 C12 C11 108.4(5) . . ?
C13 C12 C17 126.2(6) . . ?
C11 C12 C17 125.4(6) . . ?
C13 C12 Fe1 70.4(3) . . ?
C11 C12 Fe1 70.0(3) . . ?
C17 C12 Fe1 127.5(5) . . ?
C12 C13 C14 107.9(5) . . ?
C12 C13 C18 126.0(6) . . ?
C14 C13 C18 126.1(6) . . ?
C12 C13 Fe1 69.8(3) . . ?
C14 C13 Fe1 70.7(3) . . ?
C18 C13 Fe1 126.1(4) . . ?
C13 C14 C15 108.2(5) . . ?
C13 C14 C19 125.9(6) . . ?
C15 C14 C19 125.8(6) . . ?
C13 C14 Fe1 69.6(3) . . ?
C15 C14 Fe1 70.3(3) . . ?
C19 C14 Fe1 127.1(4) . . ?
C11 C15 C14 108.0(5) . . ?
C11 C15 C20 125.7(6) . . ?
C14 C15 C20 126.3(6) . . ?
C11 C15 Fe1 69.3(3) . . ?
C14 C15 Fe1 70.0(3) . . ?
C20 C15 Fe1 128.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 B1 C61 109.4(4) . . ?
O1 B1 C51 108.2(5) . . ?
C61 B1 C51 112.6(5) . . ?
O1 B1 C71 107.8(4) . . ?
C61 B1 C71 113.3(5) . . ?
C51 B1 C71 105.3(4) . . ?
C41 O1 B1 128.5(4) . . ?
O1 C41 C42 121.6(5) . . ?
O1 C41 C47 119.4(5) . 3_666 ?
C42 C41 C47 118.8(5) . 3_666 ?
C41 C42 C47 120.3(5) . . ?
C41 C42 C43 121.6(5) . . ?
C47 C42 C43 118.1(5) . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 121.1(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C41 C47 C46 120.7(5) 3_666 . ?
C41 C47 C42 120.9(5) 3_666 . ?
C46 C47 C42 118.4(5) . . ?
C56 C51 C52 113.7(5) . . ?
C56 C51 B1 119.3(5) . . ?
C52 C51 B1 127.1(5) . . ?
F52 C52 C53 115.1(5) . . ?
F52 C52 C51 121.3(5) . . ?
C53 C52 C51 123.6(6) . . ?
F53 C53 C52 120.9(6) . . ?
F53 C53 C54 118.8(6) . . ?
C52 C53 C54 120.4(6) . . ?
F54 C54 C55 120.6(6) . . ?
F54 C54 C53 120.5(6) . . ?
C55 C54 C53 118.9(6) . . ?
F55 C55 C54 120.2(6) . . ?
F55 C55 C56 120.6(6) . . ?
C54 C55 C56 119.2(6) . . ?
F56 C56 C55 116.2(5) . . ?
F56 C56 C51 119.4(5) . . ?
C55 C56 C51 124.3(6) . . ?
C66 C61 C62 112.4(5) . . ?
C66 C61 B1 120.5(5) . . ?
C62 C61 B1 126.7(5) . . ?
F62 C62 C63 114.8(5) . . ?
F62 C62 C61 120.8(5) . . ?
C63 C62 C61 124.3(5) . . ?
F63 C63 C64 119.8(6) . . ?
F63 C63 C62 120.4(5) . . ?
C64 C63 C62 119.9(6) . . ?
F64 C64 C63 120.7(6) . . ?
F64 C64 C65 120.5(6) . . ?
C63 C64 C65 118.7(6) . . ?
F65 C65 C66 120.8(5) . . ?
F65 C65 C64 119.8(5) . . ?
C66 C65 C64 119.4(5) . . ?
F66 C66 C65 115.5(5) . . ?
F66 C66 C61 119.2(5) . . ?
C65 C66 C61 125.3(5) . . ?
C76 C71 C72 113.3(5) . . ?
C76 C71 B1 128.2(5) . . ?
C72 C71 B1 118.5(5) . . ?
F72 C72 C73 115.5(5) . . ?
F72 C72 C71 120.7(5) . . ?
C73 C72 C71 123.8(5) . . ?
F73 C73 C74 120.8(6) . . ?
F73 C73 C72 120.2(6) . . ?
C74 C73 C72 119.0(6) . . ?
F74 C74 C75 119.7(6) . . ?
F74 C74 C73 120.6(6) . . ?
C75 C74 C73 119.6(6) . . ?
F75 C75 C74 120.4(5) . . ?
F75 C75 C76 120.1(6) . . ?
C74 C75 C76 119.5(6) . . ?
F76 C76 C71 120.0(5) . . ?
F76 C76 C75 115.5(5) . . ?
C71 C76 C75 124.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Fe1 C1 C5 -150(2) . . . . ?
C11 Fe1 C1 C5 58.3(5) . . . . ?
C2 Fe1 C1 C5 -117.6(5) . . . . ?
C13 Fe1 C1 C5 177.5(4) . . . . ?
C3 Fe1 C1 C5 -80.0(4) . . . . ?
C14 Fe1 C1 C5 138.6(3) . . . . ?
C15 Fe1 C1 C5 95.3(4) . . . . ?
C4 Fe1 C1 C5 -36.9(3) . . . . ?
C12 Fe1 C1 C2 -32(3) . . . . ?
C11 Fe1 C1 C2 175.9(4) . . . . ?
C13 Fe1 C1 C2 -64.9(5) . . . . ?
C5 Fe1 C1 C2 117.6(5) . . . . ?
C3 Fe1 C1 C2 37.6(3) . . . . ?
C14 Fe1 C1 C2 -103.8(4) . . . . ?
C15 Fe1 C1 C2 -147.1(4) . . . . ?
C4 Fe1 C1 C2 80.7(4) . . . . ?
C12 Fe1 C1 C6 88(3) . . . . ?
C11 Fe1 C1 C6 -63.6(7) . . . . ?
C2 Fe1 C1 C6 120.5(7) . . . . ?
C13 Fe1 C1 C6 55.6(7) . . . . ?
C5 Fe1 C1 C6 -121.9(7) . . . . ?
C3 Fe1 C1 C6 158.1(7) . . . . ?
C14 Fe1 C1 C6 16.7(7) . . . . ?
C15 Fe1 C1 C6 -26.6(7) . . . . ?
C4 Fe1 C1 C6 -158.8(7) . . . . ?
C5 C1 C2 C3 0.6(7) . . . . ?
C6 C1 C2 C3 177.9(6) . . . . ?
Fe1 C1 C2 C3 -60.6(4) . . . . ?
C5 C1 C2 C7 -175.1(6) . . . . ?
C6 C1 C2 C7 2.2(10) . . . . ?
Fe1 C1 C2 C7 123.7(6) . . . . ?
C5 C1 C2 Fe1 61.2(4) . . . . ?
C6 C1 C2 Fe1 -121.5(6) . . . . ?
C12 Fe1 C2 C3 -65.6(5) . . . . ?
C1 Fe1 C2 C3 118.4(5) . . . . ?
C11 Fe1 C2 C3 -35(3) . . . . ?
C13 Fe1 C2 C3 -104.0(4) . . . . ?
C5 Fe1 C2 C3 80.4(4) . . . . ?
C14 Fe1 C2 C3 -147.0(3) . . . . ?
C15 Fe1 C2 C3 177.0(4) . . . . ?
C4 Fe1 C2 C3 37.3(3) . . . . ?
C12 Fe1 C2 C1 176.0(4) . . . . ?
C11 Fe1 C2 C1 -153(2) . . . . ?
C13 Fe1 C2 C1 137.5(4) . . . . ?
C5 Fe1 C2 C1 -38.1(3) . . . . ?
C3 Fe1 C2 C1 -118.4(5) . . . . ?
C14 Fe1 C2 C1 94.5(4) . . . . ?
C15 Fe1 C2 C1 58.6(5) . . . . ?
C4 Fe1 C2 C1 -81.1(4) . . . . ?
C12 Fe1 C2 C7 55.2(7) . . . . ?
C1 Fe1 C2 C7 -120.8(7) . . . . ?
C11 Fe1 C2 C7 86(3) . . . . ?
C13 Fe1 C2 C7 16.8(7) . . . . ?
C5 Fe1 C2 C7 -158.9(7) . . . . ?
C3 Fe1 C2 C7 120.8(7) . . . . ?
C14 Fe1 C2 C7 -26.3(7) . . . . ?
C15 Fe1 C2 C7 -62.2(8) . . . . ?
C4 Fe1 C2 C7 158.1(7) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C7 C2 C3 C4 175.3(6) . . . . ?
Fe1 C2 C3 C4 -60.4(4) . . . . ?
C1 C2 C3 C8 -177.9(6) . . . . ?
C7 C2 C3 C8 -2.2(10) . . . . ?
Fe1 C2 C3 C8 122.1(6) . . . . ?
C1 C2 C3 Fe1 60.0(4) . . . . ?
C7 C2 C3 Fe1 -124.3(6) . . . . ?
C12 Fe1 C3 C2 136.6(4) . . . . ?
C1 Fe1 C3 C2 -38.1(4) . . . . ?
C11 Fe1 C3 C2 175.6(4) . . . . ?
C13 Fe1 C3 C2 93.4(4) . . . . ?
C5 Fe1 C3 C2 -81.6(4) . . . . ?
C14 Fe1 C3 C2 57.7(5) . . . . ?
C15 Fe1 C3 C2 -160(3) . . . . ?
C4 Fe1 C3 C2 -119.0(5) . . . . ?
C12 Fe1 C3 C4 -104.5(4) . . . . ?
C1 Fe1 C3 C4 80.8(4) . . . . ?
C11 Fe1 C3 C4 -65.4(5) . . . . ?
C2 Fe1 C3 C4 119.0(5) . . . . ?
C13 Fe1 C3 C4 -147.7(3) . . . . ?
C5 Fe1 C3 C4 37.4(4) . . . . ?
C14 Fe1 C3 C4 176.6(4) . . . . ?
C15 Fe1 C3 C4 -41(3) . . . . ?
C12 Fe1 C3 C8 15.9(6) . . . . ?
C1 Fe1 C3 C8 -158.8(6) . . . . ?
C11 Fe1 C3 C8 54.9(7) . . . . ?
C2 Fe1 C3 C8 -120.7(7) . . . . ?
C13 Fe1 C3 C8 -27.3(6) . . . . ?
C5 Fe1 C3 C8 157.7(6) . . . . ?
C14 Fe1 C3 C8 -63.0(7) . . . . ?
C15 Fe1 C3 C8 79(3) . . . . ?
C4 Fe1 C3 C8 120.3(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C8 C3 C4 C5 177.6(6) . . . . ?
Fe1 C3 C4 C5 -59.7(4) . . . . ?
C2 C3 C4 C9 -176.1(6) . . . . ?
C8 C3 C4 C9 1.4(10) . . . . ?
Fe1 C3 C4 C9 124.1(6) . . . . ?
C2 C3 C4 Fe1 59.7(4) . . . . ?
C8 C3 C4 Fe1 -122.8(6) . . . . ?
C12 Fe1 C4 C5 -148.1(3) . . . . ?
C1 Fe1 C4 C5 37.2(3) . . . . ?
C11 Fe1 C4 C5 -104.2(4) . . . . ?
C2 Fe1 C4 C5 81.3(4) . . . . ?
C13 Fe1 C4 C5 174.9(4) . . . . ?
C3 Fe1 C4 C5 118.8(5) . . . . ?
C14 Fe1 C4 C5 -35(3) . . . . ?
C15 Fe1 C4 C5 -66.0(5) . . . . ?
C12 Fe1 C4 C3 93.1(4) . . . . ?
C1 Fe1 C4 C3 -81.6(4) . . . . ?
C11 Fe1 C4 C3 137.0(4) . . . . ?
C2 Fe1 C4 C3 -37.5(4) . . . . ?
C13 Fe1 C4 C3 56.1(5) . . . . ?
C5 Fe1 C4 C3 -118.8(5) . . . . ?
C14 Fe1 C4 C3 -154(3) . . . . ?
C15 Fe1 C4 C3 175.2(4) . . . . ?
C12 Fe1 C4 C9 -27.6(6) . . . . ?
C1 Fe1 C4 C9 157.8(6) . . . . ?
C11 Fe1 C4 C9 16.4(6) . . . . ?
C2 Fe1 C4 C9 -158.2(6) . . . . ?
C13 Fe1 C4 C9 -64.5(7) . . . . ?
C5 Fe1 C4 C9 120.6(7) . . . . ?
C3 Fe1 C4 C9 -120.6(7) . . . . ?
C14 Fe1 C4 C9 86(3) . . . . ?
C15 Fe1 C4 C9 54.6(7) . . . . ?
C3 C4 C5 C1 0.3(7) . . . . ?
C9 C4 C5 C1 176.5(6) . . . . ?
Fe1 C4 C5 C1 -59.4(4) . . . . ?
C3 C4 C5 C10 -177.8(6) . . . . ?
C9 C4 C5 C10 -1.6(10) . . . . ?
Fe1 C4 C5 C10 122.5(6) . . . . ?
C3 C4 C5 Fe1 59.7(4) . . . . ?
C9 C4 C5 Fe1 -124.1(6) . . . . ?
C2 C1 C5 C4 -0.5(7) . . . . ?
C6 C1 C5 C4 -177.8(6) . . . . ?
Fe1 C1 C5 C4 60.2(4) . . . . ?
C2 C1 C5 C10 177.6(6) . . . . ?
C6 C1 C5 C10 0.3(10) . . . . ?
Fe1 C1 C5 C10 -121.7(6) . . . . ?
C2 C1 C5 Fe1 -60.7(4) . . . . ?
C6 C1 C5 Fe1 122.0(6) . . . . ?
C12 Fe1 C5 C4 55.8(5) . . . . ?
C1 Fe1 C5 C4 -119.6(5) . . . . ?
C11 Fe1 C5 C4 93.6(4) . . . . ?
C2 Fe1 C5 C4 -81.0(4) . . . . ?
C13 Fe1 C5 C4 -141(3) . . . . ?
C3 Fe1 C5 C4 -37.5(3) . . . . ?
C14 Fe1 C5 C4 176.3(4) . . . . ?
C15 Fe1 C5 C4 137.1(3) . . . . ?
C12 Fe1 C5 C1 175.4(4) . . . . ?
C11 Fe1 C5 C1 -146.8(4) . . . . ?
C2 Fe1 C5 C1 38.6(3) . . . . ?
C13 Fe1 C5 C1 -21(3) . . . . ?
C3 Fe1 C5 C1 82.1(4) . . . . ?
C14 Fe1 C5 C1 -64.1(5) . . . . ?
C15 Fe1 C5 C1 -103.3(4) . . . . ?
C4 Fe1 C5 C1 119.6(5) . . . . ?
C12 Fe1 C5 C10 -66.1(7) . . . . ?
C1 Fe1 C5 C10 118.5(7) . . . . ?
C11 Fe1 C5 C10 -28.3(7) . . . . ?
C2 Fe1 C5 C10 157.1(7) . . . . ?
C13 Fe1 C5 C10 97(3) . . . . ?
C3 Fe1 C5 C10 -159.4(7) . . . . ?
C14 Fe1 C5 C10 54.4(7) . . . . ?
C15 Fe1 C5 C10 15.3(7) . . . . ?
C4 Fe1 C5 C10 -121.9(7) . . . . ?
C12 Fe1 C11 C15 -117.9(5) . . . . ?
C1 Fe1 C11 C15 58.3(5) . . . . ?
C2 Fe1 C11 C15 -152(2) . . . . ?
C13 Fe1 C11 C15 -80.5(4) . . . . ?
C5 Fe1 C11 C15 95.3(4) . . . . ?
C3 Fe1 C11 C15 176.7(3) . . . . ?
C14 Fe1 C11 C15 -37.3(3) . . . . ?
C4 Fe1 C11 C15 138.2(3) . . . . ?
C1 Fe1 C11 C12 176.2(4) . . . . ?
C2 Fe1 C11 C12 -34(3) . . . . ?
C13 Fe1 C11 C12 37.4(3) . . . . ?
C5 Fe1 C11 C12 -146.8(3) . . . . ?
C3 Fe1 C11 C12 -65.4(5) . . . . ?
C14 Fe1 C11 C12 80.6(4) . . . . ?
C15 Fe1 C11 C12 117.9(5) . . . . ?
C4 Fe1 C11 C12 -103.9(4) . . . . ?
C12 Fe1 C11 C16 119.8(7) . . . . ?
C1 Fe1 C11 C16 -64.1(7) . . . . ?
C2 Fe1 C11 C16 86(3) . . . . ?
C13 Fe1 C11 C16 157.1(6) . . . . ?
C5 Fe1 C11 C16 -27.0(6) . . . . ?
C3 Fe1 C11 C16 54.4(7) . . . . ?
C14 Fe1 C11 C16 -159.6(6) . . . . ?
C15 Fe1 C11 C16 -122.4(7) . . . . ?
C4 Fe1 C11 C16 15.8(6) . . . . ?
C15 C11 C12 C13 1.1(7) . . . . ?
C16 C11 C12 C13 179.7(6) . . . . ?
Fe1 C11 C12 C13 -60.2(4) . . . . ?
C15 C11 C12 C17 -176.3(6) . . . . ?
C16 C11 C12 C17 2.4(10) . . . . ?
Fe1 C11 C12 C17 122.4(6) . . . . ?
C15 C11 C12 Fe1 61.3(4) . . . . ?
C16 C11 C12 Fe1 -120.0(6) . . . . ?
C1 Fe1 C12 C13 -36(3) . . . . ?
C11 Fe1 C12 C13 119.0(5) . . . . ?
C2 Fe1 C12 C13 -65.2(5) . . . . ?
C5 Fe1 C12 C13 177.9(4) . . . . ?
C3 Fe1 C12 C13 -103.8(4) . . . . ?
C14 Fe1 C12 C13 37.7(3) . . . . ?
C15 Fe1 C12 C13 81.1(4) . . . . ?
C4 Fe1 C12 C13 -146.7(3) . . . . ?
C1 Fe1 C12 C11 -155(2) . . . . ?
C2 Fe1 C12 C11 175.8(4) . . . . ?
C13 Fe1 C12 C11 -119.0(5) . . . . ?
C5 Fe1 C12 C11 58.9(5) . . . . ?
C3 Fe1 C12 C11 137.2(4) . . . . ?
C14 Fe1 C12 C11 -81.3(4) . . . . ?
C15 Fe1 C12 C11 -37.9(3) . . . . ?
C4 Fe1 C12 C11 94.3(4) . . . . ?
C1 Fe1 C12 C17 85(3) . . . . ?
C11 Fe1 C12 C17 -119.8(7) . . . . ?
C2 Fe1 C12 C17 56.0(7) . . . . ?
C13 Fe1 C12 C17 121.2(7) . . . . ?
C5 Fe1 C12 C17 -61.0(7) . . . . ?
C3 Fe1 C12 C17 17.4(6) . . . . ?
C14 Fe1 C12 C17 158.9(6) . . . . ?
C15 Fe1 C12 C17 -157.7(6) . . . . ?
C4 Fe1 C12 C17 -25.5(6) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C17 C12 C13 C14 176.5(6) . . . . ?
Fe1 C12 C13 C14 -60.8(4) . . . . ?
C11 C12 C13 C18 -179.5(6) . . . . ?
C17 C12 C13 C18 -2.2(10) . . . . ?
Fe1 C12 C13 C18 120.5(6) . . . . ?
C11 C12 C13 Fe1 60.0(4) . . . . ?
C17 C12 C13 Fe1 -122.7(6) . . . . ?
C1 Fe1 C13 C12 175.6(4) . . . . ?
C11 Fe1 C13 C12 -37.8(4) . . . . ?
C2 Fe1 C13 C12 136.8(4) . . . . ?
C5 Fe1 C13 C12 -165(3) . . . . ?
C3 Fe1 C13 C12 93.7(4) . . . . ?
C14 Fe1 C13 C12 -118.4(5) . . . . ?
C15 Fe1 C13 C12 -81.0(4) . . . . ?
C4 Fe1 C13 C12 58.2(5) . . . . ?
C12 Fe1 C13 C14 118.4(5) . . . . ?
C1 Fe1 C13 C14 -66.0(5) . . . . ?
C11 Fe1 C13 C14 80.6(4) . . . . ?
C2 Fe1 C13 C14 -104.8(4) . . . . ?
C5 Fe1 C13 C14 -46(3) . . . . ?
C3 Fe1 C13 C14 -147.9(3) . . . . ?
C15 Fe1 C13 C14 37.3(3) . . . . ?
C4 Fe1 C13 C14 176.5(4) . . . . ?
C12 Fe1 C13 C18 -120.5(7) . . . . ?
C1 Fe1 C13 C18 55.1(7) . . . . ?
C11 Fe1 C13 C18 -158.2(6) . . . . ?
C2 Fe1 C13 C18 16.3(6) . . . . ?
C5 Fe1 C13 C18 75(3) . . . . ?
C3 Fe1 C13 C18 -26.7(6) . . . . ?
C14 Fe1 C13 C18 121.2(7) . . . . ?
C15 Fe1 C13 C18 158.5(6) . . . . ?
C4 Fe1 C13 C18 -62.3(7) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C18 C13 C14 C15 178.9(6) . . . . ?
Fe1 C13 C14 C15 -59.9(4) . . . . ?
C12 C13 C14 C19 -178.1(6) . . . . ?
C18 C13 C14 C19 0.6(10) . . . . ?
Fe1 C13 C14 C19 121.7(6) . . . . ?
C12 C13 C14 Fe1 60.1(4) . . . . ?
C18 C13 C14 Fe1 -121.1(6) . . . . ?
C12 Fe1 C14 C13 -37.9(3) . . . . ?
C1 Fe1 C14 C13 136.7(3) . . . . ?
C11 Fe1 C14 C13 -81.9(4) . . . . ?
C2 Fe1 C14 C13 92.7(4) . . . . ?
C5 Fe1 C14 C13 175.0(4) . . . . ?
C3 Fe1 C14 C13 56.1(5) . . . . ?
C15 Fe1 C14 C13 -119.1(5) . . . . ?
C4 Fe1 C14 C13 -153(3) . . . . ?
C12 Fe1 C14 C15 81.3(4) . . . . ?
C1 Fe1 C14 C15 -104.2(4) . . . . ?
C11 Fe1 C14 C15 37.3(3) . . . . ?
C2 Fe1 C14 C15 -148.1(3) . . . . ?
C13 Fe1 C14 C15 119.1(5) . . . . ?
C5 Fe1 C14 C15 -65.9(5) . . . . ?
C3 Fe1 C14 C15 175.2(4) . . . . ?
C4 Fe1 C14 C15 -34(3) . . . . ?
C12 Fe1 C14 C19 -158.1(6) . . . . ?
C1 Fe1 C14 C19 16.5(6) . . . . ?
C11 Fe1 C14 C19 157.9(6) . . . . ?
C2 Fe1 C14 C19 -27.5(6) . . . . ?
C13 Fe1 C14 C19 -120.2(7) . . . . ?
C5 Fe1 C14 C19 54.8(7) . . . . ?
C3 Fe1 C14 C19 -64.2(7) . . . . ?
C15 Fe1 C14 C19 120.6(7) . . . . ?
C4 Fe1 C14 C19 87(3) . . . . ?
C12 C11 C15 C14 -0.9(7) . . . . ?
C16 C11 C15 C14 -179.6(6) . . . . ?
Fe1 C11 C15 C14 59.5(4) . . . . ?
C12 C11 C15 C20 176.9(6) . . . . ?
C16 C11 C15 C20 -1.7(10) . . . . ?
Fe1 C11 C15 C20 -122.7(6) . . . . ?
C12 C11 C15 Fe1 -60.4(4) . . . . ?
C16 C11 C15 Fe1 120.9(6) . . . . ?
C13 C14 C15 C11 0.5(7) . . . . ?
C19 C14 C15 C11 178.8(6) . . . . ?
Fe1 C14 C15 C11 -59.0(4) . . . . ?
C13 C14 C15 C20 -177.4(6) . . . . ?
C19 C14 C15 C20 1.0(10) . . . . ?
Fe1 C14 C15 C20 123.2(6) . . . . ?
C13 C14 C15 Fe1 59.5(4) . . . . ?
C19 C14 C15 Fe1 -122.2(6) . . . . ?
C12 Fe1 C15 C11 38.5(3) . . . . ?
C1 Fe1 C15 C11 -146.7(3) . . . . ?
C2 Fe1 C15 C11 175.6(4) . . . . ?
C13 Fe1 C15 C11 82.0(4) . . . . ?
C5 Fe1 C15 C11 -103.1(4) . . . . ?
C3 Fe1 C15 C11 -27(3) . . . . ?
C14 Fe1 C15 C11 119.3(5) . . . . ?
C4 Fe1 C15 C11 -64.3(5) . . . . ?
C12 Fe1 C15 C14 -80.8(4) . . . . ?
C1 Fe1 C15 C14 94.0(4) . . . . ?
C11 Fe1 C15 C14 -119.3(5) . . . . ?
C2 Fe1 C15 C14 56.3(5) . . . . ?
C13 Fe1 C15 C14 -37.3(3) . . . . ?
C5 Fe1 C15 C14 137.6(3) . . . . ?
C3 Fe1 C15 C14 -146(3) . . . . ?
C4 Fe1 C15 C14 176.4(4) . . . . ?
C12 Fe1 C15 C20 158.1(7) . . . . ?
C1 Fe1 C15 C20 -27.1(7) . . . . ?
C11 Fe1 C15 C20 119.7(7) . . . . ?
C2 Fe1 C15 C20 -64.7(8) . . . . ?
C13 Fe1 C15 C20 -158.4(7) . . . . ?
C5 Fe1 C15 C20 16.6(7) . . . . ?
C3 Fe1 C15 C20 93(3) . . . . ?
C14 Fe1 C15 C20 -121.0(7) . . . . ?
C4 Fe1 C15 C20 55.4(7) . . . . ?
C61 B1 O1 C41 -15.4(7) . . . . ?
C51 B1 O1 C41 -138.4(5) . . . . ?
C71 B1 O1 C41 108.2(6) . . . . ?
B1 O1 C41 C42 75.5(7) . . . . ?
B1 O1 C41 C47 -109.5(6) . . . 3_666 ?
O1 C41 C42 C47 177.7(5) . . . . ?
C47 C41 C42 C47 2.7(9) 3_666 . . . ?
O1 C41 C42 C43 -0.5(8) . . . . ?
C47 C41 C42 C43 -175.6(5) 3_666 . . . ?
C41 C42 C43 C44 -178.5(6) . . . . ?
C47 C42 C43 C44 3.2(8) . . . . ?
C42 C43 C44 C45 -1.6(9) . . . . ?
C43 C44 C45 C46 -0.6(10) . . . . ?
C44 C45 C46 C47 1.1(10) . . . . ?
C45 C46 C47 C41 -177.7(6) . . . 3_666 ?
C45 C46 C47 C42 0.7(9) . . . . ?
C41 C42 C47 C41 -2.7(9) . . . 3_666 ?
C43 C42 C47 C41 175.6(5) . . . 3_666 ?
C41 C42 C47 C46 178.9(5) . . . . ?
C43 C42 C47 C46 -2.8(8) . . . . ?
O1 B1 C51 C56 -172.4(5) . . . . ?
C61 B1 C51 C56 66.6(7) . . . . ?
C71 B1 C51 C56 -57.4(7) . . . . ?
O1 B1 C51 C52 7.1(8) . . . . ?
C61 B1 C51 C52 -113.9(6) . . . . ?
C71 B1 C51 C52 122.1(6) . . . . ?
C56 C51 C52 F52 179.3(5) . . . . ?
B1 C51 C52 F52 -0.3(9) . . . . ?
C56 C51 C52 C53 -1.5(9) . . . . ?
B1 C51 C52 C53 179.0(6) . . . . ?
F52 C52 C53 F53 -0.7(9) . . . . ?
C51 C52 C53 F53 -180.0(5) . . . . ?
F52 C52 C53 C54 179.7(6) . . . . ?
C51 C52 C53 C54 0.4(10) . . . . ?
F53 C53 C54 F54 -0.1(10) . . . . ?
C52 C53 C54 F54 179.6(6) . . . . ?
F53 C53 C54 C55 -179.0(6) . . . . ?
C52 C53 C54 C55 0.7(10) . . . . ?
F54 C54 C55 F55 1.9(11) . . . . ?
C53 C54 C55 F55 -179.3(6) . . . . ?
F54 C54 C55 C56 -179.4(6) . . . . ?
C53 C54 C55 C56 -0.5(10) . . . . ?
F55 C55 C56 F56 2.1(10) . . . . ?
C54 C55 C56 F56 -176.7(6) . . . . ?
F55 C55 C56 C51 178.0(6) . . . . ?
C54 C55 C56 C51 -0.8(11) . . . . ?
C52 C51 C56 F56 177.5(5) . . . . ?
B1 C51 C56 F56 -2.9(8) . . . . ?
C52 C51 C56 C55 1.7(9) . . . . ?
B1 C51 C56 C55 -178.7(6) . . . . ?
O1 B1 C61 C66 66.5(7) . . . . ?
C51 B1 C61 C66 -173.2(5) . . . . ?
C71 B1 C61 C66 -53.8(7) . . . . ?
O1 B1 C61 C62 -105.5(6) . . . . ?
C51 B1 C61 C62 14.8(8) . . . . ?
C71 B1 C61 C62 134.2(6) . . . . ?
C66 C61 C62 F62 179.7(5) . . . . ?
B1 C61 C62 F62 -7.7(9) . . . . ?
C66 C61 C62 C63 -2.2(9) . . . . ?
B1 C61 C62 C63 170.3(6) . . . . ?
F62 C62 C63 F63 -1.3(9) . . . . ?
C61 C62 C63 F63 -179.5(6) . . . . ?
F62 C62 C63 C64 179.3(6) . . . . ?
C61 C62 C63 C64 1.2(10) . . . . ?
F63 C63 C64 F64 0.1(10) . . . . ?
C62 C63 C64 F64 179.5(6) . . . . ?
F63 C63 C64 C65 -179.0(6) . . . . ?
C62 C63 C64 C65 0.3(10) . . . . ?
F64 C64 C65 F65 -0.9(10) . . . . ?
C63 C64 C65 F65 178.3(6) . . . . ?
F64 C64 C65 C66 -179.7(6) . . . . ?
C63 C64 C65 C66 -0.5(10) . . . . ?
F65 C65 C66 F66 2.1(9) . . . . ?
C64 C65 C66 F66 -179.1(6) . . . . ?
F65 C65 C66 C61 -179.5(6) . . . . ?
C64 C65 C66 C61 -0.8(10) . . . . ?
C62 C61 C66 F66 -179.7(5) . . . . ?
B1 C61 C66 F66 7.2(8) . . . . ?
C62 C61 C66 C65 2.0(9) . . . . ?
B1 C61 C66 C65 -171.0(6) . . . . ?
O1 B1 C71 C76 -135.7(6) . . . . ?
C61 B1 C71 C76 -14.5(8) . . . . ?
C51 B1 C71 C76 109.0(6) . . . . ?
O1 B1 C71 C72 45.1(6) . . . . ?
C61 B1 C71 C72 166.3(5) . . . . ?
C51 B1 C71 C72 -70.2(6) . . . . ?
C76 C71 C72 F72 -175.6(5) . . . . ?
B1 C71 C72 F72 3.7(8) . . . . ?
C76 C71 C72 C73 4.4(8) . . . . ?
B1 C71 C72 C73 -176.3(5) . . . . ?
F72 C72 C73 F73 -2.1(8) . . . . ?
C71 C72 C73 F73 178.0(5) . . . . ?
F72 C72 C73 C74 177.9(5) . . . . ?
C71 C72 C73 C74 -2.0(9) . . . . ?
F73 C73 C74 F74 -1.9(9) . . . . ?
C72 C73 C74 F74 178.1(5) . . . . ?
F73 C73 C74 C75 179.5(5) . . . . ?
C72 C73 C74 C75 -0.5(9) . . . . ?
F74 C74 C75 F75 1.7(9) . . . . ?
C73 C74 C75 F75 -179.6(5) . . . . ?
F74 C74 C75 C76 -178.3(5) . . . . ?
C73 C74 C75 C76 0.4(9) . . . . ?
C72 C71 C76 F76 177.6(5) . . . . ?
B1 C71 C76 F76 -1.6(9) . . . . ?
C72 C71 C76 C75 -4.6(8) . . . . ?
B1 C71 C76 C75 176.2(5) . . . . ?
F75 C75 C76 F76 0.3(8) . . . . ?
C74 C75 C76 F76 -179.7(5) . . . . ?
F75 C75 C76 C71 -177.6(5) . . . . ?
C74 C75 C76 C71 2.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_erk9094
_database_code_depnum_ccdc_archive 'CCDC 1822879'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H22 B2 F30 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1288.31

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8064(3)
_cell_length_b                   14.9813(4)
_cell_length_c                   15.3306(4)
_cell_angle_alpha                91.992(2)
_cell_angle_beta                 103.172(2)
_cell_angle_gamma                108.4960(10)
_cell_volume                     2487.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.1316
_cell_measurement_theta_max      66.8045
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.042
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1278

_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            37379
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_full        66.85
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_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.
;

_reflns_number_total             8746
_reflns_number_gt                6137
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1061
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         8746
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.5865P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.4385(4) 0.6516(3) 0.1825(3) 0.0186(8) Uani d . . . 1 . .
C C1 0.9745(4) 0.3295(3) 0.3516(2) 0.0267(8) Uani d . . . 1 . .
N N1 0.9394(3) 0.3999(2) 0.28970(19) 0.0230(6) Uani d . . . 1 . .
O O1 0.3837(2) 0.57362(15) 0.10192(15) 0.0190(5) Uani d . . . 1 . .
B B2 0.7136(4) 0.9455(3) 0.7013(3) 0.0183(8) Uani d . . . 1 . .
C C2 0.9127(4) 0.2296(2) 0.3010(2) 0.0286(8) Uani d . . . 1 . .
H H2A 0.9509 0.1864 0.3339 0.034 Uiso calc U . R 1 . .
H H2B 0.8244 0.2076 0.3014 0.034 Uiso calc U . R 1 . .
O O2 0.6314(2) 1.00542(15) 0.67044(15) 0.0214(5) Uani d . . . 1 . .
C C3 0.9221(4) 0.2224(2) 0.2042(2) 0.0267(8) Uani d . . . 1 . .
H H3A 0.8798 0.1561 0.176 0.032 Uiso calc U . R 1 . .
H H3B 1.0099 0.2403 0.2031 0.032 Uiso calc U . R 1 . .
O O3 0.9272(3) 0.46797(19) 0.32410(19) 0.0454(8) Uani d . . . 1 . .
C C4 0.8639(3) 0.2869(2) 0.1506(2) 0.0266(8) Uani d . . . 1 . .
H H4A 0.7753 0.2667 0.1499 0.032 Uiso calc U . R 1 . .
H H4B 0.8696 0.2793 0.0875 0.032 Uiso calc U . R 1 . .
C C5 0.9237(3) 0.3916(2) 0.1877(2) 0.0211(7) Uani d . . . 1 . .
C C6 1.1168(4) 0.3619(3) 0.3742(3) 0.0372(10) Uani d . . . 1 . .
H H6A 1.1472 0.3319 0.426 0.056 Uiso calc U . R 1 . .
H H6B 1.1506 0.431 0.3889 0.056 Uiso calc U . R 1 . .
H H6C 1.1429 0.3435 0.3221 0.056 Uiso calc U . R 1 . .
C C7 0.9319(4) 0.3400(3) 0.4367(3) 0.0433(11) Uani d . . . 1 . .
H H7A 0.8433 0.3302 0.4204 0.065 Uiso calc U . R 1 . .
H H7B 0.9771 0.4037 0.4686 0.065 Uiso calc U . R 1 . .
H H7C 0.9479 0.2927 0.4759 0.065 Uiso calc U . R 1 . .
C C8 1.0550(3) 0.4327(3) 0.1739(3) 0.0334(9) Uani d . . . 1 . .
H H8A 1.0498 0.4426 0.1105 0.05 Uiso calc U . R 1 . .
H H8B 1.0997 0.3882 0.1905 0.05 Uiso calc U . R 1 . .
H H8C 1.0989 0.4933 0.212 0.05 Uiso calc U . R 1 . .
C C9 0.8461(3) 0.4515(2) 0.1485(2) 0.0256(8) Uani d . . . 1 . .
H H9A 0.8294 0.4437 0.0826 0.038 Uiso calc U . R 1 . .
H H9B 0.8911 0.5183 0.1714 0.038 Uiso calc U . R 1 . .
H H9C 0.768 0.4311 0.1662 0.038 Uiso calc U . R 1 . .
C C11 0.5194(3) 0.6067(2) 0.2594(2) 0.0184(7) Uani d . . . 1 . .
C C12 0.6472(3) 0.6324(2) 0.2849(2) 0.0215(7) Uani d . . . 1 . .
F F12 0.71838(17) 0.70465(13) 0.25061(13) 0.0238(4) Uani d . . . 1 . .
C C13 0.7104(3) 0.5868(2) 0.3449(3) 0.0264(8) Uani d . . . 1 . .
F F13 0.83466(19) 0.61510(14) 0.36630(14) 0.0328(5) Uani d . . . 1 . .
C C14 0.6458(4) 0.5131(2) 0.3840(2) 0.0282(8) Uani d . . . 1 . .
F F14 0.7069(2) 0.46864(15) 0.44289(15) 0.0403(6) Uani d . . . 1 . .
C C15 0.5201(4) 0.4852(2) 0.3624(2) 0.0274(8) Uani d . . . 1 . .
F F15 0.4545(2) 0.41295(14) 0.40018(15) 0.0395(6) Uani d . . . 1 . .
C C16 0.4602(3) 0.5304(2) 0.3005(2) 0.0224(8) Uani d . . . 1 . .
F F16 0.33548(18) 0.49635(13) 0.28004(14) 0.0279(5) Uani d . . . 1 . .
C C21 0.5106(3) 0.7560(2) 0.1557(2) 0.0217(8) Uani d . . . 1 . .
C C22 0.5707(3) 0.8307(2) 0.2237(3) 0.0243(8) Uani d . . . 1 . .
F F22 0.57976(19) 0.81364(13) 0.31088(14) 0.0301(5) Uani d . . . 1 . .
C C23 0.6209(4) 0.9235(2) 0.2092(3) 0.0360(10) Uani d . . . 1 . .
F F23 0.6766(2) 0.99286(14) 0.27961(19) 0.0500(7) Uani d . . . 1 . .
C C24 0.6134(4) 0.9456(3) 0.1231(3) 0.0426(11) Uani d . . . 1 . .
F F24 0.6619(2) 1.03597(16) 0.1074(2) 0.0684(9) Uani d . . . 1 . .
C C25 0.5556(4) 0.8754(3) 0.0521(3) 0.0384(10) Uani d . . . 1 . .
F F25 0.5488(3) 0.89501(19) -0.03312(19) 0.0586(8) Uani d . . . 1 . .
C C26 0.5052(3) 0.7831(2) 0.0700(3) 0.0277(8) Uani d . . . 1 . .
F F26 0.4472(2) 0.71775(15) -0.00447(14) 0.0339(5) Uani d . . . 1 . .
C C31 0.3173(3) 0.6657(2) 0.2093(2) 0.0200(7) Uani d . . . 1 . .
C C32 0.3023(3) 0.6789(2) 0.2953(2) 0.0236(8) Uani d . . . 1 . .
F F32 0.39015(19) 0.67711(14) 0.36885(13) 0.0298(5) Uani d . . . 1 . .
C C33 0.2000(4) 0.6937(2) 0.3139(3) 0.0300(9) Uani d . . . 1 . .
F F33 0.1924(2) 0.70409(16) 0.39996(15) 0.0419(6) Uani d . . . 1 . .
C C34 0.1058(3) 0.6978(2) 0.2447(3) 0.0291(9) Uani d . . . 1 . .
F F34 0.0045(2) 0.71081(15) 0.26048(17) 0.0428(6) Uani d . . . 1 . .
C C35 0.1153(3) 0.6864(2) 0.1579(3) 0.0268(8) Uani d . . . 1 . .
F F35 0.02231(19) 0.68655(15) 0.08766(16) 0.0373(5) Uani d . . . 1 . .
C C36 0.2194(3) 0.6721(2) 0.1427(2) 0.0241(8) Uani d . . . 1 . .
F F36 0.22230(19) 0.66386(15) 0.05478(13) 0.0303(5) Uani d . . . 1 . .
C C41 0.4437(3) 0.5407(2) 0.0543(2) 0.0181(7) Uani d . . . 1 . .
C C42 0.3735(3) 0.4589(2) -0.0085(2) 0.0181(7) Uani d . . . 1 . .
H H42 0.2874 0.4317 -0.0139 0.022 Uiso calc U . R 1 . .
C C43 0.4274(3) 0.4188(2) -0.0612(2) 0.0178(7) Uani d . . . 1 . .
H H43 0.3791 0.364 -0.1025 0.021 Uiso calc U . R 1 . .
C C51 0.8124(3) 1.0079(2) 0.7922(2) 0.0205(7) Uani d . . . 1 . .
C C52 0.9393(3) 1.0245(3) 0.8145(2) 0.0268(8) Uani d . . . 1 . .
F F52 0.99087(19) 0.98816(16) 0.75800(14) 0.0352(5) Uani d . . . 1 . .
C C53 1.0186(4) 1.0751(3) 0.8940(3) 0.0370(10) Uani d . . . 1 . .
F F53 1.1400(2) 1.0882(2) 0.91115(18) 0.0587(7) Uani d . . . 1 . .
C C54 0.9731(4) 1.1130(3) 0.9553(3) 0.0425(11) Uani d . . . 1 . .
F F54 1.0494(3) 1.16541(19) 1.03202(17) 0.0659(8) Uani d . . . 1 . .
C C55 0.8498(4) 1.0996(3) 0.9359(3) 0.0354(10) Uani d . . . 1 . .
F F55 0.8030(3) 1.13686(17) 0.99585(16) 0.0575(7) Uani d . . . 1 . .
C C56 0.7724(4) 1.0470(2) 0.8580(2) 0.0258(8) Uani d . . . 1 . .
F F56 0.6511(2) 1.03392(15) 0.84566(14) 0.0335(5) Uani d . . . 1 . .
C C61 0.6349(3) 0.8455(2) 0.7315(2) 0.0198(7) Uani d . . . 1 . .
C C62 0.6984(3) 0.7900(2) 0.7770(2) 0.0189(7) Uani d . . . 1 . .
F F62 0.82119(17) 0.81545(13) 0.78591(13) 0.0253(5) Uani d . . . 1 . .
C C63 0.6456(3) 0.7091(2) 0.8129(2) 0.0217(8) Uani d . . . 1 . .
F F63 0.71416(18) 0.65997(13) 0.85638(14) 0.0284(5) Uani d . . . 1 . .
C C64 0.5194(3) 0.6767(2) 0.8014(2) 0.0241(8) Uani d . . . 1 . .
F F64 0.46312(19) 0.59689(13) 0.83383(14) 0.0292(5) Uani d . . . 1 . .
C C65 0.4518(3) 0.7274(2) 0.7548(3) 0.0257(8) Uani d . . . 1 . .
F F65 0.32716(19) 0.69399(16) 0.74028(17) 0.0421(6) Uani d . . . 1 . .
C C66 0.5090(3) 0.8104(2) 0.7230(2) 0.0243(8) Uani d . . . 1 . .
F F66 0.43256(19) 0.85549(15) 0.68182(16) 0.0361(6) Uani d . . . 1 . .
C C71 0.7753(3) 0.9366(2) 0.6176(2) 0.0184(7) Uani d . . . 1 . .
C C72 0.8275(3) 1.0179(2) 0.5800(2) 0.0227(8) Uani d . . . 1 . .
F F72 0.84511(19) 1.10390(13) 0.62251(14) 0.0298(5) Uani d . . . 1 . .
C C73 0.8599(3) 1.0182(2) 0.4997(2) 0.0245(8) Uani d . . . 1 . .
F F73 0.9067(2) 1.10074(14) 0.46666(15) 0.0368(5) Uani d . . . 1 . .
C C74 0.8467(3) 0.9337(3) 0.4531(2) 0.0274(8) Uani d . . . 1 . .
F F74 0.8795(2) 0.93207(16) 0.37510(14) 0.0382(5) Uani d . . . 1 . .
C C75 0.8019(3) 0.8520(2) 0.4889(2) 0.0250(8) Uani d . . . 1 . .
F F75 0.7913(2) 0.76833(14) 0.44633(14) 0.0358(5) Uani d . . . 1 . .
C C76 0.7664(3) 0.8539(2) 0.5688(2) 0.0215(7) Uani d . . . 1 . .
F F76 0.71387(19) 0.76859(12) 0.59488(13) 0.0271(5) Uani d . . . 1 . .
C C81 0.5654(3) 0.9987(2) 0.5883(2) 0.0195(7) Uani d . . . 1 . .
C C82 0.5385(3) 1.0816(2) 0.5608(2) 0.0199(7) Uani d . . . 1 . .
H H82 0.5635 1.1361 0.6035 0.024 Uiso calc U . R 1 . .
C C83 0.4783(3) 1.0837(2) 0.4755(2) 0.0209(7) Uani d . . . 1 . .
H H83 0.4648 1.1403 0.4577 0.025 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.539(4) ?
B1 C21 . 1.643(5) ?
B1 C11 . 1.645(5) ?
B1 C31 . 1.646(5) ?
C1 C7 . 1.521(5) ?
C1 C2 . 1.530(5) ?
C1 N1 . 1.534(4) ?
C1 C6 . 1.544(5) ?
N1 O3 . 1.195(3) ?
N1 C5 . 1.528(4) ?
O1 C41 . 1.307(4) ?
B2 O2 . 1.532(4) ?
B2 C51 . 1.629(5) ?
B2 C71 . 1.634(5) ?
B2 C61 . 1.638(5) ?
C2 C3 . 1.516(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
O2 C81 . 1.303(4) ?
C3 C4 . 1.517(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.527(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C9 . 1.521(4) ?
C5 C8 . 1.543(5) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C11 C12 . 1.389(5) ?
C11 C16 . 1.391(5) ?
C12 F12 . 1.348(4) ?
C12 C13 . 1.387(5) ?
C13 F13 . 1.347(4) ?
C13 C14 . 1.372(5) ?
C14 F14 . 1.351(4) ?
C14 C15 . 1.364(5) ?
C15 F15 . 1.351(4) ?
C15 C16 . 1.378(5) ?
C16 F16 . 1.353(4) ?
C21 C26 . 1.382(5) ?
C21 C22 . 1.386(5) ?
C22 F22 . 1.355(4) ?
C22 C23 . 1.376(5) ?
C23 F23 . 1.357(5) ?
C23 C24 . 1.363(6) ?
C24 F24 . 1.346(4) ?
C24 C25 . 1.372(6) ?
C25 F25 . 1.340(5) ?
C25 C26 . 1.385(5) ?
C26 F26 . 1.368(4) ?
C31 C32 . 1.387(5) ?
C31 C36 . 1.388(5) ?
C32 F32 . 1.355(4) ?
C32 C33 . 1.382(5) ?
C33 F33 . 1.349(4) ?
C33 C34 . 1.370(6) ?
C34 F34 . 1.343(4) ?
C34 C35 . 1.371(5) ?
C35 F35 . 1.352(4) ?
C35 C36 . 1.379(5) ?
C36 F36 . 1.359(4) ?
C41 C42 . 1.424(5) ?
C41 C43 2_665 1.425(5) ?
C42 C43 . 1.364(4) ?
C42 H42 . 0.95 ?
C43 C41 2_665 1.425(5) ?
C43 H43 . 0.95 ?
C51 C56 . 1.391(5) ?
C51 C52 . 1.395(5) ?
C52 F52 . 1.355(4) ?
C52 C53 . 1.380(5) ?
C53 F53 . 1.345(5) ?
C53 C54 . 1.373(6) ?
C54 F54 . 1.347(5) ?
C54 C55 . 1.364(6) ?
C55 F55 . 1.361(4) ?
C55 C56 . 1.366(5) ?
C56 F56 . 1.349(4) ?
C61 C66 . 1.383(5) ?
C61 C62 . 1.392(4) ?
C62 F62 . 1.349(4) ?
C62 C63 . 1.373(5) ?
C63 F63 . 1.344(4) ?
C63 C64 . 1.379(5) ?
C64 F64 . 1.344(4) ?
C64 C65 . 1.374(5) ?
C65 F65 . 1.357(4) ?
C65 C66 . 1.379(5) ?
C66 F66 . 1.351(4) ?
C71 C76 . 1.388(5) ?
C71 C72 . 1.390(5) ?
C72 F72 . 1.355(4) ?
C72 C73 . 1.369(5) ?
C73 F73 . 1.352(4) ?
C73 C74 . 1.378(5) ?
C74 F74 . 1.339(4) ?
C74 C75 . 1.360(5) ?
C75 F75 . 1.349(4) ?
C75 C76 . 1.383(5) ?
C76 F76 . 1.351(4) ?
C81 C83 2_676 1.424(5) ?
C81 C82 . 1.430(4) ?
C82 C83 . 1.346(5) ?
C82 H82 . 0.95 ?
C83 C81 2_676 1.424(5) ?
C83 H83 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C21 . . 113.4(3) ?
O1 B1 C11 . . 103.9(2) ?
C21 B1 C11 . . 117.1(3) ?
O1 B1 C31 . . 104.5(3) ?
C21 B1 C31 . . 103.6(3) ?
C11 B1 C31 . . 113.9(3) ?
C7 C1 C2 . . 112.3(3) ?
C7 C1 N1 . . 107.6(3) ?
C2 C1 N1 . . 108.5(3) ?
C7 C1 C6 . . 110.1(3) ?
C2 C1 C6 . . 113.1(3) ?
N1 C1 C6 . . 104.9(3) ?
O3 N1 C5 . . 117.5(3) ?
O3 N1 C1 . . 117.6(3) ?
C5 N1 C1 . . 124.9(3) ?
C41 O1 B1 . . 127.5(3) ?
O2 B2 C51 . . 103.7(3) ?
O2 B2 C71 . . 104.6(3) ?
C51 B2 C71 . . 113.7(3) ?
O2 B2 C61 . . 110.9(3) ?
C51 B2 C61 . . 107.0(3) ?
C71 B2 C61 . . 116.1(3) ?
C3 C2 C1 . . 114.3(3) ?
C3 C2 H2A . . 108.7 ?
C1 C2 H2A . . 108.7 ?
C3 C2 H2B . . 108.7 ?
C1 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
C81 O2 B2 . . 124.5(3) ?
C2 C3 C4 . . 110.8(3) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 113.8(3) ?
C3 C4 H4A . . 108.8 ?
C5 C4 H4A . . 108.8 ?
C3 C4 H4B . . 108.8 ?
C5 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
C9 C5 C4 . . 112.9(3) ?
C9 C5 N1 . . 107.8(3) ?
C4 C5 N1 . . 108.3(3) ?
C9 C5 C8 . . 110.3(3) ?
C4 C5 C8 . . 111.5(3) ?
N1 C5 C8 . . 105.7(3) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C1 C7 H7A . . 109.5 ?
C1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 H9A . . 109.5 ?
C5 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C5 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C12 C11 C16 . . 113.3(3) ?
C12 C11 B1 . . 126.2(3) ?
C16 C11 B1 . . 120.3(3) ?
F12 C12 C13 . . 115.4(3) ?
F12 C12 C11 . . 120.7(3) ?
C13 C12 C11 . . 123.8(3) ?
F13 C13 C14 . . 119.6(3) ?
F13 C13 C12 . . 120.8(3) ?
C14 C13 C12 . . 119.6(3) ?
F14 C14 C15 . . 120.8(3) ?
F14 C14 C13 . . 120.0(3) ?
C15 C14 C13 . . 119.2(3) ?
F15 C15 C14 . . 120.3(3) ?
F15 C15 C16 . . 120.1(3) ?
C14 C15 C16 . . 119.5(3) ?
F16 C16 C15 . . 116.0(3) ?
F16 C16 C11 . . 119.5(3) ?
C15 C16 C11 . . 124.5(3) ?
C26 C21 C22 . . 113.6(3) ?
C26 C21 B1 . . 127.1(3) ?
C22 C21 B1 . . 118.7(3) ?
F22 C22 C23 . . 116.4(3) ?
F22 C22 C21 . . 119.3(3) ?
C23 C22 C21 . . 124.3(4) ?
F23 C23 C24 . . 120.0(3) ?
F23 C23 C22 . . 120.7(4) ?
C24 C23 C22 . . 119.3(4) ?
F24 C24 C23 . . 120.3(4) ?
F24 C24 C25 . . 119.9(4) ?
C23 C24 C25 . . 119.8(4) ?
F25 C25 C24 . . 120.9(4) ?
F25 C25 C26 . . 120.3(4) ?
C24 C25 C26 . . 118.8(4) ?
F26 C26 C21 . . 120.7(3) ?
F26 C26 C25 . . 115.1(3) ?
C21 C26 C25 . . 124.2(4) ?
C32 C31 C36 . . 112.4(3) ?
C32 C31 B1 . . 127.0(3) ?
C36 C31 B1 . . 120.5(3) ?
F32 C32 C33 . . 114.8(3) ?
F32 C32 C31 . . 120.7(3) ?
C33 C32 C31 . . 124.5(3) ?
F33 C33 C34 . . 119.8(3) ?
F33 C33 C32 . . 120.4(4) ?
C34 C33 C32 . . 119.8(3) ?
F34 C34 C33 . . 121.3(3) ?
F34 C34 C35 . . 120.0(4) ?
C33 C34 C35 . . 118.7(3) ?
F35 C35 C34 . . 120.4(3) ?
F35 C35 C36 . . 120.3(3) ?
C34 C35 C36 . . 119.3(3) ?
F36 C36 C35 . . 115.2(3) ?
F36 C36 C31 . . 119.5(3) ?
C35 C36 C31 . . 125.2(3) ?
O1 C41 C42 . . 116.7(3) ?
O1 C41 C43 . 2_665 124.6(3) ?
C42 C41 C43 . 2_665 118.7(3) ?
C43 C42 C41 . . 121.3(3) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C41 . 2_665 120.0(3) ?
C42 C43 H43 . . 120.0 ?
C41 C43 H43 2_665 . 120.0 ?
C56 C51 C52 . . 113.8(3) ?
C56 C51 B2 . . 120.3(3) ?
C52 C51 B2 . . 125.8(3) ?
F52 C52 C53 . . 116.0(3) ?
F52 C52 C51 . . 120.3(3) ?
C53 C52 C51 . . 123.6(4) ?
F53 C53 C54 . . 120.0(4) ?
F53 C53 C52 . . 120.5(4) ?
C54 C53 C52 . . 119.5(4) ?
F54 C54 C55 . . 120.5(4) ?
F54 C54 C53 . . 120.5(4) ?
C55 C54 C53 . . 118.9(4) ?
F55 C55 C54 . . 119.7(4) ?
F55 C55 C56 . . 119.7(4) ?
C54 C55 C56 . . 120.6(4) ?
F56 C56 C55 . . 116.8(3) ?
F56 C56 C51 . . 119.6(3) ?
C55 C56 C51 . . 123.5(4) ?
C66 C61 C62 . . 113.5(3) ?
C66 C61 B2 . . 127.5(3) ?
C62 C61 B2 . . 118.8(3) ?
F62 C62 C63 . . 116.3(3) ?
F62 C62 C61 . . 118.6(3) ?
C63 C62 C61 . . 125.1(3) ?
F63 C63 C62 . . 121.2(3) ?
F63 C63 C64 . . 119.9(3) ?
C62 C63 C64 . . 118.9(3) ?
F64 C64 C65 . . 120.5(3) ?
F64 C64 C63 . . 121.1(3) ?
C65 C64 C63 . . 118.4(3) ?
F65 C65 C64 . . 118.7(3) ?
F65 C65 C66 . . 120.4(3) ?
C64 C65 C66 . . 120.9(3) ?
F66 C66 C65 . . 115.0(3) ?
F66 C66 C61 . . 121.9(3) ?
C65 C66 C61 . . 123.1(3) ?
C76 C71 C72 . . 113.2(3) ?
C76 C71 B2 . . 127.0(3) ?
C72 C71 B2 . . 119.0(3) ?
F72 C72 C73 . . 116.1(3) ?
F72 C72 C71 . . 119.3(3) ?
C73 C72 C71 . . 124.5(3) ?
F73 C73 C72 . . 120.6(3) ?
F73 C73 C74 . . 119.7(3) ?
C72 C73 C74 . . 119.7(3) ?
F74 C74 C75 . . 120.6(3) ?
F74 C74 C73 . . 120.9(3) ?
C75 C74 C73 . . 118.5(3) ?
F75 C75 C74 . . 120.0(3) ?
F75 C75 C76 . . 119.6(3) ?
C74 C75 C76 . . 120.4(3) ?
F76 C76 C75 . . 115.8(3) ?
F76 C76 C71 . . 120.5(3) ?
C75 C76 C71 . . 123.6(3) ?
O2 C81 C83 . 2_676 124.7(3) ?
O2 C81 C82 . . 116.7(3) ?
C83 C81 C82 2_676 . 118.6(3) ?
C83 C82 C81 . . 121.1(3) ?
C83 C82 H82 . . 119.5 ?
C81 C82 H82 . . 119.5 ?
C82 C83 C81 . 2_676 120.3(3) ?
C82 C83 H83 . . 119.8 ?
C81 C83 H83 2_676 . 119.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C1 N1 O3 . . . . 24.4(5) ?
C2 C1 N1 O3 . . . . 146.1(3) ?
C6 C1 N1 O3 . . . . -92.8(4) ?
C7 C1 N1 C5 . . . . -158.0(3) ?
C2 C1 N1 C5 . . . . -36.3(4) ?
C6 C1 N1 C5 . . . . 84.8(4) ?
C21 B1 O1 C41 . . . . 64.5(4) ?
C11 B1 O1 C41 . . . . -63.7(4) ?
C31 B1 O1 C41 . . . . 176.6(3) ?
C7 C1 C2 C3 . . . . 163.2(3) ?
N1 C1 C2 C3 . . . . 44.4(4) ?
C6 C1 C2 C3 . . . . -71.6(4) ?
C51 B2 O2 C81 . . . . 158.1(3) ?
C71 B2 O2 C81 . . . . 38.6(4) ?
C61 B2 O2 C81 . . . . -87.4(4) ?
C1 C2 C3 C4 . . . . -58.8(4) ?
C2 C3 C4 C5 . . . . 59.9(4) ?
C3 C4 C5 C9 . . . . -165.8(3) ?
C3 C4 C5 N1 . . . . -46.5(4) ?
C3 C4 C5 C8 . . . . 69.4(4) ?
O3 N1 C5 C9 . . . . -22.6(4) ?
C1 N1 C5 C9 . . . . 159.8(3) ?
O3 N1 C5 C4 . . . . -145.0(3) ?
C1 N1 C5 C4 . . . . 37.4(4) ?
O3 N1 C5 C8 . . . . 95.4(4) ?
C1 N1 C5 C8 . . . . -82.2(4) ?
O1 B1 C11 C12 . . . . 105.6(3) ?
C21 B1 C11 C12 . . . . -20.2(5) ?
C31 B1 C11 C12 . . . . -141.3(3) ?
O1 B1 C11 C16 . . . . -68.8(4) ?
C21 B1 C11 C16 . . . . 165.3(3) ?
C31 B1 C11 C16 . . . . 44.2(4) ?
C16 C11 C12 F12 . . . . 179.5(3) ?
B1 C11 C12 F12 . . . . 4.7(5) ?
C16 C11 C12 C13 . . . . 0.3(5) ?
B1 C11 C12 C13 . . . . -174.5(3) ?
F12 C12 C13 F13 . . . . 0.4(5) ?
C11 C12 C13 F13 . . . . 179.6(3) ?
F12 C12 C13 C14 . . . . 179.3(3) ?
C11 C12 C13 C14 . . . . -1.6(5) ?
F13 C13 C14 F14 . . . . -0.8(5) ?
C12 C13 C14 F14 . . . . -179.6(3) ?
F13 C13 C14 C15 . . . . 179.6(3) ?
C12 C13 C14 C15 . . . . 0.8(5) ?
F14 C14 C15 F15 . . . . 0.5(5) ?
C13 C14 C15 F15 . . . . -179.9(3) ?
F14 C14 C15 C16 . . . . -178.4(3) ?
C13 C14 C15 C16 . . . . 1.1(5) ?
F15 C15 C16 F16 . . . . -1.4(5) ?
C14 C15 C16 F16 . . . . 177.6(3) ?
F15 C15 C16 C11 . . . . 178.5(3) ?
C14 C15 C16 C11 . . . . -2.5(6) ?
C12 C11 C16 F16 . . . . -178.4(3) ?
B1 C11 C16 F16 . . . . -3.2(5) ?
C12 C11 C16 C15 . . . . 1.7(5) ?
B1 C11 C16 C15 . . . . 176.9(3) ?
O1 B1 C21 C26 . . . . 13.9(5) ?
C11 B1 C21 C26 . . . . 134.9(3) ?
C31 B1 C21 C26 . . . . -98.7(4) ?
O1 B1 C21 C22 . . . . -175.9(3) ?
C11 B1 C21 C22 . . . . -54.8(4) ?
C31 B1 C21 C22 . . . . 71.5(4) ?
C26 C21 C22 F22 . . . . 178.6(3) ?
B1 C21 C22 F22 . . . . 7.1(5) ?
C26 C21 C22 C23 . . . . 0.0(5) ?
B1 C21 C22 C23 . . . . -171.5(3) ?
F22 C22 C23 F23 . . . . 0.3(5) ?
C21 C22 C23 F23 . . . . 178.9(3) ?
F22 C22 C23 C24 . . . . -179.1(3) ?
C21 C22 C23 C24 . . . . -0.5(6) ?
F23 C23 C24 F24 . . . . 0.6(6) ?
C22 C23 C24 F24 . . . . 180.0(3) ?
F23 C23 C24 C25 . . . . -179.2(4) ?
C22 C23 C24 C25 . . . . 0.3(6) ?
F24 C24 C25 F25 . . . . 1.4(6) ?
C23 C24 C25 F25 . . . . -178.9(4) ?
F24 C24 C25 C26 . . . . -179.3(3) ?
C23 C24 C25 C26 . . . . 0.4(6) ?
C22 C21 C26 F26 . . . . -179.0(3) ?
B1 C21 C26 F26 . . . . -8.4(5) ?
C22 C21 C26 C25 . . . . 0.7(5) ?
B1 C21 C26 C25 . . . . 171.4(3) ?
F25 C25 C26 F26 . . . . -1.9(5) ?
C24 C25 C26 F26 . . . . 178.8(3) ?
F25 C25 C26 C21 . . . . 178.3(3) ?
C24 C25 C26 C21 . . . . -1.0(6) ?
O1 B1 C31 C32 . . . . 139.0(3) ?
C21 B1 C31 C32 . . . . -102.0(4) ?
C11 B1 C31 C32 . . . . 26.3(5) ?
O1 B1 C31 C36 . . . . -45.7(4) ?
C21 B1 C31 C36 . . . . 73.2(4) ?
C11 B1 C31 C36 . . . . -158.5(3) ?
C36 C31 C32 F32 . . . . -178.6(3) ?
B1 C31 C32 F32 . . . . -3.1(5) ?
C36 C31 C32 C33 . . . . 2.1(5) ?
B1 C31 C32 C33 . . . . 177.6(3) ?
F32 C32 C33 F33 . . . . -0.7(5) ?
C31 C32 C33 F33 . . . . 178.7(3) ?
F32 C32 C33 C34 . . . . 179.4(3) ?
C31 C32 C33 C34 . . . . -1.3(5) ?
F33 C33 C34 F34 . . . . -0.8(5) ?
C32 C33 C34 F34 . . . . 179.1(3) ?
F33 C33 C34 C35 . . . . -179.6(3) ?
C32 C33 C34 C35 . . . . 0.4(5) ?
F34 C34 C35 F35 . . . . -1.2(5) ?
C33 C34 C35 F35 . . . . 177.6(3) ?
F34 C34 C35 C36 . . . . -179.3(3) ?
C33 C34 C35 C36 . . . . -0.5(5) ?
F35 C35 C36 F36 . . . . 3.4(5) ?
C34 C35 C36 F36 . . . . -178.4(3) ?
F35 C35 C36 C31 . . . . -176.5(3) ?
C34 C35 C36 C31 . . . . 1.6(5) ?
C32 C31 C36 F36 . . . . 177.8(3) ?
B1 C31 C36 F36 . . . . 1.9(5) ?
C32 C31 C36 C35 . . . . -2.3(5) ?
B1 C31 C36 C35 . . . . -178.1(3) ?
B1 O1 C41 C42 . . . . 171.0(3) ?
B1 O1 C41 C43 . . . 2_665 -9.1(5) ?
O1 C41 C42 C43 . . . . -179.8(3) ?
C43 C41 C42 C43 2_665 . . . 0.4(5) ?
C41 C42 C43 C41 . . . 2_665 -0.4(5) ?
O2 B2 C51 C56 . . . . 46.5(4) ?
C71 B2 C51 C56 . . . . 159.6(3) ?
C61 B2 C51 C56 . . . . -70.8(4) ?
O2 B2 C51 C52 . . . . -136.2(3) ?
C71 B2 C51 C52 . . . . -23.1(5) ?
C61 B2 C51 C52 . . . . 106.5(4) ?
C56 C51 C52 F52 . . . . 178.0(3) ?
B2 C51 C52 F52 . . . . 0.6(5) ?
C56 C51 C52 C53 . . . . -0.1(5) ?
B2 C51 C52 C53 . . . . -177.6(3) ?
F52 C52 C53 F53 . . . . 1.6(5) ?
C51 C52 C53 F53 . . . . 179.8(3) ?
F52 C52 C53 C54 . . . . -179.1(3) ?
C51 C52 C53 C54 . . . . -0.9(6) ?
F53 C53 C54 F54 . . . . 1.6(6) ?
C52 C53 C54 F54 . . . . -177.7(3) ?
F53 C53 C54 C55 . . . . 179.3(4) ?
C52 C53 C54 C55 . . . . 0.0(6) ?
F54 C54 C55 F55 . . . . -2.1(6) ?
C53 C54 C55 F55 . . . . -179.8(3) ?
F54 C54 C55 C56 . . . . 179.6(3) ?
C53 C54 C55 C56 . . . . 1.9(6) ?
F55 C55 C56 F56 . . . . -0.9(5) ?
C54 C55 C56 F56 . . . . 177.4(3) ?
F55 C55 C56 C51 . . . . 178.7(3) ?
C54 C55 C56 C51 . . . . -3.0(6) ?
C52 C51 C56 F56 . . . . -178.3(3) ?
B2 C51 C56 F56 . . . . -0.7(5) ?
C52 C51 C56 C55 . . . . 2.1(5) ?
B2 C51 C56 C55 . . . . 179.7(3) ?
O2 B2 C61 C66 . . . . 6.7(5) ?
C51 B2 C61 C66 . . . . 119.2(4) ?
C71 B2 C61 C66 . . . . -112.6(4) ?
O2 B2 C61 C62 . . . . -168.2(3) ?
C51 B2 C61 C62 . . . . -55.7(4) ?
C71 B2 C61 C62 . . . . 72.5(4) ?
C66 C61 C62 F62 . . . . 177.3(3) ?
B2 C61 C62 F62 . . . . -7.1(5) ?
C66 C61 C62 C63 . . . . -1.5(5) ?
B2 C61 C62 C63 . . . . 174.1(3) ?
F62 C62 C63 F63 . . . . 1.6(5) ?
C61 C62 C63 F63 . . . . -179.6(3) ?
F62 C62 C63 C64 . . . . -176.4(3) ?
C61 C62 C63 C64 . . . . 2.4(5) ?
F63 C63 C64 F64 . . . . 0.7(5) ?
C62 C63 C64 F64 . . . . 178.7(3) ?
F63 C63 C64 C65 . . . . -178.4(3) ?
C62 C63 C64 C65 . . . . -0.4(5) ?
F64 C64 C65 F65 . . . . -1.6(5) ?
C63 C64 C65 F65 . . . . 177.6(3) ?
F64 C64 C65 C66 . . . . 178.5(3) ?
C63 C64 C65 C66 . . . . -2.3(6) ?
F65 C65 C66 F66 . . . . 2.9(5) ?
C64 C65 C66 F66 . . . . -177.2(3) ?
F65 C65 C66 C61 . . . . -176.5(3) ?
C64 C65 C66 C61 . . . . 3.4(6) ?
C62 C61 C66 F66 . . . . 179.2(3) ?
B2 C61 C66 F66 . . . . 4.0(6) ?
C62 C61 C66 C65 . . . . -1.4(5) ?
B2 C61 C66 C65 . . . . -176.6(4) ?
O2 B2 C71 C76 . . . . -121.5(3) ?
C51 B2 C71 C76 . . . . 125.9(4) ?
C61 B2 C71 C76 . . . . 1.1(5) ?
O2 B2 C71 C72 . . . . 48.0(4) ?
C51 B2 C71 C72 . . . . -64.5(4) ?
C61 B2 C71 C72 . . . . 170.6(3) ?
C76 C71 C72 F72 . . . . -178.0(3) ?
B2 C71 C72 F72 . . . . 11.1(5) ?
C76 C71 C72 C73 . . . . 4.3(5) ?
B2 C71 C72 C73 . . . . -166.6(3) ?
F72 C72 C73 F73 . . . . 0.1(5) ?
C71 C72 C73 F73 . . . . 177.9(3) ?
F72 C72 C73 C74 . . . . 179.0(3) ?
C71 C72 C73 C74 . . . . -3.3(6) ?
F73 C73 C74 F74 . . . . -0.1(5) ?
C72 C73 C74 F74 . . . . -178.9(3) ?
F73 C73 C74 C75 . . . . 178.6(3) ?
C72 C73 C74 C75 . . . . -0.3(5) ?
F74 C74 C75 F75 . . . . 0.6(5) ?
C73 C74 C75 F75 . . . . -178.0(3) ?
F74 C74 C75 C76 . . . . -179.0(3) ?
C73 C74 C75 C76 . . . . 2.3(6) ?
F75 C75 C76 F76 . . . . -4.9(5) ?
C74 C75 C76 F76 . . . . 174.8(3) ?
F75 C75 C76 C71 . . . . 179.3(3) ?
C74 C75 C76 C71 . . . . -1.1(6) ?
C72 C71 C76 F76 . . . . -177.8(3) ?
B2 C71 C76 F76 . . . . -7.7(5) ?
C72 C71 C76 C75 . . . . -2.1(5) ?
B2 C71 C76 C75 . . . . 167.9(3) ?
B2 O2 C81 C83 . . . 2_676 24.8(5) ?
B2 O2 C81 C82 . . . . -153.5(3) ?
O2 C81 C82 C83 . . . . 175.4(3) ?
C83 C81 C82 C83 2_676 . . . -3.1(6) ?
C81 C82 C83 C81 . . . 2_676 3.1(6) ?

####################################################################### 
# 
# 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_erk8721
_database_code_depnum_ccdc_archive 'CCDC 1822880'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H22 B2 F30 N O3'
_chemical_formula_weight         1288.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8373(3)
_cell_length_b                   14.8923(3)
_cell_length_c                   15.4147(3)
_cell_angle_alpha                63.4620(10)
_cell_angle_beta                 80.6890(10)
_cell_angle_gamma                88.721(2)
_cell_volume                     2799.88(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10255
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1278
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29995
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9622
_reflns_number_gt                7891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.062 0.160 8 0 ' '
2 0.500 0.893 0.607 498 132 ' '
3 0.986 0.937 0.840 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 Two disordered dichloromethane molecules were found in the asymmetrical unit
 and could not be satisfactorily refined. The program SQUEEZE (A. L. Spek J.
 Appl. Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecules. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+2.2559P] 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         9622
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18135(11) 0.93766(12) -0.02744(12) 0.0358(4) Uani 1 1 d . . .
B1 B 0.22397(18) 0.8342(2) 0.0184(2) 0.0345(6) Uani 1 1 d . . .
N1 N 0.18547(15) 0.25686(17) 0.25121(16) 0.0426(5) Uani 1 1 d . . .
O3 O 0.16841(18) 0.26072(18) 0.17636(15) 0.0668(6) Uani 1 1 d . . .
C1 C 0.2284(2) 0.3529(2) 0.2473(2) 0.0478(6) Uani 1 1 d . . .
C2 C 0.3055(2) 0.3235(2) 0.3147(2) 0.0544(7) Uani 1 1 d . . .
H2A H 0.3662 0.3090 0.2805 0.065 Uiso 1 1 calc R . .
H2B H 0.3211 0.3817 0.3258 0.065 Uiso 1 1 calc R . .
C3 C 0.2748(2) 0.2332(2) 0.4137(2) 0.0546(7) Uani 1 1 d . . .
H3A H 0.3290 0.2179 0.4521 0.065 Uiso 1 1 calc R . .
H3B H 0.2172 0.2485 0.4511 0.065 Uiso 1 1 calc R . .
C4 C 0.2495(2) 0.1432(2) 0.3988(2) 0.0511(7) Uani 1 1 d . . .
H4A H 0.2337 0.0840 0.4639 0.061 Uiso 1 1 calc R . .
H4B H 0.3078 0.1288 0.3616 0.061 Uiso 1 1 calc R . .
C5 C 0.16352(19) 0.15719(19) 0.34424(19) 0.0431(6) Uani 1 1 d . . .
C6 C 0.2728(3) 0.4194(3) 0.1408(3) 0.0771(10) Uani 1 1 d . . .
H6A H 0.3097 0.4771 0.1364 0.116 Uiso 1 1 calc R . .
H6B H 0.2203 0.4434 0.1014 0.116 Uiso 1 1 calc R . .
H6C H 0.3169 0.3808 0.1157 0.116 Uiso 1 1 calc R . .
C7 C 0.1413(2) 0.4023(2) 0.2813(3) 0.0608(8) Uani 1 1 d . . .
H7A H 0.1623 0.4701 0.2687 0.091 Uiso 1 1 calc R . .
H7B H 0.1181 0.3618 0.3519 0.091 Uiso 1 1 calc R . .
H7C H 0.0880 0.4065 0.2450 0.091 Uiso 1 1 calc R . .
C8 C 0.1544(2) 0.0759(2) 0.3121(3) 0.0622(8) Uani 1 1 d . . .
H8A H 0.2138 0.0784 0.2665 0.093 Uiso 1 1 calc R . .
H8B H 0.0973 0.0866 0.2790 0.093 Uiso 1 1 calc R . .
H8C H 0.1461 0.0099 0.3698 0.093 Uiso 1 1 calc R . .
C9 C 0.0653(2) 0.1650(2) 0.4023(2) 0.0583(8) Uani 1 1 d . . .
H9A H 0.0429 0.0986 0.4563 0.087 Uiso 1 1 calc R . .
H9B H 0.0165 0.1890 0.3585 0.087 Uiso 1 1 calc R . .
H9C H 0.0737 0.2122 0.4292 0.087 Uiso 1 1 calc R . .
C11 C 0.14803(16) 0.75752(17) 0.00780(17) 0.0354(5) Uani 1 1 d . . .
F12 F 0.09389(10) 0.65184(10) 0.17849(10) 0.0409(3) Uani 1 1 d . . .
C12 C 0.09060(16) 0.67688(17) 0.08323(17) 0.0342(5) Uani 1 1 d . . .
F13 F -0.02831(11) 0.54108(11) 0.14566(11) 0.0491(4) Uani 1 1 d . . .
C13 C 0.02499(17) 0.61833(17) 0.06855(18) 0.0378(5) Uani 1 1 d . . .
F14 F -0.05337(12) 0.58719(13) -0.04101(13) 0.0602(4) Uani 1 1 d . . .
C14 C 0.01234(19) 0.6405(2) -0.0253(2) 0.0442(6) Uani 1 1 d . . .
F15 F 0.05402(14) 0.74367(15) -0.19562(12) 0.0689(5) Uani 1 1 d . . .
C15 C 0.0666(2) 0.7206(2) -0.10291(19) 0.0473(6) Uani 1 1 d . . .
F16 F 0.18124(12) 0.85417(12) -0.16497(11) 0.0568(4) Uani 1 1 d . . .
C16 C 0.13131(18) 0.77614(19) -0.08470(18) 0.0413(6) Uani 1 1 d . . .
C21 C 0.24561(15) 0.80031(17) 0.13028(17) 0.0334(5) Uani 1 1 d . . .
F22 F 0.19888(11) 0.94834(11) 0.14479(12) 0.0501(4) Uani 1 1 d . . .
C22 C 0.23524(16) 0.85642(18) 0.18207(19) 0.0378(5) Uani 1 1 d . . .
F23 F 0.24990(13) 0.88093(14) 0.32136(14) 0.0633(5) Uani 1 1 d . . .
C23 C 0.26151(18) 0.8233(2) 0.2740(2) 0.0430(6) Uani 1 1 d . . .
F24 F 0.32603(12) 0.69820(14) 0.40720(12) 0.0607(4) Uani 1 1 d . . .
C24 C 0.30007(18) 0.7309(2) 0.31811(19) 0.0432(6) Uani 1 1 d . . .
F25 F 0.34786(12) 0.58119(11) 0.31183(12) 0.0538(4) Uani 1 1 d . . .
C25 C 0.31178(17) 0.67266(18) 0.26976(19) 0.0385(5) Uani 1 1 d . . .
F26 F 0.30059(11) 0.64776(10) 0.13334(11) 0.0461(4) Uani 1 1 d . . .
C26 C 0.28578(16) 0.70820(18) 0.17815(18) 0.0364(5) Uani 1 1 d . . .
C31 C 0.33177(17) 0.85665(19) -0.05305(18) 0.0410(6) Uani 1 1 d . . .
F32 F 0.35761(11) 1.00404(12) -0.03510(14) 0.0608(5) Uani 1 1 d . . .
C32 C 0.38711(17) 0.9440(2) -0.0766(2) 0.0470(6) Uani 1 1 d . . .
F33 F 0.52470(12) 1.05985(16) -0.16225(16) 0.0847(6) Uani 1 1 d . . .
C33 C 0.47537(19) 0.9737(2) -0.1417(2) 0.0594(8) Uani 1 1 d . . .
F34 F 0.59877(13) 0.9407(2) -0.24640(15) 0.0951(8) Uani 1 1 d . . .
C34 C 0.5124(2) 0.9144(3) -0.1826(2) 0.0638(9) Uani 1 1 d . . .
F35 F 0.50222(15) 0.7642(2) -0.19742(18) 0.0989(8) Uani 1 1 d . . .
C35 C 0.4643(2) 0.8256(3) -0.1593(2) 0.0661(9) Uani 1 1 d . . .
F36 F 0.33035(13) 0.70998(14) -0.07616(14) 0.0670(5) Uani 1 1 d . . .
C36 C 0.37462(19) 0.7987(2) -0.0953(2) 0.0498(7) Uani 1 1 d . . .
C41 C 0.09284(15) 0.96351(16) -0.01017(16) 0.0302(5) Uani 1 1 d . . .
C42 C 0.06927(15) 1.05892(16) -0.08113(16) 0.0314(5) Uani 1 1 d . . .
H42 H 0.1179 1.0984 -0.1360 0.038 Uiso 1 1 calc R . .
C43 C -0.02038(16) 1.09480(16) -0.07257(16) 0.0318(5) Uani 1 1 d . . .
H43 H -0.0349 1.1582 -0.1212 0.038 Uiso 1 1 calc R . .
B2 B 0.72907(17) 0.67231(19) 0.33898(18) 0.0298(5) Uani 1 1 d . . .
O2 O 0.63837(10) 0.65275(11) 0.41790(11) 0.0316(3) Uani 1 1 d . . .
C51 C 0.70348(15) 0.70779(16) 0.22856(16) 0.0303(5) Uani 1 1 d . . .
C52 C 0.61289(16) 0.72903(18) 0.19933(17) 0.0369(5) Uani 1 1 d . . .
F52 F 0.53084(9) 0.71398(12) 0.26596(10) 0.0472(4) Uani 1 1 d . . .
F53 F 0.50943(11) 0.78276(15) 0.07919(12) 0.0653(5) Uani 1 1 d . . .
C53 C 0.59916(17) 0.7654(2) 0.1029(2) 0.0455(6) Uani 1 1 d . . .
F54 F 0.66791(13) 0.81970(17) -0.06462(12) 0.0734(6) Uani 1 1 d . . .
C54 C 0.67884(19) 0.7842(2) 0.02981(18) 0.0478(7) Uani 1 1 d . . .
F55 F 0.85010(11) 0.78618(14) -0.01656(10) 0.0543(4) Uani 1 1 d . . .
C55 C 0.77102(17) 0.7670(2) 0.05438(18) 0.0398(6) Uani 1 1 d . . .
F56 F 0.87344(9) 0.71262(10) 0.17150(9) 0.0353(3) Uani 1 1 d . . .
C56 C 0.78080(15) 0.72939(17) 0.15138(16) 0.0313(5) Uani 1 1 d . . .
C61 C 0.78329(15) 0.77200(16) 0.33501(15) 0.0294(5) Uani 1 1 d . . .
F62 F 0.63173(9) 0.85046(10) 0.32527(11) 0.0446(3) Uani 1 1 d . . .
C62 C 0.72817(16) 0.85254(17) 0.33090(17) 0.0349(5) Uani 1 1 d . . .
F63 F 0.70481(12) 1.00830(11) 0.33431(12) 0.0541(4) Uani 1 1 d . . .
C63 C 0.76411(19) 0.93667(18) 0.33303(18) 0.0395(5) Uani 1 1 d . . .
F64 F 0.89960(13) 1.02479(11) 0.34148(12) 0.0571(4) Uani 1 1 d . . .
C64 C 0.86246(19) 0.94495(18) 0.33629(18) 0.0410(6) Uani 1 1 d . . .
F65 F 1.01831(10) 0.87921(12) 0.33632(12) 0.0531(4) Uani 1 1 d . . .
C65 C 0.92175(17) 0.87001(19) 0.33575(17) 0.0393(6) Uani 1 1 d . . .
F66 F 0.94607(9) 0.71697(10) 0.33323(10) 0.0401(3) Uani 1 1 d . . .
C66 C 0.88238(16) 0.78645(17) 0.33462(16) 0.0326(5) Uani 1 1 d . . .
C71 C 0.79115(15) 0.57057(16) 0.38167(16) 0.0311(5) Uani 1 1 d . . .
F72 F 0.77865(10) 0.52007(10) 0.25757(10) 0.0406(3) Uani 1 1 d . . .
C72 C 0.81195(16) 0.50472(17) 0.34058(16) 0.0319(5) Uani 1 1 d . . .
F73 F 0.88322(12) 0.36089(12) 0.33561(12) 0.0541(4) Uani 1 1 d . . .
C73 C 0.86458(18) 0.42043(18) 0.38019(19) 0.0402(6) Uani 1 1 d . . .
F74 F 0.94850(13) 0.31371(12) 0.50683(13) 0.0617(5) Uani 1 1 d . . .
C74 C 0.89739(18) 0.39605(18) 0.46728(19) 0.0418(6) Uani 1 1 d . . .
F75 F 0.90692(11) 0.43407(12) 0.59884(11) 0.0506(4) Uani 1 1 d . . .
C75 C 0.87638(17) 0.45632(18) 0.51339(17) 0.0373(5) Uani 1 1 d . . .
F76 F 0.80722(10) 0.59695(10) 0.51914(10) 0.0414(3) Uani 1 1 d . . .
C76 C 0.82445(16) 0.54029(17) 0.47057(16) 0.0326(5) Uani 1 1 d . . .
C81 C 0.57309(15) 0.57816(16) 0.45437(15) 0.0294(5) Uani 1 1 d . . .
C82 C 0.56558(15) 0.50762(17) 0.41670(16) 0.0321(5) Uani 1 1 d . . .
H82 H 0.6100 0.5135 0.3603 0.038 Uiso 1 1 calc R . .
C83 C 0.50481(15) 0.56790(17) 0.53887(16) 0.0314(5) Uani 1 1 d . . .
H83 H 0.5090 0.6150 0.5643 0.038 Uiso 1 1 calc R . .


_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
O1 C41 1.298(3) . ?
O1 B1 1.531(3) . ?
B1 C21 1.643(4) . ?
B1 C11 1.646(4) . ?
B1 C31 1.647(3) . ?
N1 O3 1.191(3) . ?
N1 C5 1.526(3) . ?
N1 C1 1.532(3) . ?
C1 C6 1.518(4) . ?
C1 C2 1.530(4) . ?
C1 C7 1.540(4) . ?
C2 C3 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.514(4) . ?
C5 C9 1.535(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.384(3) . ?
C11 C12 1.386(3) . ?
F12 C12 1.352(3) . ?
C12 C13 1.384(3) . ?
F13 C13 1.346(3) . ?
C13 C14 1.372(4) . ?
F14 C14 1.339(3) . ?
C14 C15 1.375(4) . ?
F15 C15 1.353(3) . ?
C15 C16 1.373(4) . ?
F16 C16 1.354(3) . ?
C21 C22 1.382(3) . ?
C21 C26 1.389(3) . ?
F22 C22 1.348(3) . ?
C22 C23 1.384(4) . ?
F23 C23 1.346(3) . ?
C23 C24 1.374(4) . ?
F24 C24 1.344(3) . ?
C24 C25 1.366(4) . ?
F25 C25 1.346(3) . ?
C25 C26 1.375(3) . ?
F26 C26 1.353(3) . ?
C31 C36 1.370(4) . ?
C31 C32 1.393(4) . ?
F32 C32 1.337(3) . ?
C32 C33 1.387(4) . ?
F33 C33 1.348(4) . ?
C33 C34 1.348(5) . ?
F34 C34 1.358(3) . ?
C34 C35 1.363(5) . ?
F35 C35 1.349(4) . ?
C35 C36 1.394(4) . ?
F36 C36 1.355(3) . ?
C41 C43 1.422(3) 2_575 ?
C41 C42 1.424(3) . ?
C42 C43 1.350(3) . ?
C42 H42 0.9500 . ?
C43 C41 1.422(3) 2_575 ?
C43 H43 0.9500 . ?
B2 O2 1.531(3) . ?
B2 C51 1.638(3) . ?
B2 C71 1.643(3) . ?
B2 C61 1.651(3) . ?
O2 C81 1.299(3) . ?
C51 C52 1.383(3) . ?
C51 C56 1.388(3) . ?
C52 F52 1.350(3) . ?
C52 C53 1.381(4) . ?
F53 C53 1.338(3) . ?
C53 C54 1.376(4) . ?
F54 C54 1.342(3) . ?
C54 C55 1.375(4) . ?
F55 C55 1.350(3) . ?
C55 C56 1.372(3) . ?
F56 C56 1.359(2) . ?
C61 C62 1.390(3) . ?
C61 C66 1.391(3) . ?
F62 C62 1.353(3) . ?
C62 C63 1.374(3) . ?
F63 C63 1.336(3) . ?
C63 C64 1.380(4) . ?
F64 C64 1.345(3) . ?
C64 C65 1.373(4) . ?
F65 C65 1.348(3) . ?
C65 C66 1.378(3) . ?
F66 C66 1.349(3) . ?
C71 C72 1.389(3) . ?
C71 C76 1.392(3) . ?
F72 C72 1.352(3) . ?
C72 C73 1.377(3) . ?
F73 C73 1.342(3) . ?
C73 C74 1.376(4) . ?
F74 C74 1.345(3) . ?
C74 C75 1.374(4) . ?
F75 C75 1.344(3) . ?
C75 C76 1.375(3) . ?
F76 C76 1.352(3) . ?
C81 C82 1.422(3) . ?
C81 C83 1.429(3) . ?
C82 C83 1.352(3) 2_666 ?
C82 H82 0.9500 . ?
C83 C82 1.352(3) 2_666 ?
C83 H83 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
C41 O1 B1 129.23(17) . . ?
O1 B1 C21 113.6(2) . . ?
O1 B1 C11 105.22(18) . . ?
C21 B1 C11 115.39(19) . . ?
O1 B1 C31 100.71(18) . . ?
C21 B1 C31 106.48(18) . . ?
C11 B1 C31 114.6(2) . . ?
O3 N1 C5 118.1(2) . . ?
O3 N1 C1 117.5(2) . . ?
C5 N1 C1 124.4(2) . . ?
C6 C1 C2 111.9(3) . . ?
C6 C1 N1 106.9(2) . . ?
C2 C1 N1 108.4(2) . . ?
C6 C1 C7 110.7(3) . . ?
C2 C1 C7 112.6(2) . . ?
N1 C1 C7 106.1(2) . . ?
C3 C2 C1 114.5(2) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 109.8(2) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 C5 114.0(2) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C8 C5 C4 112.1(2) . . ?
C8 C5 N1 107.2(2) . . ?
C4 C5 N1 106.5(2) . . ?
C8 C5 C9 110.0(2) . . ?
C4 C5 C9 113.5(2) . . ?
N1 C5 C9 107.1(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 113.2(2) . . ?
C16 C11 B1 119.3(2) . . ?
C12 C11 B1 127.3(2) . . ?
F12 C12 C13 115.1(2) . . ?
F12 C12 C11 120.9(2) . . ?
C13 C12 C11 124.0(2) . . ?
F13 C13 C14 119.6(2) . . ?
F13 C13 C12 120.6(2) . . ?
C14 C13 C12 119.8(2) . . ?
F14 C14 C13 120.8(2) . . ?
F14 C14 C15 120.5(2) . . ?
C13 C14 C15 118.7(2) . . ?
F15 C15 C16 121.4(2) . . ?
F15 C15 C14 119.1(2) . . ?
C16 C15 C14 119.4(2) . . ?
F16 C16 C15 115.8(2) . . ?
F16 C16 C11 119.3(2) . . ?
C15 C16 C11 124.9(2) . . ?
C22 C21 C26 114.0(2) . . ?
C22 C21 B1 127.5(2) . . ?
C26 C21 B1 118.3(2) . . ?
F22 C22 C21 121.2(2) . . ?
F22 C22 C23 115.8(2) . . ?
C21 C22 C23 123.0(2) . . ?
F23 C23 C24 119.0(2) . . ?
F23 C23 C22 120.7(2) . . ?
C24 C23 C22 120.3(2) . . ?
F24 C24 C25 120.4(2) . . ?
F24 C24 C23 120.8(2) . . ?
C25 C24 C23 118.8(2) . . ?
F25 C25 C24 120.2(2) . . ?
F25 C25 C26 120.5(2) . . ?
C24 C25 C26 119.4(2) . . ?
F26 C26 C25 116.6(2) . . ?
F26 C26 C21 119.0(2) . . ?
C25 C26 C21 124.4(2) . . ?
C36 C31 C32 114.2(2) . . ?
C36 C31 B1 126.9(2) . . ?
C32 C31 B1 118.9(2) . . ?
F32 C32 C33 115.7(3) . . ?
F32 C32 C31 120.7(2) . . ?
C33 C32 C31 123.5(3) . . ?
C34 C33 F33 120.2(3) . . ?
C34 C33 C32 119.2(3) . . ?
F33 C33 C32 120.5(3) . . ?
C33 C34 F34 121.0(3) . . ?
C33 C34 C35 120.3(3) . . ?
F34 C34 C35 118.8(3) . . ?
F35 C35 C34 120.8(3) . . ?
F35 C35 C36 120.0(3) . . ?
C34 C35 C36 119.3(3) . . ?
F36 C36 C31 120.5(2) . . ?
F36 C36 C35 116.1(3) . . ?
C31 C36 C35 123.4(3) . . ?
O1 C41 C43 125.4(2) . 2_575 ?
O1 C41 C42 115.55(19) . . ?
C43 C41 C42 119.06(19) 2_575 . ?
C43 C42 C41 121.7(2) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C41 119.2(2) . 2_575 ?
C42 C43 H43 120.4 . . ?
C41 C43 H43 120.4 2_575 . ?
O2 B2 C51 113.69(17) . . ?
O2 B2 C71 105.51(17) . . ?
C51 B2 C71 115.74(19) . . ?
O2 B2 C61 101.87(17) . . ?
C51 B2 C61 105.58(17) . . ?
C71 B2 C61 113.75(18) . . ?
C81 O2 B2 127.42(17) . . ?
C52 C51 C56 113.8(2) . . ?
C52 C51 B2 127.7(2) . . ?
C56 C51 B2 118.20(18) . . ?
F52 C52 C53 115.6(2) . . ?
F52 C52 C51 120.7(2) . . ?
C53 C52 C51 123.7(2) . . ?
F53 C53 C54 119.3(2) . . ?
F53 C53 C52 121.0(2) . . ?
C54 C53 C52 119.6(2) . . ?
F54 C54 C55 119.8(2) . . ?
F54 C54 C53 121.1(2) . . ?
C55 C54 C53 119.1(2) . . ?
F55 C55 C56 121.0(2) . . ?
F55 C55 C54 119.9(2) . . ?
C56 C55 C54 119.1(2) . . ?
F56 C56 C55 116.54(19) . . ?
F56 C56 C51 118.84(19) . . ?
C55 C56 C51 124.6(2) . . ?
C62 C61 C66 113.7(2) . . ?
C62 C61 B2 119.57(19) . . ?
C66 C61 B2 126.7(2) . . ?
F62 C62 C63 115.7(2) . . ?
F62 C62 C61 119.6(2) . . ?
C63 C62 C61 124.7(2) . . ?
F63 C63 C62 120.9(2) . . ?
F63 C63 C64 120.3(2) . . ?
C62 C63 C64 118.8(2) . . ?
F64 C64 C65 120.3(2) . . ?
F64 C64 C63 120.4(2) . . ?
C65 C64 C63 119.3(2) . . ?
F65 C65 C64 119.3(2) . . ?
F65 C65 C66 120.7(2) . . ?
C64 C65 C66 120.0(2) . . ?
F66 C66 C65 116.0(2) . . ?
F66 C66 C61 120.5(2) . . ?
C65 C66 C61 123.5(2) . . ?
C72 C71 C76 113.2(2) . . ?
C72 C71 B2 126.9(2) . . ?
C76 C71 B2 119.8(2) . . ?
F72 C72 C73 115.6(2) . . ?
F72 C72 C71 120.4(2) . . ?
C73 C72 C71 124.1(2) . . ?
F73 C73 C74 119.5(2) . . ?
F73 C73 C72 120.8(2) . . ?
C74 C73 C72 119.7(2) . . ?
F74 C74 C75 120.7(2) . . ?
F74 C74 C73 120.2(2) . . ?
C75 C74 C73 119.1(2) . . ?
F75 C75 C74 120.5(2) . . ?
F75 C75 C76 120.4(2) . . ?
C74 C75 C76 119.2(2) . . ?
F76 C76 C75 116.2(2) . . ?
F76 C76 C71 119.1(2) . . ?
C75 C76 C71 124.7(2) . . ?
O2 C81 C82 124.93(19) . . ?
O2 C81 C83 116.2(2) . . ?
C82 C81 C83 118.83(19) . . ?
C83 C82 C81 120.0(2) 2_666 . ?
C83 C82 H82 120.0 2_666 . ?
C81 C82 H82 120.0 . . ?
C82 C83 C81 121.2(2) 2_666 . ?
C82 C83 H83 119.4 2_666 . ?
C81 C83 H83 119.4 . . ?

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
C41 O1 B1 C21 -76.1(3) . . . . ?
C41 O1 B1 C11 51.0(3) . . . . ?
C41 O1 B1 C31 170.4(2) . . . . ?
O3 N1 C1 C6 -20.4(3) . . . . ?
C5 N1 C1 C6 159.5(3) . . . . ?
O3 N1 C1 C2 -141.1(2) . . . . ?
C5 N1 C1 C2 38.8(3) . . . . ?
O3 N1 C1 C7 97.8(3) . . . . ?
C5 N1 C1 C7 -82.4(3) . . . . ?
C6 C1 C2 C3 -161.7(3) . . . . ?
N1 C1 C2 C3 -44.2(3) . . . . ?
C7 C1 C2 C3 72.9(3) . . . . ?
C1 C2 C3 C4 57.8(3) . . . . ?
C2 C3 C4 C5 -62.0(3) . . . . ?
C3 C4 C5 C8 167.9(3) . . . . ?
C3 C4 C5 N1 50.9(3) . . . . ?
C3 C4 C5 C9 -66.7(3) . . . . ?
O3 N1 C5 C8 18.0(3) . . . . ?
C1 N1 C5 C8 -161.9(2) . . . . ?
O3 N1 C5 C4 138.2(2) . . . . ?
C1 N1 C5 C4 -41.7(3) . . . . ?
O3 N1 C5 C9 -100.1(3) . . . . ?
C1 N1 C5 C9 80.0(3) . . . . ?
O1 B1 C11 C16 58.7(3) . . . . ?
C21 B1 C11 C16 -175.2(2) . . . . ?
C31 B1 C11 C16 -51.0(3) . . . . ?
O1 B1 C11 C12 -116.2(2) . . . . ?
C21 B1 C11 C12 9.9(3) . . . . ?
C31 B1 C11 C12 134.2(2) . . . . ?
C16 C11 C12 F12 -176.4(2) . . . . ?
B1 C11 C12 F12 -1.3(3) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?
B1 C11 C12 C13 177.0(2) . . . . ?
F12 C12 C13 F13 -1.7(3) . . . . ?
C11 C12 C13 F13 180.0(2) . . . . ?
F12 C12 C13 C14 176.8(2) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
F13 C13 C14 F14 0.9(4) . . . . ?
C12 C13 C14 F14 -177.5(2) . . . . ?
F13 C13 C14 C15 179.2(2) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
F14 C14 C15 F15 -1.1(4) . . . . ?
C13 C14 C15 F15 -179.4(2) . . . . ?
F14 C14 C15 C16 177.9(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
F15 C15 C16 F16 -0.4(4) . . . . ?
C14 C15 C16 F16 -179.4(2) . . . . ?
F15 C15 C16 C11 179.8(2) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C12 C11 C16 F16 178.7(2) . . . . ?
B1 C11 C16 F16 3.2(3) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
B1 C11 C16 C15 -177.0(2) . . . . ?
O1 B1 C21 C22 -4.2(3) . . . . ?
C11 B1 C21 C22 -125.9(2) . . . . ?
C31 B1 C21 C22 105.7(3) . . . . ?
O1 B1 C21 C26 -179.05(19) . . . . ?
C11 B1 C21 C26 59.3(3) . . . . ?
C31 B1 C21 C26 -69.1(3) . . . . ?
C26 C21 C22 F22 178.9(2) . . . . ?
B1 C21 C22 F22 3.9(3) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
B1 C21 C22 C23 -175.7(2) . . . . ?
F22 C22 C23 F23 0.4(3) . . . . ?
C21 C22 C23 F23 180.0(2) . . . . ?
F22 C22 C23 C24 -179.5(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
F23 C23 C24 F24 -0.1(4) . . . . ?
C22 C23 C24 F24 179.8(2) . . . . ?
F23 C23 C24 C25 -180.0(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
F24 C24 C25 F25 1.2(3) . . . . ?
C23 C24 C25 F25 -178.9(2) . . . . ?
F24 C24 C25 C26 -179.2(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
F25 C25 C26 F26 -1.5(3) . . . . ?
C24 C25 C26 F26 179.0(2) . . . . ?
F25 C25 C26 C21 178.2(2) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C22 C21 C26 F26 -179.00(19) . . . . ?
B1 C21 C26 F26 -3.5(3) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
B1 C21 C26 C25 176.8(2) . . . . ?
O1 B1 C31 C36 -133.6(3) . . . . ?
C21 B1 C31 C36 107.7(3) . . . . ?
C11 B1 C31 C36 -21.2(4) . . . . ?
O1 B1 C31 C32 45.1(3) . . . . ?
C21 B1 C31 C32 -73.7(3) . . . . ?
C11 B1 C31 C32 157.5(2) . . . . ?
C36 C31 C32 F32 -175.2(2) . . . . ?
B1 C31 C32 F32 5.9(4) . . . . ?
C36 C31 C32 C33 3.6(4) . . . . ?
B1 C31 C32 C33 -175.2(2) . . . . ?
F32 C32 C33 C34 176.6(3) . . . . ?
C31 C32 C33 C34 -2.3(4) . . . . ?
F32 C32 C33 F33 -1.9(4) . . . . ?
C31 C32 C33 F33 179.1(2) . . . . ?
F33 C33 C34 F34 -1.2(5) . . . . ?
C32 C33 C34 F34 -179.8(3) . . . . ?
F33 C33 C34 C35 177.8(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 F35 -177.9(3) . . . . ?
F34 C34 C35 F35 1.1(5) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
F34 C34 C35 C36 -178.8(3) . . . . ?
C32 C31 C36 F36 177.8(2) . . . . ?
B1 C31 C36 F36 -3.5(4) . . . . ?
C32 C31 C36 C35 -2.2(4) . . . . ?
B1 C31 C36 C35 176.6(3) . . . . ?
F35 C35 C36 F36 -0.5(4) . . . . ?
C34 C35 C36 F36 179.3(3) . . . . ?
F35 C35 C36 C31 179.5(3) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
B1 O1 C41 C43 15.6(4) . . . 2_575 ?
B1 O1 C41 C42 -164.9(2) . . . . ?
O1 C41 C42 C43 179.6(2) . . . . ?
C43 C41 C42 C43 -0.9(4) 2_575 . . . ?
C41 C42 C43 C41 0.9(4) . . . 2_575 ?
C51 B2 O2 C81 71.6(3) . . . . ?
C71 B2 O2 C81 -56.2(3) . . . . ?
C61 B2 O2 C81 -175.29(19) . . . . ?
O2 B2 C51 C52 5.7(3) . . . . ?
C71 B2 C51 C52 128.1(2) . . . . ?
C61 B2 C51 C52 -105.1(2) . . . . ?
O2 B2 C51 C56 178.72(19) . . . . ?
C71 B2 C51 C56 -58.9(3) . . . . ?
C61 B2 C51 C56 67.9(2) . . . . ?
C56 C51 C52 F52 -178.6(2) . . . . ?
B2 C51 C52 F52 -5.3(4) . . . . ?
C56 C51 C52 C53 1.9(4) . . . . ?
B2 C51 C52 C53 175.2(2) . . . . ?
F52 C52 C53 F53 -0.8(4) . . . . ?
C51 C52 C53 F53 178.7(2) . . . . ?
F52 C52 C53 C54 179.2(2) . . . . ?
C51 C52 C53 C54 -1.3(4) . . . . ?
F53 C53 C54 F54 0.1(4) . . . . ?
C52 C53 C54 F54 -179.9(3) . . . . ?
F53 C53 C54 C55 179.5(3) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
F54 C54 C55 F55 0.2(4) . . . . ?
C53 C54 C55 F55 -179.2(3) . . . . ?
F54 C54 C55 C56 -179.1(3) . . . . ?
C53 C54 C55 C56 1.5(4) . . . . ?
F55 C55 C56 F56 -0.1(3) . . . . ?
C54 C55 C56 F56 179.1(2) . . . . ?
F55 C55 C56 C51 179.9(2) . . . . ?
C54 C55 C56 C51 -0.8(4) . . . . ?
C52 C51 C56 F56 179.2(2) . . . . ?
B2 C51 C56 F56 5.2(3) . . . . ?
C52 C51 C56 C55 -0.9(3) . . . . ?
B2 C51 C56 C55 -174.8(2) . . . . ?
O2 B2 C61 C62 -46.8(2) . . . . ?
C51 B2 C61 C62 72.2(2) . . . . ?
C71 B2 C61 C62 -159.77(19) . . . . ?
O2 B2 C61 C66 133.7(2) . . . . ?
C51 B2 C61 C66 -107.3(2) . . . . ?
C71 B2 C61 C66 20.7(3) . . . . ?
C66 C61 C62 F62 176.33(19) . . . . ?
B2 C61 C62 F62 -3.3(3) . . . . ?
C66 C61 C62 C63 -4.3(3) . . . . ?
B2 C61 C62 C63 176.1(2) . . . . ?
F62 C62 C63 F63 3.2(3) . . . . ?
C61 C62 C63 F63 -176.2(2) . . . . ?
F62 C62 C63 C64 -178.4(2) . . . . ?
C61 C62 C63 C64 2.2(4) . . . . ?
F63 C63 C64 F64 0.5(4) . . . . ?
C62 C63 C64 F64 -178.0(2) . . . . ?
F63 C63 C64 C65 179.4(2) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
F64 C64 C65 F65 -2.8(3) . . . . ?
C63 C64 C65 F65 178.3(2) . . . . ?
F64 C64 C65 C66 177.3(2) . . . . ?
C63 C64 C65 C66 -1.7(4) . . . . ?
F65 C65 C66 F66 -0.6(3) . . . . ?
C64 C65 C66 F66 179.4(2) . . . . ?
F65 C65 C66 C61 179.3(2) . . . . ?
C64 C65 C66 C61 -0.7(4) . . . . ?
C62 C61 C66 F66 -176.59(19) . . . . ?
B2 C61 C66 F66 3.0(3) . . . . ?
C62 C61 C66 C65 3.5(3) . . . . ?
B2 C61 C66 C65 -176.9(2) . . . . ?
O2 B2 C71 C72 117.0(2) . . . . ?
C51 B2 C71 C72 -9.6(3) . . . . ?
C61 B2 C71 C72 -132.2(2) . . . . ?
O2 B2 C71 C76 -59.6(2) . . . . ?
C51 B2 C71 C76 173.76(18) . . . . ?
C61 B2 C71 C76 51.2(3) . . . . ?
C76 C71 C72 F72 175.57(18) . . . . ?
B2 C71 C72 F72 -1.2(3) . . . . ?
C76 C71 C72 C73 -3.2(3) . . . . ?
B2 C71 C72 C73 180.0(2) . . . . ?
F72 C72 C73 F73 2.2(3) . . . . ?
C71 C72 C73 F73 -179.0(2) . . . . ?
F72 C72 C73 C74 -176.9(2) . . . . ?
C71 C72 C73 C74 1.9(4) . . . . ?
F73 C73 C74 F74 0.6(4) . . . . ?
C72 C73 C74 F74 179.7(2) . . . . ?
F73 C73 C74 C75 -178.8(2) . . . . ?
C72 C73 C74 C75 0.4(4) . . . . ?
F74 C74 C75 F75 0.2(4) . . . . ?
C73 C74 C75 F75 179.6(2) . . . . ?
F74 C74 C75 C76 179.6(2) . . . . ?
C73 C74 C75 C76 -1.0(4) . . . . ?
F75 C75 C76 F76 0.1(3) . . . . ?
C74 C75 C76 F76 -179.3(2) . . . . ?
F75 C75 C76 C71 178.9(2) . . . . ?
C74 C75 C76 C71 -0.5(4) . . . . ?
C72 C71 C76 F76 -178.78(18) . . . . ?
B2 C71 C76 F76 -1.7(3) . . . . ?
C72 C71 C76 C75 2.5(3) . . . . ?
B2 C71 C76 C75 179.6(2) . . . . ?
B2 O2 C81 C82 -10.1(3) . . . . ?
B2 O2 C81 C83 169.69(19) . . . . ?
O2 C81 C82 C83 179.3(2) . . . 2_666 ?
C83 C81 C82 C83 -0.4(4) . . . 2_666 ?
O2 C81 C83 C82 -179.4(2) . . . 2_666 ?
C82 C81 C83 C82 0.4(4) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_erk8901
_database_code_depnum_ccdc_archive 'CCDC 1822881'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H19 B2 F30 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1375.38

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7910(12)
_cell_length_b                   14.0959(13)
_cell_length_c                   18.1102(14)
_cell_angle_alpha                109.569(2)
_cell_angle_beta                 109.658(2)
_cell_angle_gamma                90.652(3)
_cell_volume                     3093.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5911
_cell_measurement_theta_min      2.3649
_cell_measurement_theta_max      25.3346
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1362

_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            46223
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21

_refine_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.

Two badly disordered dichloromethane molecules were found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecules. 
;

_reflns_number_total             10896
_reflns_number_gt                6131
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1307
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         10896
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.7105P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.2801(3) 0.4476(3) 0.5934(3) 0.0178(10) Uani d . . . 1 . .
B B1A 0.9416(3) 0.6772(3) 0.8728(3) 0.0174(10) Uani d . . . 1 . .
C C1 0.1701(3) 0.0236(3) 0.7304(2) 0.0224(10) Uani d . . . 1 . .
C C11 0.2489(3) 0.0770(3) 0.8121(2) 0.0245(10) Uani d . . . 1 . .
C C12 0.2262(3) 0.1531(3) 0.8760(2) 0.0272(10) Uani d . . . 1 . .
H H12 0.1581 0.1712 0.8649 0.033 Uiso calc U . R 1 . .
C C13 0.3023(3) 0.2011(3) 0.9542(2) 0.0330(11) Uani d . . . 1 . .
H H13 0.2873 0.2537 0.9962 0.04 Uiso calc U . R 1 . .
C C14 0.4008(3) 0.1719(4) 0.9709(3) 0.0418(13) Uani d . . . 1 . .
H H14 0.4529 0.2042 1.0249 0.05 Uiso calc U . R 1 . .
C C15 0.4244(3) 0.0959(3) 0.9093(3) 0.0360(12) Uani d . . . 1 . .
H H15 0.4918 0.0758 0.9219 0.043 Uiso calc U . R 1 . .
C C16 0.3503(3) 0.0503(3) 0.8310(2) 0.0294(11) Uani d . . . 1 . .
H H16 0.3673 0 0.7888 0.035 Uiso calc U . R 1 . .
C C21 0.0644(3) 0.0000(3) 0.7217(2) 0.0195(9) Uani d . . . 1 . .
C C22 -0.0190(3) -0.0127(3) 0.6465(2) 0.0222(10) Uani d . . . 1 . .
H H22 -0.0058 -0.0033 0.601 0.027 Uiso calc U . R 1 . .
C C23 -0.1186(3) -0.0384(3) 0.6387(3) 0.0283(10) Uani d . . . 1 . .
H H23 -0.1744 -0.047 0.5878 0.034 Uiso calc U . R 1 . .
C C24 -0.1392(3) -0.0521(3) 0.7048(3) 0.0373(12) Uani d . . . 1 . .
H H24 -0.2087 -0.0712 0.6984 0.045 Uiso calc U . R 1 . .
C C25 -0.0589(3) -0.0382(3) 0.7798(3) 0.0370(12) Uani d . . . 1 . .
H H25 -0.0735 -0.0463 0.8251 0.044 Uiso calc U . R 1 . .
C C26 0.0419(3) -0.0127(3) 0.7886(2) 0.0267(10) Uani d . . . 1 . .
H H26 0.0969 -0.0035 0.8401 0.032 Uiso calc U . R 1 . .
C C31 0.2012(3) -0.0071(3) 0.6574(2) 0.0217(9) Uani d . . . 1 . .
C C32 0.1540(3) -0.0987(3) 0.5905(2) 0.0254(10) Uani d . . . 1 . .
H H32 0.0993 -0.1393 0.5915 0.03 Uiso calc U . R 1 . .
C C33 0.1871(3) -0.1302(3) 0.5230(2) 0.0279(10) Uani d . . . 1 . .
H H33 0.1561 -0.1931 0.4783 0.033 Uiso calc U . R 1 . .
C C34 0.2648(3) -0.0707(3) 0.5204(3) 0.0331(11) Uani d . . . 1 . .
H H34 0.2871 -0.0929 0.4738 0.04 Uiso calc U . R 1 . .
C C35 0.3114(3) 0.0222(3) 0.5855(3) 0.0318(11) Uani d . . . 1 . .
H H35 0.3637 0.0637 0.5826 0.038 Uiso calc U . R 1 . .
C C36 0.2805(3) 0.0532(3) 0.6543(2) 0.0250(10) Uani d . . . 1 . .
H H36 0.3131 0.1153 0.6995 0.03 Uiso calc U . R 1 . .
C C41 0.0995(3) 0.4745(3) 0.5113(2) 0.0152(9) Uani d . . . 1 . .
C C42 0.0762(3) 0.5354(3) 0.5822(2) 0.0170(9) Uani d . . . 1 . .
H H42 0.1283 0.5589 0.6368 0.02 Uiso calc U . R 1 . .
C C43 -0.0213(3) 0.5594(3) 0.5703(2) 0.0154(9) Uani d . . . 1 . .
H H43 -0.0377 0.5993 0.6173 0.018 Uiso calc U . R 1 . .
C C51 0.3416(3) 0.5611(3) 0.6545(2) 0.0139(9) Uani d . . . 1 . .
C C52 0.4271(3) 0.5712(3) 0.7263(2) 0.0180(9) Uani d . . . 1 . .
C C53 0.4846(3) 0.6616(3) 0.7830(2) 0.0214(10) Uani d . . . 1 . .
C C54 0.4596(3) 0.7507(3) 0.7697(2) 0.0214(10) Uani d . . . 1 . .
C C55 0.3784(3) 0.7461(3) 0.6999(2) 0.0180(9) Uani d . . . 1 . .
C C56 0.3225(3) 0.6527(3) 0.6431(2) 0.0156(9) Uani d . . . 1 . .
C C61 0.3597(3) 0.3831(3) 0.5518(2) 0.0151(9) Uani d . . . 1 . .
C C62 0.3828(3) 0.4072(3) 0.4908(2) 0.0137(8) Uani d . . . 1 . .
C C63 0.4426(3) 0.3540(3) 0.4478(2) 0.0182(9) Uani d . . . 1 . .
C C64 0.4845(3) 0.2740(3) 0.4663(2) 0.0211(10) Uani d . . . 1 . .
C C65 0.4675(3) 0.2484(3) 0.5281(2) 0.0192(9) Uani d . . . 1 . .
C C66 0.4060(3) 0.3033(3) 0.5692(2) 0.0196(9) Uani d . . . 1 . .
C C71 0.2273(3) 0.3878(3) 0.6375(2) 0.0174(9) Uani d . . . 1 . .
C C72 0.1737(3) 0.2906(3) 0.5902(2) 0.0189(9) Uani d . . . 1 . .
C C73 0.1204(3) 0.2345(3) 0.6173(2) 0.0193(9) Uani d . . . 1 . .
C C74 0.1207(3) 0.2747(3) 0.6976(3) 0.0242(10) Uani d . . . 1 . .
C C75 0.1729(3) 0.3691(3) 0.7480(2) 0.0236(10) Uani d . . . 1 . .
C C76 0.2239(3) 0.4249(3) 0.7180(2) 0.0182(9) Uani d . . . 1 . .
C C41A 0.9698(3) 0.5811(3) 0.9722(2) 0.0160(9) Uani d . . . 1 . .
C C42A 0.9390(3) 0.5644(3) 1.0349(2) 0.0182(9) Uani d . . . 1 . .
H H42A 0.8974 0.6093 1.0584 0.022 Uiso calc U . R 1 . .
C C43A 0.9667(3) 0.4870(3) 1.0620(2) 0.0172(9) Uani d . . . 1 . .
H H43A 0.9442 0.4777 1.1035 0.021 Uiso calc U . R 1 . .
C C51A 1.0599(3) 0.7197(3) 0.8841(2) 0.0129(8) Uani d . . . 1 . .
C C52A 1.0723(3) 0.7443(3) 0.8194(2) 0.0166(9) Uani d . . . 1 . .
C C53A 1.1668(3) 0.7800(3) 0.8204(2) 0.0188(9) Uani d . . . 1 . .
C C54A 1.2547(3) 0.7935(3) 0.8894(2) 0.0222(10) Uani d . . . 1 . .
C C55A 1.2466(3) 0.7719(3) 0.9560(2) 0.0195(9) Uani d . . . 1 . .
C C56A 1.1506(3) 0.7372(3) 0.9523(2) 0.0187(9) Uani d . . . 1 . .
C C61A 0.8718(3) 0.7718(3) 0.8714(2) 0.0188(9) Uani d . . . 1 . .
C C62A 0.8918(3) 0.8556(3) 0.9448(2) 0.0168(9) Uani d . . . 1 . .
C C63A 0.8339(3) 0.9352(3) 0.9511(2) 0.0216(9) Uani d . . . 1 . .
C C64A 0.7516(3) 0.9346(3) 0.8829(2) 0.0204(9) Uani d . . . 1 . .
C C65A 0.7291(3) 0.8541(3) 0.8076(2) 0.0189(9) Uani d . . . 1 . .
C C66A 0.7901(3) 0.7767(3) 0.8033(2) 0.0157(9) Uani d . . . 1 . .
C C71A 0.8865(3) 0.5720(3) 0.7922(2) 0.0152(9) Uani d . . . 1 . .
C C72A 0.9282(3) 0.5114(3) 0.7363(2) 0.0154(9) Uani d . . . 1 . .
C C73A 0.8747(3) 0.4257(3) 0.6683(2) 0.0179(9) Uani d . . . 1 . .
C C74A 0.7733(3) 0.3947(3) 0.6529(2) 0.0231(10) Uani d . . . 1 . .
C C75A 0.7277(3) 0.4496(3) 0.7076(2) 0.0234(10) Uani d . . . 1 . .
C C76A 0.7839(3) 0.5341(3) 0.7747(2) 0.0222(10) Uani d . . . 1 . .
F F52 0.45335(15) 0.48632(16) 0.74285(12) 0.0239(5) Uani d . . . 1 . .
F F53 0.56378(16) 0.66525(17) 0.85269(13) 0.0325(6) Uani d . . . 1 . .
F F54 0.51365(16) 0.84129(16) 0.82673(13) 0.0304(6) Uani d . . . 1 . .
F F55 0.35346(16) 0.83252(16) 0.68576(13) 0.0266(5) Uani d . . . 1 . .
F F56 0.24422(15) 0.65575(16) 0.57467(12) 0.0223(5) Uani d . . . 1 . .
F F62 0.34548(15) 0.48713(16) 0.47016(12) 0.0223(5) Uani d . . . 1 . .
F F63 0.46002(15) 0.38133(16) 0.38823(12) 0.0247(5) Uani d . . . 1 . .
F F64 0.54478(16) 0.22161(17) 0.42671(13) 0.0304(6) Uani d . . . 1 . .
F F65 0.51034(17) 0.17084(18) 0.54896(14) 0.0345(6) Uani d . . . 1 . .
F F66 0.39287(16) 0.27217(16) 0.62955(12) 0.0260(5) Uani d . . . 1 . .
F F72 0.17017(16) 0.24521(16) 0.50997(12) 0.0261(5) Uani d . . . 1 . .
F F73 0.06845(17) 0.14095(17) 0.56595(14) 0.0325(6) Uani d . . . 1 . .
F F74 0.06778(17) 0.22250(17) 0.72549(14) 0.0353(6) Uani d . . . 1 . .
F F75 0.17271(17) 0.41095(17) 0.82739(13) 0.0320(6) Uani d . . . 1 . .
F F76 0.26744(16) 0.52037(16) 0.77160(12) 0.0255(5) Uani d . . . 1 . .
F F52A 0.98879(16) 0.73207(15) 0.74941(12) 0.0223(5) Uani d . . . 1 . .
F F53A 1.17445(17) 0.79928(17) 0.75424(13) 0.0302(6) Uani d . . . 1 . .
F F54A 1.34780(16) 0.82884(17) 0.89314(14) 0.0343(6) Uani d . . . 1 . .
F F55A 1.33232(16) 0.78572(17) 1.02452(14) 0.0307(6) Uani d . . . 1 . .
F F56A 1.15012(16) 0.72024(16) 1.02159(12) 0.0258(5) Uani d . . . 1 . .
F F62A 0.97260(16) 0.86335(16) 1.01515(12) 0.0247(5) Uani d . . . 1 . .
F F63A 0.85812(18) 1.01494(16) 1.02452(13) 0.0326(6) Uani d . . . 1 . .
F F64A 0.69309(17) 1.01018(17) 0.88836(14) 0.0327(6) Uani d . . . 1 . .
F F65A 0.64972(16) 0.85260(17) 0.73846(13) 0.0285(6) Uani d . . . 1 . .
F F66A 0.76451(15) 0.70358(16) 0.72646(12) 0.0248(5) Uani d . . . 1 . .
F F72A 1.02997(14) 0.53419(15) 0.74784(12) 0.0200(5) Uani d . . . 1 . .
F F73A 0.92307(15) 0.37016(16) 0.61756(12) 0.0255(5) Uani d . . . 1 . .
F F74A 0.72039(16) 0.31086(17) 0.58738(13) 0.0341(6) Uani d . . . 1 . .
F F75A 0.62822(16) 0.41922(18) 0.69444(15) 0.0427(7) Uani d . . . 1 . .
F F76A 0.73361(15) 0.58504(16) 0.82575(13) 0.0300(6) Uani d . . . 1 . .
O O1 0.19082(17) 0.44661(18) 0.51563(14) 0.0168(6) Uani d . . . 1 . .
O O1A 0.93908(18) 0.65783(18) 0.95011(14) 0.0167(6) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.523(5) ?
B1 C51 . 1.629(6) ?
B1 C71 . 1.646(6) ?
B1 C61 . 1.649(5) ?
B1A O1A . 1.524(5) ?
B1A C71A . 1.638(5) ?
B1A C51A . 1.653(5) ?
B1A C61A . 1.656(6) ?
C1 C21 . 1.435(5) ?
C1 C11 . 1.445(5) ?
C1 C31 . 1.457(5) ?
C11 C16 . 1.412(5) ?
C11 C12 . 1.416(5) ?
C12 C13 . 1.380(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.396(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.366(5) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C22 . 1.410(5) ?
C21 C26 . 1.413(5) ?
C22 C23 . 1.365(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.390(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.374(5) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.400(5) ?
C31 C36 . 1.405(5) ?
C32 C33 . 1.386(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.377(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.398(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.386(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 O1 . 1.308(4) ?
C41 C43 2_566 1.421(5) ?
C41 C42 . 1.427(5) ?
C42 C43 . 1.353(5) ?
C42 H42 . 0.95 ?
C43 C41 2_566 1.421(5) ?
C43 H43 . 0.95 ?
C51 C56 . 1.389(5) ?
C51 C52 . 1.394(5) ?
C52 F52 . 1.352(4) ?
C52 C53 . 1.364(5) ?
C53 F53 . 1.347(4) ?
C53 C54 . 1.383(5) ?
C54 F54 . 1.353(4) ?
C54 C55 . 1.359(5) ?
C55 F55 . 1.352(4) ?
C55 C56 . 1.386(5) ?
C56 F56 . 1.356(4) ?
C61 C66 . 1.373(5) ?
C61 C62 . 1.387(5) ?
C62 F62 . 1.356(4) ?
C62 C63 . 1.381(5) ?
C63 F63 . 1.348(4) ?
C63 C64 . 1.363(5) ?
C64 F64 . 1.345(4) ?
C64 C65 . 1.373(5) ?
C65 F65 . 1.352(4) ?
C65 C66 . 1.387(5) ?
C66 F66 . 1.369(4) ?
C71 C72 . 1.386(5) ?
C71 C76 . 1.391(5) ?
C72 F72 . 1.361(4) ?
C72 C73 . 1.378(5) ?
C73 F73 . 1.352(4) ?
C73 C74 . 1.370(5) ?
C74 F74 . 1.347(4) ?
C74 C75 . 1.358(5) ?
C75 F75 . 1.360(4) ?
C75 C76 . 1.393(5) ?
C76 F76 . 1.352(4) ?
C41A O1A . 1.303(4) ?
C41A C42A . 1.423(5) ?
C41A C43A 2_767 1.434(5) ?
C42A C43A . 1.348(5) ?
C42A H42A . 0.95 ?
C43A C41A 2_767 1.434(5) ?
C43A H43A . 0.95 ?
C51A C56A . 1.378(5) ?
C51A C52A . 1.389(5) ?
C52A F52A . 1.352(4) ?
C52A C53A . 1.384(5) ?
C53A F53A . 1.350(4) ?
C53A C54A . 1.372(5) ?
C54A F54A . 1.343(4) ?
C54A C55A . 1.376(5) ?
C55A F55A . 1.350(4) ?
C55A C56A . 1.379(5) ?
C56A F56A . 1.356(4) ?
C61A C66A . 1.387(5) ?
C61A C62A . 1.390(5) ?
C62A F62A . 1.350(4) ?
C62A C63A . 1.381(5) ?
C63A F63A . 1.354(4) ?
C63A C64A . 1.366(5) ?
C64A F64A . 1.341(4) ?
C64A C65A . 1.384(5) ?
C65A F65A . 1.352(4) ?
C65A C66A . 1.382(5) ?
C66A F66A . 1.350(4) ?
C71A C72A . 1.382(5) ?
C71A C76A . 1.399(5) ?
C72A F72A . 1.365(4) ?
C72A C73A . 1.375(5) ?
C73A F73A . 1.358(4) ?
C73A C74A . 1.367(5) ?
C74A F74A . 1.340(4) ?
C74A C75A . 1.376(5) ?
C75A F75A . 1.350(4) ?
C75A C76A . 1.367(5) ?
C76A F76A . 1.360(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C51 . . 113.3(3) ?
O1 B1 C71 . . 104.7(3) ?
C51 B1 C71 . . 114.9(3) ?
O1 B1 C61 . . 101.9(3) ?
C51 B1 C61 . . 107.8(3) ?
C71 B1 C61 . . 113.4(3) ?
O1A B1A C71A . . 106.6(3) ?
O1A B1A C51A . . 112.3(3) ?
C71A B1A C51A . . 115.0(3) ?
O1A B1A C61A . . 102.4(3) ?
C71A B1A C61A . . 112.8(3) ?
C51A B1A C61A . . 107.0(3) ?
C21 C1 C11 . . 120.8(3) ?
C21 C1 C31 . . 120.9(3) ?
C11 C1 C31 . . 118.3(3) ?
C16 C11 C12 . . 118.3(4) ?
C16 C11 C1 . . 119.8(3) ?
C12 C11 C1 . . 121.8(4) ?
C13 C12 C11 . . 120.6(4) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.4(4) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 120.9(4) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C16 C15 C14 . . 119.9(4) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C11 . . 120.8(4) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
C22 C21 C26 . . 118.4(4) ?
C22 C21 C1 . . 121.4(3) ?
C26 C21 C1 . . 120.2(4) ?
C23 C22 C21 . . 120.3(4) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C22 C23 C24 . . 120.5(4) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C25 C24 C23 . . 120.3(4) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.0(4) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C21 . . 120.5(4) ?
C25 C26 H26 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C32 C31 C36 . . 119.4(3) ?
C32 C31 C1 . . 120.1(4) ?
C36 C31 C1 . . 120.5(4) ?
C33 C32 C31 . . 119.9(4) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.3(4) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C34 C35 . . 120.7(4) ?
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C36 C35 C34 . . 119.5(4) ?
C36 C35 H35 . . 120.3 ?
C34 C35 H35 . . 120.3 ?
C35 C36 C31 . . 120.1(4) ?
C35 C36 H36 . . 119.9 ?
C31 C36 H36 . . 119.9 ?
O1 C41 C43 . 2_566 115.9(3) ?
O1 C41 C42 . . 124.0(3) ?
C43 C41 C42 2_566 . 120.1(3) ?
C43 C42 C41 . . 119.0(3) ?
C43 C42 H42 . . 120.5 ?
C41 C42 H42 . . 120.5 ?
C42 C43 C41 . 2_566 121.0(3) ?
C42 C43 H43 . . 119.5 ?
C41 C43 H43 2_566 . 119.5 ?
C56 C51 C52 . . 113.4(3) ?
C56 C51 B1 . . 128.0(3) ?
C52 C51 B1 . . 118.5(3) ?
F52 C52 C53 . . 117.3(3) ?
F52 C52 C51 . . 118.3(3) ?
C53 C52 C51 . . 124.4(4) ?
F53 C53 C52 . . 120.8(4) ?
F53 C53 C54 . . 119.7(4) ?
C52 C53 C54 . . 119.5(4) ?
F54 C54 C55 . . 120.7(4) ?
F54 C54 C53 . . 120.2(4) ?
C55 C54 C53 . . 119.1(4) ?
F55 C55 C54 . . 119.8(4) ?
F55 C55 C56 . . 120.4(3) ?
C54 C55 C56 . . 119.8(4) ?
F56 C56 C55 . . 115.5(3) ?
F56 C56 C51 . . 120.8(3) ?
C55 C56 C51 . . 123.6(4) ?
C66 C61 C62 . . 114.0(3) ?
C66 C61 B1 . . 127.1(3) ?
C62 C61 B1 . . 118.9(3) ?
F62 C62 C63 . . 116.1(3) ?
F62 C62 C61 . . 120.0(3) ?
C63 C62 C61 . . 123.9(3) ?
F63 C63 C64 . . 120.2(3) ?
F63 C63 C62 . . 120.4(3) ?
C64 C63 C62 . . 119.4(3) ?
F64 C64 C63 . . 121.1(3) ?
F64 C64 C65 . . 119.5(4) ?
C63 C64 C65 . . 119.4(3) ?
F65 C65 C64 . . 120.4(3) ?
F65 C65 C66 . . 120.4(3) ?
C64 C65 C66 . . 119.2(4) ?
F66 C66 C61 . . 120.9(3) ?
F66 C66 C65 . . 115.1(3) ?
C61 C66 C65 . . 124.0(3) ?
C72 C71 C76 . . 113.2(3) ?
C72 C71 B1 . . 118.9(3) ?
C76 C71 B1 . . 127.8(3) ?
F72 C72 C73 . . 115.5(3) ?
F72 C72 C71 . . 119.4(3) ?
C73 C72 C71 . . 125.0(3) ?
F73 C73 C74 . . 120.1(3) ?
F73 C73 C72 . . 120.8(3) ?
C74 C73 C72 . . 119.1(4) ?
F74 C74 C75 . . 120.3(3) ?
F74 C74 C73 . . 120.5(4) ?
C75 C74 C73 . . 119.1(4) ?
C74 C75 F75 . . 120.0(3) ?
C74 C75 C76 . . 120.4(3) ?
F75 C75 C76 . . 119.6(4) ?
F76 C76 C71 . . 121.4(3) ?
F76 C76 C75 . . 115.4(3) ?
C71 C76 C75 . . 123.1(4) ?
O1A C41A C42A . . 117.7(3) ?
O1A C41A C43A . 2_767 124.3(3) ?
C42A C41A C43A . 2_767 118.0(3) ?
C43A C42A C41A . . 122.2(3) ?
C43A C42A H42A . . 118.9 ?
C41A C42A H42A . . 118.9 ?
C42A C43A C41A . 2_767 119.8(3) ?
C42A C43A H43A . . 120.1 ?
C41A C43A H43A 2_767 . 120.1 ?
C56A C51A C52A . . 114.0(3) ?
C56A C51A B1A . . 127.8(3) ?
C52A C51A B1A . . 118.1(3) ?
F52A C52A C53A . . 116.2(3) ?
F52A C52A C51A . . 119.7(3) ?
C53A C52A C51A . . 124.1(4) ?
F53A C53A C54A . . 119.6(3) ?
F53A C53A C52A . . 121.3(3) ?
C54A C53A C52A . . 119.1(3) ?
F54A C54A C53A . . 120.9(3) ?
F54A C54A C55A . . 119.9(4) ?
C53A C54A C55A . . 119.3(3) ?
F55A C55A C54A . . 119.9(3) ?
F55A C55A C56A . . 120.6(3) ?
C54A C55A C56A . . 119.6(4) ?
F56A C56A C51A . . 120.8(3) ?
F56A C56A C55A . . 115.2(3) ?
C51A C56A C55A . . 124.0(3) ?
C66A C61A C62A . . 113.8(3) ?
C66A C61A B1A . . 126.6(3) ?
C62A C61A B1A . . 119.5(3) ?
F62A C62A C63A . . 116.0(3) ?
F62A C62A C61A . . 120.3(3) ?
C63A C62A C61A . . 123.7(4) ?
F63A C63A C64A . . 119.1(3) ?
F63A C63A C62A . . 120.7(4) ?
C64A C63A C62A . . 120.2(3) ?
F64A C64A C63A . . 121.0(3) ?
F64A C64A C65A . . 120.3(4) ?
C63A C64A C65A . . 118.7(3) ?
F65A C65A C66A . . 120.4(3) ?
F65A C65A C64A . . 120.1(3) ?
C66A C65A C64A . . 119.5(3) ?
F66A C66A C65A . . 115.1(3) ?
F66A C66A C61A . . 120.9(3) ?
C65A C66A C61A . . 124.0(3) ?
C72A C71A C76A . . 112.5(3) ?
C72A C71A B1A . . 128.7(3) ?
C76A C71A B1A . . 118.9(3) ?
F72A C72A C73A . . 115.6(3) ?
F72A C72A C71A . . 119.8(3) ?
C73A C72A C71A . . 124.6(3) ?
F73A C73A C74A . . 119.7(3) ?
F73A C73A C72A . . 120.3(3) ?
C74A C73A C72A . . 120.0(3) ?
F74A C74A C73A . . 120.7(3) ?
F74A C74A C75A . . 120.7(3) ?
C73A C74A C75A . . 118.5(4) ?
F75A C75A C76A . . 120.9(3) ?
F75A C75A C74A . . 119.5(3) ?
C76A C75A C74A . . 119.6(3) ?
F76A C76A C75A . . 116.3(3) ?
F76A C76A C71A . . 118.9(3) ?
C75A C76A C71A . . 124.7(3) ?
C41 O1 B1 . . 127.7(3) ?
C41A O1A B1A . . 126.8(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 C1 C11 C16 . . . . 142.3(4) ?
C31 C1 C11 C16 . . . . -36.7(6) ?
C21 C1 C11 C12 . . . . -34.9(6) ?
C31 C1 C11 C12 . . . . 146.1(4) ?
C16 C11 C12 C13 . . . . 1.2(6) ?
C1 C11 C12 C13 . . . . 178.4(4) ?
C11 C12 C13 C14 . . . . -2.1(7) ?
C12 C13 C14 C15 . . . . 1.0(7) ?
C13 C14 C15 C16 . . . . 1.0(7) ?
C14 C15 C16 C11 . . . . -1.9(7) ?
C12 C11 C16 C15 . . . . 0.8(6) ?
C1 C11 C16 C15 . . . . -176.4(4) ?
C11 C1 C21 C22 . . . . 153.9(4) ?
C31 C1 C21 C22 . . . . -27.2(5) ?
C11 C1 C21 C26 . . . . -27.2(5) ?
C31 C1 C21 C26 . . . . 151.7(4) ?
C26 C21 C22 C23 . . . . -1.1(5) ?
C1 C21 C22 C23 . . . . 177.8(4) ?
C21 C22 C23 C24 . . . . 0.2(6) ?
C22 C23 C24 C25 . . . . 1.1(7) ?
C23 C24 C25 C26 . . . . -1.3(7) ?
C24 C25 C26 C21 . . . . 0.3(6) ?
C22 C21 C26 C25 . . . . 0.9(6) ?
C1 C21 C26 C25 . . . . -178.1(4) ?
C21 C1 C31 C32 . . . . -34.5(5) ?
C11 C1 C31 C32 . . . . 144.5(4) ?
C21 C1 C31 C36 . . . . 147.4(4) ?
C11 C1 C31 C36 . . . . -33.7(5) ?
C36 C31 C32 C33 . . . . 1.3(6) ?
C1 C31 C32 C33 . . . . -176.9(4) ?
C31 C32 C33 C34 . . . . -1.4(6) ?
C32 C33 C34 C35 . . . . -0.1(6) ?
C33 C34 C35 C36 . . . . 1.6(6) ?
C34 C35 C36 C31 . . . . -1.7(6) ?
C32 C31 C36 C35 . . . . 0.2(6) ?
C1 C31 C36 C35 . . . . 178.4(4) ?
O1 C41 C42 C43 . . . . -179.7(3) ?
C43 C41 C42 C43 2_566 . . . 0.6(6) ?
C41 C42 C43 C41 . . . 2_566 -0.6(6) ?
O1 B1 C51 C56 . . . . -0.7(5) ?
C71 B1 C51 C56 . . . . -121.1(4) ?
C61 B1 C51 C56 . . . . 111.3(4) ?
O1 B1 C51 C52 . . . . -177.9(3) ?
C71 B1 C51 C52 . . . . 61.8(4) ?
C61 B1 C51 C52 . . . . -65.8(4) ?
C56 C51 C52 F52 . . . . -179.3(3) ?
B1 C51 C52 F52 . . . . -1.7(4) ?
C56 C51 C52 C53 . . . . 3.2(5) ?
B1 C51 C52 C53 . . . . -179.2(3) ?
F52 C52 C53 F53 . . . . -0.2(5) ?
C51 C52 C53 F53 . . . . 177.3(3) ?
F52 C52 C53 C54 . . . . -178.8(3) ?
C51 C52 C53 C54 . . . . -1.3(5) ?
F53 C53 C54 F54 . . . . -0.7(5) ?
C52 C53 C54 F54 . . . . 177.9(3) ?
F53 C53 C54 C55 . . . . -178.9(3) ?
C52 C53 C54 C55 . . . . -0.3(5) ?
F54 C54 C55 F55 . . . . 2.2(5) ?
C53 C54 C55 F55 . . . . -179.6(3) ?
F54 C54 C55 C56 . . . . -178.6(3) ?
C53 C54 C55 C56 . . . . -0.4(5) ?
F55 C55 C56 F56 . . . . 0.4(4) ?
C54 C55 C56 F56 . . . . -178.8(3) ?
F55 C55 C56 C51 . . . . -178.1(3) ?
C54 C55 C56 C51 . . . . 2.7(5) ?
C52 C51 C56 F56 . . . . 177.7(3) ?
B1 C51 C56 F56 . . . . 0.4(5) ?
C52 C51 C56 C55 . . . . -3.9(5) ?
B1 C51 C56 C55 . . . . 178.8(3) ?
O1 B1 C61 C66 . . . . -130.7(4) ?
C51 B1 C61 C66 . . . . 109.8(4) ?
C71 B1 C61 C66 . . . . -18.7(5) ?
O1 B1 C61 C62 . . . . 47.5(4) ?
C51 B1 C61 C62 . . . . -72.1(4) ?
C71 B1 C61 C62 . . . . 159.4(3) ?
C66 C61 C62 F62 . . . . -177.3(3) ?
B1 C61 C62 F62 . . . . 4.3(5) ?
C66 C61 C62 C63 . . . . 2.9(5) ?
B1 C61 C62 C63 . . . . -175.5(3) ?
F62 C62 C63 F63 . . . . -0.9(5) ?
C61 C62 C63 F63 . . . . 178.9(3) ?
F62 C62 C63 C64 . . . . 178.7(3) ?
C61 C62 C63 C64 . . . . -1.5(6) ?
F63 C63 C64 F64 . . . . 0.8(6) ?
C62 C63 C64 F64 . . . . -178.8(3) ?
F63 C63 C64 C65 . . . . 178.9(3) ?
C62 C63 C64 C65 . . . . -0.7(6) ?
F64 C64 C65 F65 . . . . -0.3(5) ?
C63 C64 C65 F65 . . . . -178.4(3) ?
F64 C64 C65 C66 . . . . 179.4(3) ?
C63 C64 C65 C66 . . . . 1.4(6) ?
C62 C61 C66 F66 . . . . 178.3(3) ?
B1 C61 C66 F66 . . . . -3.5(6) ?
C62 C61 C66 C65 . . . . -2.2(5) ?
B1 C61 C66 C65 . . . . 176.0(4) ?
F65 C65 C66 F66 . . . . -0.5(5) ?
C64 C65 C66 F66 . . . . 179.7(3) ?
F65 C65 C66 C61 . . . . 179.9(3) ?
C64 C65 C66 C61 . . . . 0.2(6) ?
O1 B1 C71 C72 . . . . 55.2(4) ?
C51 B1 C71 C72 . . . . -179.8(3) ?
C61 B1 C71 C72 . . . . -55.0(4) ?
O1 B1 C71 C76 . . . . -120.9(4) ?
C51 B1 C71 C76 . . . . 4.1(5) ?
C61 B1 C71 C76 . . . . 128.9(4) ?
C76 C71 C72 F72 . . . . 179.7(3) ?
B1 C71 C72 F72 . . . . 3.0(5) ?
C76 C71 C72 C73 . . . . 0.9(5) ?
B1 C71 C72 C73 . . . . -175.7(3) ?
F72 C72 C73 F73 . . . . -0.3(5) ?
C71 C72 C73 F73 . . . . 178.5(3) ?
F72 C72 C73 C74 . . . . 179.7(3) ?
C71 C72 C73 C74 . . . . -1.5(6) ?
F73 C73 C74 F74 . . . . -1.2(5) ?
C72 C73 C74 F74 . . . . 178.8(3) ?
F73 C73 C74 C75 . . . . -179.6(3) ?
C72 C73 C74 C75 . . . . 0.4(6) ?
F74 C74 C75 F75 . . . . 0.5(6) ?
C73 C74 C75 F75 . . . . 179.0(3) ?
F74 C74 C75 C76 . . . . -177.3(3) ?
C73 C74 C75 C76 . . . . 1.2(6) ?
C72 C71 C76 F76 . . . . -176.6(3) ?
B1 C71 C76 F76 . . . . -0.4(6) ?
C72 C71 C76 C75 . . . . 0.8(5) ?
B1 C71 C76 C75 . . . . 177.0(4) ?
C74 C75 C76 F76 . . . . 175.7(3) ?
F75 C75 C76 F76 . . . . -2.1(5) ?
C74 C75 C76 C71 . . . . -1.8(6) ?
F75 C75 C76 C71 . . . . -179.7(3) ?
O1A C41A C42A C43A . . . . 179.9(3) ?
C43A C41A C42A C43A 2_767 . . . -0.6(6) ?
C41A C42A C43A C41A . . . 2_767 0.6(6) ?
O1A B1A C51A C56A . . . . 0.7(5) ?
C71A B1A C51A C56A . . . . -121.5(4) ?
C61A B1A C51A C56A . . . . 112.3(4) ?
O1A B1A C51A C52A . . . . -177.5(3) ?
C71A B1A C51A C52A . . . . 60.3(4) ?
C61A B1A C51A C52A . . . . -65.9(4) ?
C56A C51A C52A F52A . . . . -179.0(3) ?
B1A C51A C52A F52A . . . . -0.6(5) ?
C56A C51A C52A C53A . . . . 2.0(5) ?
B1A C51A C52A C53A . . . . -179.6(3) ?
F52A C52A C53A F53A . . . . -1.3(5) ?
C51A C52A C53A F53A . . . . 177.7(3) ?
F52A C52A C53A C54A . . . . -179.6(3) ?
C51A C52A C53A C54A . . . . -0.6(6) ?
F53A C53A C54A F54A . . . . 2.2(5) ?
C52A C53A C54A F54A . . . . -179.5(3) ?
F53A C53A C54A C55A . . . . -178.8(3) ?
C52A C53A C54A C55A . . . . -0.5(5) ?
F54A C54A C55A F55A . . . . -0.4(5) ?
C53A C54A C55A F55A . . . . -179.4(3) ?
F54A C54A C55A C56A . . . . 179.0(3) ?
C53A C54A C55A C56A . . . . 0.0(6) ?
C52A C51A C56A F56A . . . . 177.7(3) ?
B1A C51A C56A F56A . . . . -0.6(6) ?
C52A C51A C56A C55A . . . . -2.5(5) ?
B1A C51A C56A C55A . . . . 179.3(4) ?
F55A C55A C56A F56A . . . . 0.9(5) ?
C54A C55A C56A F56A . . . . -178.6(3) ?
F55A C55A C56A C51A . . . . -179.0(3) ?
C54A C55A C56A C51A . . . . 1.6(6) ?
O1A B1A C61A C66A . . . . -130.3(4) ?
C71A B1A C61A C66A . . . . -16.1(5) ?
C51A B1A C61A C66A . . . . 111.4(4) ?
O1A B1A C61A C62A . . . . 47.9(4) ?
C71A B1A C61A C62A . . . . 162.2(3) ?
C51A B1A C61A C62A . . . . -70.3(4) ?
C66A C61A C62A F62A . . . . -176.6(3) ?
B1A C61A C62A F62A . . . . 4.9(5) ?
C66A C61A C62A C63A . . . . 2.4(5) ?
B1A C61A C62A C63A . . . . -176.1(3) ?
F62A C62A C63A F63A . . . . -0.6(5) ?
C61A C62A C63A F63A . . . . -179.6(3) ?
F62A C62A C63A C64A . . . . 179.1(3) ?
C61A C62A C63A C64A . . . . 0.1(6) ?
F63A C63A C64A F64A . . . . -1.8(5) ?
C62A C63A C64A F64A . . . . 178.5(3) ?
F63A C63A C64A C65A . . . . 178.4(3) ?
C62A C63A C64A C65A . . . . -1.3(6) ?
F64A C64A C65A F65A . . . . 2.0(5) ?
C63A C64A C65A F65A . . . . -178.3(3) ?
F64A C64A C65A C66A . . . . -179.8(3) ?
C63A C64A C65A C66A . . . . -0.1(5) ?
F65A C65A C66A F66A . . . . 0.6(5) ?
C64A C65A C66A F66A . . . . -177.6(3) ?
F65A C65A C66A C61A . . . . -178.9(3) ?
C64A C65A C66A C61A . . . . 2.9(6) ?
C62A C61A C66A F66A . . . . 176.6(3) ?
B1A C61A C66A F66A . . . . -5.1(5) ?
C62A C61A C66A C65A . . . . -3.9(5) ?
B1A C61A C66A C65A . . . . 174.5(3) ?
O1A B1A C71A C72A . . . . -120.5(4) ?
C51A B1A C71A C72A . . . . 4.7(6) ?
C61A B1A C71A C72A . . . . 127.9(4) ?
O1A B1A C71A C76A . . . . 58.8(4) ?
C51A B1A C71A C76A . . . . -175.9(3) ?
C61A B1A C71A C76A . . . . -52.8(5) ?
C76A C71A C72A F72A . . . . -175.8(3) ?
B1A C71A C72A F72A . . . . 3.6(6) ?
C76A C71A C72A C73A . . . . 2.9(6) ?
B1A C71A C72A C73A . . . . -177.7(4) ?
F72A C72A C73A F73A . . . . -0.3(5) ?
C71A C72A C73A F73A . . . . -179.1(3) ?
F72A C72A C73A C74A . . . . 178.0(3) ?
C71A C72A C73A C74A . . . . -0.7(6) ?
F73A C73A C74A F74A . . . . -1.0(6) ?
C72A C73A C74A F74A . . . . -179.4(3) ?
F73A C73A C74A C75A . . . . 176.9(4) ?
C72A C73A C74A C75A . . . . -1.5(6) ?
F74A C74A C75A F75A . . . . -0.8(6) ?
C73A C74A C75A F75A . . . . -178.7(4) ?
F74A C74A C75A C76A . . . . 179.1(4) ?
C73A C74A C75A C76A . . . . 1.2(6) ?
F75A C75A C76A F76A . . . . -0.6(6) ?
C74A C75A C76A F76A . . . . 179.5(4) ?
F75A C75A C76A C71A . . . . -178.8(4) ?
C74A C75A C76A C71A . . . . 1.3(7) ?
C72A C71A C76A F76A . . . . 178.6(3) ?
B1A C71A C76A F76A . . . . -0.8(5) ?
C72A C71A C76A C75A . . . . -3.2(6) ?
B1A C71A C76A C75A . . . . 177.3(4) ?
C43 C41 O1 B1 2_566 . . . -163.4(3) ?
C42 C41 O1 B1 . . . . 17.0(6) ?
C51 B1 O1 C41 . . . . -75.2(4) ?
C71 B1 O1 C41 . . . . 50.8(5) ?
C61 B1 O1 C41 . . . . 169.2(3) ?
C42A C41A O1A B1A . . . . -165.6(3) ?
C43A C41A O1A B1A 2_767 . . . 14.9(6) ?
C71A B1A O1A C41A . . . . 50.5(4) ?
C51A B1A O1A C41A . . . . -76.3(4) ?
C61A B1A O1A C41A . . . . 169.2(3) ?


####################################################################### 
# 
# 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_erk8961
_database_code_depnum_ccdc_archive 'CCDC 1822882'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H34 B2 F30 Fe O2'
_chemical_formula_weight         1458.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5809(3)
_cell_length_b                   10.9166(4)
_cell_length_c                   14.2783(4)
_cell_angle_alpha                74.722(2)
_cell_angle_beta                 79.532(2)
_cell_angle_gamma                85.172(2)
_cell_volume                     1415.59(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3267
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            green-orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12519
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4845
_reflns_number_gt                4066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+2.8289P] 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         4845
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 1.0000 0.5000 0.02930(18) Uani 1 2 d S . .
C1 C 0.9469(4) 1.1926(3) 0.4438(3) 0.0372(8) Uani 1 1 d . . .
C2 C 0.8822(4) 1.1190(4) 0.3974(3) 0.0415(9) Uani 1 1 d . . .
C3 C 0.7918(4) 1.0343(4) 0.4706(3) 0.0437(9) Uani 1 1 d . . .
C4 C 0.8009(4) 1.0557(4) 0.5644(3) 0.0416(9) Uani 1 1 d . . .
C5 C 0.8975(4) 1.1543(3) 0.5474(2) 0.0330(8) Uani 1 1 d . . .
C6 C 1.0489(5) 1.2950(4) 0.3914(3) 0.0512(11) Uani 1 1 d . . .
H6A H 1.0984 1.2769 0.3298 0.077 Uiso 1 1 calc R . .
H6B H 1.1183 1.2981 0.4333 0.077 Uiso 1 1 calc R . .
H6C H 0.9967 1.3771 0.3766 0.077 Uiso 1 1 calc R . .
C7 C 0.9018(5) 1.1320(4) 0.2884(3) 0.0580(12) Uani 1 1 d . . .
H7A H 0.8385 1.2008 0.2587 0.087 Uiso 1 1 calc R . .
H7B H 0.8792 1.0522 0.2765 0.087 Uiso 1 1 calc R . .
H7C H 1.0006 1.1517 0.2590 0.087 Uiso 1 1 calc R . .
C8 C 0.6969(5) 0.9415(5) 0.4532(4) 0.0641(13) Uani 1 1 d . . .
H8A H 0.6099 0.9865 0.4332 0.096 Uiso 1 1 calc R . .
H8B H 0.6724 0.8749 0.5140 0.096 Uiso 1 1 calc R . .
H8C H 0.7469 0.9031 0.4011 0.096 Uiso 1 1 calc R . .
C9 C 0.7187(5) 0.9893(4) 0.6613(3) 0.0575(12) Uani 1 1 d . . .
H9A H 0.7692 0.9928 0.7143 0.086 Uiso 1 1 calc R . .
H9B H 0.7084 0.9003 0.6622 0.086 Uiso 1 1 calc R . .
H9C H 0.6244 1.0310 0.6709 0.086 Uiso 1 1 calc R . .
C10 C 0.9372(4) 1.2113(4) 0.6229(3) 0.0442(9) Uani 1 1 d . . .
H10A H 0.8802 1.2899 0.6244 0.066 Uiso 1 1 calc R . .
H10B H 1.0382 1.2304 0.6061 0.066 Uiso 1 1 calc R . .
H10C H 0.9192 1.1510 0.6878 0.066 Uiso 1 1 calc R . .
B1 B 0.6264(4) 0.7076(4) 0.1879(3) 0.0304(8) Uani 1 1 d . . .
O1 O 0.5537(2) 0.8403(2) 0.17067(15) 0.0297(5) Uani 1 1 d . . .
C41 C 0.5299(3) 0.9135(3) 0.0862(2) 0.0280(7) Uani 1 1 d . . .
C42 C 0.5441(4) 0.8740(3) -0.0022(2) 0.0311(7) Uani 1 1 d . . .
H42 H 0.5739 0.7890 -0.0031 0.037 Uiso 1 1 calc R . .
C43 C 0.4852(4) 1.0420(3) 0.0853(2) 0.0309(7) Uani 1 1 d . . .
H43 H 0.4759 1.0690 0.1443 0.037 Uiso 1 1 calc R . .
C51 C 0.6353(3) 0.6703(3) 0.3062(2) 0.0270(7) Uani 1 1 d . . .
F52 F 0.3950(2) 0.7370(2) 0.34318(14) 0.0396(5) Uani 1 1 d . . .
C52 C 0.5182(3) 0.6896(3) 0.3743(2) 0.0295(7) Uani 1 1 d . . .
F53 F 0.3989(2) 0.6856(2) 0.53578(14) 0.0463(6) Uani 1 1 d . . .
C53 C 0.5154(4) 0.6602(3) 0.4746(2) 0.0331(8) Uani 1 1 d . . .
F54 F 0.6322(2) 0.5694(2) 0.60970(13) 0.0475(6) Uani 1 1 d . . .
C54 C 0.6324(4) 0.6019(3) 0.5124(2) 0.0339(8) Uani 1 1 d . . .
F55 F 0.8628(2) 0.5126(2) 0.48604(14) 0.0437(5) Uani 1 1 d . . .
C55 C 0.7500(4) 0.5742(3) 0.4495(2) 0.0332(8) Uani 1 1 d . . .
F56 F 0.8727(2) 0.5830(2) 0.29320(13) 0.0392(5) Uani 1 1 d . . .
C56 C 0.7505(4) 0.6107(3) 0.3490(2) 0.0305(7) Uani 1 1 d . . .
C61 C 0.5285(3) 0.5991(3) 0.1754(2) 0.0292(7) Uani 1 1 d . . .
F62 F 0.3189(2) 0.72886(19) 0.15009(15) 0.0410(5) Uani 1 1 d . . .
C62 C 0.3873(4) 0.6133(3) 0.1622(2) 0.0321(8) Uani 1 1 d . . .
F63 F 0.1697(2) 0.5362(2) 0.15029(16) 0.0471(5) Uani 1 1 d . . .
C63 C 0.3052(4) 0.5149(4) 0.1616(2) 0.0357(8) Uani 1 1 d . . .
F64 F 0.2891(2) 0.2956(2) 0.17560(15) 0.0451(5) Uani 1 1 d . . .
C64 C 0.3654(4) 0.3933(3) 0.1749(2) 0.0343(8) Uani 1 1 d . . .
F65 F 0.5604(2) 0.25375(19) 0.20765(16) 0.0465(5) Uani 1 1 d . . .
C65 C 0.5034(4) 0.3727(3) 0.1901(2) 0.0342(8) Uani 1 1 d . . .
F66 F 0.7134(2) 0.44601(19) 0.21122(14) 0.0373(5) Uani 1 1 d . . .
C66 C 0.5797(4) 0.4725(3) 0.1914(2) 0.0325(8) Uani 1 1 d . . .
C71 C 0.7828(4) 0.7264(3) 0.1181(2) 0.0307(7) Uani 1 1 d . . .
F72 F 0.8321(2) 0.8740(2) 0.20179(15) 0.0444(5) Uani 1 1 d . . .
C72 C 0.8736(4) 0.8105(3) 0.1306(2) 0.0352(8) Uani 1 1 d . . .
F73 F 1.0872(2) 0.9209(2) 0.09235(17) 0.0541(6) Uani 1 1 d . . .
C73 C 1.0059(4) 0.8373(4) 0.0757(3) 0.0407(9) Uani 1 1 d . . .
F74 F 1.1842(2) 0.7983(3) -0.05158(17) 0.0622(7) Uani 1 1 d . . .
C74 C 1.0545(4) 0.7755(4) 0.0025(3) 0.0442(9) Uani 1 1 d . . .
F75 F 1.0156(2) 0.6308(2) -0.08506(15) 0.0537(6) Uani 1 1 d . . .
C75 C 0.9700(4) 0.6914(4) -0.0138(2) 0.0398(9) Uani 1 1 d . . .
F76 F 0.7592(2) 0.58800(19) 0.01907(13) 0.0395(5) Uani 1 1 d . . .
C76 C 0.8369(4) 0.6692(3) 0.0424(2) 0.0328(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 C4 2.077(3) 2_776 ?
Fe1 C4 2.077(3) . ?
Fe1 C5 2.083(3) 2_776 ?
Fe1 C5 2.083(3) . ?
Fe1 C3 2.096(4) 2_776 ?
Fe1 C3 2.096(4) . ?
Fe1 C1 2.099(3) 2_776 ?
Fe1 C1 2.099(3) . ?
Fe1 C2 2.112(3) 2_776 ?
Fe1 C2 2.112(3) . ?
C1 C2 1.409(6) . ?
C1 C5 1.429(5) . ?
C1 C6 1.497(6) . ?
C2 C3 1.412(6) . ?
C2 C7 1.503(5) . ?
C3 C4 1.437(6) . ?
C3 C8 1.511(6) . ?
C4 C5 1.422(5) . ?
C4 C9 1.494(5) . ?
C5 C10 1.495(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B1 O1 1.533(4) . ?
B1 C61 1.636(6) . ?
B1 C71 1.638(5) . ?
B1 C51 1.646(4) . ?
O1 C41 1.306(4) . ?
C41 C42 1.419(4) . ?
C41 C43 1.429(5) . ?
C42 C43 1.354(4) 2_675 ?
C42 H42 0.9500 . ?
C43 C42 1.354(4) 2_675 ?
C43 H43 0.9500 . ?
C51 C52 1.386(4) . ?
C51 C56 1.389(4) . ?
F52 C52 1.351(4) . ?
C52 C53 1.379(4) . ?
F53 C53 1.344(4) . ?
C53 C54 1.368(5) . ?
F54 C54 1.340(4) . ?
C54 C55 1.373(5) . ?
F55 C55 1.338(4) . ?
C55 C56 1.384(4) . ?
F56 C56 1.351(4) . ?
C61 C62 1.390(5) . ?
C61 C66 1.401(5) . ?
F62 C62 1.355(4) . ?
C62 C63 1.386(5) . ?
F63 C63 1.331(4) . ?
C63 C64 1.382(5) . ?
F64 C64 1.340(4) . ?
C64 C65 1.369(5) . ?
F65 C65 1.343(4) . ?
C65 C66 1.369(5) . ?
F66 C66 1.353(4) . ?
C71 C72 1.382(5) . ?
C71 C76 1.387(4) . ?
F72 C72 1.360(4) . ?
C72 C73 1.374(5) . ?
F73 C73 1.341(4) . ?
C73 C74 1.381(5) . ?
F74 C74 1.343(4) . ?
C74 C75 1.364(6) . ?
F75 C75 1.344(4) . ?
C75 C76 1.381(5) . ?
F76 C76 1.344(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
C4 Fe1 C4 180.000(1) 2_776 . ?
C4 Fe1 C5 39.96(15) 2_776 2_776 ?
C4 Fe1 C5 140.04(15) . 2_776 ?
C4 Fe1 C5 140.04(15) 2_776 . ?
C4 Fe1 C5 39.96(15) . . ?
C5 Fe1 C5 180.000(2) 2_776 . ?
C4 Fe1 C3 40.28(15) 2_776 2_776 ?
C4 Fe1 C3 139.72(15) . 2_776 ?
C5 Fe1 C3 67.04(14) 2_776 2_776 ?
C5 Fe1 C3 112.96(14) . 2_776 ?
C4 Fe1 C3 139.72(15) 2_776 . ?
C4 Fe1 C3 40.28(15) . . ?
C5 Fe1 C3 112.96(14) 2_776 . ?
C5 Fe1 C3 67.04(14) . . ?
C3 Fe1 C3 180.000(1) 2_776 . ?
C4 Fe1 C1 66.73(14) 2_776 2_776 ?
C4 Fe1 C1 113.27(14) . 2_776 ?
C5 Fe1 C1 39.95(13) 2_776 2_776 ?
C5 Fe1 C1 140.05(13) . 2_776 ?
C3 Fe1 C1 66.01(16) 2_776 2_776 ?
C3 Fe1 C1 113.99(16) . 2_776 ?
C4 Fe1 C1 113.27(14) 2_776 . ?
C4 Fe1 C1 66.73(14) . . ?
C5 Fe1 C1 140.05(13) 2_776 . ?
C5 Fe1 C1 39.95(13) . . ?
C3 Fe1 C1 113.99(16) 2_776 . ?
C3 Fe1 C1 66.01(16) . . ?
C1 Fe1 C1 180.000(1) 2_776 . ?
C4 Fe1 C2 66.78(15) 2_776 2_776 ?
C4 Fe1 C2 113.22(15) . 2_776 ?
C5 Fe1 C2 66.68(14) 2_776 2_776 ?
C5 Fe1 C2 113.32(14) . 2_776 ?
C3 Fe1 C2 39.22(16) 2_776 2_776 ?
C3 Fe1 C2 140.78(16) . 2_776 ?
C1 Fe1 C2 39.09(15) 2_776 2_776 ?
C1 Fe1 C2 140.91(15) . 2_776 ?
C4 Fe1 C2 113.22(15) 2_776 . ?
C4 Fe1 C2 66.78(15) . . ?
C5 Fe1 C2 113.32(14) 2_776 . ?
C5 Fe1 C2 66.68(14) . . ?
C3 Fe1 C2 140.78(16) 2_776 . ?
C3 Fe1 C2 39.22(16) . . ?
C1 Fe1 C2 140.91(15) 2_776 . ?
C1 Fe1 C2 39.09(15) . . ?
C2 Fe1 C2 180.000(1) 2_776 . ?
C2 C1 C5 108.7(3) . . ?
C2 C1 C6 124.8(3) . . ?
C5 C1 C6 126.5(4) . . ?
C2 C1 Fe1 71.0(2) . . ?
C5 C1 Fe1 69.45(19) . . ?
C6 C1 Fe1 126.2(3) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 125.8(4) . . ?
C3 C2 C7 126.0(4) . . ?
C1 C2 Fe1 70.0(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C7 C2 Fe1 127.7(3) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 C8 126.1(4) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 Fe1 71.0(2) . . ?
C4 C3 Fe1 69.2(2) . . ?
C8 C3 Fe1 127.5(3) . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 C9 126.6(4) . . ?
C3 C4 C9 125.7(4) . . ?
C5 C4 Fe1 70.25(19) . . ?
C3 C4 Fe1 70.5(2) . . ?
C9 C4 Fe1 126.5(3) . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 C10 126.8(3) . . ?
C1 C5 C10 125.8(3) . . ?
C4 C5 Fe1 69.79(19) . . ?
C1 C5 Fe1 70.60(19) . . ?
C10 C5 Fe1 126.4(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 B1 C61 113.3(3) . . ?
O1 B1 C71 105.3(3) . . ?
C61 B1 C71 116.9(3) . . ?
O1 B1 C51 103.2(2) . . ?
C61 B1 C51 104.5(3) . . ?
C71 B1 C51 112.9(3) . . ?
C41 O1 B1 126.4(2) . . ?
O1 C41 C42 124.8(3) . . ?
O1 C41 C43 116.2(3) . . ?
C42 C41 C43 119.0(3) . . ?
C43 C42 C41 119.6(3) 2_675 . ?
C43 C42 H42 120.2 2_675 . ?
C41 C42 H42 120.2 . . ?
C42 C43 C41 121.4(3) 2_675 . ?
C42 C43 H43 119.3 2_675 . ?
C41 C43 H43 119.3 . . ?
C52 C51 C56 113.4(3) . . ?
C52 C51 B1 120.6(3) . . ?
C56 C51 B1 125.9(3) . . ?
F52 C52 C53 115.9(3) . . ?
F52 C52 C51 119.5(3) . . ?
C53 C52 C51 124.6(3) . . ?
F53 C53 C54 119.7(3) . . ?
F53 C53 C52 121.1(3) . . ?
C54 C53 C52 119.2(3) . . ?
F54 C54 C53 120.8(3) . . ?
F54 C54 C55 120.0(3) . . ?
C53 C54 C55 119.2(3) . . ?
F55 C55 C54 119.7(3) . . ?
F55 C55 C56 120.8(3) . . ?
C54 C55 C56 119.6(3) . . ?
F56 C56 C55 115.1(3) . . ?
F56 C56 C51 121.1(3) . . ?
C55 C56 C51 123.8(3) . . ?
C62 C61 C66 112.8(3) . . ?
C62 C61 B1 127.0(3) . . ?
C66 C61 B1 119.7(3) . . ?
F62 C62 C63 114.9(3) . . ?
F62 C62 C61 120.6(3) . . ?
C63 C62 C61 124.5(3) . . ?
F63 C63 C64 120.2(3) . . ?
F63 C63 C62 120.8(3) . . ?
C64 C63 C62 119.0(3) . . ?
F64 C64 C65 120.0(3) . . ?
F64 C64 C63 120.7(3) . . ?
C65 C64 C63 119.3(3) . . ?
F65 C65 C66 120.7(3) . . ?
F65 C65 C64 119.5(3) . . ?
C66 C65 C64 119.7(3) . . ?
F66 C66 C65 117.3(3) . . ?
F66 C66 C61 118.0(3) . . ?
C65 C66 C61 124.7(3) . . ?
C72 C71 C76 113.6(3) . . ?
C72 C71 B1 119.2(3) . . ?
C76 C71 B1 127.2(3) . . ?
F72 C72 C73 115.6(3) . . ?
F72 C72 C71 119.3(3) . . ?
C73 C72 C71 125.1(3) . . ?
F73 C73 C72 121.4(3) . . ?
F73 C73 C74 120.2(3) . . ?
C72 C73 C74 118.4(4) . . ?
F74 C74 C75 120.7(4) . . ?
F74 C74 C73 119.9(4) . . ?
C75 C74 C73 119.4(3) . . ?
F75 C75 C74 120.1(3) . . ?
F75 C75 C76 119.9(4) . . ?
C74 C75 C76 119.9(3) . . ?
F76 C76 C75 115.9(3) . . ?
F76 C76 C71 120.6(3) . . ?
C75 C76 C71 123.5(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
C4 Fe1 C1 C2 98.7(2) 2_776 . . . ?
C4 Fe1 C1 C2 -81.3(2) . . . . ?
C5 Fe1 C1 C2 60.5(3) 2_776 . . . ?
C5 Fe1 C1 C2 -119.5(3) . . . . ?
C3 Fe1 C1 C2 142.9(2) 2_776 . . . ?
C3 Fe1 C1 C2 -37.1(2) . . . . ?
C1 Fe1 C1 C2 -48(100) 2_776 . . . ?
C2 Fe1 C1 C2 180.000(2) 2_776 . . . ?
C4 Fe1 C1 C5 -141.8(2) 2_776 . . . ?
C4 Fe1 C1 C5 38.2(2) . . . . ?
C5 Fe1 C1 C5 180.000(3) 2_776 . . . ?
C3 Fe1 C1 C5 -97.7(2) 2_776 . . . ?
C3 Fe1 C1 C5 82.3(2) . . . . ?
C1 Fe1 C1 C5 72(100) 2_776 . . . ?
C2 Fe1 C1 C5 -60.5(3) 2_776 . . . ?
C2 Fe1 C1 C5 119.5(3) . . . . ?
C4 Fe1 C1 C6 -21.0(4) 2_776 . . . ?
C4 Fe1 C1 C6 159.0(4) . . . . ?
C5 Fe1 C1 C6 -59.1(4) 2_776 . . . ?
C5 Fe1 C1 C6 120.9(4) . . . . ?
C3 Fe1 C1 C6 23.2(4) 2_776 . . . ?
C3 Fe1 C1 C6 -156.8(4) . . . . ?
C1 Fe1 C1 C6 -167(100) 2_776 . . . ?
C2 Fe1 C1 C6 60.3(4) 2_776 . . . ?
C2 Fe1 C1 C6 -119.7(4) . . . . ?
C5 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C2 C3 -179.1(3) . . . . ?
Fe1 C1 C2 C3 59.5(2) . . . . ?
C5 C1 C2 C7 178.0(3) . . . . ?
C6 C1 C2 C7 -1.3(6) . . . . ?
Fe1 C1 C2 C7 -122.6(4) . . . . ?
C5 C1 C2 Fe1 -59.4(2) . . . . ?
C6 C1 C2 Fe1 121.4(4) . . . . ?
C4 Fe1 C2 C1 -98.8(2) 2_776 . . . ?
C4 Fe1 C2 C1 81.2(2) . . . . ?
C5 Fe1 C2 C1 -142.5(2) 2_776 . . . ?
C5 Fe1 C2 C1 37.5(2) . . . . ?
C3 Fe1 C2 C1 -60.8(3) 2_776 . . . ?
C3 Fe1 C2 C1 119.2(3) . . . . ?
C1 Fe1 C2 C1 180.000(2) 2_776 . . . ?
C2 Fe1 C2 C1 134(100) 2_776 . . . ?
C4 Fe1 C2 C3 141.9(2) 2_776 . . . ?
C4 Fe1 C2 C3 -38.1(2) . . . . ?
C5 Fe1 C2 C3 98.3(2) 2_776 . . . ?
C5 Fe1 C2 C3 -81.7(2) . . . . ?
C3 Fe1 C2 C3 180.000(1) 2_776 . . . ?
C1 Fe1 C2 C3 60.8(3) 2_776 . . . ?
C1 Fe1 C2 C3 -119.2(3) . . . . ?
C2 Fe1 C2 C3 14(100) 2_776 . . . ?
C4 Fe1 C2 C7 21.5(4) 2_776 . . . ?
C4 Fe1 C2 C7 -158.5(4) . . . . ?
C5 Fe1 C2 C7 -22.2(4) 2_776 . . . ?
C5 Fe1 C2 C7 157.8(4) . . . . ?
C3 Fe1 C2 C7 59.5(5) 2_776 . . . ?
C3 Fe1 C2 C7 -120.5(5) . . . . ?
C1 Fe1 C2 C7 -59.7(5) 2_776 . . . ?
C1 Fe1 C2 C7 120.3(5) . . . . ?
C2 Fe1 C2 C7 -106(100) 2_776 . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 -178.0(3) . . . . ?
Fe1 C2 C3 C4 59.5(2) . . . . ?
C1 C2 C3 C8 177.3(3) . . . . ?
C7 C2 C3 C8 -0.5(6) . . . . ?
Fe1 C2 C3 C8 -123.0(4) . . . . ?
C1 C2 C3 Fe1 -59.6(2) . . . . ?
C7 C2 C3 Fe1 122.5(4) . . . . ?
C4 Fe1 C3 C2 -61.2(3) 2_776 . . . ?
C4 Fe1 C3 C2 118.8(3) . . . . ?
C5 Fe1 C3 C2 -99.3(2) 2_776 . . . ?
C5 Fe1 C3 C2 80.7(2) . . . . ?
C3 Fe1 C3 C2 -123(100) 2_776 . . . ?
C1 Fe1 C3 C2 -143.0(2) 2_776 . . . ?
C1 Fe1 C3 C2 37.0(2) . . . . ?
C2 Fe1 C3 C2 180.000(1) 2_776 . . . ?
C4 Fe1 C3 C4 180.000(2) 2_776 . . . ?
C5 Fe1 C3 C4 142.0(2) 2_776 . . . ?
C5 Fe1 C3 C4 -38.0(2) . . . . ?
C3 Fe1 C3 C4 118(100) 2_776 . . . ?
C1 Fe1 C3 C4 98.3(2) 2_776 . . . ?
C1 Fe1 C3 C4 -81.7(2) . . . . ?
C2 Fe1 C3 C4 61.2(3) 2_776 . . . ?
C2 Fe1 C3 C4 -118.8(3) . . . . ?
C4 Fe1 C3 C8 60.1(5) 2_776 . . . ?
C4 Fe1 C3 C8 -119.9(5) . . . . ?
C5 Fe1 C3 C8 22.1(4) 2_776 . . . ?
C5 Fe1 C3 C8 -157.9(4) . . . . ?
C3 Fe1 C3 C8 -2(100) 2_776 . . . ?
C1 Fe1 C3 C8 -21.6(4) 2_776 . . . ?
C1 Fe1 C3 C8 158.4(4) . . . . ?
C2 Fe1 C3 C8 -58.6(5) 2_776 . . . ?
C2 Fe1 C3 C8 121.4(5) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C8 C3 C4 C5 -177.4(3) . . . . ?
Fe1 C3 C4 C5 60.7(2) . . . . ?
C2 C3 C4 C9 177.9(3) . . . . ?
C8 C3 C4 C9 0.4(6) . . . . ?
Fe1 C3 C4 C9 -121.5(4) . . . . ?
C2 C3 C4 Fe1 -60.7(2) . . . . ?
C8 C3 C4 Fe1 121.9(4) . . . . ?
C4 Fe1 C4 C5 -161(100) 2_776 . . . ?
C5 Fe1 C4 C5 180.0 2_776 . . . ?
C3 Fe1 C4 C5 62.0(3) 2_776 . . . ?
C3 Fe1 C4 C5 -118.0(3) . . . . ?
C1 Fe1 C4 C5 141.8(2) 2_776 . . . ?
C1 Fe1 C4 C5 -38.2(2) . . . . ?
C2 Fe1 C4 C5 99.1(2) 2_776 . . . ?
C2 Fe1 C4 C5 -80.9(2) . . . . ?
C4 Fe1 C4 C3 -43(100) 2_776 . . . ?
C5 Fe1 C4 C3 -62.0(3) 2_776 . . . ?
C5 Fe1 C4 C3 118.0(3) . . . . ?
C3 Fe1 C4 C3 180.000(2) 2_776 . . . ?
C1 Fe1 C4 C3 -100.2(2) 2_776 . . . ?
C1 Fe1 C4 C3 79.8(2) . . . . ?
C2 Fe1 C4 C3 -142.9(2) 2_776 . . . ?
C2 Fe1 C4 C3 37.1(2) . . . . ?
C4 Fe1 C4 C9 77(100) 2_776 . . . ?
C5 Fe1 C4 C9 58.5(5) 2_776 . . . ?
C5 Fe1 C4 C9 -121.5(5) . . . . ?
C3 Fe1 C4 C9 -59.5(5) 2_776 . . . ?
C3 Fe1 C4 C9 120.5(5) . . . . ?
C1 Fe1 C4 C9 20.3(4) 2_776 . . . ?
C1 Fe1 C4 C9 -159.7(4) . . . . ?
C2 Fe1 C4 C9 -22.4(4) 2_776 . . . ?
C2 Fe1 C4 C9 157.6(4) . . . . ?
C3 C4 C5 C1 0.0(4) . . . . ?
C9 C4 C5 C1 -177.8(3) . . . . ?
Fe1 C4 C5 C1 60.9(2) . . . . ?
C3 C4 C5 C10 178.1(3) . . . . ?
C9 C4 C5 C10 0.3(6) . . . . ?
Fe1 C4 C5 C10 -121.0(3) . . . . ?
C3 C4 C5 Fe1 -60.9(2) . . . . ?
C9 C4 C5 Fe1 121.3(4) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
C6 C1 C5 C4 179.1(3) . . . . ?
Fe1 C1 C5 C4 -60.4(2) . . . . ?
C2 C1 C5 C10 -178.2(3) . . . . ?
C6 C1 C5 C10 1.0(6) . . . . ?
Fe1 C1 C5 C10 121.5(3) . . . . ?
C2 C1 C5 Fe1 60.3(2) . . . . ?
C6 C1 C5 Fe1 -120.5(4) . . . . ?
C4 Fe1 C5 C4 180.0 2_776 . . . ?
C5 Fe1 C5 C4 18(100) 2_776 . . . ?
C3 Fe1 C5 C4 -141.7(2) 2_776 . . . ?
C3 Fe1 C5 C4 38.3(2) . . . . ?
C1 Fe1 C5 C4 -62.2(3) 2_776 . . . ?
C1 Fe1 C5 C4 117.8(3) . . . . ?
C2 Fe1 C5 C4 -98.9(2) 2_776 . . . ?
C2 Fe1 C5 C4 81.1(2) . . . . ?
C4 Fe1 C5 C1 62.2(3) 2_776 . . . ?
C4 Fe1 C5 C1 -117.8(3) . . . . ?
C5 Fe1 C5 C1 -99(100) 2_776 . . . ?
C3 Fe1 C5 C1 100.5(2) 2_776 . . . ?
C3 Fe1 C5 C1 -79.5(2) . . . . ?
C1 Fe1 C5 C1 180.000(3) 2_776 . . . ?
C2 Fe1 C5 C1 143.3(2) 2_776 . . . ?
C2 Fe1 C5 C1 -36.7(2) . . . . ?
C4 Fe1 C5 C10 -58.5(4) 2_776 . . . ?
C4 Fe1 C5 C10 121.5(4) . . . . ?
C5 Fe1 C5 C10 140(100) 2_776 . . . ?
C3 Fe1 C5 C10 -20.2(4) 2_776 . . . ?
C3 Fe1 C5 C10 159.8(4) . . . . ?
C1 Fe1 C5 C10 59.3(4) 2_776 . . . ?
C1 Fe1 C5 C10 -120.7(4) . . . . ?
C2 Fe1 C5 C10 22.6(4) 2_776 . . . ?
C2 Fe1 C5 C10 -157.4(4) . . . . ?
C61 B1 O1 C41 -71.7(4) . . . . ?
C71 B1 O1 C41 57.3(4) . . . . ?
C51 B1 O1 C41 175.9(3) . . . . ?
B1 O1 C41 C42 12.1(5) . . . . ?
B1 O1 C41 C43 -168.5(3) . . . . ?
O1 C41 C42 C43 179.2(3) . . . 2_675 ?
C43 C41 C42 C43 -0.2(6) . . . 2_675 ?
O1 C41 C43 C42 -179.2(3) . . . 2_675 ?
C42 C41 C43 C42 0.2(6) . . . 2_675 ?
O1 B1 C51 C52 46.3(4) . . . . ?
C61 B1 C51 C52 -72.4(4) . . . . ?
C71 B1 C51 C52 159.5(3) . . . . ?
O1 B1 C51 C56 -138.4(3) . . . . ?
C61 B1 C51 C56 102.9(4) . . . . ?
C71 B1 C51 C56 -25.2(5) . . . . ?
C56 C51 C52 F52 -174.5(3) . . . . ?
B1 C51 C52 F52 1.4(5) . . . . ?
C56 C51 C52 C53 3.5(5) . . . . ?
B1 C51 C52 C53 179.4(3) . . . . ?
F52 C52 C53 F53 -4.1(5) . . . . ?
C51 C52 C53 F53 177.9(3) . . . . ?
F52 C52 C53 C54 174.5(3) . . . . ?
C51 C52 C53 C54 -3.5(6) . . . . ?
F53 C53 C54 F54 0.2(5) . . . . ?
C52 C53 C54 F54 -178.5(3) . . . . ?
F53 C53 C54 C55 178.8(3) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
F54 C54 C55 F55 1.3(5) . . . . ?
C53 C54 C55 F55 -177.3(3) . . . . ?
F54 C54 C55 C56 -178.6(3) . . . . ?
C53 C54 C55 C56 2.8(5) . . . . ?
F55 C55 C56 F56 -2.1(5) . . . . ?
C54 C55 C56 F56 177.8(3) . . . . ?
F55 C55 C56 C51 177.4(3) . . . . ?
C54 C55 C56 C51 -2.8(6) . . . . ?
C52 C51 C56 F56 179.1(3) . . . . ?
B1 C51 C56 F56 3.5(5) . . . . ?
C52 C51 C56 C55 -0.3(5) . . . . ?
B1 C51 C56 C55 -175.9(3) . . . . ?
O1 B1 C61 C62 -7.5(4) . . . . ?
C71 B1 C61 C62 -130.2(3) . . . . ?
C51 B1 C61 C62 104.2(3) . . . . ?
O1 B1 C61 C66 -178.4(3) . . . . ?
C71 B1 C61 C66 58.8(4) . . . . ?
C51 B1 C61 C66 -66.8(3) . . . . ?
C66 C61 C62 F62 177.1(3) . . . . ?
B1 C61 C62 F62 5.6(5) . . . . ?
C66 C61 C62 C63 -1.9(4) . . . . ?
B1 C61 C62 C63 -173.4(3) . . . . ?
F62 C62 C63 F63 -0.3(4) . . . . ?
C61 C62 C63 F63 178.7(3) . . . . ?
F62 C62 C63 C64 -179.1(3) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
F63 C63 C64 F64 0.6(5) . . . . ?
C62 C63 C64 F64 179.4(3) . . . . ?
F63 C63 C64 C65 -177.6(3) . . . . ?
C62 C63 C64 C65 1.2(5) . . . . ?
F64 C64 C65 F65 -1.3(5) . . . . ?
C63 C64 C65 F65 176.9(3) . . . . ?
F64 C64 C65 C66 -178.5(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
F65 C65 C66 F66 -0.1(4) . . . . ?
C64 C65 C66 F66 177.0(3) . . . . ?
F65 C65 C66 C61 -179.0(3) . . . . ?
C64 C65 C66 C61 -1.9(5) . . . . ?
C62 C61 C66 F66 -176.1(3) . . . . ?
B1 C61 C66 F66 -3.9(4) . . . . ?
C62 C61 C66 C65 2.8(4) . . . . ?
B1 C61 C66 C65 175.0(3) . . . . ?
O1 B1 C71 C72 57.7(4) . . . . ?
C61 B1 C71 C72 -175.5(3) . . . . ?
C51 B1 C71 C72 -54.2(4) . . . . ?
O1 B1 C71 C76 -120.1(3) . . . . ?
C61 B1 C71 C76 6.7(5) . . . . ?
C51 B1 C71 C76 128.0(3) . . . . ?
C76 C71 C72 F72 179.2(3) . . . . ?
B1 C71 C72 F72 1.2(4) . . . . ?
C76 C71 C72 C73 -0.4(5) . . . . ?
B1 C71 C72 C73 -178.5(3) . . . . ?
F72 C72 C73 F73 -0.1(5) . . . . ?
C71 C72 C73 F73 179.6(3) . . . . ?
F72 C72 C73 C74 179.7(3) . . . . ?
C71 C72 C73 C74 -0.6(5) . . . . ?
F73 C73 C74 F74 0.7(5) . . . . ?
C72 C73 C74 F74 -179.1(3) . . . . ?
F73 C73 C74 C75 -179.5(3) . . . . ?
C72 C73 C74 C75 0.7(5) . . . . ?
F74 C74 C75 F75 -0.4(5) . . . . ?
C73 C74 C75 F75 179.8(3) . . . . ?
F74 C74 C75 C76 -180.0(3) . . . . ?
C73 C74 C75 C76 0.2(5) . . . . ?
F75 C75 C76 F76 -1.6(5) . . . . ?
C74 C75 C76 F76 177.9(3) . . . . ?
F75 C75 C76 C71 179.1(3) . . . . ?
C74 C75 C76 C71 -1.4(5) . . . . ?
C72 C71 C76 F76 -177.8(3) . . . . ?
B1 C71 C76 F76 0.0(5) . . . . ?
C72 C71 C76 C75 1.4(5) . . . . ?
B1 C71 C76 C75 179.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.352
_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_erk8969
_database_code_depnum_ccdc_archive 'CCDC 1822886'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H36 B2 F30 Fe O2'
_chemical_formula_weight         1532.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3457(3)
_cell_length_b                   14.5750(3)
_cell_length_c                   17.8933(4)
_cell_angle_alpha                91.771(1)
_cell_angle_beta                 97.044(1)
_cell_angle_gamma                102.641(1)
_cell_volume                     3364.49(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11984
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            green-orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35096
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11683
_reflns_number_gt                9407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

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

 A disordered dichloromethane molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek (2015) Acta 
 Cryst., C71, 9-18) was therefore used to remove mathematically the 
 effect of the solvent. 

;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 406 104 ' '


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+5.1589P] 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         11683
_refine_ls_number_parameters     938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40702(3) 0.37409(3) 0.25073(2) 0.02927(11) Uani 1 1 d . . .
C1 C 0.4257(3) 0.4922(2) 0.32467(17) 0.0379(7) Uani 1 1 d . . .
C2 C 0.5084(3) 0.4464(2) 0.34281(17) 0.0389(7) Uani 1 1 d . . .
C3 C 0.5625(2) 0.4466(2) 0.27909(17) 0.0372(7) Uani 1 1 d . . .
C4 C 0.5127(2) 0.4923(2) 0.22092(17) 0.0330(6) Uani 1 1 d . . .
C5 C 0.4285(2) 0.5210(2) 0.24934(17) 0.0353(7) Uani 1 1 d . . .
C6 C 0.3507(3) 0.5114(3) 0.3765(2) 0.0524(9) Uani 1 1 d . . .
H6A H 0.3447 0.4648 0.4150 0.079 Uiso 1 1 calc R . .
H6B H 0.2827 0.5072 0.3472 0.079 Uiso 1 1 calc R . .
H6C H 0.3761 0.5747 0.4010 0.079 Uiso 1 1 calc R . .
C7 C 0.5394(3) 0.4097(3) 0.41780(19) 0.0592(10) Uani 1 1 d . . .
H7A H 0.5915 0.4589 0.4483 0.089 Uiso 1 1 calc R . .
H7B H 0.5685 0.3546 0.4098 0.089 Uiso 1 1 calc R . .
H7C H 0.4785 0.3918 0.4441 0.089 Uiso 1 1 calc R . .
C8 C 0.6585(3) 0.4092(3) 0.2741(2) 0.0523(9) Uani 1 1 d . . .
H8A H 0.6607 0.3895 0.2216 0.078 Uiso 1 1 calc R . .
H8B H 0.6570 0.3551 0.3055 0.078 Uiso 1 1 calc R . .
H8C H 0.7200 0.4587 0.2921 0.078 Uiso 1 1 calc R . .
C9 C 0.5451(3) 0.5107(2) 0.14454(18) 0.0435(8) Uani 1 1 d . . .
H9A H 0.4842 0.5126 0.1084 0.065 Uiso 1 1 calc R . .
H9B H 0.5770 0.4603 0.1282 0.065 Uiso 1 1 calc R . .
H9C H 0.5953 0.5712 0.1470 0.065 Uiso 1 1 calc R . .
C10 C 0.3587(3) 0.5761(2) 0.2098(2) 0.0451(8) Uani 1 1 d . . .
H10A H 0.3906 0.6435 0.2179 0.068 Uiso 1 1 calc R . .
H10B H 0.2921 0.5628 0.2298 0.068 Uiso 1 1 calc R . .
H10C H 0.3473 0.5583 0.1556 0.068 Uiso 1 1 calc R . .
C11 C 0.2528(2) 0.3019(2) 0.21608(17) 0.0346(7) Uani 1 1 d . . .
C12 C 0.2958(2) 0.25717(19) 0.27784(17) 0.0346(7) Uani 1 1 d . . .
C13 C 0.3842(2) 0.2279(2) 0.25614(18) 0.0354(7) Uani 1 1 d . . .
C14 C 0.3945(2) 0.2537(2) 0.18096(17) 0.0365(7) Uani 1 1 d . . .
C15 C 0.3131(2) 0.3003(2) 0.15615(16) 0.0349(7) Uani 1 1 d . . .
C16 C 0.1565(3) 0.3405(3) 0.2137(2) 0.0500(9) Uani 1 1 d . . .
H16A H 0.1648 0.3973 0.1850 0.075 Uiso 1 1 calc R . .
H16B H 0.1454 0.3562 0.2653 0.075 Uiso 1 1 calc R . .
H16C H 0.0967 0.2930 0.1893 0.075 Uiso 1 1 calc R . .
C17 C 0.2534(3) 0.2423(2) 0.35153(19) 0.0482(8) Uani 1 1 d . . .
H17A H 0.2258 0.2966 0.3653 0.072 Uiso 1 1 calc R . .
H17B H 0.3089 0.2356 0.3908 0.072 Uiso 1 1 calc R . .
H17C H 0.1979 0.1851 0.3465 0.072 Uiso 1 1 calc R . .
C18 C 0.4531(3) 0.1761(2) 0.3020(2) 0.0493(8) Uani 1 1 d . . .
H18A H 0.4378 0.1101 0.2827 0.074 Uiso 1 1 calc R . .
H18B H 0.4409 0.1790 0.3548 0.074 Uiso 1 1 calc R . .
H18C H 0.5257 0.2052 0.2984 0.074 Uiso 1 1 calc R . .
C19 C 0.4750(3) 0.2337(2) 0.1355(2) 0.0507(9) Uani 1 1 d . . .
H19A H 0.5414 0.2425 0.1680 0.076 Uiso 1 1 calc R . .
H19B H 0.4823 0.2769 0.0946 0.076 Uiso 1 1 calc R . .
H19C H 0.4541 0.1686 0.1141 0.076 Uiso 1 1 calc R . .
C20 C 0.2925(3) 0.3368(2) 0.07947(18) 0.0496(9) Uani 1 1 d . . .
H20A H 0.2440 0.2875 0.0464 0.074 Uiso 1 1 calc R . .
H20B H 0.3576 0.3547 0.0580 0.074 Uiso 1 1 calc R . .
H20C H 0.2623 0.3919 0.0840 0.074 Uiso 1 1 calc R . .
B1 B -0.3451(3) 0.8892(2) 0.20003(18) 0.0294(7) Uani 1 1 d . . .
O1 O -0.26307(14) 0.83459(13) 0.18744(10) 0.0297(4) Uani 1 1 d . . .
B2 B -0.0139(2) 0.7120(2) 0.24482(18) 0.0281(7) Uani 1 1 d . . .
O2 O -0.09311(14) 0.76593(13) 0.21293(10) 0.0296(4) Uani 1 1 d . . .
C41 C -0.2022(2) 0.84118(18) 0.13655(15) 0.0265(6) Uani 1 1 d . . .
C42 C -0.2055(2) 0.87919(19) 0.06205(16) 0.0297(6) Uani 1 1 d . . .
C43 C -0.2750(2) 0.9176(2) 0.01594(16) 0.0344(7) Uani 1 1 d . . .
H43 H -0.3375 0.9261 0.0325 0.041 Uiso 1 1 calc R . .
C44 C -0.2511(2) 0.9435(2) -0.05584(17) 0.0383(7) Uani 1 1 d . . .
H44 H -0.2986 0.9698 -0.0875 0.046 Uiso 1 1 calc R . .
C45 C -0.1613(3) 0.9323(2) -0.08236(17) 0.0391(7) Uani 1 1 d . . .
H45 H -0.1478 0.9515 -0.1311 0.047 Uiso 1 1 calc R . .
C46 C -0.0894(2) 0.8923(2) -0.03686(16) 0.0330(7) Uani 1 1 d . . .
C47 C 0.0056(2) 0.8748(2) -0.05531(17) 0.0388(7) Uani 1 1 d . . .
H47 H 0.0273 0.8919 -0.1026 0.047 Uiso 1 1 calc R . .
C48 C 0.0663(2) 0.8337(2) -0.00572(18) 0.0385(7) Uani 1 1 d . . .
H48 H 0.1299 0.8239 -0.0193 0.046 Uiso 1 1 calc R . .
C49 C 0.0375(2) 0.8051(2) 0.06524(17) 0.0329(6) Uani 1 1 d . . .
H49 H 0.0806 0.7758 0.0983 0.039 Uiso 1 1 calc R . .
C50 C -0.0538(2) 0.82082(18) 0.08511(15) 0.0283(6) Uani 1 1 d . . .
C51 C -0.1145(2) 0.86607(19) 0.03428(15) 0.0286(6) Uani 1 1 d . . .
C52 C -0.1101(2) 0.80312(18) 0.15034(15) 0.0270(6) Uani 1 1 d . . .
C61 C -0.3670(2) 0.8678(2) 0.28689(15) 0.0292(6) Uani 1 1 d . . .
F62 F -0.37440(15) 0.70543(12) 0.26340(10) 0.0463(5) Uani 1 1 d . . .
C62 C -0.3784(2) 0.7774(2) 0.31156(17) 0.0357(7) Uani 1 1 d . . .
F63 F -0.40679(18) 0.66430(14) 0.40376(12) 0.0639(6) Uani 1 1 d . . .
C63 C -0.3972(3) 0.7534(2) 0.38346(18) 0.0437(8) Uani 1 1 d . . .
F64 F -0.42874(19) 0.79969(18) 0.50402(11) 0.0710(7) Uani 1 1 d . . .
C64 C -0.4073(3) 0.8222(3) 0.43440(18) 0.0477(9) Uani 1 1 d . . .
F65 F -0.40824(19) 0.97995(16) 0.46283(11) 0.0658(6) Uani 1 1 d . . .
C65 C -0.3977(3) 0.9130(3) 0.41344(17) 0.0452(8) Uani 1 1 d . . .
F66 F -0.37121(16) 1.02495(12) 0.32487(10) 0.0480(5) Uani 1 1 d . . .
C66 C -0.3782(2) 0.9338(2) 0.34157(17) 0.0363(7) Uani 1 1 d . . .
C71 C -0.4552(2) 0.84364(19) 0.14611(15) 0.0289(6) Uani 1 1 d . . .
F72 F -0.39575(13) 0.72762(11) 0.07745(9) 0.0357(4) Uani 1 1 d . . .
C72 C -0.4741(2) 0.76643(19) 0.09474(15) 0.0295(6) Uani 1 1 d . . .
F73 F -0.58288(14) 0.64685(12) 0.01081(9) 0.0417(4) Uani 1 1 d . . .
C73 C -0.5704(2) 0.72279(19) 0.05876(15) 0.0311(6) Uani 1 1 d . . .
F74 F -0.75043(13) 0.71350(13) 0.03886(10) 0.0419(4) Uani 1 1 d . . .
C74 C -0.6565(2) 0.7555(2) 0.07266(16) 0.0333(7) Uani 1 1 d . . .
F75 F -0.72485(13) 0.86526(12) 0.13789(10) 0.0420(4) Uani 1 1 d . . .
C75 C -0.6425(2) 0.8316(2) 0.12307(16) 0.0323(6) Uani 1 1 d . . .
F76 F -0.53682(13) 0.94872(12) 0.20641(10) 0.0391(4) Uani 1 1 d . . .
C76 C -0.5448(2) 0.8738(2) 0.15752(16) 0.0317(6) Uani 1 1 d . . .
C81 C -0.2911(2) 1.0008(2) 0.19168(16) 0.0318(6) Uani 1 1 d . . .
F82 F -0.41757(13) 1.03764(12) 0.09882(10) 0.0399(4) Uani 1 1 d . . .
C82 C -0.3267(2) 1.0643(2) 0.14558(16) 0.0336(7) Uani 1 1 d . . .
F83 F -0.31265(15) 1.21364(13) 0.09429(11) 0.0501(5) Uani 1 1 d . . .
C83 C -0.2737(3) 1.1565(2) 0.14196(17) 0.0378(7) Uani 1 1 d . . .
F84 F -0.12770(17) 1.27848(14) 0.18213(13) 0.0641(6) Uani 1 1 d . . .
C84 C -0.1804(3) 1.1892(2) 0.1854(2) 0.0449(8) Uani 1 1 d . . .
F85 F -0.04766(17) 1.16001(15) 0.27434(13) 0.0671(6) Uani 1 1 d . . .
C85 C -0.1399(3) 1.1293(2) 0.23189(19) 0.0445(8) Uani 1 1 d . . .
F86 F -0.15243(14) 0.98358(13) 0.28271(11) 0.0477(5) Uani 1 1 d . . .
C86 C -0.1959(2) 1.0377(2) 0.23464(17) 0.0359(7) Uani 1 1 d . . .
C91 C -0.0583(2) 0.6715(2) 0.32275(16) 0.0328(6) Uani 1 1 d . . .
F92 F -0.09136(18) 0.82024(14) 0.35468(11) 0.0561(5) Uani 1 1 d . . .
C92 C -0.0946(3) 0.7300(2) 0.37056(18) 0.0425(8) Uani 1 1 d . . .
F93 F -0.1684(2) 0.7622(2) 0.47954(13) 0.0848(8) Uani 1 1 d . . .
C93 C -0.1333(3) 0.7022(3) 0.4362(2) 0.0590(10) Uani 1 1 d . . .
F94 F -0.1708(3) 0.5841(2) 0.52252(15) 0.1091(11) Uani 1 1 d . . .
C94 C -0.1348(3) 0.6126(3) 0.4578(2) 0.0684(12) Uani 1 1 d . . .
F95 F -0.0974(3) 0.46469(18) 0.43501(15) 0.0999(10) Uani 1 1 d . . .
C95 C -0.0974(3) 0.5530(3) 0.4140(2) 0.0634(11) Uani 1 1 d . . .
F96 F -0.02683(18) 0.51796(13) 0.30825(11) 0.0584(6) Uani 1 1 d . . .
C96 C -0.0607(3) 0.5829(2) 0.34794(18) 0.0441(8) Uani 1 1 d . . .
C101 C -0.0184(2) 0.62529(19) 0.18273(16) 0.0297(6) Uani 1 1 d . . .
F102 F -0.19956(13) 0.57977(13) 0.18525(11) 0.0444(4) Uani 1 1 d . . .
C102 C -0.1133(2) 0.5635(2) 0.15967(16) 0.0337(7) Uani 1 1 d . . .
F103 F -0.22139(15) 0.42679(13) 0.09424(11) 0.0525(5) Uani 1 1 d . . .
C103 C -0.1270(2) 0.4834(2) 0.11321(17) 0.0387(7) Uani 1 1 d . . .
F104 F -0.05149(16) 0.38333(12) 0.04254(10) 0.0484(5) Uani 1 1 d . . .
C104 C -0.0420(3) 0.4616(2) 0.08675(16) 0.0359(7) Uani 1 1 d . . .
F105 F 0.13653(14) 0.50318(13) 0.07715(10) 0.0442(4) Uani 1 1 d . . .
C105 C 0.0532(2) 0.5212(2) 0.10568(16) 0.0343(7) Uani 1 1 d . . .
F106 F 0.15998(12) 0.65684(11) 0.16674(10) 0.0374(4) Uani 1 1 d . . .
C106 C 0.0632(2) 0.6013(2) 0.15215(16) 0.0302(6) Uani 1 1 d . . .
C111 C 0.0998(2) 0.78271(19) 0.27104(15) 0.0303(6) Uani 1 1 d . . .
F112 F 0.05570(14) 0.92547(11) 0.23225(10) 0.0424(4) Uani 1 1 d . . .
C112 C 0.1251(2) 0.8794(2) 0.26649(16) 0.0314(6) Uani 1 1 d . . .
F113 F 0.23828(16) 1.02940(12) 0.28694(12) 0.0551(5) Uani 1 1 d . . .
C113 C 0.2194(2) 0.9357(2) 0.29500(17) 0.0364(7) Uani 1 1 d . . .
F114 F 0.38761(14) 0.95154(14) 0.36010(12) 0.0555(5) Uani 1 1 d . . .
C114 C 0.2954(2) 0.8969(2) 0.33114(18) 0.0413(8) Uani 1 1 d . . .
F115 F 0.34847(16) 0.76123(15) 0.37237(14) 0.0653(6) Uani 1 1 d . . .
C115 C 0.2752(2) 0.8009(2) 0.33782(19) 0.0416(7) Uani 1 1 d . . .
F116 F 0.16332(14) 0.65390(12) 0.31869(11) 0.0449(4) Uani 1 1 d . . .
C116 C 0.1792(2) 0.7474(2) 0.30909(17) 0.0345(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 C14 2.086(3) . ?
Fe1 C15 2.090(3) . ?
Fe1 C1 2.090(3) . ?
Fe1 C13 2.093(3) . ?
Fe1 C2 2.093(3) . ?
Fe1 C5 2.099(3) . ?
Fe1 C4 2.103(3) . ?
Fe1 C11 2.103(3) . ?
Fe1 C3 2.104(3) . ?
Fe1 C12 2.112(3) . ?
C1 C2 1.420(5) . ?
C1 C5 1.426(4) . ?
C1 C6 1.508(4) . ?
C2 C3 1.422(4) . ?
C2 C7 1.504(5) . ?
C3 C4 1.426(4) . ?
C3 C8 1.509(4) . ?
C4 C5 1.425(4) . ?
C4 C9 1.498(4) . ?
C5 C10 1.488(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.420(4) . ?
C11 C12 1.425(4) . ?
C11 C16 1.508(4) . ?
C12 C13 1.431(4) . ?
C12 C17 1.501(4) . ?
C13 C14 1.423(4) . ?
C13 C18 1.499(4) . ?
C14 C15 1.435(4) . ?
C14 C19 1.496(4) . ?
C15 C20 1.502(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 O1 1.521(4) . ?
B1 C61 1.643(4) . ?
B1 C71 1.648(4) . ?
B1 C81 1.648(4) . ?
O1 C41 1.285(3) . ?
B2 O2 1.518(4) . ?
B2 C111 1.641(4) . ?
B2 C101 1.643(4) . ?
B2 C91 1.657(4) . ?
O2 C52 1.276(3) . ?
C41 C52 1.453(4) . ?
C41 C42 1.459(4) . ?
C42 C43 1.386(4) . ?
C42 C51 1.416(4) . ?
C43 C44 1.404(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.417(4) . ?
C45 H45 0.9500 . ?
C46 C51 1.399(4) . ?
C46 C47 1.422(4) . ?
C47 C48 1.368(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.419(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.417(4) . ?
C50 C52 1.464(4) . ?
C61 C62 1.386(4) . ?
C61 C66 1.394(4) . ?
F62 C62 1.351(3) . ?
C62 C63 1.382(4) . ?
F63 C63 1.342(4) . ?
C63 C64 1.375(5) . ?
F64 C64 1.347(4) . ?
C64 C65 1.369(5) . ?
F65 C65 1.338(4) . ?
C65 C66 1.373(4) . ?
F66 C66 1.357(3) . ?
C71 C72 1.389(4) . ?
C71 C76 1.396(4) . ?
F72 C72 1.355(3) . ?
C72 C73 1.373(4) . ?
F73 C73 1.347(3) . ?
C73 C74 1.383(4) . ?
F74 C74 1.329(3) . ?
C74 C75 1.373(4) . ?
F75 C75 1.348(3) . ?
C75 C76 1.374(4) . ?
F76 C76 1.355(3) . ?
C81 C82 1.381(4) . ?
C81 C86 1.389(4) . ?
F82 C82 1.359(3) . ?
C82 C83 1.382(4) . ?
F83 C83 1.348(4) . ?
C83 C84 1.364(5) . ?
F84 C84 1.344(4) . ?
C84 C85 1.374(5) . ?
F85 C85 1.342(4) . ?
C85 C86 1.385(4) . ?
F86 C86 1.348(3) . ?
C91 C96 1.376(4) . ?
C91 C92 1.390(4) . ?
F92 C92 1.346(4) . ?
C92 C93 1.377(5) . ?
F93 C93 1.346(4) . ?
C93 C94 1.369(6) . ?
F94 C94 1.351(4) . ?
C94 C95 1.364(6) . ?
F95 C95 1.352(5) . ?
C95 C96 1.381(5) . ?
F96 C96 1.352(4) . ?
C101 C106 1.382(4) . ?
C101 C102 1.391(4) . ?
F102 C102 1.354(3) . ?
C102 C103 1.377(4) . ?
F103 C103 1.343(4) . ?
C103 C104 1.375(4) . ?
F104 C104 1.342(3) . ?
C104 C105 1.370(4) . ?
F105 C105 1.351(3) . ?
C105 C106 1.384(4) . ?
F106 C106 1.356(3) . ?
C111 C112 1.383(4) . ?
C111 C116 1.391(4) . ?
F112 C112 1.357(3) . ?
C112 C113 1.372(4) . ?
F113 C113 1.349(3) . ?
C113 C114 1.370(5) . ?
F114 C114 1.344(3) . ?
C114 C115 1.377(5) . ?
F115 C115 1.340(4) . ?
C115 C116 1.375(4) . ?
F116 C116 1.352(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
C14 Fe1 C15 40.22(12) . . ?
C14 Fe1 C1 176.85(13) . . ?
C15 Fe1 C1 142.88(13) . . ?
C14 Fe1 C13 39.81(12) . . ?
C15 Fe1 C13 67.18(12) . . ?
C1 Fe1 C13 138.15(12) . . ?
C14 Fe1 C2 137.23(13) . . ?
C15 Fe1 C2 176.70(13) . . ?
C1 Fe1 C2 39.70(13) . . ?
C13 Fe1 C2 112.10(12) . . ?
C14 Fe1 C5 142.25(12) . . ?
C15 Fe1 C5 114.19(12) . . ?
C1 Fe1 C5 39.82(11) . . ?
C13 Fe1 C5 177.90(12) . . ?
C2 Fe1 C5 66.62(12) . . ?
C14 Fe1 C4 113.46(11) . . ?
C15 Fe1 C4 111.77(12) . . ?
C1 Fe1 C4 66.77(11) . . ?
C13 Fe1 C4 141.79(12) . . ?
C2 Fe1 C4 66.64(12) . . ?
C5 Fe1 C4 39.65(11) . . ?
C14 Fe1 C11 66.74(12) . . ?
C15 Fe1 C11 39.59(11) . . ?
C1 Fe1 C11 115.36(12) . . ?
C13 Fe1 C11 66.70(12) . . ?
C2 Fe1 C11 143.46(12) . . ?
C5 Fe1 C11 113.21(12) . . ?
C4 Fe1 C11 138.17(12) . . ?
C14 Fe1 C3 111.43(12) . . ?
C15 Fe1 C3 137.37(12) . . ?
C1 Fe1 C3 66.59(12) . . ?
C13 Fe1 C3 113.74(12) . . ?
C2 Fe1 C3 39.60(12) . . ?
C5 Fe1 C3 66.48(12) . . ?
C4 Fe1 C3 39.64(11) . . ?
C11 Fe1 C3 176.84(12) . . ?
C14 Fe1 C12 66.69(11) . . ?
C15 Fe1 C12 66.68(12) . . ?
C1 Fe1 C12 113.23(11) . . ?
C13 Fe1 C12 39.77(11) . . ?
C2 Fe1 C12 115.01(12) . . ?
C5 Fe1 C12 138.87(12) . . ?
C4 Fe1 C12 177.61(12) . . ?
C11 Fe1 C12 39.50(12) . . ?
C3 Fe1 C12 142.73(12) . . ?
C2 C1 C5 107.9(3) . . ?
C2 C1 C6 126.5(3) . . ?
C5 C1 C6 125.5(3) . . ?
C2 C1 Fe1 70.25(17) . . ?
C5 C1 Fe1 70.43(16) . . ?
C6 C1 Fe1 126.9(2) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 126.6(3) . . ?
C3 C2 C7 125.0(3) . . ?
C1 C2 Fe1 70.05(17) . . ?
C3 C2 Fe1 70.64(17) . . ?
C7 C2 Fe1 128.2(2) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 126.5(3) . . ?
C4 C3 C8 125.4(3) . . ?
C2 C3 Fe1 69.76(17) . . ?
C4 C3 Fe1 70.13(16) . . ?
C8 C3 Fe1 127.7(2) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 125.7(3) . . ?
C3 C4 C9 126.5(3) . . ?
C5 C4 Fe1 70.02(16) . . ?
C3 C4 Fe1 70.23(16) . . ?
C9 C4 Fe1 127.0(2) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 C10 126.6(3) . . ?
C1 C5 C10 125.3(3) . . ?
C4 C5 Fe1 70.33(16) . . ?
C1 C5 Fe1 69.76(17) . . ?
C10 C5 Fe1 128.1(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.6(3) . . ?
C15 C11 C16 125.9(3) . . ?
C12 C11 C16 125.5(3) . . ?
C15 C11 Fe1 69.69(16) . . ?
C12 C11 Fe1 70.59(17) . . ?
C16 C11 Fe1 127.7(2) . . ?
C11 C12 C13 107.8(3) . . ?
C11 C12 C17 125.4(3) . . ?
C13 C12 C17 126.8(3) . . ?
C11 C12 Fe1 69.91(16) . . ?
C13 C12 Fe1 69.37(16) . . ?
C17 C12 Fe1 127.1(2) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 C18 124.8(3) . . ?
C12 C13 C18 127.2(3) . . ?
C14 C13 Fe1 69.83(16) . . ?
C12 C13 Fe1 70.86(16) . . ?
C18 C13 Fe1 126.4(2) . . ?
C13 C14 C15 108.1(3) . . ?
C13 C14 C19 125.6(3) . . ?
C15 C14 C19 126.2(3) . . ?
C13 C14 Fe1 70.36(16) . . ?
C15 C14 Fe1 70.05(16) . . ?
C19 C14 Fe1 126.2(2) . . ?
C11 C15 C14 107.6(3) . . ?
C11 C15 C20 126.1(3) . . ?
C14 C15 C20 126.2(3) . . ?
C11 C15 Fe1 70.72(16) . . ?
C14 C15 Fe1 69.73(17) . . ?
C20 C15 Fe1 127.0(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 B1 C61 103.4(2) . . ?
O1 B1 C71 111.0(2) . . ?
C61 B1 C71 105.8(2) . . ?
O1 B1 C81 105.9(2) . . ?
C61 B1 C81 112.1(2) . . ?
C71 B1 C81 117.7(2) . . ?
C41 O1 B1 130.1(2) . . ?
O2 B2 C111 111.4(2) . . ?
O2 B2 C101 106.8(2) . . ?
C111 B2 C101 116.9(2) . . ?
O2 B2 C91 103.2(2) . . ?
C111 B2 C91 106.8(2) . . ?
C101 B2 C91 111.0(2) . . ?
C52 O2 B2 134.0(2) . . ?
O1 C41 C52 118.4(2) . . ?
O1 C41 C42 133.1(3) . . ?
C52 C41 C42 108.4(2) . . ?
C43 C42 C51 118.7(3) . . ?
C43 C42 C41 135.8(3) . . ?
C51 C42 C41 105.5(2) . . ?
C42 C43 C44 118.5(3) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 122.8(3) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C51 C46 C45 116.7(3) . . ?
C51 C46 C47 115.8(3) . . ?
C45 C46 C47 127.5(3) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 122.4(3) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C50 C49 C48 118.6(3) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 118.5(3) . . ?
C49 C50 C52 135.8(3) . . ?
C51 C50 C52 105.7(2) . . ?
C46 C51 C42 123.3(3) . . ?
C46 C51 C50 123.9(3) . . ?
C42 C51 C50 112.8(2) . . ?
O2 C52 C41 118.2(2) . . ?
O2 C52 C50 134.1(3) . . ?
C41 C52 C50 107.7(2) . . ?
C62 C61 C66 113.5(3) . . ?
C62 C61 B1 120.6(2) . . ?
C66 C61 B1 125.9(3) . . ?
F62 C62 C63 115.8(3) . . ?
F62 C62 C61 119.9(3) . . ?
C63 C62 C61 124.3(3) . . ?
F63 C63 C64 119.9(3) . . ?
F63 C63 C62 121.1(3) . . ?
C64 C63 C62 119.0(3) . . ?
F64 C64 C65 120.4(3) . . ?
F64 C64 C63 119.8(3) . . ?
C65 C64 C63 119.7(3) . . ?
F65 C65 C64 119.8(3) . . ?
F65 C65 C66 120.9(3) . . ?
C64 C65 C66 119.3(3) . . ?
F66 C66 C65 115.7(3) . . ?
F66 C66 C61 120.1(3) . . ?
C65 C66 C61 124.2(3) . . ?
C72 C71 C76 113.1(3) . . ?
C72 C71 B1 126.4(2) . . ?
C76 C71 B1 119.9(2) . . ?
F72 C72 C73 114.9(2) . . ?
F72 C72 C71 120.8(2) . . ?
C73 C72 C71 124.3(3) . . ?
F73 C73 C72 120.9(3) . . ?
F73 C73 C74 119.1(3) . . ?
C72 C73 C74 120.0(3) . . ?
F74 C74 C75 121.0(3) . . ?
F74 C74 C73 120.8(3) . . ?
C75 C74 C73 118.2(3) . . ?
F75 C75 C74 119.7(3) . . ?
F75 C75 C76 120.3(3) . . ?
C74 C75 C76 120.0(3) . . ?
F76 C76 C75 116.7(3) . . ?
F76 C76 C71 118.9(3) . . ?
C75 C76 C71 124.4(3) . . ?
C82 C81 C86 113.9(3) . . ?
C82 C81 B1 128.6(3) . . ?
C86 C81 B1 117.5(3) . . ?
F82 C82 C81 120.6(3) . . ?
F82 C82 C83 115.6(3) . . ?
C81 C82 C83 123.8(3) . . ?
F83 C83 C84 119.8(3) . . ?
F83 C83 C82 120.2(3) . . ?
C84 C83 C82 120.0(3) . . ?
F84 C84 C83 120.7(3) . . ?
F84 C84 C85 120.1(3) . . ?
C83 C84 C85 119.2(3) . . ?
F85 C85 C84 120.0(3) . . ?
F85 C85 C86 120.9(3) . . ?
C84 C85 C86 119.1(3) . . ?
F86 C86 C85 115.9(3) . . ?
F86 C86 C81 120.1(3) . . ?
C85 C86 C81 124.0(3) . . ?
C96 C91 C92 114.0(3) . . ?
C96 C91 B2 126.0(3) . . ?
C92 C91 B2 119.9(3) . . ?
F92 C92 C93 116.0(3) . . ?
F92 C92 C91 120.2(3) . . ?
C93 C92 C91 123.8(3) . . ?
F93 C93 C94 119.9(3) . . ?
F93 C93 C92 120.8(4) . . ?
C94 C93 C92 119.3(4) . . ?
F94 C94 C95 120.2(4) . . ?
F94 C94 C93 120.4(4) . . ?
C95 C94 C93 119.3(3) . . ?
F95 C95 C94 120.0(3) . . ?
F95 C95 C96 120.3(4) . . ?
C94 C95 C96 119.7(4) . . ?
F96 C96 C91 121.3(3) . . ?
F96 C96 C95 115.0(3) . . ?
C91 C96 C95 123.7(3) . . ?
C106 C101 C102 113.6(3) . . ?
C106 C101 B2 127.8(3) . . ?
C102 C101 B2 118.5(2) . . ?
F102 C102 C103 115.9(3) . . ?
F102 C102 C101 119.3(2) . . ?
C103 C102 C101 124.7(3) . . ?
F103 C103 C104 120.2(3) . . ?
F103 C103 C102 121.0(3) . . ?
C104 C103 C102 118.8(3) . . ?
F104 C104 C105 119.9(3) . . ?
F104 C104 C103 120.8(3) . . ?
C105 C104 C103 119.3(3) . . ?
F105 C105 C104 119.9(3) . . ?
F105 C105 C106 120.2(3) . . ?
C104 C105 C106 119.9(3) . . ?
F106 C106 C101 120.6(2) . . ?
F106 C106 C105 115.7(2) . . ?
C101 C106 C105 123.7(3) . . ?
C112 C111 C116 113.3(3) . . ?
C112 C111 B2 126.8(3) . . ?
C116 C111 B2 119.6(2) . . ?
F112 C112 C113 115.1(3) . . ?
F112 C112 C111 120.9(3) . . ?
C113 C112 C111 124.0(3) . . ?
F113 C113 C114 119.7(3) . . ?
F113 C113 C112 120.1(3) . . ?
C114 C113 C112 120.2(3) . . ?
F114 C114 C113 120.6(3) . . ?
F114 C114 C115 120.6(3) . . ?
C113 C114 C115 118.8(3) . . ?
F115 C115 C116 121.0(3) . . ?
F115 C115 C114 119.9(3) . . ?
C116 C115 C114 119.1(3) . . ?
F116 C116 C115 116.3(3) . . ?
F116 C116 C111 119.0(3) . . ?
C115 C116 C111 124.6(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
C14 Fe1 C1 C2 14(2) . . . . ?
C15 Fe1 C1 C2 -176.70(19) . . . . ?
C13 Fe1 C1 C2 62.5(3) . . . . ?
C5 Fe1 C1 C2 -118.3(3) . . . . ?
C4 Fe1 C1 C2 -80.87(19) . . . . ?
C11 Fe1 C1 C2 145.19(18) . . . . ?
C3 Fe1 C1 C2 -37.54(18) . . . . ?
C12 Fe1 C1 C2 101.73(19) . . . . ?
C14 Fe1 C1 C5 132(2) . . . . ?
C15 Fe1 C1 C5 -58.4(3) . . . . ?
C13 Fe1 C1 C5 -179.17(19) . . . . ?
C2 Fe1 C1 C5 118.3(3) . . . . ?
C4 Fe1 C1 C5 37.47(18) . . . . ?
C11 Fe1 C1 C5 -96.5(2) . . . . ?
C3 Fe1 C1 C5 80.80(19) . . . . ?
C12 Fe1 C1 C5 -139.92(18) . . . . ?
C14 Fe1 C1 C6 -107(2) . . . . ?
C15 Fe1 C1 C6 62.0(4) . . . . ?
C13 Fe1 C1 C6 -58.9(4) . . . . ?
C2 Fe1 C1 C6 -121.3(4) . . . . ?
C5 Fe1 C1 C6 120.3(4) . . . . ?
C4 Fe1 C1 C6 157.8(3) . . . . ?
C11 Fe1 C1 C6 23.8(3) . . . . ?
C3 Fe1 C1 C6 -158.9(3) . . . . ?
C12 Fe1 C1 C6 -19.6(3) . . . . ?
C5 C1 C2 C3 0.0(3) . . . . ?
C6 C1 C2 C3 -177.5(3) . . . . ?
Fe1 C1 C2 C3 60.6(2) . . . . ?
C5 C1 C2 C7 176.0(3) . . . . ?
C6 C1 C2 C7 -1.5(5) . . . . ?
Fe1 C1 C2 C7 -123.4(3) . . . . ?
C5 C1 C2 Fe1 -60.6(2) . . . . ?
C6 C1 C2 Fe1 121.9(3) . . . . ?
C14 Fe1 C2 C1 -178.88(18) . . . . ?
C15 Fe1 C2 C1 143(2) . . . . ?
C13 Fe1 C2 C1 -140.31(17) . . . . ?
C5 Fe1 C2 C1 37.88(17) . . . . ?
C4 Fe1 C2 C1 81.24(19) . . . . ?
C11 Fe1 C2 C1 -60.0(3) . . . . ?
C3 Fe1 C2 C1 118.7(3) . . . . ?
C12 Fe1 C2 C1 -96.85(19) . . . . ?
C14 Fe1 C2 C3 62.4(2) . . . . ?
C15 Fe1 C2 C3 24(2) . . . . ?
C1 Fe1 C2 C3 -118.7(3) . . . . ?
C13 Fe1 C2 C3 101.00(19) . . . . ?
C5 Fe1 C2 C3 -80.82(19) . . . . ?
C4 Fe1 C2 C3 -37.45(17) . . . . ?
C11 Fe1 C2 C3 -178.7(2) . . . . ?
C12 Fe1 C2 C3 144.45(18) . . . . ?
C14 Fe1 C2 C7 -57.4(4) . . . . ?
C15 Fe1 C2 C7 -96(2) . . . . ?
C1 Fe1 C2 C7 121.4(4) . . . . ?
C13 Fe1 C2 C7 -18.9(4) . . . . ?
C5 Fe1 C2 C7 159.3(4) . . . . ?
C4 Fe1 C2 C7 -157.3(4) . . . . ?
C11 Fe1 C2 C7 61.4(4) . . . . ?
C3 Fe1 C2 C7 -119.9(4) . . . . ?
C12 Fe1 C2 C7 24.6(4) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C7 C2 C3 C4 -176.4(3) . . . . ?
Fe1 C2 C3 C4 59.9(2) . . . . ?
C1 C2 C3 C8 177.2(3) . . . . ?
C7 C2 C3 C8 1.1(5) . . . . ?
Fe1 C2 C3 C8 -122.5(3) . . . . ?
C1 C2 C3 Fe1 -60.2(2) . . . . ?
C7 C2 C3 Fe1 123.6(3) . . . . ?
C14 Fe1 C3 C2 -139.71(19) . . . . ?
C15 Fe1 C3 C2 -178.00(19) . . . . ?
C1 Fe1 C3 C2 37.63(18) . . . . ?
C13 Fe1 C3 C2 -96.5(2) . . . . ?
C5 Fe1 C3 C2 81.22(19) . . . . ?
C4 Fe1 C3 C2 118.9(3) . . . . ?
C11 Fe1 C3 C2 166(2) . . . . ?
C12 Fe1 C3 C2 -60.5(3) . . . . ?
C14 Fe1 C3 C4 101.34(19) . . . . ?
C15 Fe1 C3 C4 63.1(2) . . . . ?
C1 Fe1 C3 C4 -81.31(19) . . . . ?
C13 Fe1 C3 C4 144.55(17) . . . . ?
C2 Fe1 C3 C4 -118.9(3) . . . . ?
C5 Fe1 C3 C4 -37.73(17) . . . . ?
C11 Fe1 C3 C4 47(2) . . . . ?
C12 Fe1 C3 C4 -179.40(19) . . . . ?
C14 Fe1 C3 C8 -18.6(3) . . . . ?
C15 Fe1 C3 C8 -56.9(4) . . . . ?
C1 Fe1 C3 C8 158.7(3) . . . . ?
C13 Fe1 C3 C8 24.6(3) . . . . ?
C2 Fe1 C3 C8 121.1(4) . . . . ?
C5 Fe1 C3 C8 -157.7(3) . . . . ?
C4 Fe1 C3 C8 -119.9(4) . . . . ?
C11 Fe1 C3 C8 -73(2) . . . . ?
C12 Fe1 C3 C8 60.7(4) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C8 C3 C4 C5 -177.0(3) . . . . ?
Fe1 C3 C4 C5 60.22(19) . . . . ?
C2 C3 C4 C9 178.3(3) . . . . ?
C8 C3 C4 C9 0.7(5) . . . . ?
Fe1 C3 C4 C9 -122.0(3) . . . . ?
C2 C3 C4 Fe1 -59.7(2) . . . . ?
C8 C3 C4 Fe1 122.7(3) . . . . ?
C14 Fe1 C4 C5 145.80(18) . . . . ?
C15 Fe1 C4 C5 102.10(19) . . . . ?
C1 Fe1 C4 C5 -37.63(18) . . . . ?
C13 Fe1 C4 C5 -177.6(2) . . . . ?
C2 Fe1 C4 C5 -81.02(19) . . . . ?
C11 Fe1 C4 C5 65.0(2) . . . . ?
C3 Fe1 C4 C5 -118.4(3) . . . . ?
C12 Fe1 C4 C5 53(3) . . . . ?
C14 Fe1 C4 C3 -95.8(2) . . . . ?
C15 Fe1 C4 C3 -139.45(18) . . . . ?
C1 Fe1 C4 C3 80.82(19) . . . . ?
C13 Fe1 C4 C3 -59.1(3) . . . . ?
C2 Fe1 C4 C3 37.42(18) . . . . ?
C5 Fe1 C4 C3 118.4(3) . . . . ?
C11 Fe1 C4 C3 -176.52(19) . . . . ?
C12 Fe1 C4 C3 171(3) . . . . ?
C14 Fe1 C4 C9 25.6(3) . . . . ?
C15 Fe1 C4 C9 -18.1(3) . . . . ?
C1 Fe1 C4 C9 -157.8(3) . . . . ?
C13 Fe1 C4 C9 62.3(4) . . . . ?
C2 Fe1 C4 C9 158.8(3) . . . . ?
C5 Fe1 C4 C9 -120.2(4) . . . . ?
C11 Fe1 C4 C9 -55.1(3) . . . . ?
C3 Fe1 C4 C9 121.4(3) . . . . ?
C12 Fe1 C4 C9 -67(3) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C9 C4 C5 C1 -178.3(3) . . . . ?
Fe1 C4 C5 C1 59.8(2) . . . . ?
C3 C4 C5 C10 176.3(3) . . . . ?
C9 C4 C5 C10 -1.5(5) . . . . ?
Fe1 C4 C5 C10 -123.4(3) . . . . ?
C3 C4 C5 Fe1 -60.3(2) . . . . ?
C9 C4 C5 Fe1 121.8(3) . . . . ?
C2 C1 C5 C4 0.3(3) . . . . ?
C6 C1 C5 C4 177.8(3) . . . . ?
Fe1 C1 C5 C4 -60.2(2) . . . . ?
C2 C1 C5 C10 -176.5(3) . . . . ?
C6 C1 C5 C10 1.0(5) . . . . ?
Fe1 C1 C5 C10 123.0(3) . . . . ?
C2 C1 C5 Fe1 60.5(2) . . . . ?
C6 C1 C5 Fe1 -122.0(3) . . . . ?
C14 Fe1 C5 C4 -57.4(3) . . . . ?
C15 Fe1 C5 C4 -95.45(19) . . . . ?
C1 Fe1 C5 C4 118.8(3) . . . . ?
C13 Fe1 C5 C4 134(3) . . . . ?
C2 Fe1 C5 C4 81.05(19) . . . . ?
C11 Fe1 C5 C4 -138.86(18) . . . . ?
C3 Fe1 C5 C4 37.72(18) . . . . ?
C12 Fe1 C5 C4 -177.10(18) . . . . ?
C14 Fe1 C5 C1 -176.2(2) . . . . ?
C15 Fe1 C5 C1 145.72(18) . . . . ?
C13 Fe1 C5 C1 15(4) . . . . ?
C2 Fe1 C5 C1 -37.77(19) . . . . ?
C4 Fe1 C5 C1 -118.8(3) . . . . ?
C11 Fe1 C5 C1 102.3(2) . . . . ?
C3 Fe1 C5 C1 -81.1(2) . . . . ?
C12 Fe1 C5 C1 64.1(3) . . . . ?
C14 Fe1 C5 C10 64.2(4) . . . . ?
C15 Fe1 C5 C10 26.1(3) . . . . ?
C1 Fe1 C5 C10 -119.6(4) . . . . ?
C13 Fe1 C5 C10 -104(3) . . . . ?
C2 Fe1 C5 C10 -157.4(3) . . . . ?
C4 Fe1 C5 C10 121.6(3) . . . . ?
C11 Fe1 C5 C10 -17.3(3) . . . . ?
C3 Fe1 C5 C10 159.3(3) . . . . ?
C12 Fe1 C5 C10 -55.5(3) . . . . ?
C14 Fe1 C11 C15 -38.34(18) . . . . ?
C1 Fe1 C11 C15 144.25(18) . . . . ?
C13 Fe1 C11 C15 -81.85(19) . . . . ?
C2 Fe1 C11 C15 -178.0(2) . . . . ?
C5 Fe1 C11 C15 100.43(19) . . . . ?
C4 Fe1 C11 C15 61.4(2) . . . . ?
C3 Fe1 C11 C15 17(2) . . . . ?
C12 Fe1 C11 C15 -119.4(2) . . . . ?
C14 Fe1 C11 C12 81.04(18) . . . . ?
C15 Fe1 C11 C12 119.4(2) . . . . ?
C1 Fe1 C11 C12 -96.38(19) . . . . ?
C13 Fe1 C11 C12 37.52(17) . . . . ?
C2 Fe1 C11 C12 -58.6(3) . . . . ?
C5 Fe1 C11 C12 -140.19(17) . . . . ?
C4 Fe1 C11 C12 -179.20(18) . . . . ?
C3 Fe1 C11 C12 136(2) . . . . ?
C14 Fe1 C11 C16 -158.6(3) . . . . ?
C15 Fe1 C11 C16 -120.2(4) . . . . ?
C1 Fe1 C11 C16 24.0(3) . . . . ?
C13 Fe1 C11 C16 157.9(3) . . . . ?
C2 Fe1 C11 C16 61.8(4) . . . . ?
C5 Fe1 C11 C16 -19.8(3) . . . . ?
C4 Fe1 C11 C16 -58.8(3) . . . . ?
C3 Fe1 C11 C16 -103(2) . . . . ?
C12 Fe1 C11 C16 120.4(4) . . . . ?
C15 C11 C12 C13 0.3(3) . . . . ?
C16 C11 C12 C13 177.7(3) . . . . ?
Fe1 C11 C12 C13 -59.2(2) . . . . ?
C15 C11 C12 C17 -178.6(3) . . . . ?
C16 C11 C12 C17 -1.1(5) . . . . ?
Fe1 C11 C12 C17 121.9(3) . . . . ?
C15 C11 C12 Fe1 59.56(19) . . . . ?
C16 C11 C12 Fe1 -123.0(3) . . . . ?
C14 Fe1 C12 C11 -81.18(19) . . . . ?
C15 Fe1 C12 C11 -37.21(17) . . . . ?
C1 Fe1 C12 C11 102.25(19) . . . . ?
C13 Fe1 C12 C11 -119.0(3) . . . . ?
C2 Fe1 C12 C11 145.89(18) . . . . ?
C5 Fe1 C12 C11 63.4(2) . . . . ?
C4 Fe1 C12 C11 13(3) . . . . ?
C3 Fe1 C12 C11 -176.38(19) . . . . ?
C14 Fe1 C12 C13 37.84(18) . . . . ?
C15 Fe1 C12 C13 81.82(19) . . . . ?
C1 Fe1 C12 C13 -138.72(19) . . . . ?
C2 Fe1 C12 C13 -95.1(2) . . . . ?
C5 Fe1 C12 C13 -177.53(19) . . . . ?
C4 Fe1 C12 C13 132(3) . . . . ?
C11 Fe1 C12 C13 119.0(3) . . . . ?
C3 Fe1 C12 C13 -57.4(3) . . . . ?
C14 Fe1 C12 C17 159.1(3) . . . . ?
C15 Fe1 C12 C17 -157.0(3) . . . . ?
C1 Fe1 C12 C17 -17.5(3) . . . . ?
C13 Fe1 C12 C17 121.2(4) . . . . ?
C2 Fe1 C12 C17 26.1(3) . . . . ?
C5 Fe1 C12 C17 -56.3(4) . . . . ?
C4 Fe1 C12 C17 -107(3) . . . . ?
C11 Fe1 C12 C17 -119.7(4) . . . . ?
C3 Fe1 C12 C17 63.9(4) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C17 C12 C13 C14 178.2(3) . . . . ?
Fe1 C12 C13 C14 -60.3(2) . . . . ?
C11 C12 C13 C18 -178.7(3) . . . . ?
C17 C12 C13 C18 0.2(5) . . . . ?
Fe1 C12 C13 C18 121.7(3) . . . . ?
C11 C12 C13 Fe1 59.58(19) . . . . ?
C17 C12 C13 Fe1 -121.6(3) . . . . ?
C15 Fe1 C13 C14 37.90(18) . . . . ?
C1 Fe1 C13 C14 -176.3(2) . . . . ?
C2 Fe1 C13 C14 -138.61(19) . . . . ?
C5 Fe1 C13 C14 169(3) . . . . ?
C4 Fe1 C13 C14 -58.8(3) . . . . ?
C11 Fe1 C13 C14 81.09(19) . . . . ?
C3 Fe1 C13 C14 -95.5(2) . . . . ?
C12 Fe1 C13 C14 118.4(3) . . . . ?
C14 Fe1 C13 C12 -118.4(3) . . . . ?
C15 Fe1 C13 C12 -80.46(19) . . . . ?
C1 Fe1 C13 C12 65.3(3) . . . . ?
C2 Fe1 C13 C12 103.0(2) . . . . ?
C5 Fe1 C13 C12 51(3) . . . . ?
C4 Fe1 C13 C12 -177.12(19) . . . . ?
C11 Fe1 C13 C12 -37.27(18) . . . . ?
C3 Fe1 C13 C12 146.15(18) . . . . ?
C14 Fe1 C13 C18 119.0(3) . . . . ?
C15 Fe1 C13 C18 156.9(3) . . . . ?
C1 Fe1 C13 C18 -57.3(3) . . . . ?
C2 Fe1 C13 C18 -19.6(3) . . . . ?
C5 Fe1 C13 C18 -72(3) . . . . ?
C4 Fe1 C13 C18 60.3(4) . . . . ?
C11 Fe1 C13 C18 -159.9(3) . . . . ?
C3 Fe1 C13 C18 23.5(3) . . . . ?
C12 Fe1 C13 C18 -122.6(4) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C18 C13 C14 C15 178.8(3) . . . . ?
Fe1 C13 C14 C15 -60.1(2) . . . . ?
C12 C13 C14 C19 -178.0(3) . . . . ?
C18 C13 C14 C19 0.0(5) . . . . ?
Fe1 C13 C14 C19 121.0(3) . . . . ?
C12 C13 C14 Fe1 60.9(2) . . . . ?
C18 C13 C14 Fe1 -121.0(3) . . . . ?
C15 Fe1 C14 C13 -118.7(2) . . . . ?
C1 Fe1 C14 C13 51(2) . . . . ?
C2 Fe1 C14 C13 64.4(2) . . . . ?
C5 Fe1 C14 C13 -179.3(2) . . . . ?
C4 Fe1 C14 C13 144.80(18) . . . . ?
C11 Fe1 C14 C13 -80.98(19) . . . . ?
C3 Fe1 C14 C13 101.81(19) . . . . ?
C12 Fe1 C14 C13 -37.81(18) . . . . ?
C1 Fe1 C14 C15 170(2) . . . . ?
C13 Fe1 C14 C15 118.7(2) . . . . ?
C2 Fe1 C14 C15 -176.84(18) . . . . ?
C5 Fe1 C14 C15 -60.6(3) . . . . ?
C4 Fe1 C14 C15 -96.48(18) . . . . ?
C11 Fe1 C14 C15 37.75(17) . . . . ?
C3 Fe1 C14 C15 -139.46(17) . . . . ?
C12 Fe1 C14 C15 80.92(19) . . . . ?
C15 Fe1 C14 C19 120.9(4) . . . . ?
C1 Fe1 C14 C19 -69(2) . . . . ?
C13 Fe1 C14 C19 -120.4(4) . . . . ?
C2 Fe1 C14 C19 -55.9(4) . . . . ?
C5 Fe1 C14 C19 60.3(4) . . . . ?
C4 Fe1 C14 C19 24.4(3) . . . . ?
C11 Fe1 C14 C19 158.7(3) . . . . ?
C3 Fe1 C14 C19 -18.6(3) . . . . ?
C12 Fe1 C14 C19 -158.2(3) . . . . ?
C12 C11 C15 C14 0.2(3) . . . . ?
C16 C11 C15 C14 -177.3(3) . . . . ?
Fe1 C11 C15 C14 60.3(2) . . . . ?
C12 C11 C15 C20 177.5(3) . . . . ?
C16 C11 C15 C20 0.1(5) . . . . ?
Fe1 C11 C15 C20 -122.3(3) . . . . ?
C12 C11 C15 Fe1 -60.1(2) . . . . ?
C16 C11 C15 Fe1 122.5(3) . . . . ?
C13 C14 C15 C11 -0.6(3) . . . . ?
C19 C14 C15 C11 178.2(3) . . . . ?
Fe1 C14 C15 C11 -60.90(19) . . . . ?
C13 C14 C15 C20 -178.0(3) . . . . ?
C19 C14 C15 C20 0.9(5) . . . . ?
Fe1 C14 C15 C20 121.7(3) . . . . ?
C13 C14 C15 Fe1 60.3(2) . . . . ?
C19 C14 C15 Fe1 -120.9(3) . . . . ?
C14 Fe1 C15 C11 118.0(2) . . . . ?
C1 Fe1 C15 C11 -61.0(3) . . . . ?
C13 Fe1 C15 C11 80.52(19) . . . . ?
C2 Fe1 C15 C11 159(2) . . . . ?
C5 Fe1 C15 C11 -97.74(19) . . . . ?
C4 Fe1 C15 C11 -140.90(18) . . . . ?
C3 Fe1 C15 C11 -178.65(18) . . . . ?
C12 Fe1 C15 C11 37.13(17) . . . . ?
C1 Fe1 C15 C14 -179.09(19) . . . . ?
C13 Fe1 C15 C14 -37.53(17) . . . . ?
C2 Fe1 C15 C14 41(2) . . . . ?
C5 Fe1 C15 C14 144.21(17) . . . . ?
C4 Fe1 C15 C14 101.05(18) . . . . ?
C11 Fe1 C15 C14 -118.0(2) . . . . ?
C3 Fe1 C15 C14 63.3(2) . . . . ?
C12 Fe1 C15 C14 -80.92(18) . . . . ?
C14 Fe1 C15 C20 -120.7(4) . . . . ?
C1 Fe1 C15 C20 60.2(4) . . . . ?
C13 Fe1 C15 C20 -158.3(3) . . . . ?
C2 Fe1 C15 C20 -80(2) . . . . ?
C5 Fe1 C15 C20 23.5(3) . . . . ?
C4 Fe1 C15 C20 -19.7(3) . . . . ?
C11 Fe1 C15 C20 121.2(4) . . . . ?
C3 Fe1 C15 C20 -57.4(4) . . . . ?
C12 Fe1 C15 C20 158.4(3) . . . . ?
C61 B1 O1 C41 -163.6(2) . . . . ?
C71 B1 O1 C41 83.3(3) . . . . ?
C81 B1 O1 C41 -45.6(4) . . . . ?
C111 B2 O2 C52 76.0(4) . . . . ?
C101 B2 O2 C52 -52.8(4) . . . . ?
C91 B2 O2 C52 -169.8(3) . . . . ?
B1 O1 C41 C52 160.8(3) . . . . ?
B1 O1 C41 C42 -20.8(5) . . . . ?
O1 C41 C42 C43 -4.0(6) . . . . ?
C52 C41 C42 C43 174.6(3) . . . . ?
O1 C41 C42 C51 179.5(3) . . . . ?
C52 C41 C42 C51 -1.9(3) . . . . ?
C51 C42 C43 C44 -1.2(4) . . . . ?
C41 C42 C43 C44 -177.4(3) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C51 -0.1(4) . . . . ?
C44 C45 C46 C47 179.3(3) . . . . ?
C51 C46 C47 C48 0.8(4) . . . . ?
C45 C46 C47 C48 -178.6(3) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C51 -0.9(4) . . . . ?
C48 C49 C50 C52 -180.0(3) . . . . ?
C45 C46 C51 C42 -1.1(4) . . . . ?
C47 C46 C51 C42 179.4(3) . . . . ?
C45 C46 C51 C50 176.7(3) . . . . ?
C47 C46 C51 C50 -2.8(4) . . . . ?
C43 C42 C51 C46 1.8(4) . . . . ?
C41 C42 C51 C46 179.0(2) . . . . ?
C43 C42 C51 C50 -176.2(2) . . . . ?
C41 C42 C51 C50 1.1(3) . . . . ?
C49 C50 C51 C46 2.9(4) . . . . ?
C52 C50 C51 C46 -177.8(2) . . . . ?
C49 C50 C51 C42 -179.1(2) . . . . ?
C52 C50 C51 C42 0.2(3) . . . . ?
B2 O2 C52 C41 173.4(3) . . . . ?
B2 O2 C52 C50 -9.1(5) . . . . ?
O1 C41 C52 O2 -0.9(4) . . . . ?
C42 C41 C52 O2 -179.8(2) . . . . ?
O1 C41 C52 C50 -179.1(2) . . . . ?
C42 C41 C52 C50 2.1(3) . . . . ?
C49 C50 C52 O2 0.0(5) . . . . ?
C51 C50 C52 O2 -179.2(3) . . . . ?
C49 C50 C52 C41 177.7(3) . . . . ?
C51 C50 C52 C41 -1.4(3) . . . . ?
O1 B1 C61 C62 -44.5(3) . . . . ?
C71 B1 C61 C62 72.3(3) . . . . ?
C81 B1 C61 C62 -158.1(3) . . . . ?
O1 B1 C61 C66 136.9(3) . . . . ?
C71 B1 C61 C66 -106.3(3) . . . . ?
C81 B1 C61 C66 23.3(4) . . . . ?
C66 C61 C62 F62 176.9(3) . . . . ?
B1 C61 C62 F62 -1.9(4) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
B1 C61 C62 C63 -179.8(3) . . . . ?
F62 C62 C63 F63 2.4(5) . . . . ?
C61 C62 C63 F63 -179.6(3) . . . . ?
F62 C62 C63 C64 -176.9(3) . . . . ?
C61 C62 C63 C64 1.2(5) . . . . ?
F63 C63 C64 F64 -1.3(5) . . . . ?
C62 C63 C64 F64 178.0(3) . . . . ?
F63 C63 C64 C65 -179.8(3) . . . . ?
C62 C63 C64 C65 -0.6(5) . . . . ?
F64 C64 C65 F65 1.0(5) . . . . ?
C63 C64 C65 F65 179.5(3) . . . . ?
F64 C64 C65 C66 -178.5(3) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
F65 C65 C66 F66 -0.4(5) . . . . ?
C64 C65 C66 F66 179.1(3) . . . . ?
F65 C65 C66 C61 -179.5(3) . . . . ?
C64 C65 C66 C61 0.0(5) . . . . ?
C62 C61 C66 F66 -178.6(3) . . . . ?
B1 C61 C66 F66 0.1(4) . . . . ?
C62 C61 C66 C65 0.5(4) . . . . ?
B1 C61 C66 C65 179.2(3) . . . . ?
O1 B1 C71 C72 -0.5(4) . . . . ?
C61 B1 C71 C72 -112.1(3) . . . . ?
C81 B1 C71 C72 121.8(3) . . . . ?
O1 B1 C71 C76 169.8(2) . . . . ?
C61 B1 C71 C76 58.3(3) . . . . ?
C81 B1 C71 C76 -67.9(3) . . . . ?
C76 C71 C72 F72 -179.5(2) . . . . ?
B1 C71 C72 F72 -8.6(4) . . . . ?
C76 C71 C72 C73 -0.5(4) . . . . ?
B1 C71 C72 C73 170.4(3) . . . . ?
F72 C72 C73 F73 0.5(4) . . . . ?
C71 C72 C73 F73 -178.6(3) . . . . ?
F72 C72 C73 C74 179.3(2) . . . . ?
C71 C72 C73 C74 0.2(4) . . . . ?
F73 C73 C74 F74 -0.6(4) . . . . ?
C72 C73 C74 F74 -179.3(3) . . . . ?
F73 C73 C74 C75 178.5(2) . . . . ?
C72 C73 C74 C75 -0.3(4) . . . . ?
F74 C74 C75 F75 -0.9(4) . . . . ?
C73 C74 C75 F75 -180.0(3) . . . . ?
F74 C74 C75 C76 179.8(3) . . . . ?
C73 C74 C75 C76 0.7(4) . . . . ?
F75 C75 C76 F76 0.5(4) . . . . ?
C74 C75 C76 F76 179.8(2) . . . . ?
F75 C75 C76 C71 179.6(3) . . . . ?
C74 C75 C76 C71 -1.2(5) . . . . ?
C72 C71 C76 F76 -180.0(2) . . . . ?
B1 C71 C76 F76 8.4(4) . . . . ?
C72 C71 C76 C75 1.0(4) . . . . ?
B1 C71 C76 C75 -170.6(3) . . . . ?
O1 B1 C81 C82 126.2(3) . . . . ?
C61 B1 C81 C82 -121.7(3) . . . . ?
C71 B1 C81 C82 1.4(4) . . . . ?
O1 B1 C81 C86 -52.2(3) . . . . ?
C61 B1 C81 C86 59.9(3) . . . . ?
C71 B1 C81 C86 -177.0(2) . . . . ?
C86 C81 C82 F82 178.3(2) . . . . ?
B1 C81 C82 F82 -0.1(4) . . . . ?
C86 C81 C82 C83 -0.2(4) . . . . ?
B1 C81 C82 C83 -178.6(3) . . . . ?
F82 C82 C83 F83 0.0(4) . . . . ?
C81 C82 C83 F83 178.6(3) . . . . ?
F82 C82 C83 C84 -178.4(3) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
F83 C83 C84 F84 1.2(5) . . . . ?
C82 C83 C84 F84 179.6(3) . . . . ?
F83 C83 C84 C85 -177.9(3) . . . . ?
C82 C83 C84 C85 0.6(5) . . . . ?
F84 C84 C85 F85 0.1(5) . . . . ?
C83 C84 C85 F85 179.2(3) . . . . ?
F84 C84 C85 C86 179.6(3) . . . . ?
C83 C84 C85 C86 -1.3(5) . . . . ?
F85 C85 C86 F86 0.9(5) . . . . ?
C84 C85 C86 F86 -178.6(3) . . . . ?
F85 C85 C86 C81 -179.1(3) . . . . ?
C84 C85 C86 C81 1.4(5) . . . . ?
C82 C81 C86 F86 179.4(2) . . . . ?
B1 C81 C86 F86 -2.0(4) . . . . ?
C82 C81 C86 C85 -0.6(4) . . . . ?
B1 C81 C86 C85 178.0(3) . . . . ?
O2 B2 C91 C96 138.3(3) . . . . ?
C111 B2 C91 C96 -104.1(3) . . . . ?
C101 B2 C91 C96 24.3(4) . . . . ?
O2 B2 C91 C92 -43.7(3) . . . . ?
C111 B2 C91 C92 73.8(3) . . . . ?
C101 B2 C91 C92 -157.8(3) . . . . ?
C96 C91 C92 F92 176.4(3) . . . . ?
B2 C91 C92 F92 -1.7(4) . . . . ?
C96 C91 C92 C93 -2.2(5) . . . . ?
B2 C91 C92 C93 179.7(3) . . . . ?
F92 C92 C93 F93 2.1(5) . . . . ?
C91 C92 C93 F93 -179.2(3) . . . . ?
F92 C92 C93 C94 -177.2(4) . . . . ?
C91 C92 C93 C94 1.5(6) . . . . ?
F93 C93 C94 F94 -0.3(7) . . . . ?
C92 C93 C94 F94 179.0(4) . . . . ?
F93 C93 C94 C95 -178.9(4) . . . . ?
C92 C93 C94 C95 0.4(7) . . . . ?
F94 C94 C95 F95 0.7(7) . . . . ?
C93 C94 C95 F95 179.3(4) . . . . ?
F94 C94 C95 C96 -179.9(4) . . . . ?
C93 C94 C95 C96 -1.3(7) . . . . ?
C92 C91 C96 F96 -179.3(3) . . . . ?
B2 C91 C96 F96 -1.2(5) . . . . ?
C92 C91 C96 C95 1.1(5) . . . . ?
B2 C91 C96 C95 179.1(3) . . . . ?
F95 C95 C96 F96 0.3(6) . . . . ?
C94 C95 C96 F96 -179.1(4) . . . . ?
F95 C95 C96 C91 179.9(3) . . . . ?
C94 C95 C96 C91 0.5(6) . . . . ?
O2 B2 C101 C106 129.0(3) . . . . ?
C111 B2 C101 C106 3.5(4) . . . . ?
C91 B2 C101 C106 -119.2(3) . . . . ?
O2 B2 C101 C102 -55.0(3) . . . . ?
C111 B2 C101 C102 179.5(3) . . . . ?
C91 B2 C101 C102 56.7(3) . . . . ?
C106 C101 C102 F102 -179.5(3) . . . . ?
B2 C101 C102 F102 4.0(4) . . . . ?
C106 C101 C102 C103 2.4(4) . . . . ?
B2 C101 C102 C103 -174.1(3) . . . . ?
F102 C102 C103 F103 1.1(4) . . . . ?
C101 C102 C103 F103 179.3(3) . . . . ?
F102 C102 C103 C104 -178.5(3) . . . . ?
C101 C102 C103 C104 -0.3(5) . . . . ?
F103 C103 C104 F104 -0.8(5) . . . . ?
C102 C103 C104 F104 178.7(3) . . . . ?
F103 C103 C104 C105 178.8(3) . . . . ?
C102 C103 C104 C105 -1.6(5) . . . . ?
F104 C104 C105 F105 2.9(4) . . . . ?
C103 C104 C105 F105 -176.8(3) . . . . ?
F104 C104 C105 C106 -179.1(3) . . . . ?
C103 C104 C105 C106 1.3(5) . . . . ?
C102 C101 C106 F106 177.2(2) . . . . ?
B2 C101 C106 F106 -6.7(4) . . . . ?
C102 C101 C106 C105 -2.8(4) . . . . ?
B2 C101 C106 C105 173.3(3) . . . . ?
F105 C105 C106 F106 -0.9(4) . . . . ?
C104 C105 C106 F106 -178.9(3) . . . . ?
F105 C105 C106 C101 179.1(3) . . . . ?
C104 C105 C106 C101 1.1(5) . . . . ?
O2 B2 C111 C112 0.2(4) . . . . ?
C101 B2 C111 C112 123.4(3) . . . . ?
C91 B2 C111 C112 -111.7(3) . . . . ?
O2 B2 C111 C116 173.1(2) . . . . ?
C101 B2 C111 C116 -63.7(3) . . . . ?
C91 B2 C111 C116 61.2(3) . . . . ?
C116 C111 C112 F112 -178.9(2) . . . . ?
B2 C111 C112 F112 -5.7(4) . . . . ?
C116 C111 C112 C113 1.2(4) . . . . ?
B2 C111 C112 C113 174.5(3) . . . . ?
F112 C112 C113 F113 -1.0(4) . . . . ?
C111 C112 C113 F113 178.9(3) . . . . ?
F112 C112 C113 C114 179.6(3) . . . . ?
C111 C112 C113 C114 -0.5(5) . . . . ?
F113 C113 C114 F114 1.5(5) . . . . ?
C112 C113 C114 F114 -179.2(3) . . . . ?
F113 C113 C114 C115 -179.1(3) . . . . ?
C112 C113 C114 C115 0.3(5) . . . . ?
F114 C114 C115 F115 -1.1(5) . . . . ?
C113 C114 C115 F115 179.4(3) . . . . ?
F114 C114 C115 C116 178.5(3) . . . . ?
C113 C114 C115 C116 -0.9(5) . . . . ?
F115 C115 C116 F116 0.9(5) . . . . ?
C114 C115 C116 F116 -178.7(3) . . . . ?
F115 C115 C116 C111 -178.5(3) . . . . ?
C114 C115 C116 C111 1.9(5) . . . . ?
C112 C111 C116 F116 178.7(2) . . . . ?
B2 C111 C116 F116 4.9(4) . . . . ?
C112 C111 C116 C115 -1.9(4) . . . . ?
B2 C111 C116 C115 -175.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.333
_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_erk8958
_database_code_depnum_ccdc_archive 'CCDC 1822885'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H25 B2 Cl4 F30 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1619.31

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3556(6)
_cell_length_b                   14.9486(7)
_cell_length_c                   17.5414(8)
_cell_angle_alpha                95.477(3)
_cell_angle_beta                 111.222(3)
_cell_angle_gamma                102.632(3)
_cell_volume                     3126.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5198
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      66.0308
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606

_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            44978
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_full        66.67
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_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.
;

_reflns_number_total             10958
_reflns_number_gt                7134
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1609
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         10958
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     116
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+1.0928P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.5664(3) 0.2781(3) 0.7728(3) 0.0286(9) Uani d . . . 1.0 . .
C C1 0.8756(3) 0.8447(3) 0.7547(3) 0.0373(9) Uani d . . . 1.0 . .
O O1 0.47112(19) 0.32003(17) 0.73041(15) 0.0285(5) Uani d . . . 1.0 . .
B B2 0.2048(3) 0.4199(3) 0.7143(3) 0.0294(9) Uani d . . . 1.0 . .
O O2 0.28263(19) 0.36851(17) 0.69722(15) 0.0273(5) Uani d . . . 1.0 . .
C C11 0.8012(3) 0.8673(3) 0.7914(3) 0.0390(9) Uani d . . . 1.0 . .
C C12 0.7770(4) 0.8178(3) 0.8494(3) 0.0479(11) Uani d . . . 1.0 . .
H H12 0.8079 0.7673 0.864 0.058 Uiso calc U . R 1.0 . .
C C13 0.7086(4) 0.8424(4) 0.8850(3) 0.0601(14) Uani d . . . 1.0 . .
H H13 0.6917 0.8084 0.9239 0.072 Uiso calc U . R 1.0 . .
C C14 0.6638(4) 0.9163(4) 0.8650(3) 0.0594(14) Uani d . . . 1.0 . .
H H14 0.6166 0.9329 0.8902 0.071 Uiso calc U . R 1.0 . .
C C15 0.6876(4) 0.9661(4) 0.8081(3) 0.0531(12) Uani d . . . 1.0 . .
H H15 0.6575 1.0173 0.7948 0.064 Uiso calc U . R 1.0 . .
C C16 0.7537(3) 0.9418(3) 0.7716(3) 0.0413(10) Uani d . . . 1.0 . .
H H16 0.7684 0.9755 0.7318 0.05 Uiso calc U . R 1.0 . .
C C21 0.8592(3) 0.8592(3) 0.6715(2) 0.0376(9) Uani d . . . 1.0 . .
C C22 0.7516(4) 0.8492(3) 0.6111(3) 0.0469(11) Uani d . . . 1.0 . .
H H22 0.6886 0.8303 0.6249 0.056 Uiso calc U . R 1.0 . .
C C23 0.7362(5) 0.8663(3) 0.5327(3) 0.0575(14) Uani d . . . 1.0 . .
H H23 0.6631 0.8585 0.4923 0.069 Uiso calc U . R 1.0 . .
C C24 0.8278(6) 0.8950(4) 0.5131(3) 0.0684(17) Uani d . . . 1.0 . .
H H24 0.817 0.9076 0.4591 0.082 Uiso calc U . R 1.0 . .
C C25 0.9351(5) 0.9057(4) 0.5703(3) 0.0640(15) Uani d . . . 1.0 . .
H H25 0.9972 0.9256 0.5556 0.077 Uiso calc U . R 1.0 . .
C C26 0.9512(4) 0.8870(3) 0.6497(3) 0.0484(11) Uani d . . . 1.0 . .
H H26 1.0245 0.8931 0.689 0.058 Uiso calc U . R 1.0 . .
C C31 0.9668(3) 0.8095(3) 0.8022(3) 0.0385(9) Uani d . . . 1.0 . .
C C32 1.0189(4) 0.8368(3) 0.8892(3) 0.0423(10) Uani d . . . 1.0 . .
H H32 0.9943 0.8794 0.9171 0.051 Uiso calc U . R 1.0 . .
C C33 1.1055(4) 0.8024(3) 0.9346(3) 0.0487(11) Uani d . . . 1.0 . .
H H33 1.1414 0.8223 0.9934 0.058 Uiso calc U . R 1.0 . .
C C34 1.1399(3) 0.7389(3) 0.8941(3) 0.0443(11) Uani d . . . 1.0 . .
H H34 1.1984 0.7144 0.9255 0.053 Uiso calc U . R 1.0 . .
C C35 1.0904(4) 0.7108(3) 0.8087(3) 0.0448(10) Uani d . . . 1.0 . .
H H35 1.1144 0.6666 0.782 0.054 Uiso calc U . R 1.0 . .
C C36 1.0055(4) 0.7467(3) 0.7616(3) 0.0428(10) Uani d . . . 1.0 . .
H H36 0.9735 0.7293 0.7026 0.051 Uiso calc U . R 1.0 . .
C C41 0.4260(3) 0.3407(2) 0.6588(2) 0.0263(8) Uani d . . . 1.0 . .
C C42 0.4560(3) 0.3465(2) 0.5877(2) 0.0274(8) Uani d . . . 1.0 . .
C C43 0.5416(3) 0.3314(3) 0.5670(2) 0.0339(9) Uani d . . . 1.0 . .
H H43 0.5999 0.3113 0.6047 0.041 Uiso calc U . R 1.0 . .
C C44 0.5413(3) 0.3466(3) 0.4886(3) 0.0401(10) Uani d . . . 1.0 . .
H H44 0.6004 0.336 0.4744 0.048 Uiso calc U . R 1.0 . .
C C45 0.4589(3) 0.3760(3) 0.4321(3) 0.0383(9) Uani d . . . 1.0 . .
H H45 0.4621 0.3855 0.3801 0.046 Uiso calc U . R 1.0 . .
C C46 0.3684(3) 0.3924(3) 0.4514(2) 0.0321(8) Uani d . . . 1.0 . .
C C47 0.2757(3) 0.4194(3) 0.4000(2) 0.0342(9) Uani d . . . 1.0 . .
H H47 0.2702 0.4307 0.3465 0.041 Uiso calc U . R 1.0 . .
C C48 0.1933(3) 0.4293(3) 0.4266(2) 0.0345(9) Uani d . . . 1.0 . .
H H48 0.1314 0.4469 0.3904 0.041 Uiso calc U . R 1.0 . .
C C49 0.1970(3) 0.4145(3) 0.5057(2) 0.0298(8) Uani d . . . 1.0 . .
H H49 0.1385 0.4212 0.5225 0.036 Uiso calc U . R 1.0 . .
C C50 0.2879(3) 0.3900(2) 0.5581(2) 0.0275(8) Uani d . . . 1.0 . .
C C51 0.3710(3) 0.3773(2) 0.5289(2) 0.0288(8) Uani d . . . 1.0 . .
C C52 0.3226(3) 0.3671(2) 0.6411(2) 0.0265(8) Uani d . . . 1.0 . .
C C61 0.5470(3) 0.1805(3) 0.7103(2) 0.0296(8) Uani d . . . 1.0 . .
C C62 0.6233(3) 0.1555(3) 0.6823(2) 0.0294(8) Uani d . . . 1.0 . .
F F62 0.72667(17) 0.21251(15) 0.70412(13) 0.0345(5) Uani d . . . 1.0 . .
C C63 0.6018(3) 0.0701(3) 0.6310(2) 0.0345(9) Uani d . . . 1.0 . .
F F63 0.68036(19) 0.04961(16) 0.60745(14) 0.0424(6) Uani d . . . 1.0 . .
C C64 0.4996(4) 0.0071(3) 0.6055(2) 0.0367(9) Uani d . . . 1.0 . .
F F64 0.4778(2) -0.07600(16) 0.55682(14) 0.0476(6) Uani d . . . 1.0 . .
C C65 0.4191(3) 0.0286(3) 0.6294(2) 0.0378(9) Uani d . . . 1.0 . .
F F65 0.31708(19) -0.03120(16) 0.60216(16) 0.0506(6) Uani d . . . 1.0 . .
C C66 0.4439(3) 0.1141(3) 0.6805(2) 0.0314(8) Uani d . . . 1.0 . .
F F66 0.36204(17) 0.13120(16) 0.70211(15) 0.0402(5) Uani d . . . 1.0 . .
C C71 0.6887(3) 0.3536(2) 0.8033(2) 0.0257(7) Uani d . . . 1.0 . .
C C72 0.7831(3) 0.3296(2) 0.8530(2) 0.0277(8) Uani d . . . 1.0 . .
F F72 0.77131(16) 0.24164(14) 0.86992(13) 0.0321(5) Uani d . . . 1.0 . .
C C73 0.8898(3) 0.3881(3) 0.8871(2) 0.0308(8) Uani d . . . 1.0 . .
F F73 0.97657(16) 0.35848(16) 0.93334(14) 0.0404(5) Uani d . . . 1.0 . .
C C74 0.9073(3) 0.4785(3) 0.8742(2) 0.0319(8) Uani d . . . 1.0 . .
F F74 1.01006(17) 0.53748(16) 0.90705(14) 0.0409(5) Uani d . . . 1.0 . .
C C75 0.8174(3) 0.5080(2) 0.8270(2) 0.0291(8) Uani d . . . 1.0 . .
F F75 0.83256(18) 0.59593(14) 0.81405(13) 0.0365(5) Uani d . . . 1.0 . .
C C76 0.7114(3) 0.4461(3) 0.7934(2) 0.0274(8) Uani d . . . 1.0 . .
F F76 0.62853(16) 0.48110(14) 0.74746(13) 0.0329(5) Uani d . . . 1.0 . .
C C81 0.5487(3) 0.2602(3) 0.8589(2) 0.0282(8) Uani d . . . 1.0 . .
C C82 0.5331(3) 0.3323(3) 0.9070(2) 0.0288(8) Uani d . . . 1.0 . .
F F82 0.53056(17) 0.41417(14) 0.88233(13) 0.0350(5) Uani d . . . 1.0 . .
C C83 0.5236(3) 0.3260(3) 0.9827(2) 0.0337(9) Uani d . . . 1.0 . .
F F83 0.50923(19) 0.39810(17) 1.02562(14) 0.0445(6) Uani d . . . 1.0 . .
C C84 0.5308(3) 0.2464(3) 1.0141(2) 0.0392(10) Uani d . . . 1.0 . .
F F84 0.5234(2) 0.2394(2) 1.08782(15) 0.0550(7) Uani d . . . 1.0 . .
C C85 0.5462(3) 0.1734(3) 0.9700(3) 0.0389(9) Uani d . . . 1.0 . .
F F85 0.5542(2) 0.09489(18) 1.00053(16) 0.0555(7) Uani d . . . 1.0 . .
C C86 0.5548(3) 0.1818(3) 0.8944(2) 0.0321(8) Uani d . . . 1.0 . .
F F86 0.5697(2) 0.10598(15) 0.85553(14) 0.0422(6) Uani d . . . 1.0 . .
C C91 0.2400(3) 0.5258(3) 0.6971(2) 0.0307(8) Uani d . . . 1.0 . .
C C92 0.3526(3) 0.5757(3) 0.7343(2) 0.0349(9) Uani d . . . 1.0 . .
F F92 0.42698(17) 0.53821(16) 0.78564(14) 0.0399(5) Uani d . . . 1.0 . .
C C93 0.3952(4) 0.6633(3) 0.7217(3) 0.0443(10) Uani d . . . 1.0 . .
F F93 0.5055(2) 0.70527(18) 0.75722(18) 0.0612(8) Uani d . . . 1.0 . .
C C94 0.3248(5) 0.7076(3) 0.6719(3) 0.0570(13) Uani d . . . 1.0 . .
F F94 0.3635(3) 0.7931(2) 0.6601(2) 0.0867(11) Uani d . . . 1.0 . .
C C95 0.2119(5) 0.6626(3) 0.6346(3) 0.0513(12) Uani d . . . 1.0 . .
F F95 0.1398(3) 0.7046(2) 0.58675(18) 0.0740(9) Uani d . . . 1.0 . .
C C96 0.1729(4) 0.5733(3) 0.6455(3) 0.0385(9) Uani d . . . 1.0 . .
F F96 0.0625(2) 0.53291(18) 0.60241(15) 0.0454(6) Uani d . . . 1.0 . .
C C101 0.0725(3) 0.3610(3) 0.6624(2) 0.0296(8) Uani d . . . 1.0 . .
C C102 -0.0100(3) 0.3925(3) 0.6769(2) 0.0311(8) Uani d . . . 1.0 . .
F F102 0.01796(16) 0.47356(15) 0.73130(13) 0.0343(5) Uani d . . . 1.0 . .
C C103 -0.1224(3) 0.3472(3) 0.6390(2) 0.0316(8) Uani d . . . 1.0 . .
F F103 -0.19728(17) 0.38478(16) 0.65452(14) 0.0390(5) Uani d . . . 1.0 . .
C C104 -0.1574(3) 0.2643(3) 0.5834(2) 0.0335(9) Uani d . . . 1.0 . .
F F104 -0.26663(17) 0.22034(17) 0.54338(14) 0.0405(5) Uani d . . . 1.0 . .
C C105 -0.0789(3) 0.2277(3) 0.5689(2) 0.0326(8) Uani d . . . 1.0 . .
F F105 -0.11054(18) 0.14545(15) 0.51634(14) 0.0409(5) Uani d . . . 1.0 . .
C C106 0.0332(3) 0.2762(3) 0.6076(2) 0.0311(8) Uani d . . . 1.0 . .
F F106 0.10433(17) 0.23502(15) 0.58850(14) 0.0381(5) Uani d . . . 1.0 . .
C C111 0.2286(3) 0.4154(2) 0.8123(2) 0.0261(8) Uani d . . . 1.0 . .
C C112 0.2343(3) 0.4863(3) 0.8719(2) 0.0283(8) Uani d . . . 1.0 . .
F F112 0.23173(17) 0.57236(14) 0.85409(13) 0.0337(5) Uani d . . . 1.0 . .
C C113 0.2426(3) 0.4768(3) 0.9515(2) 0.0302(8) Uani d . . . 1.0 . .
F F113 0.24244(18) 0.54841(16) 1.00383(13) 0.0382(5) Uani d . . . 1.0 . .
C C114 0.2510(3) 0.3934(3) 0.9758(2) 0.0341(9) Uani d . . . 1.0 . .
F F114 0.2611(2) 0.38237(18) 1.05350(14) 0.0472(6) Uani d . . . 1.0 . .
C C115 0.2484(3) 0.3212(3) 0.9205(2) 0.0355(9) Uani d . . . 1.0 . .
F F115 0.2585(2) 0.23900(17) 0.94392(16) 0.0510(6) Uani d . . . 1.0 . .
C C116 0.2364(3) 0.3321(3) 0.8407(2) 0.0306(8) Uani d . . . 1.0 . .
F F116 0.22792(18) 0.25563(14) 0.78889(14) 0.0371(5) Uani d . . . 1.0 . .
C C121 0.9664(7) 0.1658(6) 0.8267(6) 0.061(2) Uani d U P D 0.764(17) A 1
H H120 0.8887 0.1682 0.8145 0.073 Uiso calc U P R 0.764(17) A 1
H H121 1.0143 0.2308 0.8419 0.073 Uiso calc U P R 0.764(17) A 1
Cl Cl1 0.9727(2) 0.1090(2) 0.7377(3) 0.0547(10) Uani d U P D 0.764(17) A 1
Cl Cl2 1.0102(4) 0.1095(6) 0.9109(3) 0.0875(17) Uani d U P D 0.764(17) A 1
C C131 0.956(3) 0.1510(19) 0.8623(19) 0.071(7) Uani d U P D 0.236(17) A 2
H H130 0.8755 0.1384 0.8517 0.085 Uiso calc U P R 0.236(17) A 2
H H131 0.9934 0.2158 0.8937 0.085 Uiso calc U P R 0.236(17) A 2
Cl Cl1A 1.0123(16) 0.0741(10) 0.9222(11) 0.085(4) Uani d U P D 0.236(17) A 2
Cl Cl2A 0.9706(11) 0.1406(18) 0.7678(15) 0.106(5) Uani d U P D 0.236(17) A 2
C C122 0.2523(6) 1.0433(4) 0.8283(4) 0.0400(19) Uani d U P D 0.583(7) B 1
H H122 0.308 1.0998 0.8293 0.048 Uiso calc U P R 0.583(7) B 1
H H123 0.1771 1.0521 0.8005 0.048 Uiso calc U P R 0.583(7) B 1
Cl Cl3 0.2643(3) 0.9435(3) 0.7705(3) 0.0829(11) Uani d U P D 0.583(7) B 1
Cl Cl4 0.2739(3) 1.02933(19) 0.9293(2) 0.0724(12) Uani d U P D 0.583(7) B 1
C C132 0.3155(15) 0.9862(13) 0.8379(11) 0.114(7) Uani d U P D 0.417(7) B 2
H H132 0.375 0.9713 0.884 0.137 Uiso calc U P R 0.417(7) B 2
H H133 0.3514 1.0426 0.8221 0.137 Uiso calc U P R 0.417(7) B 2
Cl Cl3A 0.2267(6) 1.0149(4) 0.8760(5) 0.115(2) Uani d U P D 0.417(7) B 2
Cl Cl4A 0.2679(6) 0.8971(7) 0.7554(5) 0.131(3) Uani d U P D 0.417(7) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.522(5) ?
B1 C71 . 1.635(5) ?
B1 C81 . 1.649(6) ?
B1 C61 . 1.649(6) ?
C1 C21 . 1.440(6) ?
C1 C11 . 1.444(6) ?
C1 C31 . 1.444(6) ?
O1 C41 . 1.282(4) ?
B2 O2 . 1.514(5) ?
B2 C91 . 1.639(6) ?
B2 C111 . 1.642(6) ?
B2 C101 . 1.651(5) ?
O2 C52 . 1.279(4) ?
C11 C12 . 1.402(6) ?
C11 C16 . 1.409(6) ?
C12 C13 . 1.370(7) ?
C12 H12 . 0.95 ?
C13 C14 . 1.383(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(7) ?
C14 H14 . 0.95 ?
C15 C16 . 1.353(6) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C26 . 1.406(7) ?
C21 C22 . 1.409(6) ?
C22 C23 . 1.373(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.380(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.395(7) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.402(6) ?
C31 C36 . 1.415(6) ?
C32 C33 . 1.382(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.384(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.377(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.389(6) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C42 . 1.446(5) ?
C41 C52 . 1.453(5) ?
C42 C43 . 1.374(5) ?
C42 C51 . 1.427(5) ?
C43 C44 . 1.414(6) ?
C43 H43 . 0.95 ?
C44 C45 . 1.376(6) ?
C44 H44 . 0.95 ?
C45 C46 . 1.430(6) ?
C45 H45 . 0.95 ?
C46 C51 . 1.388(5) ?
C46 C47 . 1.410(5) ?
C47 C48 . 1.371(6) ?
C47 H47 . 0.95 ?
C48 C49 . 1.412(6) ?
C48 H48 . 0.95 ?
C49 C50 . 1.379(5) ?
C49 H49 . 0.95 ?
C50 C51 . 1.419(5) ?
C50 C52 . 1.459(5) ?
C61 C62 . 1.384(5) ?
C61 C66 . 1.391(5) ?
C62 F62 . 1.349(4) ?
C62 C63 . 1.398(5) ?
C63 F63 . 1.340(5) ?
C63 C64 . 1.366(6) ?
C64 F64 . 1.347(4) ?
C64 C65 . 1.374(6) ?
C65 F65 . 1.341(5) ?
C65 C66 . 1.389(5) ?
C66 F66 . 1.345(4) ?
C71 C76 . 1.390(5) ?
C71 C72 . 1.394(5) ?
C72 F72 . 1.363(4) ?
C72 C73 . 1.375(5) ?
C73 F73 . 1.346(4) ?
C73 C74 . 1.374(6) ?
C74 F74 . 1.340(4) ?
C74 C75 . 1.379(5) ?
C75 F75 . 1.340(4) ?
C75 C76 . 1.388(5) ?
C76 F76 . 1.356(4) ?
C81 C86 . 1.383(5) ?
C81 C82 . 1.403(5) ?
C82 F82 . 1.340(4) ?
C82 C83 . 1.389(6) ?
C83 F83 . 1.343(4) ?
C83 C84 . 1.367(6) ?
C84 F84 . 1.344(5) ?
C84 C85 . 1.372(6) ?
C85 F85 . 1.345(5) ?
C85 C86 . 1.386(6) ?
C86 F86 . 1.356(4) ?
C91 C96 . 1.391(5) ?
C91 C92 . 1.397(6) ?
C92 F92 . 1.343(5) ?
C92 C93 . 1.381(6) ?
C93 F93 . 1.344(5) ?
C93 C94 . 1.369(7) ?
C94 F94 . 1.335(5) ?
C94 C95 . 1.382(8) ?
C95 F95 . 1.344(5) ?
C95 C96 . 1.381(6) ?
C96 F96 . 1.352(5) ?
C101 C102 . 1.381(5) ?
C101 C106 . 1.385(5) ?
C102 F102 . 1.357(4) ?
C102 C103 . 1.380(5) ?
C103 F103 . 1.343(4) ?
C103 C104 . 1.375(5) ?
C104 F104 . 1.343(4) ?
C104 C105 . 1.372(5) ?
C105 F105 . 1.347(4) ?
C105 C106 . 1.386(5) ?
C106 F106 . 1.357(4) ?
C111 C112 . 1.385(5) ?
C111 C116 . 1.396(5) ?
C112 F112 . 1.358(4) ?
C112 C113 . 1.382(5) ?
C113 F113 . 1.343(4) ?
C113 C114 . 1.371(6) ?
C114 F114 . 1.350(4) ?
C114 C115 . 1.367(6) ?
C115 F115 . 1.350(5) ?
C115 C116 . 1.380(6) ?
C116 F116 . 1.348(4) ?
C121 Cl1 . 1.742(7) ?
C121 Cl2 . 1.749(8) ?
C121 H120 . 0.99 ?
C121 H121 . 0.99 ?
C131 Cl2A . 1.736(15) ?
C131 Cl1A . 1.741(15) ?
C131 H130 . 0.99 ?
C131 H131 . 0.99 ?
C122 Cl4 . 1.730(8) ?
C122 Cl3 . 1.792(7) ?
C122 H122 . 0.99 ?
C122 H123 . 0.99 ?
C132 Cl3A . 1.667(13) ?
C132 Cl4A . 1.694(13) ?
C132 H132 . 0.99 ?
C132 H133 . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C71 . . 112.3(3) ?
O1 B1 C81 . . 101.7(3) ?
C71 B1 C81 . . 105.6(3) ?
O1 B1 C61 . . 107.5(3) ?
C71 B1 C61 . . 116.0(3) ?
C81 B1 C61 . . 113.0(3) ?
C21 C1 C11 . . 119.5(4) ?
C21 C1 C31 . . 120.7(4) ?
C11 C1 C31 . . 119.7(4) ?
C41 O1 B1 . . 136.6(3) ?
O2 B2 C91 . . 107.2(3) ?
O2 B2 C111 . . 102.8(3) ?
C91 B2 C111 . . 114.1(3) ?
O2 B2 C101 . . 111.7(3) ?
C91 B2 C101 . . 115.7(3) ?
C111 B2 C101 . . 104.7(3) ?
C52 O2 B2 . . 132.8(3) ?
C12 C11 C16 . . 118.3(4) ?
C12 C11 C1 . . 121.1(4) ?
C16 C11 C1 . . 120.7(4) ?
C13 C12 C11 . . 119.8(4) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C14 . . 120.7(5) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C13 C14 C15 . . 120.0(5) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.0(4) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C11 . . 121.2(4) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C26 C21 C22 . . 118.5(4) ?
C26 C21 C1 . . 120.4(4) ?
C22 C21 C1 . . 121.1(4) ?
C23 C22 C21 . . 121.1(5) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C24 . . 119.4(5) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
C23 C24 C25 . . 121.6(5) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C24 C25 C26 . . 119.3(5) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C25 C26 C21 . . 120.1(5) ?
C25 C26 H26 . . 119.9 ?
C21 C26 H26 . . 119.9 ?
C32 C31 C36 . . 118.7(4) ?
C32 C31 C1 . . 120.8(4) ?
C36 C31 C1 . . 120.5(4) ?
C33 C32 C31 . . 120.8(4) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.6(4) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C35 C34 C33 . . 121.0(4) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 120.3(4) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 119.6(4) ?
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
O1 C41 C42 . . 134.3(3) ?
O1 C41 C52 . . 117.2(3) ?
C42 C41 C52 . . 108.5(3) ?
C43 C42 C51 . . 118.2(3) ?
C43 C42 C41 . . 136.2(3) ?
C51 C42 C41 . . 105.6(3) ?
C42 C43 C44 . . 118.7(3) ?
C42 C43 H43 . . 120.7 ?
C44 C43 H43 . . 120.7 ?
C45 C44 C43 . . 122.8(4) ?
C45 C44 H44 . . 118.6 ?
C43 C44 H44 . . 118.6 ?
C44 C45 C46 . . 120.1(4) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C51 C46 C47 . . 116.5(4) ?
C51 C46 C45 . . 115.9(3) ?
C47 C46 C45 . . 127.6(4) ?
C48 C47 C46 . . 120.7(4) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C47 C48 C49 . . 122.5(3) ?
C47 C48 H48 . . 118.8 ?
C49 C48 H48 . . 118.8 ?
C50 C49 C48 . . 118.2(3) ?
C50 C49 H49 . . 120.9 ?
C48 C49 H49 . . 120.9 ?
C49 C50 C51 . . 118.7(3) ?
C49 C50 C52 . . 135.7(4) ?
C51 C50 C52 . . 105.5(3) ?
C46 C51 C50 . . 123.4(3) ?
C46 C51 C42 . . 124.3(3) ?
C50 C51 C42 . . 112.3(3) ?
O2 C52 C41 . . 118.5(3) ?
O2 C52 C50 . . 133.4(3) ?
C41 C52 C50 . . 108.0(3) ?
C62 C61 C66 . . 114.0(3) ?
C62 C61 B1 . . 127.1(3) ?
C66 C61 B1 . . 119.0(3) ?
F62 C62 C61 . . 121.7(3) ?
F62 C62 C63 . . 114.5(3) ?
C61 C62 C63 . . 123.9(4) ?
F63 C63 C64 . . 120.1(3) ?
F63 C63 C62 . . 120.7(4) ?
C64 C63 C62 . . 119.1(4) ?
F64 C64 C63 . . 120.0(4) ?
F64 C64 C65 . . 120.1(4) ?
C63 C64 C65 . . 119.9(3) ?
F65 C65 C64 . . 120.4(4) ?
F65 C65 C66 . . 120.5(4) ?
C64 C65 C66 . . 119.1(4) ?
F66 C66 C65 . . 116.4(3) ?
F66 C66 C61 . . 119.6(3) ?
C65 C66 C61 . . 124.0(4) ?
C76 C71 C72 . . 113.1(3) ?
C76 C71 B1 . . 127.6(3) ?
C72 C71 B1 . . 118.9(3) ?
F72 C72 C73 . . 116.2(3) ?
F72 C72 C71 . . 118.8(3) ?
C73 C72 C71 . . 125.0(3) ?
F73 C73 C74 . . 119.8(3) ?
F73 C73 C72 . . 121.0(3) ?
C74 C73 C72 . . 119.2(3) ?
F74 C74 C73 . . 120.7(3) ?
F74 C74 C75 . . 120.2(3) ?
C73 C74 C75 . . 119.1(3) ?
F75 C75 C74 . . 120.1(3) ?
F75 C75 C76 . . 120.4(3) ?
C74 C75 C76 . . 119.5(3) ?
F76 C76 C75 . . 115.3(3) ?
F76 C76 C71 . . 120.7(3) ?
C75 C76 C71 . . 124.0(3) ?
C86 C81 C82 . . 113.5(3) ?
C86 C81 B1 . . 127.1(3) ?
C82 C81 B1 . . 119.2(3) ?
F82 C82 C83 . . 115.9(3) ?
F82 C82 C81 . . 120.3(3) ?
C83 C82 C81 . . 123.7(4) ?
F83 C83 C84 . . 120.0(4) ?
F83 C83 C82 . . 120.5(4) ?
C84 C83 C82 . . 119.5(4) ?
F84 C84 C83 . . 120.5(4) ?
F84 C84 C85 . . 120.0(4) ?
C83 C84 C85 . . 119.5(4) ?
F85 C85 C84 . . 120.1(4) ?
F85 C85 C86 . . 120.4(4) ?
C84 C85 C86 . . 119.5(4) ?
F86 C86 C81 . . 120.6(3) ?
F86 C86 C85 . . 115.1(3) ?
C81 C86 C85 . . 124.2(4) ?
C96 C91 C92 . . 113.4(4) ?
C96 C91 B2 . . 128.7(3) ?
C92 C91 B2 . . 117.8(3) ?
F92 C92 C93 . . 116.0(4) ?
F92 C92 C91 . . 119.8(3) ?
C93 C92 C91 . . 124.2(4) ?
F93 C93 C94 . . 119.6(4) ?
F93 C93 C92 . . 120.7(4) ?
C94 C93 C92 . . 119.8(4) ?
F94 C94 C93 . . 121.0(5) ?
F94 C94 C95 . . 120.2(5) ?
C93 C94 C95 . . 118.7(4) ?
F95 C95 C96 . . 119.6(5) ?
F95 C95 C94 . . 120.5(4) ?
C96 C95 C94 . . 119.9(4) ?
F96 C96 C95 . . 115.5(4) ?
F96 C96 C91 . . 120.6(4) ?
C95 C96 C91 . . 123.9(4) ?
C102 C101 C106 . . 113.9(3) ?
C102 C101 B2 . . 119.8(3) ?
C106 C101 B2 . . 126.2(3) ?
F102 C102 C103 . . 115.8(3) ?
F102 C102 C101 . . 119.8(3) ?
C103 C102 C101 . . 124.4(4) ?
F103 C103 C104 . . 120.3(3) ?
F103 C103 C102 . . 120.4(3) ?
C104 C103 C102 . . 119.3(3) ?
F104 C104 C105 . . 120.5(3) ?
F104 C104 C103 . . 120.6(3) ?
C105 C104 C103 . . 118.9(3) ?
F105 C105 C104 . . 120.1(3) ?
F105 C105 C106 . . 120.0(3) ?
C104 C105 C106 . . 119.8(3) ?
F106 C106 C101 . . 120.9(3) ?
F106 C106 C105 . . 115.5(3) ?
C101 C106 C105 . . 123.6(3) ?
C112 C111 C116 . . 113.5(3) ?
C112 C111 B2 . . 126.2(3) ?
C116 C111 B2 . . 120.1(3) ?
F112 C112 C113 . . 115.2(3) ?
F112 C112 C111 . . 120.1(3) ?
C113 C112 C111 . . 124.7(3) ?
F113 C113 C114 . . 120.7(3) ?
F113 C113 C112 . . 120.4(3) ?
C114 C113 C112 . . 118.9(3) ?
F114 C114 C115 . . 120.2(4) ?
F114 C114 C113 . . 120.4(3) ?
C115 C114 C113 . . 119.4(4) ?
F115 C115 C114 . . 120.2(4) ?
F115 C115 C116 . . 119.7(4) ?
C114 C115 C116 . . 120.1(4) ?
F116 C116 C115 . . 116.1(3) ?
F116 C116 C111 . . 120.5(3) ?
C115 C116 C111 . . 123.3(4) ?
Cl1 C121 Cl2 . . 111.9(4) ?
Cl1 C121 H120 . . 109.2 ?
Cl2 C121 H120 . . 109.2 ?
Cl1 C121 H121 . . 109.2 ?
Cl2 C121 H121 . . 109.2 ?
H120 C121 H121 . . 107.9 ?
Cl2A C131 Cl1A . . 111.9(14) ?
Cl2A C131 H130 . . 109.2 ?
Cl1A C131 H130 . . 109.2 ?
Cl2A C131 H131 . . 109.2 ?
Cl1A C131 H131 . . 109.2 ?
H130 C131 H131 . . 107.9 ?
Cl4 C122 Cl3 . . 110.8(4) ?
Cl4 C122 H122 . . 109.5 ?
Cl3 C122 H122 . . 109.5 ?
Cl4 C122 H123 . . 109.5 ?
Cl3 C122 H123 . . 109.5 ?
H122 C122 H123 . . 108.1 ?
Cl3A C132 Cl4A . . 119.6(11) ?
Cl3A C132 H132 . . 107.4 ?
Cl4A C132 H132 . . 107.4 ?
Cl3A C132 H133 . . 107.4 ?
Cl4A C132 H133 . . 107.4 ?
H132 C132 H133 . . 107.0 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C71 B1 O1 C41 . . . . 77.5(5) ?
C81 B1 O1 C41 . . . . -170.1(4) ?
C61 B1 O1 C41 . . . . -51.2(5) ?
C91 B2 O2 C52 . . . . -40.0(5) ?
C111 B2 O2 C52 . . . . -160.6(3) ?
C101 B2 O2 C52 . . . . 87.7(4) ?
C21 C1 C11 C12 . . . . 149.4(4) ?
C31 C1 C11 C12 . . . . -31.7(6) ?
C21 C1 C11 C16 . . . . -32.5(6) ?
C31 C1 C11 C16 . . . . 146.3(4) ?
C16 C11 C12 C13 . . . . 0.0(7) ?
C1 C11 C12 C13 . . . . 178.1(5) ?
C11 C12 C13 C14 . . . . -0.6(8) ?
C12 C13 C14 C15 . . . . 0.2(9) ?
C13 C14 C15 C16 . . . . 0.7(9) ?
C14 C15 C16 C11 . . . . -1.3(8) ?
C12 C11 C16 C15 . . . . 0.9(7) ?
C1 C11 C16 C15 . . . . -177.2(4) ?
C11 C1 C21 C26 . . . . 145.7(4) ?
C31 C1 C21 C26 . . . . -33.2(6) ?
C11 C1 C21 C22 . . . . -32.0(6) ?
C31 C1 C21 C22 . . . . 149.1(4) ?
C26 C21 C22 C23 . . . . -0.2(6) ?
C1 C21 C22 C23 . . . . 177.6(4) ?
C21 C22 C23 C24 . . . . -0.8(7) ?
C22 C23 C24 C25 . . . . 0.9(8) ?
C23 C24 C25 C26 . . . . 0.1(8) ?
C24 C25 C26 C21 . . . . -1.1(7) ?
C22 C21 C26 C25 . . . . 1.2(6) ?
C1 C21 C26 C25 . . . . -176.6(4) ?
C21 C1 C31 C32 . . . . 147.8(4) ?
C11 C1 C31 C32 . . . . -31.1(6) ?
C21 C1 C31 C36 . . . . -32.1(6) ?
C11 C1 C31 C36 . . . . 149.0(4) ?
C36 C31 C32 C33 . . . . -0.6(7) ?
C1 C31 C32 C33 . . . . 179.5(4) ?
C31 C32 C33 C34 . . . . -1.3(7) ?
C32 C33 C34 C35 . . . . 1.3(7) ?
C33 C34 C35 C36 . . . . 0.7(7) ?
C34 C35 C36 C31 . . . . -2.6(7) ?
C32 C31 C36 C35 . . . . 2.6(7) ?
C1 C31 C36 C35 . . . . -177.5(4) ?
B1 O1 C41 C42 . . . . -11.2(7) ?
B1 O1 C41 C52 . . . . 170.5(3) ?
O1 C41 C42 C43 . . . . 1.1(8) ?
C52 C41 C42 C43 . . . . 179.5(4) ?
O1 C41 C42 C51 . . . . -177.7(4) ?
C52 C41 C42 C51 . . . . 0.7(4) ?
C51 C42 C43 C44 . . . . -0.4(6) ?
C41 C42 C43 C44 . . . . -179.1(4) ?
C42 C43 C44 C45 . . . . 0.2(6) ?
C43 C44 C45 C46 . . . . -0.1(7) ?
C44 C45 C46 C51 . . . . 0.4(6) ?
C44 C45 C46 C47 . . . . -177.6(4) ?
C51 C46 C47 C48 . . . . -0.2(6) ?
C45 C46 C47 C48 . . . . 177.7(4) ?
C46 C47 C48 C49 . . . . 0.7(6) ?
C47 C48 C49 C50 . . . . 0.7(6) ?
C48 C49 C50 C51 . . . . -2.5(5) ?
C48 C49 C50 C52 . . . . -178.4(4) ?
C47 C46 C51 C50 . . . . -1.7(6) ?
C45 C46 C51 C50 . . . . -179.9(4) ?
C47 C46 C51 C42 . . . . 177.6(4) ?
C45 C46 C51 C42 . . . . -0.6(6) ?
C49 C50 C51 C46 . . . . 3.1(6) ?
C52 C50 C51 C46 . . . . -179.9(3) ?
C49 C50 C51 C42 . . . . -176.2(3) ?
C52 C50 C51 C42 . . . . 0.8(4) ?
C43 C42 C51 C46 . . . . 0.7(6) ?
C41 C42 C51 C46 . . . . 179.7(3) ?
C43 C42 C51 C50 . . . . -180.0(3) ?
C41 C42 C51 C50 . . . . -0.9(4) ?
B2 O2 C52 C41 . . . . 156.3(3) ?
B2 O2 C52 C50 . . . . -21.4(6) ?
O1 C41 C52 O2 . . . . 0.1(5) ?
C42 C41 C52 O2 . . . . -178.6(3) ?
O1 C41 C52 C50 . . . . 178.4(3) ?
C42 C41 C52 C50 . . . . -0.3(4) ?
C49 C50 C52 O2 . . . . -6.1(7) ?
C51 C50 C52 O2 . . . . 177.6(4) ?
C49 C50 C52 C41 . . . . 175.9(4) ?
C51 C50 C52 C41 . . . . -0.3(4) ?
O1 B1 C61 C62 . . . . 127.6(4) ?
C71 B1 C61 C62 . . . . 0.9(5) ?
C81 B1 C61 C62 . . . . -121.1(4) ?
O1 B1 C61 C66 . . . . -51.9(4) ?
C71 B1 C61 C66 . . . . -178.5(3) ?
C81 B1 C61 C66 . . . . 59.4(4) ?
C66 C61 C62 F62 . . . . 178.9(3) ?
B1 C61 C62 F62 . . . . -0.6(6) ?
C66 C61 C62 C63 . . . . -2.3(5) ?
B1 C61 C62 C63 . . . . 178.2(3) ?
F62 C62 C63 F63 . . . . 0.3(5) ?
C61 C62 C63 F63 . . . . -178.6(3) ?
F62 C62 C63 C64 . . . . 179.8(3) ?
C61 C62 C63 C64 . . . . 0.8(6) ?
F63 C63 C64 F64 . . . . 0.2(5) ?
C62 C63 C64 F64 . . . . -179.3(3) ?
F63 C63 C64 C65 . . . . -179.6(3) ?
C62 C63 C64 C65 . . . . 0.9(6) ?
F64 C64 C65 F65 . . . . -2.4(6) ?
C63 C64 C65 F65 . . . . 177.4(3) ?
F64 C64 C65 C66 . . . . 179.2(3) ?
C63 C64 C65 C66 . . . . -1.0(6) ?
F65 C65 C66 F66 . . . . 1.8(5) ?
C64 C65 C66 F66 . . . . -179.7(3) ?
F65 C65 C66 C61 . . . . -179.0(3) ?
C64 C65 C66 C61 . . . . -0.6(6) ?
C62 C61 C66 F66 . . . . -178.8(3) ?
B1 C61 C66 F66 . . . . 0.8(5) ?
C62 C61 C66 C65 . . . . 2.2(5) ?
B1 C61 C66 C65 . . . . -178.3(3) ?
O1 B1 C71 C76 . . . . -1.0(5) ?
C81 B1 C71 C76 . . . . -110.9(4) ?
C61 B1 C71 C76 . . . . 123.2(4) ?
O1 B1 C71 C72 . . . . 171.3(3) ?
C81 B1 C71 C72 . . . . 61.4(4) ?
C61 B1 C71 C72 . . . . -64.5(4) ?
C76 C71 C72 F72 . . . . 177.7(3) ?
B1 C71 C72 F72 . . . . 4.4(5) ?
C76 C71 C72 C73 . . . . -2.5(5) ?
B1 C71 C72 C73 . . . . -175.9(3) ?
F72 C72 C73 F73 . . . . 0.8(5) ?
C71 C72 C73 F73 . . . . -178.9(3) ?
F72 C72 C73 C74 . . . . -178.4(3) ?
C71 C72 C73 C74 . . . . 1.9(6) ?
F73 C73 C74 F74 . . . . 0.3(6) ?
C72 C73 C74 F74 . . . . 179.5(3) ?
F73 C73 C74 C75 . . . . -179.7(3) ?
C72 C73 C74 C75 . . . . -0.4(6) ?
F74 C74 C75 F75 . . . . -0.2(5) ?
C73 C74 C75 F75 . . . . 179.7(3) ?
F74 C74 C75 C76 . . . . -180.0(3) ?
C73 C74 C75 C76 . . . . -0.1(6) ?
F75 C75 C76 F76 . . . . 0.7(5) ?
C74 C75 C76 F76 . . . . -179.5(3) ?
F75 C75 C76 C71 . . . . 179.4(3) ?
C74 C75 C76 C71 . . . . -0.8(6) ?
C72 C71 C76 F76 . . . . -179.4(3) ?
B1 C71 C76 F76 . . . . -6.7(6) ?
C72 C71 C76 C75 . . . . 2.0(5) ?
B1 C71 C76 C75 . . . . 174.7(4) ?
O1 B1 C81 C86 . . . . 136.5(4) ?
C71 B1 C81 C86 . . . . -106.1(4) ?
C61 B1 C81 C86 . . . . 21.6(5) ?
O1 B1 C81 C82 . . . . -48.4(4) ?
C71 B1 C81 C82 . . . . 69.0(4) ?
C61 B1 C81 C82 . . . . -163.3(3) ?
C86 C81 C82 F82 . . . . 177.0(3) ?
B1 C81 C82 F82 . . . . 1.3(5) ?
C86 C81 C82 C83 . . . . -0.6(5) ?
B1 C81 C82 C83 . . . . -176.3(3) ?
F82 C82 C83 F83 . . . . 2.0(5) ?
C81 C82 C83 F83 . . . . 179.7(3) ?
F82 C82 C83 C84 . . . . -176.8(3) ?
C81 C82 C83 C84 . . . . 0.9(6) ?
F83 C83 C84 F84 . . . . 0.2(6) ?
C82 C83 C84 F84 . . . . 179.1(3) ?
F83 C83 C84 C85 . . . . -179.6(3) ?
C82 C83 C84 C85 . . . . -0.7(6) ?
F84 C84 C85 F85 . . . . -0.2(6) ?
C83 C84 C85 F85 . . . . 179.6(4) ?
F84 C84 C85 C86 . . . . -179.4(3) ?
C83 C84 C85 C86 . . . . 0.4(6) ?
C82 C81 C86 F86 . . . . 179.9(3) ?
B1 C81 C86 F86 . . . . -4.7(6) ?
C82 C81 C86 C85 . . . . 0.2(5) ?
B1 C81 C86 C85 . . . . 175.6(4) ?
F85 C85 C86 F86 . . . . 0.9(5) ?
C84 C85 C86 F86 . . . . -179.9(3) ?
F85 C85 C86 C81 . . . . -179.4(3) ?
C84 C85 C86 C81 . . . . -0.1(6) ?
O2 B2 C91 C96 . . . . 126.4(4) ?
C111 B2 C91 C96 . . . . -120.6(4) ?
C101 B2 C91 C96 . . . . 1.0(6) ?
O2 B2 C91 C92 . . . . -49.7(4) ?
C111 B2 C91 C92 . . . . 63.4(4) ?
C101 B2 C91 C92 . . . . -175.0(3) ?
C96 C91 C92 F92 . . . . -179.9(3) ?
B2 C91 C92 F92 . . . . -3.3(5) ?
C96 C91 C92 C93 . . . . -0.4(6) ?
B2 C91 C92 C93 . . . . 176.2(4) ?
F92 C92 C93 F93 . . . . 2.3(6) ?
C91 C92 C93 F93 . . . . -177.3(4) ?
F92 C92 C93 C94 . . . . -178.5(4) ?
C91 C92 C93 C94 . . . . 2.0(7) ?
F93 C93 C94 F94 . . . . -2.2(7) ?
C92 C93 C94 F94 . . . . 178.6(4) ?
F93 C93 C94 C95 . . . . 178.7(4) ?
C92 C93 C94 C95 . . . . -0.5(7) ?
F94 C94 C95 F95 . . . . -0.6(7) ?
C93 C94 C95 F95 . . . . 178.5(4) ?
F94 C94 C95 C96 . . . . 178.5(4) ?
C93 C94 C95 C96 . . . . -2.4(7) ?
F95 C95 C96 F96 . . . . 3.2(6) ?
C94 C95 C96 F96 . . . . -175.9(4) ?
F95 C95 C96 C91 . . . . -176.6(4) ?
C94 C95 C96 C91 . . . . 4.2(7) ?
C92 C91 C96 F96 . . . . 177.5(3) ?
B2 C91 C96 F96 . . . . 1.3(6) ?
C92 C91 C96 C95 . . . . -2.7(6) ?
B2 C91 C96 C95 . . . . -178.9(4) ?
O2 B2 C101 C102 . . . . 173.3(3) ?
C91 B2 C101 C102 . . . . -63.7(5) ?
C111 B2 C101 C102 . . . . 62.8(4) ?
O2 B2 C101 C106 . . . . -1.8(5) ?
C91 B2 C101 C106 . . . . 121.2(4) ?
C111 B2 C101 C106 . . . . -112.3(4) ?
C106 C101 C102 F102 . . . . 178.1(3) ?
B2 C101 C102 F102 . . . . 2.5(5) ?
C106 C101 C102 C103 . . . . -2.3(6) ?
B2 C101 C102 C103 . . . . -177.9(4) ?
F102 C102 C103 F103 . . . . 2.1(5) ?
C101 C102 C103 F103 . . . . -177.5(4) ?
F102 C102 C103 C104 . . . . -179.6(3) ?
C101 C102 C103 C104 . . . . 0.8(6) ?
F103 C103 C104 F104 . . . . 0.6(6) ?
C102 C103 C104 F104 . . . . -177.7(3) ?
F103 C103 C104 C105 . . . . -179.9(4) ?
C102 C103 C104 C105 . . . . 1.8(6) ?
F104 C104 C105 F105 . . . . -2.2(6) ?
C103 C104 C105 F105 . . . . 178.3(3) ?
F104 C104 C105 C106 . . . . 176.9(3) ?
C103 C104 C105 C106 . . . . -2.6(6) ?
C102 C101 C106 F106 . . . . -178.5(3) ?
B2 C101 C106 F106 . . . . -3.2(6) ?
C102 C101 C106 C105 . . . . 1.3(6) ?
B2 C101 C106 C105 . . . . 176.7(4) ?
F105 C105 C106 F106 . . . . -0.1(5) ?
C104 C105 C106 F106 . . . . -179.1(3) ?
F105 C105 C106 C101 . . . . -179.9(3) ?
C104 C105 C106 C101 . . . . 1.1(6) ?
O2 B2 C111 C112 . . . . 140.9(3) ?
C91 B2 C111 C112 . . . . 25.3(5) ?
C101 B2 C111 C112 . . . . -102.2(4) ?
O2 B2 C111 C116 . . . . -44.4(4) ?
C91 B2 C111 C116 . . . . -160.0(3) ?
C101 B2 C111 C116 . . . . 72.5(4) ?
C116 C111 C112 F112 . . . . 177.7(3) ?
B2 C111 C112 F112 . . . . -7.3(5) ?
C116 C111 C112 C113 . . . . -2.3(5) ?
B2 C111 C112 C113 . . . . 172.7(3) ?
F112 C112 C113 F113 . . . . 3.0(5) ?
C111 C112 C113 F113 . . . . -177.0(3) ?
F112 C112 C113 C114 . . . . -176.9(3) ?
C111 C112 C113 C114 . . . . 3.1(6) ?
F113 C113 C114 F114 . . . . -1.0(5) ?
C112 C113 C114 F114 . . . . 178.9(3) ?
F113 C113 C114 C115 . . . . 178.5(3) ?
C112 C113 C114 C115 . . . . -1.5(6) ?
F114 C114 C115 F115 . . . . -1.5(6) ?
C113 C114 C115 F115 . . . . 178.9(3) ?
F114 C114 C115 C116 . . . . 179.0(3) ?
C113 C114 C115 C116 . . . . -0.6(6) ?
F115 C115 C116 F116 . . . . 4.3(5) ?
C114 C115 C116 F116 . . . . -176.2(3) ?
F115 C115 C116 C111 . . . . -178.1(3) ?
C114 C115 C116 C111 . . . . 1.4(6) ?
C112 C111 C116 F116 . . . . 177.5(3) ?
B2 C111 C116 F116 . . . . 2.1(5) ?
C112 C111 C116 C115 . . . . 0.0(5) ?
B2 C111 C116 C115 . . . . -175.3(3) ?

####################################################################### 
# 
# 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_erk8933
_database_code_depnum_ccdc_archive 'CCDC 1822883'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H29 B2 Cl6 F30 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1730.27

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3256(7)
_cell_length_b                   16.7558(9)
_cell_length_c                   17.1303(9)
_cell_angle_alpha                90.820(3)
_cell_angle_beta                 97.535(3)
_cell_angle_gamma                103.218(3)
_cell_volume                     3410.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      3.6739
_cell_measurement_theta_max      66.5478
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1718

_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            52928
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         66.73
_diffrn_reflns_theta_full        66.73
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_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.
;

_reflns_number_total             12023
_reflns_number_gt                9693
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0943
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         12023
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     98
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.1583P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.4402(2) 0.52108(14) 0.73263(13) 0.0169(5) Uani d . . . 1.0 . .
C C1 0.05682(17) 0.72274(13) 0.79807(12) 0.0192(4) Uani d . . . 1.0 . .
O O1 0.38318(12) 0.59048(8) 0.74748(8) 0.0178(3) Uani d . . . 1.0 . .
B B2 0.5875(2) 0.99089(14) 0.77152(13) 0.0172(5) Uani d . . . 1.0 . .
O O2 0.51620(12) 0.91981(8) 0.71752(8) 0.0172(3) Uani d . . . 1.0 . .
C C11 0.02030(17) 0.64563(13) 0.83530(12) 0.0192(4) Uani d . . . 1.0 . .
C C12 0.07035(18) 0.57892(13) 0.82528(13) 0.0211(5) Uani d . . . 1.0 . .
H H12 0.1304 0.5844 0.7947 0.025 Uiso calc U . R 1.0 . .
C C13 0.03184(19) 0.50577(13) 0.85993(13) 0.0238(5) Uani d . . . 1.0 . .
H H13 0.0665 0.4613 0.854 0.029 Uiso calc U . R 1.0 . .
C C14 -0.0573(2) 0.49702(14) 0.90344(13) 0.0257(5) Uani d . . . 1.0 . .
H H14 -0.0843 0.4461 0.9261 0.031 Uiso calc U . R 1.0 . .
C C15 -0.10724(19) 0.56201(14) 0.91415(13) 0.0245(5) Uani d . . . 1.0 . .
H H15 -0.1681 0.5556 0.9441 0.029 Uiso calc U . R 1.0 . .
C C16 -0.06813(18) 0.63596(13) 0.88122(12) 0.0210(4) Uani d . . . 1.0 . .
H H16 -0.1012 0.6808 0.8896 0.025 Uiso calc U . R 1.0 . .
C C21 0.05182(17) 0.79870(13) 0.83770(13) 0.0201(4) Uani d . . . 1.0 . .
C C22 0.07789(18) 0.80957(14) 0.92026(13) 0.0236(5) Uani d . . . 1.0 . .
H H22 0.0942 0.7656 0.9505 0.028 Uiso calc U . R 1.0 . .
C C23 0.0799(2) 0.88372(15) 0.95753(14) 0.0297(5) Uani d . . . 1.0 . .
H H23 0.0998 0.8913 1.0131 0.036 Uiso calc U . R 1.0 . .
C C24 0.0528(2) 0.94708(14) 0.91352(15) 0.0319(6) Uani d . . . 1.0 . .
H H24 0.0538 0.9979 0.9392 0.038 Uiso calc U . R 1.0 . .
C C25 0.0242(2) 0.93685(14) 0.83240(15) 0.0303(5) Uani d . . . 1.0 . .
H H25 0.005 0.9804 0.8028 0.036 Uiso calc U . R 1.0 . .
C C26 0.02352(18) 0.86368(13) 0.79475(14) 0.0236(5) Uani d . . . 1.0 . .
H H26 0.0037 0.8569 0.7392 0.028 Uiso calc U . R 1.0 . .
C C31 0.09500(18) 0.72437(13) 0.72225(12) 0.0203(4) Uani d . . . 1.0 . .
C C32 0.16637(18) 0.79618(14) 0.69869(13) 0.0229(5) Uani d . . . 1.0 . .
H H32 0.1915 0.8428 0.7342 0.027 Uiso calc U . R 1.0 . .
C C33 0.1997(2) 0.79932(15) 0.62515(14) 0.0278(5) Uani d . . . 1.0 . .
H H33 0.2466 0.8481 0.6097 0.033 Uiso calc U . R 1.0 . .
C C34 0.1645(2) 0.73108(16) 0.57344(14) 0.0328(6) Uani d . . . 1.0 . .
H H34 0.1878 0.7335 0.5227 0.039 Uiso calc U . R 1.0 . .
C C35 0.0958(2) 0.65934(15) 0.59481(13) 0.0291(5) Uani d . . . 1.0 . .
H H35 0.0728 0.6129 0.5589 0.035 Uiso calc U . R 1.0 . .
C C36 0.06078(19) 0.65553(14) 0.66836(13) 0.0245(5) Uani d . . . 1.0 . .
H H36 0.0135 0.6064 0.6829 0.029 Uiso calc U . R 1.0 . .
C C41 0.40410(16) 0.66844(12) 0.73427(12) 0.0152(4) Uani d . . . 1.0 . .
C C42 0.43051(17) 0.70228(12) 0.66090(12) 0.0163(4) Uani d . . . 1.0 . .
C C43 0.41667(18) 0.65287(13) 0.59126(12) 0.0196(4) Uani d . . . 1.0 . .
H H43 0.3885 0.5952 0.5924 0.024 Uiso calc U . R 1.0 . .
C C44 0.44335(19) 0.68701(13) 0.52197(12) 0.0227(5) Uani d . . . 1.0 . .
H H44 0.432 0.6531 0.4753 0.027 Uiso calc U . R 1.0 . .
C C45 0.4874(2) 0.77180(14) 0.51975(13) 0.0247(5) Uani d . . . 1.0 . .
H H45 0.5089 0.7948 0.4722 0.03 Uiso calc U . R 1.0 . .
C C46 0.49938(18) 0.82162(13) 0.58642(12) 0.0201(4) Uani d . . . 1.0 . .
H H46 0.5289 0.879 0.5844 0.024 Uiso calc U . R 1.0 . .
C C47 0.46859(17) 0.78872(12) 0.65750(12) 0.0161(4) Uani d . . . 1.0 . .
C C48 0.47284(16) 0.84223(12) 0.72501(11) 0.0150(4) Uani d . . . 1.0 . .
C C49 0.42403(17) 0.80923(12) 0.79195(11) 0.0158(4) Uani d . . . 1.0 . .
C C50 0.40219(17) 0.85918(12) 0.85256(12) 0.0168(4) Uani d . . . 1.0 . .
H H50 0.4195 0.9171 0.8488 0.02 Uiso calc U . R 1.0 . .
C C51 0.35648(18) 0.82528(13) 0.91661(12) 0.0195(4) Uani d . . . 1.0 . .
H H51 0.3414 0.8598 0.9563 0.023 Uiso calc U . R 1.0 . .
C C52 0.33188(18) 0.74023(13) 0.92389(12) 0.0195(4) Uani d . . . 1.0 . .
H H52 0.3028 0.7173 0.9694 0.023 Uiso calc U . R 1.0 . .
C C53 0.34972(17) 0.68965(13) 0.86538(12) 0.0175(4) Uani d . . . 1.0 . .
H H53 0.3328 0.6319 0.8707 0.021 Uiso calc U . R 1.0 . .
C C54 0.39286(16) 0.72257(12) 0.79764(11) 0.0151(4) Uani d . . . 1.0 . .
C C61 0.34879(18) 0.44657(12) 0.67868(11) 0.0173(4) Uani d . . . 1.0 . .
C C62 0.37527(18) 0.37101(13) 0.66925(12) 0.0203(4) Uani d . . . 1.0 . .
F F62 0.47903(11) 0.36219(7) 0.69958(7) 0.0250(3) Uani d . . . 1.0 . .
C C63 0.3032(2) 0.30311(13) 0.62997(13) 0.0261(5) Uani d . . . 1.0 . .
F F63 0.33519(13) 0.23218(8) 0.62302(8) 0.0375(3) Uani d . . . 1.0 . .
C C64 0.1968(2) 0.30848(14) 0.59795(13) 0.0291(5) Uani d . . . 1.0 . .
F F64 0.12433(14) 0.24325(9) 0.55989(9) 0.0459(4) Uani d . . . 1.0 . .
C C65 0.16532(19) 0.38177(15) 0.60553(13) 0.0281(5) Uani d . . . 1.0 . .
F F65 0.06181(12) 0.38774(10) 0.57470(9) 0.0431(4) Uani d . . . 1.0 . .
C C66 0.24097(19) 0.44845(13) 0.64574(12) 0.0219(5) Uani d . . . 1.0 . .
F F66 0.20145(11) 0.51711(8) 0.65052(8) 0.0299(3) Uani d . . . 1.0 . .
C C71 0.45836(17) 0.48211(12) 0.82025(12) 0.0167(4) Uani d . . . 1.0 . .
C C72 0.36515(17) 0.45715(12) 0.85971(12) 0.0175(4) Uani d . . . 1.0 . .
F F72 0.26430(10) 0.46986(8) 0.82832(7) 0.0233(3) Uani d . . . 1.0 . .
C C73 0.36727(18) 0.41767(12) 0.92946(12) 0.0194(4) Uani d . . . 1.0 . .
F F73 0.27307(11) 0.39372(8) 0.96330(7) 0.0276(3) Uani d . . . 1.0 . .
C C74 0.46685(19) 0.40289(12) 0.96549(12) 0.0204(5) Uani d . . . 1.0 . .
F F74 0.47006(12) 0.36548(8) 1.03406(7) 0.0295(3) Uani d . . . 1.0 . .
C C75 0.56246(18) 0.42787(12) 0.93041(12) 0.0194(4) Uani d . . . 1.0 . .
F F75 0.66162(10) 0.41560(7) 0.96543(7) 0.0252(3) Uani d . . . 1.0 . .
C C76 0.55598(17) 0.46501(12) 0.85886(12) 0.0169(4) Uani d . . . 1.0 . .
F F76 0.65306(10) 0.48316(7) 0.82686(7) 0.0222(3) Uani d . . . 1.0 . .
C C81 0.55679(17) 0.55663(12) 0.69564(12) 0.0166(4) Uani d . . . 1.0 . .
C C82 0.63713(18) 0.62278(12) 0.73340(12) 0.0179(4) Uani d . . . 1.0 . .
F F82 0.62282(10) 0.65118(7) 0.80496(7) 0.0212(3) Uani d . . . 1.0 . .
C C83 0.73110(17) 0.66350(12) 0.70267(12) 0.0192(4) Uani d . . . 1.0 . .
F F83 0.80525(10) 0.72729(7) 0.74241(7) 0.0250(3) Uani d . . . 1.0 . .
C C84 0.75033(18) 0.63773(13) 0.62981(13) 0.0208(4) Uani d . . . 1.0 . .
F F84 0.84010(11) 0.67702(8) 0.59802(8) 0.0292(3) Uani d . . . 1.0 . .
C C85 0.67615(18) 0.57090(13) 0.59089(12) 0.0201(4) Uani d . . . 1.0 . .
F F85 0.69584(11) 0.54331(8) 0.52122(7) 0.0286(3) Uani d . . . 1.0 . .
C C86 0.58205(17) 0.53233(12) 0.62359(12) 0.0180(4) Uani d . . . 1.0 . .
F F86 0.51288(10) 0.46964(7) 0.57877(7) 0.0230(3) Uani d . . . 1.0 . .
C C91 0.64257(17) 0.95433(12) 0.85194(12) 0.0172(4) Uani d . . . 1.0 . .
C C92 0.70181(17) 0.89361(12) 0.84570(12) 0.0182(4) Uani d . . . 1.0 . .
F F92 0.71771(11) 0.86845(7) 0.77367(7) 0.0241(3) Uani d . . . 1.0 . .
C C93 0.74666(18) 0.85579(13) 0.90915(13) 0.0210(4) Uani d . . . 1.0 . .
F F93 0.80258(11) 0.79713(8) 0.89895(8) 0.0282(3) Uani d . . . 1.0 . .
C C94 0.73509(19) 0.87992(14) 0.98443(13) 0.0237(5) Uani d . . . 1.0 . .
F F94 0.77961(12) 0.84500(9) 1.04724(8) 0.0344(3) Uani d . . . 1.0 . .
C C95 0.67851(19) 0.94011(13) 0.99434(12) 0.0222(5) Uani d . . . 1.0 . .
F F95 0.66702(12) 0.96447(9) 1.06751(7) 0.0310(3) Uani d . . . 1.0 . .
C C96 0.63332(17) 0.97508(12) 0.92910(12) 0.0186(4) Uani d . . . 1.0 . .
F F96 0.57432(11) 1.03091(7) 0.94465(7) 0.0233(3) Uani d . . . 1.0 . .
C C101 0.68309(17) 1.03483(12) 0.71713(12) 0.0171(4) Uani d . . . 1.0 . .
C C102 0.79860(19) 1.05992(12) 0.74046(12) 0.0204(4) Uani d . . . 1.0 . .
F F102 0.84377(10) 1.05227(7) 0.81603(7) 0.0248(3) Uani d . . . 1.0 . .
C C103 0.87532(18) 1.09399(13) 0.69126(14) 0.0235(5) Uani d . . . 1.0 . .
F F103 0.98620(11) 1.11462(8) 0.71800(8) 0.0319(3) Uani d . . . 1.0 . .
C C104 0.8374(2) 1.10612(13) 0.61397(14) 0.0260(5) Uani d . . . 1.0 . .
F F104 0.90998(12) 1.13909(9) 0.56499(9) 0.0381(3) Uani d . . . 1.0 . .
C C105 0.7240(2) 1.08443(14) 0.58802(13) 0.0246(5) Uani d . . . 1.0 . .
F F105 0.68528(12) 1.09692(9) 0.51305(8) 0.0366(3) Uani d . . . 1.0 . .
C C106 0.65037(18) 1.05095(13) 0.63920(13) 0.0207(4) Uani d . . . 1.0 . .
F F106 0.53949(10) 1.03437(8) 0.60987(7) 0.0245(3) Uani d . . . 1.0 . .
C C111 0.51293(18) 1.05848(12) 0.78481(12) 0.0176(4) Uani d . . . 1.0 . .
C C112 0.56767(18) 1.13471(13) 0.82107(12) 0.0212(4) Uani d . . . 1.0 . .
F F112 0.67805(10) 1.14848(7) 0.84965(8) 0.0265(3) Uani d . . . 1.0 . .
C C113 0.5159(2) 1.19832(13) 0.83070(13) 0.0252(5) Uani d . . . 1.0 . .
F F113 0.57525(13) 1.27011(8) 0.86639(9) 0.0385(4) Uani d . . . 1.0 . .
C C114 0.4035(2) 1.18772(13) 0.80387(13) 0.0260(5) Uani d . . . 1.0 . .
F F114 0.35061(13) 1.24855(8) 0.81362(9) 0.0364(3) Uani d . . . 1.0 . .
C C115 0.34442(19) 1.11397(14) 0.76709(13) 0.0242(5) Uani d . . . 1.0 . .
F F115 0.23397(11) 1.10255(8) 0.74140(9) 0.0338(3) Uani d . . . 1.0 . .
C C116 0.39965(18) 1.05185(13) 0.75796(12) 0.0198(4) Uani d . . . 1.0 . .
F F116 0.33486(10) 0.98152(7) 0.72161(7) 0.0262(3) Uani d . . . 1.0 . .
C C121 0.0607(2) 0.10893(15) 0.43888(14) 0.0332(6) Uani d . . . 1.0 . .
H H12A 0.0359 0.1611 0.435 0.04 Uiso calc U . R 1.0 . .
H H12B 0.0743 0.0975 0.4954 0.04 Uiso calc U . R 1.0 . .
Cl Cl1 -0.04714(6) 0.02868(4) 0.39010(4) 0.03843(15) Uani d . . . 1.0 . .
Cl Cl2 0.18688(6) 0.11968(4) 0.39800(4) 0.04561(17) Uani d . . . 1.0 . .
C C122 0.7618(3) 0.36916(18) 0.71389(19) 0.0521(8) Uani d . . D 1.0 . .
H H12C 0.8123 0.3693 0.7639 0.062 Uiso calc U . R 1.0 A 1
H H12D 0.7006 0.3953 0.7247 0.062 Uiso calc U . R 1.0 A 1
Cl Cl3 0.7042(4) 0.26707(19) 0.67712(18) 0.0324(18) Uani d U P D 0.56(4) B 1
Cl Cl4 0.8384(5) 0.4254(5) 0.6439(5) 0.0646(14) Uani d U P D 0.56(4) B 1
Cl Cl3A 0.7134(10) 0.2703(5) 0.6763(4) 0.089(4) Uani d U P D 0.44(4) B 2
Cl Cl4A 0.8349(6) 0.4354(8) 0.6541(8) 0.0693(19) Uani d U P D 0.44(4) B 2
C C123 1.0505(5) 0.2539(4) 0.8574(4) 0.0429(15) Uani d U P D 0.618(4) C 1
H H12E 1.0472 0.1947 0.8492 0.052 Uiso calc U P R 0.618(4) C 1
H H12F 1.1103 0.2757 0.902 0.052 Uiso calc U P R 0.618(4) C 1
Cl Cl5 0.92141(14) 0.26590(8) 0.88144(8) 0.0474(5) Uani d U P D 0.618(4) C 1
Cl Cl6 1.0847(3) 0.30470(9) 0.77227(15) 0.0713(8) Uani d U P D 0.618(4) C 1
C C124 1.0776(9) 0.2692(7) 0.8311(5) 0.041(3) Uani d U P D 0.382(4) C 2
H H12G 1.1568 0.3002 0.8447 0.049 Uiso calc U P R 0.382(4) C 2
H H12H 1.0778 0.2109 0.8212 0.049 Uiso calc U P R 0.382(4) C 2
Cl Cl5A 1.0186(3) 0.30640(12) 0.74627(12) 0.0361(6) Uani d U P D 0.382(4) C 2
Cl Cl6A 1.0055(4) 0.27715(17) 0.91050(16) 0.0796(13) Uani d U P D 0.382(4) C 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.524(3) ?
B1 C81 . 1.637(3) ?
B1 C61 . 1.653(3) ?
B1 C71 . 1.654(3) ?
C1 C31 . 1.437(3) ?
C1 C21 . 1.452(3) ?
C1 C11 . 1.453(3) ?
O1 C41 . 1.301(2) ?
B2 O2 . 1.524(3) ?
B2 C91 . 1.644(3) ?
B2 C111 . 1.644(3) ?
B2 C101 . 1.646(3) ?
O2 C48 . 1.303(2) ?
C11 C16 . 1.407(3) ?
C11 C12 . 1.413(3) ?
C12 C13 . 1.381(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.389(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C26 . 1.406(3) ?
C21 C22 . 1.408(3) ?
C22 C23 . 1.382(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.388(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.386(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.375(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C36 . 1.416(3) ?
C31 C32 . 1.417(3) ?
C32 C33 . 1.373(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.387(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.387(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.382(3) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C42 . 1.432(3) ?
C41 C54 . 1.445(3) ?
C42 C43 . 1.411(3) ?
C42 C47 . 1.421(3) ?
C43 C44 . 1.371(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.403(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.377(3) ?
C45 H45 . 0.95 ?
C46 C47 . 1.405(3) ?
C46 H46 . 0.95 ?
C47 C48 . 1.441(3) ?
C48 C49 . 1.425(3) ?
C49 C50 . 1.415(3) ?
C49 C54 . 1.423(3) ?
C50 C51 . 1.370(3) ?
C50 H50 . 0.95 ?
C51 C52 . 1.399(3) ?
C51 H51 . 0.95 ?
C52 C53 . 1.375(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.407(3) ?
C53 H53 . 0.95 ?
C61 C66 . 1.381(3) ?
C61 C62 . 1.390(3) ?
C62 F62 . 1.357(3) ?
C62 C63 . 1.377(3) ?
C63 F63 . 1.344(3) ?
C63 C64 . 1.376(4) ?
C64 F64 . 1.341(3) ?
C64 C65 . 1.379(4) ?
C65 F65 . 1.342(3) ?
C65 C66 . 1.387(3) ?
C66 F66 . 1.353(3) ?
C71 C76 . 1.386(3) ?
C71 C72 . 1.394(3) ?
C72 F72 . 1.352(2) ?
C72 C73 . 1.374(3) ?
C73 F73 . 1.347(2) ?
C73 C74 . 1.376(3) ?
C74 F74 . 1.340(2) ?
C74 C75 . 1.376(3) ?
C75 F75 . 1.350(2) ?
C75 C76 . 1.384(3) ?
C76 F76 . 1.355(2) ?
C81 C86 . 1.389(3) ?
C81 C82 . 1.392(3) ?
C82 F82 . 1.356(2) ?
C82 C83 . 1.376(3) ?
C83 F83 . 1.346(2) ?
C83 C84 . 1.382(3) ?
C84 F84 . 1.338(3) ?
C84 C85 . 1.373(3) ?
C85 F85 . 1.345(2) ?
C85 C86 . 1.384(3) ?
C86 F86 . 1.347(2) ?
C91 C96 . 1.388(3) ?
C91 C92 . 1.392(3) ?
C92 F92 . 1.351(2) ?
C92 C93 . 1.382(3) ?
C93 F93 . 1.345(2) ?
C93 C94 . 1.381(3) ?
C94 F94 . 1.346(2) ?
C94 C95 . 1.371(3) ?
C95 F95 . 1.348(2) ?
C95 C96 . 1.381(3) ?
C96 F96 . 1.353(2) ?
C101 C102 . 1.391(3) ?
C101 C106 . 1.392(3) ?
C102 F102 . 1.360(2) ?
C102 C103 . 1.381(3) ?
C103 F103 . 1.346(3) ?
C103 C104 . 1.379(3) ?
C104 F104 . 1.340(3) ?
C104 C105 . 1.372(3) ?
C105 F105 . 1.347(3) ?
C105 C106 . 1.377(3) ?
C106 F106 . 1.356(2) ?
C111 C116 . 1.390(3) ?
C111 C112 . 1.395(3) ?
C112 F112 . 1.350(3) ?
C112 C113 . 1.380(3) ?
C113 F113 . 1.347(3) ?
C113 C114 . 1.372(3) ?
C114 F114 . 1.349(2) ?
C114 C115 . 1.378(3) ?
C115 F115 . 1.344(3) ?
C115 C116 . 1.385(3) ?
C116 F116 . 1.354(2) ?
C121 Cl2 . 1.762(3) ?
C121 Cl1 . 1.770(3) ?
C121 H12A . 0.99 ?
C121 H12B . 0.99 ?
C122 Cl4A . 1.705(9) ?
C122 Cl3A . 1.711(8) ?
C122 Cl3 . 1.767(5) ?
C122 Cl4 . 1.771(6) ?
C122 H12C . 0.99 ?
C122 H12D . 0.99 ?
C123 Cl5 . 1.749(6) ?
C123 Cl6 . 1.750(6) ?
C123 H12E . 0.99 ?
C123 H12F . 0.99 ?
C124 Cl5A . 1.728(8) ?
C124 Cl6A . 1.738(9) ?
C124 H12G . 0.99 ?
C124 H12H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C81 . . 110.23(16) ?
O1 B1 C61 . . 109.08(16) ?
C81 B1 C61 . . 114.83(17) ?
O1 B1 C71 . . 103.55(16) ?
C81 B1 C71 . . 114.38(17) ?
C61 B1 C71 . . 104.00(16) ?
C31 C1 C21 . . 119.96(19) ?
C31 C1 C11 . . 120.96(19) ?
C21 C1 C11 . . 119.07(19) ?
C41 O1 B1 . . 134.53(17) ?
O2 B2 C91 . . 109.17(16) ?
O2 B2 C111 . . 109.57(17) ?
C91 B2 C111 . . 115.95(17) ?
O2 B2 C101 . . 102.73(15) ?
C91 B2 C101 . . 112.55(17) ?
C111 B2 C101 . . 106.01(16) ?
C48 O2 B2 . . 135.97(16) ?
C16 C11 C12 . . 118.8(2) ?
C16 C11 C1 . . 119.81(19) ?
C12 C11 C1 . . 121.4(2) ?
C13 C12 C11 . . 120.0(2) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.2(2) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.6(2) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C16 C15 C14 . . 119.8(2) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C11 . . 120.6(2) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
C26 C21 C22 . . 118.5(2) ?
C26 C21 C1 . . 121.0(2) ?
C22 C21 C1 . . 120.46(19) ?
C23 C22 C21 . . 120.4(2) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C22 C23 C24 . . 119.8(2) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
C25 C24 C23 . . 120.6(2) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C26 C25 C24 . . 120.0(2) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C21 . . 120.7(2) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
C36 C31 C32 . . 118.1(2) ?
C36 C31 C1 . . 121.4(2) ?
C32 C31 C1 . . 120.5(2) ?
C33 C32 C31 . . 120.9(2) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.8(2) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C35 . . 121.0(2) ?
C33 C34 H34 . . 119.5 ?
C35 C34 H34 . . 119.5 ?
C36 C35 C34 . . 119.9(2) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C31 . . 120.4(2) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
O1 C41 C42 . . 124.51(18) ?
O1 C41 C54 . . 116.29(18) ?
C42 C41 C54 . . 119.10(18) ?
C43 C42 C47 . . 118.86(19) ?
C43 C42 C41 . . 122.17(19) ?
C47 C42 C41 . . 118.94(18) ?
C44 C43 C42 . . 120.8(2) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C45 . . 120.24(19) ?
C43 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
C46 C45 C44 . . 120.1(2) ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 120.9(2) ?
C45 C46 H46 . . 119.6 ?
C47 C46 H46 . . 119.6 ?
C46 C47 C42 . . 118.93(18) ?
C46 C47 C48 . . 120.28(18) ?
C42 C47 C48 . . 120.78(19) ?
O2 C48 C49 . . 124.60(18) ?
O2 C48 C47 . . 115.90(18) ?
C49 C48 C47 . . 119.36(18) ?
C50 C49 C54 . . 118.17(19) ?
C50 C49 C48 . . 122.66(18) ?
C54 C49 C48 . . 119.15(18) ?
C51 C50 C49 . . 121.01(19) ?
C51 C50 H50 . . 119.5 ?
C49 C50 H50 . . 119.5 ?
C50 C51 C52 . . 120.42(19) ?
C50 C51 H51 . . 119.8 ?
C52 C51 H51 . . 119.8 ?
C53 C52 C51 . . 120.2(2) ?
C53 C52 H52 . . 119.9 ?
C51 C52 H52 . . 119.9 ?
C52 C53 C54 . . 120.62(19) ?
C52 C53 H53 . . 119.7 ?
C54 C53 H53 . . 119.7 ?
C53 C54 C49 . . 119.42(18) ?
C53 C54 C41 . . 119.98(18) ?
C49 C54 C41 . . 120.60(19) ?
C66 C61 C62 . . 114.08(19) ?
C66 C61 B1 . . 126.37(18) ?
C62 C61 B1 . . 119.32(18) ?
F62 C62 C63 . . 116.54(19) ?
F62 C62 C61 . . 119.04(18) ?
C63 C62 C61 . . 124.4(2) ?
F63 C63 C64 . . 120.0(2) ?
F63 C63 C62 . . 120.9(2) ?
C64 C63 C62 . . 119.1(2) ?
F64 C64 C63 . . 120.5(2) ?
F64 C64 C65 . . 120.2(2) ?
C63 C64 C65 . . 119.3(2) ?
F65 C65 C64 . . 119.8(2) ?
F65 C65 C66 . . 120.7(2) ?
C64 C65 C66 . . 119.5(2) ?
F66 C66 C61 . . 121.54(19) ?
F66 C66 C65 . . 114.81(19) ?
C61 C66 C65 . . 123.7(2) ?
C76 C71 C72 . . 113.67(18) ?
C76 C71 B1 . . 127.61(19) ?
C72 C71 B1 . . 118.55(18) ?
F72 C72 C73 . . 116.09(18) ?
F72 C72 C71 . . 119.78(18) ?
C73 C72 C71 . . 124.11(19) ?
F73 C73 C72 . . 120.76(19) ?
F73 C73 C74 . . 119.57(18) ?
C72 C73 C74 . . 119.7(2) ?
F74 C74 C75 . . 120.93(19) ?
F74 C74 C73 . . 120.1(2) ?
C75 C74 C73 . . 118.97(19) ?
F75 C75 C74 . . 120.07(18) ?
F75 C75 C76 . . 120.38(19) ?
C74 C75 C76 . . 119.54(19) ?
F76 C76 C75 . . 115.18(18) ?
F76 C76 C71 . . 120.83(18) ?
C75 C76 C71 . . 124.0(2) ?
C86 C81 C82 . . 113.49(19) ?
C86 C81 B1 . . 126.21(18) ?
C82 C81 B1 . . 120.00(18) ?
F82 C82 C83 . . 116.42(18) ?
F82 C82 C81 . . 118.99(18) ?
C83 C82 C81 . . 124.58(19) ?
F83 C83 C82 . . 121.41(19) ?
F83 C83 C84 . . 119.32(19) ?
C82 C83 C84 . . 119.26(19) ?
F84 C84 C85 . . 120.64(19) ?
F84 C84 C83 . . 120.48(19) ?
C85 C84 C83 . . 118.9(2) ?
F85 C85 C84 . . 119.59(19) ?
F85 C85 C86 . . 120.50(19) ?
C84 C85 C86 . . 119.91(19) ?
F86 C86 C85 . . 114.74(18) ?
F86 C86 C81 . . 121.41(19) ?
C85 C86 C81 . . 123.82(19) ?
C96 C91 C92 . . 113.54(18) ?
C96 C91 B2 . . 126.86(18) ?
C92 C91 B2 . . 119.55(18) ?
F92 C92 C93 . . 116.29(18) ?
F92 C92 C91 . . 119.37(18) ?
C93 C92 C91 . . 124.34(19) ?
F93 C93 C94 . . 119.62(19) ?
F93 C93 C92 . . 121.32(19) ?
C94 C93 C92 . . 119.06(19) ?
F94 C94 C95 . . 120.5(2) ?
F94 C94 C93 . . 120.20(19) ?
C95 C94 C93 . . 119.25(19) ?
F95 C95 C94 . . 119.85(19) ?
F95 C95 C96 . . 120.51(18) ?
C94 C95 C96 . . 119.64(19) ?
F96 C96 C95 . . 115.28(18) ?
F96 C96 C91 . . 120.53(18) ?
C95 C96 C91 . . 124.16(19) ?
C102 C101 C106 . . 113.3(2) ?
C102 C101 B2 . . 126.90(19) ?
C106 C101 B2 . . 119.78(18) ?
F102 C102 C103 . . 115.00(19) ?
F102 C102 C101 . . 120.70(19) ?
C103 C102 C101 . . 124.3(2) ?
F103 C103 C104 . . 120.1(2) ?
F103 C103 C102 . . 120.6(2) ?
C104 C103 C102 . . 119.3(2) ?
F104 C104 C105 . . 120.4(2) ?
F104 C104 C103 . . 120.5(2) ?
C105 C104 C103 . . 119.1(2) ?
F105 C105 C104 . . 119.9(2) ?
F105 C105 C106 . . 120.4(2) ?
C104 C105 C106 . . 119.7(2) ?
F106 C106 C105 . . 116.01(19) ?
F106 C106 C101 . . 119.74(19) ?
C105 C106 C101 . . 124.2(2) ?
C116 C111 C112 . . 113.75(18) ?
C116 C111 B2 . . 127.32(18) ?
C112 C111 B2 . . 118.71(19) ?
F112 C112 C113 . . 116.65(19) ?
F112 C112 C111 . . 119.20(18) ?
C113 C112 C111 . . 124.1(2) ?
F113 C113 C114 . . 120.30(19) ?
F113 C113 C112 . . 120.3(2) ?
C114 C113 C112 . . 119.4(2) ?
F114 C114 C113 . . 120.5(2) ?
F114 C114 C115 . . 120.0(2) ?
C113 C114 C115 . . 119.41(19) ?
F115 C115 C114 . . 119.94(19) ?
F115 C115 C116 . . 120.6(2) ?
C114 C115 C116 . . 119.4(2) ?
F116 C116 C115 . . 115.29(19) ?
F116 C116 C111 . . 120.85(18) ?
C115 C116 C111 . . 123.9(2) ?
Cl2 C121 Cl1 . . 111.73(13) ?
Cl2 C121 H12A . . 109.3 ?
Cl1 C121 H12A . . 109.3 ?
Cl2 C121 H12B . . 109.3 ?
Cl1 C121 H12B . . 109.3 ?
H12A C121 H12B . . 107.9 ?
Cl4A C122 Cl3A . . 115.2(5) ?
Cl3 C122 Cl4 . . 109.8(4) ?
Cl3 C122 H12C . . 109.7 ?
Cl4 C122 H12C . . 109.7 ?
Cl3 C122 H12D . . 109.7 ?
Cl4 C122 H12D . . 109.7 ?
H12C C122 H12D . . 108.2 ?
Cl5 C123 Cl6 . . 111.8(4) ?
Cl5 C123 H12E . . 109.3 ?
Cl6 C123 H12E . . 109.3 ?
Cl5 C123 H12F . . 109.3 ?
Cl6 C123 H12F . . 109.3 ?
H12E C123 H12F . . 107.9 ?
Cl5A C124 Cl6A . . 112.4(6) ?
Cl5A C124 H12G . . 109.1 ?
Cl6A C124 H12G . . 109.1 ?
Cl5A C124 H12H . . 109.1 ?
Cl6A C124 H12H . . 109.1 ?
H12G C124 H12H . . 107.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C81 B1 O1 C41 . . . . 3.6(3) ?
C61 B1 O1 C41 . . . . -123.4(2) ?
C71 B1 O1 C41 . . . . 126.3(2) ?
C91 B2 O2 C48 . . . . 15.5(3) ?
C111 B2 O2 C48 . . . . -112.5(2) ?
C101 B2 O2 C48 . . . . 135.1(2) ?
C31 C1 C11 C16 . . . . -145.2(2) ?
C21 C1 C11 C16 . . . . 33.4(3) ?
C31 C1 C11 C12 . . . . 33.6(3) ?
C21 C1 C11 C12 . . . . -147.9(2) ?
C16 C11 C12 C13 . . . . 0.3(3) ?
C1 C11 C12 C13 . . . . -178.4(2) ?
C11 C12 C13 C14 . . . . 1.2(3) ?
C12 C13 C14 C15 . . . . -1.4(3) ?
C13 C14 C15 C16 . . . . 0.1(3) ?
C14 C15 C16 C11 . . . . 1.5(3) ?
C12 C11 C16 C15 . . . . -1.7(3) ?
C1 C11 C16 C15 . . . . 177.14(19) ?
C31 C1 C21 C26 . . . . 34.7(3) ?
C11 C1 C21 C26 . . . . -143.9(2) ?
C31 C1 C21 C22 . . . . -143.8(2) ?
C11 C1 C21 C22 . . . . 37.6(3) ?
C26 C21 C22 C23 . . . . -2.6(3) ?
C1 C21 C22 C23 . . . . 176.0(2) ?
C21 C22 C23 C24 . . . . 1.9(4) ?
C22 C23 C24 C25 . . . . -0.3(4) ?
C23 C24 C25 C26 . . . . -0.6(4) ?
C24 C25 C26 C21 . . . . -0.1(4) ?
C22 C21 C26 C25 . . . . 1.7(3) ?
C1 C21 C26 C25 . . . . -176.9(2) ?
C21 C1 C31 C36 . . . . -154.3(2) ?
C11 C1 C31 C36 . . . . 24.2(3) ?
C21 C1 C31 C32 . . . . 24.3(3) ?
C11 C1 C31 C32 . . . . -157.21(19) ?
C36 C31 C32 C33 . . . . 1.2(3) ?
C1 C31 C32 C33 . . . . -177.43(19) ?
C31 C32 C33 C34 . . . . -0.9(3) ?
C32 C33 C34 C35 . . . . 0.1(3) ?
C33 C34 C35 C36 . . . . 0.5(3) ?
C34 C35 C36 C31 . . . . -0.2(3) ?
C32 C31 C36 C35 . . . . -0.6(3) ?
C1 C31 C36 C35 . . . . 178.0(2) ?
B1 O1 C41 C42 . . . . 47.9(3) ?
B1 O1 C41 C54 . . . . -135.8(2) ?
O1 C41 C42 C43 . . . . 11.6(3) ?
C54 C41 C42 C43 . . . . -164.55(19) ?
O1 C41 C42 C47 . . . . -170.37(18) ?
C54 C41 C42 C47 . . . . 13.4(3) ?
C47 C42 C43 C44 . . . . 2.4(3) ?
C41 C42 C43 C44 . . . . -179.59(19) ?
C42 C43 C44 C45 . . . . 1.4(3) ?
C43 C44 C45 C46 . . . . -2.8(3) ?
C44 C45 C46 C47 . . . . 0.3(3) ?
C45 C46 C47 C42 . . . . 3.5(3) ?
C45 C46 C47 C48 . . . . -174.9(2) ?
C43 C42 C47 C46 . . . . -4.8(3) ?
C41 C42 C47 C46 . . . . 177.13(18) ?
C43 C42 C47 C48 . . . . 173.54(18) ?
C41 C42 C47 C48 . . . . -4.5(3) ?
B2 O2 C48 C49 . . . . 39.2(3) ?
B2 O2 C48 C47 . . . . -145.2(2) ?
C46 C47 C48 O2 . . . . -6.2(3) ?
C42 C47 C48 O2 . . . . 175.46(17) ?
C46 C47 C48 C49 . . . . 169.64(18) ?
C42 C47 C48 C49 . . . . -8.7(3) ?
O2 C48 C49 C50 . . . . 9.9(3) ?
C47 C48 C49 C50 . . . . -165.55(18) ?
O2 C48 C49 C54 . . . . -171.83(18) ?
C47 C48 C49 C54 . . . . 12.7(3) ?
C54 C49 C50 C51 . . . . 2.6(3) ?
C48 C49 C50 C51 . . . . -179.14(19) ?
C49 C50 C51 C52 . . . . 0.9(3) ?
C50 C51 C52 C53 . . . . -2.3(3) ?
C51 C52 C53 C54 . . . . 0.0(3) ?
C52 C53 C54 C49 . . . . 3.5(3) ?
C52 C53 C54 C41 . . . . -175.86(18) ?
C50 C49 C54 C53 . . . . -4.8(3) ?
C48 C49 C54 C53 . . . . 176.92(18) ?
C50 C49 C54 C41 . . . . 174.61(18) ?
C48 C49 C54 C41 . . . . -3.7(3) ?
O1 C41 C54 C53 . . . . -6.6(3) ?
C42 C41 C54 C53 . . . . 169.90(18) ?
O1 C41 C54 C49 . . . . 174.05(17) ?
C42 C41 C54 C49 . . . . -9.5(3) ?
O1 B1 C61 C66 . . . . 5.4(3) ?
C81 B1 C61 C66 . . . . -118.9(2) ?
C71 B1 C61 C66 . . . . 115.4(2) ?
O1 B1 C61 C62 . . . . -168.73(18) ?
C81 B1 C61 C62 . . . . 67.0(2) ?
C71 B1 C61 C62 . . . . -58.7(2) ?
C66 C61 C62 F62 . . . . -179.80(18) ?
B1 C61 C62 F62 . . . . -5.0(3) ?
C66 C61 C62 C63 . . . . 0.9(3) ?
B1 C61 C62 C63 . . . . 175.7(2) ?
F62 C62 C63 F63 . . . . 0.4(3) ?
C61 C62 C63 F63 . . . . 179.7(2) ?
F62 C62 C63 C64 . . . . -179.98(19) ?
C61 C62 C63 C64 . . . . -0.7(3) ?
F63 C63 C64 F64 . . . . 0.2(3) ?
C62 C63 C64 F64 . . . . -179.5(2) ?
F63 C63 C64 C65 . . . . -179.9(2) ?
C62 C63 C64 C65 . . . . 0.4(3) ?
F64 C64 C65 F65 . . . . 0.0(3) ?
C63 C64 C65 F65 . . . . -179.9(2) ?
F64 C64 C65 C66 . . . . 179.4(2) ?
C63 C64 C65 C66 . . . . -0.5(3) ?
C62 C61 C66 F66 . . . . 179.22(19) ?
B1 C61 C66 F66 . . . . 4.8(3) ?
C62 C61 C66 C65 . . . . -1.0(3) ?
B1 C61 C66 C65 . . . . -175.4(2) ?
F65 C65 C66 F66 . . . . 0.0(3) ?
C64 C65 C66 F66 . . . . -179.4(2) ?
F65 C65 C66 C61 . . . . -179.8(2) ?
C64 C65 C66 C61 . . . . 0.8(4) ?
O1 B1 C71 C76 . . . . -130.8(2) ?
C81 B1 C71 C76 . . . . -10.8(3) ?
C61 B1 C71 C76 . . . . 115.2(2) ?
O1 B1 C71 C72 . . . . 54.2(2) ?
C81 B1 C71 C72 . . . . 174.23(17) ?
C61 B1 C71 C72 . . . . -59.7(2) ?
C76 C71 C72 F72 . . . . -179.74(17) ?
B1 C71 C72 F72 . . . . -4.1(3) ?
C76 C71 C72 C73 . . . . -1.3(3) ?
B1 C71 C72 C73 . . . . 174.30(18) ?
F72 C72 C73 F73 . . . . 0.0(3) ?
C71 C72 C73 F73 . . . . -178.49(18) ?
F72 C72 C73 C74 . . . . -179.57(17) ?
C71 C72 C73 C74 . . . . 1.9(3) ?
F73 C73 C74 F74 . . . . -0.5(3) ?
C72 C73 C74 F74 . . . . 179.06(18) ?
F73 C73 C74 C75 . . . . -179.82(18) ?
C72 C73 C74 C75 . . . . -0.3(3) ?
F74 C74 C75 F75 . . . . -0.7(3) ?
C73 C74 C75 F75 . . . . 178.62(18) ?
F74 C74 C75 C76 . . . . 178.83(18) ?
C73 C74 C75 C76 . . . . -1.9(3) ?
F75 C75 C76 F76 . . . . 3.1(3) ?
C74 C75 C76 F76 . . . . -176.39(17) ?
F75 C75 C76 C71 . . . . -177.93(18) ?
C74 C75 C76 C71 . . . . 2.6(3) ?
C72 C71 C76 F76 . . . . 177.94(17) ?
B1 C71 C76 F76 . . . . 2.8(3) ?
C72 C71 C76 C75 . . . . -1.0(3) ?
B1 C71 C76 C75 . . . . -176.09(19) ?
O1 B1 C81 C86 . . . . -120.9(2) ?
C61 B1 C81 C86 . . . . 2.7(3) ?
C71 B1 C81 C86 . . . . 122.9(2) ?
O1 B1 C81 C82 . . . . 52.4(2) ?
C61 B1 C81 C82 . . . . 176.11(17) ?
C71 B1 C81 C82 . . . . -63.7(2) ?
C86 C81 C82 F82 . . . . -178.82(17) ?
B1 C81 C82 F82 . . . . 7.0(3) ?
C86 C81 C82 C83 . . . . 2.4(3) ?
B1 C81 C82 C83 . . . . -171.80(19) ?
F82 C82 C83 F83 . . . . 0.9(3) ?
C81 C82 C83 F83 . . . . 179.78(18) ?
F82 C82 C83 C84 . . . . -179.80(17) ?
C81 C82 C83 C84 . . . . -1.0(3) ?
F83 C83 C84 F84 . . . . -1.8(3) ?
C82 C83 C84 F84 . . . . 178.96(18) ?
F83 C83 C84 C85 . . . . 177.86(18) ?
C82 C83 C84 C85 . . . . -1.4(3) ?
F84 C84 C85 F85 . . . . 1.9(3) ?
C83 C84 C85 F85 . . . . -177.68(18) ?
F84 C84 C85 C86 . . . . -178.22(18) ?
C83 C84 C85 C86 . . . . 2.2(3) ?
F85 C85 C86 F86 . . . . -2.8(3) ?
C84 C85 C86 F86 . . . . 177.38(18) ?
F85 C85 C86 C81 . . . . 179.22(18) ?
C84 C85 C86 C81 . . . . -0.6(3) ?
C82 C81 C86 F86 . . . . -179.44(17) ?
B1 C81 C86 F86 . . . . -5.7(3) ?
C82 C81 C86 C85 . . . . -1.6(3) ?
B1 C81 C86 C85 . . . . 172.17(19) ?
O2 B2 C91 C96 . . . . -124.9(2) ?
C111 B2 C91 C96 . . . . -0.6(3) ?
C101 B2 C91 C96 . . . . 121.7(2) ?
O2 B2 C91 C92 . . . . 52.2(3) ?
C111 B2 C91 C92 . . . . 176.56(19) ?
C101 B2 C91 C92 . . . . -61.1(2) ?
C96 C91 C92 F92 . . . . -179.34(18) ?
B2 C91 C92 F92 . . . . 3.1(3) ?
C96 C91 C92 C93 . . . . 0.8(3) ?
B2 C91 C92 C93 . . . . -176.7(2) ?
F92 C92 C93 F93 . . . . -0.2(3) ?
C91 C92 C93 F93 . . . . 179.6(2) ?
F92 C92 C93 C94 . . . . 178.78(19) ?
C91 C92 C93 C94 . . . . -1.4(3) ?
F93 C93 C94 F94 . . . . 0.1(3) ?
C92 C93 C94 F94 . . . . -178.9(2) ?
F93 C93 C94 C95 . . . . 179.6(2) ?
C92 C93 C94 C95 . . . . 0.7(3) ?
F94 C94 C95 F95 . . . . -0.2(3) ?
C93 C94 C95 F95 . . . . -179.7(2) ?
F94 C94 C95 C96 . . . . -179.9(2) ?
C93 C94 C95 C96 . . . . 0.5(3) ?
F95 C95 C96 F96 . . . . -2.9(3) ?
C94 C95 C96 F96 . . . . 176.8(2) ?
F95 C95 C96 C91 . . . . 179.1(2) ?
C94 C95 C96 C91 . . . . -1.1(3) ?
C92 C91 C96 F96 . . . . -177.42(18) ?
B2 C91 C96 F96 . . . . -0.1(3) ?
C92 C91 C96 C95 . . . . 0.4(3) ?
B2 C91 C96 C95 . . . . 177.7(2) ?
O2 B2 C101 C102 . . . . -133.48(19) ?
C91 B2 C101 C102 . . . . -16.2(3) ?
C111 B2 C101 C102 . . . . 111.5(2) ?
O2 B2 C101 C106 . . . . 47.1(2) ?
C91 B2 C101 C106 . . . . 164.40(17) ?
C111 B2 C101 C106 . . . . -67.9(2) ?
C106 C101 C102 F102 . . . . 176.77(17) ?
B2 C101 C102 F102 . . . . -2.7(3) ?
C106 C101 C102 C103 . . . . -2.9(3) ?
B2 C101 C102 C103 . . . . 177.65(19) ?
F102 C102 C103 F103 . . . . 2.1(3) ?
C101 C102 C103 F103 . . . . -178.18(18) ?
F102 C102 C103 C104 . . . . -178.44(18) ?
C101 C102 C103 C104 . . . . 1.3(3) ?
F103 C103 C104 F104 . . . . -0.6(3) ?
C102 C103 C104 F104 . . . . 179.97(19) ?
F103 C103 C104 C105 . . . . 179.85(19) ?
C102 C103 C104 C105 . . . . 0.4(3) ?
F104 C104 C105 F105 . . . . -0.5(3) ?
C103 C104 C105 F105 . . . . 179.05(19) ?
F104 C104 C105 C106 . . . . -179.71(19) ?
C103 C104 C105 C106 . . . . -0.1(3) ?
F105 C105 C106 F106 . . . . -1.8(3) ?
C104 C105 C106 F106 . . . . 177.37(19) ?
F105 C105 C106 C101 . . . . 178.99(19) ?
C104 C105 C106 C101 . . . . -1.8(3) ?
C102 C101 C106 F106 . . . . -175.97(17) ?
B2 C101 C106 F106 . . . . 3.5(3) ?
C102 C101 C106 C105 . . . . 3.2(3) ?
B2 C101 C106 C105 . . . . -177.32(19) ?
O2 B2 C111 C116 . . . . 5.1(3) ?
C91 B2 C111 C116 . . . . -119.0(2) ?
C101 B2 C111 C116 . . . . 115.3(2) ?
O2 B2 C111 C112 . . . . -169.09(18) ?
C91 B2 C111 C112 . . . . 66.8(3) ?
C101 B2 C111 C112 . . . . -58.9(2) ?
C116 C111 C112 F112 . . . . 179.93(18) ?
B2 C111 C112 F112 . . . . -5.1(3) ?
C116 C111 C112 C113 . . . . 0.5(3) ?
B2 C111 C112 C113 . . . . 175.4(2) ?
F112 C112 C113 F113 . . . . 0.7(3) ?
C111 C112 C113 F113 . . . . -179.9(2) ?
F112 C112 C113 C114 . . . . -179.1(2) ?
C111 C112 C113 C114 . . . . 0.3(4) ?
F113 C113 C114 F114 . . . . -0.7(3) ?
C112 C113 C114 F114 . . . . 179.0(2) ?
F113 C113 C114 C115 . . . . 179.6(2) ?
C112 C113 C114 C115 . . . . -0.6(4) ?
F114 C114 C115 F115 . . . . -0.4(3) ?
C113 C114 C115 F115 . . . . 179.2(2) ?
F114 C114 C115 C116 . . . . -179.6(2) ?
C113 C114 C115 C116 . . . . 0.1(3) ?
F115 C115 C116 F116 . . . . 0.5(3) ?
C114 C115 C116 F116 . . . . 179.63(19) ?
F115 C115 C116 C111 . . . . -178.3(2) ?
C114 C115 C116 C111 . . . . 0.8(3) ?
C112 C111 C116 F116 . . . . -179.82(18) ?
B2 C111 C116 F116 . . . . 5.8(3) ?
C112 C111 C116 C115 . . . . -1.1(3) ?
B2 C111 C116 C115 . . . . -175.5(2) ?

####################################################################### 
# 
# 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_erk8968
_database_code_depnum_ccdc_archive 'CCDC 1822884'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H42 B2 Cl4 F30 Fe O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1728.32

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.863(4)
_cell_length_b                   13.004(5)
_cell_length_c                   13.207(5)
_cell_angle_alpha                106.631(10)
_cell_angle_beta                 116.366(11)
_cell_angle_gamma                92.518(12)
_cell_volume                     1714.0(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9546
_cell_measurement_theta_min      2.3991
_cell_measurement_theta_max      25.4542
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.158
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864

_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            27339
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_full        25.47
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_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.
;

_reflns_number_total             6313
_reflns_number_gt                5173
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0957
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         6313
_refine_ls_number_parameters     535
_refine_ls_number_restraints     49
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.5869P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 1.0 0.5 0 0.01311(12) Uani d . P S 1.0 . .
C C1 1.0734(2) 0.42990(19) 0.1352(2) 0.0183(5) Uani d . . . 1.0 . .
C C2 1.0499(2) 0.35219(19) 0.0229(2) 0.0202(5) Uani d . . . 1.0 . .
C C3 0.9171(2) 0.33454(19) -0.0591(2) 0.0202(5) Uani d . . . 1.0 . .
C C4 0.8576(2) 0.40091(19) 0.0013(2) 0.0177(5) Uani d . . . 1.0 . .
C C5 0.9550(2) 0.46061(18) 0.1217(2) 0.0168(5) Uani d . . . 1.0 . .
C C6 1.1983(2) 0.4688(2) 0.2488(2) 0.0279(6) Uani d . . . 1.0 . .
H H6A 1.2042 0.5448 0.2944 0.042 Uiso calc U . R 1.0 . .
H H6B 1.2691 0.4647 0.2294 0.042 Uiso calc U . R 1.0 . .
H H6C 1.2036 0.4225 0.297 0.042 Uiso calc U . R 1.0 . .
C C7 1.1466(3) 0.2960(2) -0.0023(3) 0.0319(6) Uani d . . . 1.0 . .
H H7A 1.149 0.2281 0.0162 0.048 Uiso calc U . R 1.0 . .
H H7B 1.2315 0.3442 0.0476 0.048 Uiso calc U . R 1.0 . .
H H7C 1.1227 0.2788 -0.0874 0.048 Uiso calc U . R 1.0 . .
C C8 0.8501(3) 0.2554(2) -0.1853(2) 0.0311(6) Uani d . . . 1.0 . .
H H8A 0.9091 0.2497 -0.2193 0.047 Uiso calc U . R 1.0 . .
H H8B 0.7752 0.2814 -0.234 0.047 Uiso calc U . R 1.0 . .
H H8C 0.8221 0.1834 -0.1855 0.047 Uiso calc U . R 1.0 . .
C C9 0.7182(2) 0.4046(2) -0.0501(2) 0.0274(6) Uani d . . . 1.0 . .
H H9A 0.6811 0.3898 -0.1368 0.041 Uiso calc U . R 1.0 . .
H H9B 0.7077 0.4773 -0.0115 0.041 Uiso calc U . R 1.0 . .
H H9C 0.6742 0.3491 -0.0359 0.041 Uiso calc U . R 1.0 . .
C C10 0.9350(3) 0.5379(2) 0.2180(2) 0.0241(5) Uani d . . . 1.0 . .
H H10A 0.9204 0.4982 0.2652 0.036 Uiso calc U . R 1.0 . .
H H10B 0.8603 0.5698 0.181 0.036 Uiso calc U . R 1.0 . .
H H10C 1.0114 0.5965 0.2707 0.036 Uiso calc U . R 1.0 . .
O O1 0.14398(14) 0.18450(12) 0.52516(13) 0.0137(3) Uani d . . . 1.0 . .
B B1 0.2836(2) 0.2413(2) 0.5853(2) 0.0131(5) Uani d . . . 1.0 . .
C C41 0.0797(2) 0.09356(17) 0.51234(18) 0.0124(4) Uani d . . . 1.0 . .
C C42 -0.0426(2) 0.10041(17) 0.50867(19) 0.0132(4) Uani d . . . 1.0 . .
C C43 -0.0867(2) 0.19984(18) 0.5137(2) 0.0150(5) Uani d . . . 1.0 . .
H H43 -0.0358 0.2612 0.5182 0.018 Uiso calc U . R 1.0 . .
C C44 -0.2019(2) 0.20903(18) 0.5123(2) 0.0171(5) Uani d . . . 1.0 . .
H H44 -0.2323 0.2754 0.5117 0.021 Uiso calc U . R 1.0 . .
C C45 -0.2751(2) 0.12149(18) 0.5116(2) 0.0163(5) Uani d . . . 1.0 . .
H H45 -0.3532 0.1295 0.5141 0.02 Uiso calc U . R 1.0 . .
C C46 -0.2343(2) 0.02387(18) 0.50740(19) 0.0144(5) Uani d . . . 1.0 . .
H H46 -0.2835 -0.0345 0.5093 0.017 Uiso calc U . R 1.0 . .
C C47 -0.1206(2) 0.00863(17) 0.50034(18) 0.0127(4) Uani d . . . 1.0 . .
C C51 0.3307(2) 0.23201(17) 0.4834(2) 0.0138(5) Uani d . . . 1.0 . .
F F52 0.52049(12) 0.36140(11) 0.63055(11) 0.0203(3) Uani d . . . 1.0 . .
C C52 0.4420(2) 0.30032(18) 0.5138(2) 0.0157(5) Uani d . . . 1.0 . .
F F53 0.58804(14) 0.38360(13) 0.46908(13) 0.0288(3) Uani d . . . 1.0 . .
C C53 0.4801(2) 0.3126(2) 0.4325(2) 0.0201(5) Uani d . . . 1.0 . .
F F54 0.44083(16) 0.26182(14) 0.23216(14) 0.0350(4) Uani d . . . 1.0 . .
C C54 0.4059(2) 0.2513(2) 0.3128(2) 0.0231(5) Uani d . . . 1.0 . .
F F55 0.22207(15) 0.11999(12) 0.16110(12) 0.0294(4) Uani d . . . 1.0 . .
C C55 0.2957(2) 0.18055(19) 0.2772(2) 0.0205(5) Uani d . . . 1.0 . .
F F56 0.14927(13) 0.10158(11) 0.31755(12) 0.0228(3) Uani d . . . 1.0 . .
C C56 0.2597(2) 0.17235(18) 0.3618(2) 0.0165(5) Uani d . . . 1.0 . .
C C61 0.2781(2) 0.37306(17) 0.63329(19) 0.0133(4) Uani d . . . 1.0 . .
F F62 0.44547(13) 0.42064(11) 0.83442(12) 0.0212(3) Uani d . . . 1.0 . .
C C62 0.3575(2) 0.45030(19) 0.7459(2) 0.0161(5) Uani d . . . 1.0 . .
F F63 0.43538(14) 0.63020(11) 0.88781(12) 0.0266(3) Uani d . . . 1.0 . .
C C63 0.3545(2) 0.56097(18) 0.7769(2) 0.0180(5) Uani d . . . 1.0 . .
F F64 0.26491(15) 0.70626(11) 0.72094(14) 0.0294(4) Uani d . . . 1.0 . .
C C64 0.2691(2) 0.59953(18) 0.6931(2) 0.0191(5) Uani d . . . 1.0 . .
F F65 0.10341(14) 0.56288(11) 0.49608(13) 0.0241(3) Uani d . . . 1.0 . .
C C65 0.1877(2) 0.52677(19) 0.5798(2) 0.0168(5) Uani d . . . 1.0 . .
F F66 0.11326(13) 0.35229(10) 0.43793(11) 0.0190(3) Uani d . . . 1.0 . .
C C66 0.1937(2) 0.41723(18) 0.5525(2) 0.0146(5) Uani d . . . 1.0 . .
C C71 0.3693(2) 0.19704(17) 0.69409(19) 0.0130(4) Uani d . . . 1.0 . .
F F72 0.51610(13) 0.13194(11) 0.62542(12) 0.0199(3) Uani d . . . 1.0 . .
C C72 0.4733(2) 0.14779(18) 0.7073(2) 0.0152(5) Uani d . . . 1.0 . .
F F73 0.63540(14) 0.05672(12) 0.80324(14) 0.0286(3) Uani d . . . 1.0 . .
C C73 0.5378(2) 0.10720(19) 0.7989(2) 0.0191(5) Uani d . . . 1.0 . .
F F74 0.56211(15) 0.07980(13) 0.97499(13) 0.0317(4) Uani d . . . 1.0 . .
C C74 0.5000(2) 0.1176(2) 0.8851(2) 0.0209(5) Uani d . . . 1.0 . .
F F75 0.35936(14) 0.17680(12) 0.96088(12) 0.0251(3) Uani d . . . 1.0 . .
C C75 0.3975(2) 0.16588(19) 0.8775(2) 0.0185(5) Uani d . . . 1.0 . .
F F76 0.23438(13) 0.25005(11) 0.78031(12) 0.0206(3) Uani d . . . 1.0 . .
C C76 0.3348(2) 0.20370(18) 0.7836(2) 0.0154(5) Uani d . . . 1.0 . .
C C11 0.1386(3) 0.9535(2) 0.9027(2) 0.0269(7) Uani d U P D 0.908(3) A 1
H H11A 0.0691 0.9944 0.8981 0.032 Uiso calc U P R 0.908(3) A 1
H H11B 0.2182 0.9958 0.977 0.032 Uiso calc U P R 0.908(3) A 1
Cl Cl1 0.16155(8) 0.94097(7) 0.77778(6) 0.0319(3) Uani d U P D 0.908(3) A 1
Cl Cl2 0.0986(2) 0.82480(19) 0.9095(2) 0.0520(5) Uani d U P D 0.908(3) A 1
C C11A 0.118(4) 0.8702(17) 0.787(3) 0.062(12) Uani d U P D 0.092(3) A 2
H H11C 0.2036 0.857 0.7982 0.074 Uiso calc U P R 0.092(3) A 2
H H11D 0.0555 0.8342 0.7012 0.074 Uiso calc U P R 0.092(3) A 2
Cl Cl1A 0.1224(13) 1.0113(11) 0.8255(14) 0.090(6) Uani d U P D 0.092(3) A 2
Cl Cl2A 0.076(2) 0.8087(18) 0.8719(18) 0.051(5) Uani d U P D 0.092(3) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C5 2_765 2.084(2) ?
Fe1 C5 . 2.084(2) ?
Fe1 C4 . 2.088(2) ?
Fe1 C4 2_765 2.088(2) ?
Fe1 C3 . 2.092(2) ?
Fe1 C3 2_765 2.092(2) ?
Fe1 C1 . 2.097(2) ?
Fe1 C1 2_765 2.097(2) ?
Fe1 C2 2_765 2.100(2) ?
Fe1 C2 . 2.100(2) ?
C1 C5 . 1.425(3) ?
C1 C2 . 1.431(3) ?
C1 C6 . 1.492(3) ?
C2 C3 . 1.421(4) ?
C2 C7 . 1.495(4) ?
C3 C4 . 1.427(3) ?
C3 C8 . 1.496(3) ?
C4 C5 . 1.432(3) ?
C4 C9 . 1.492(4) ?
C5 C10 . 1.496(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
O1 C41 . 1.304(3) ?
O1 B1 . 1.519(3) ?
B1 C71 . 1.630(3) ?
B1 C51 . 1.649(3) ?
B1 C61 . 1.664(3) ?
C41 C47 2_556 1.425(3) ?
C41 C42 . 1.438(3) ?
C42 C43 . 1.411(3) ?
C42 C47 . 1.425(3) ?
C43 C44 . 1.369(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.397(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.374(3) ?
C45 H45 . 0.95 ?
C46 C47 . 1.411(3) ?
C46 H46 . 0.95 ?
C47 C41 2_556 1.425(3) ?
C51 C52 . 1.385(3) ?
C51 C56 . 1.385(3) ?
F52 C52 . 1.354(3) ?
C52 C53 . 1.379(3) ?
F53 C53 . 1.348(3) ?
C53 C54 . 1.376(4) ?
F54 C54 . 1.339(3) ?
C54 C55 . 1.371(4) ?
F55 C55 . 1.339(3) ?
C55 C56 . 1.388(3) ?
F56 C56 . 1.346(3) ?
C61 C66 . 1.387(3) ?
C61 C62 . 1.388(3) ?
F62 C62 . 1.347(3) ?
C62 C63 . 1.386(3) ?
F63 C63 . 1.340(3) ?
C63 C64 . 1.367(3) ?
F64 C64 . 1.340(3) ?
C64 C65 . 1.376(3) ?
F65 C65 . 1.342(3) ?
C65 C66 . 1.379(3) ?
F66 C66 . 1.352(3) ?
C71 C72 . 1.380(3) ?
C71 C76 . 1.395(3) ?
F72 C72 . 1.356(3) ?
C72 C73 . 1.380(3) ?
F73 C73 . 1.343(3) ?
C73 C74 . 1.374(3) ?
F74 C74 . 1.335(3) ?
C74 C75 . 1.370(4) ?
F75 C75 . 1.340(3) ?
C75 C76 . 1.377(3) ?
F76 C76 . 1.348(3) ?
C11 Cl1 . 1.752(3) ?
C11 Cl2 . 1.758(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C11A Cl1A . 1.750(16) ?
C11A Cl2A . 1.760(17) ?
C11A H11C . 0.99 ?
C11A H11D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Fe1 C5 2_765 . 180.0 ?
C5 Fe1 C4 2_765 . 139.85(9) ?
C5 Fe1 C4 . . 40.15(9) ?
C5 Fe1 C4 2_765 2_765 40.15(9) ?
C5 Fe1 C4 . 2_765 139.85(9) ?
C4 Fe1 C4 . 2_765 180.0 ?
C5 Fe1 C3 2_765 . 112.84(9) ?
C5 Fe1 C3 . . 67.16(9) ?
C4 Fe1 C3 . . 39.93(9) ?
C4 Fe1 C3 2_765 . 140.07(10) ?
C5 Fe1 C3 2_765 2_765 67.15(9) ?
C5 Fe1 C3 . 2_765 112.85(9) ?
C4 Fe1 C3 . 2_765 140.07(9) ?
C4 Fe1 C3 2_765 2_765 39.93(9) ?
C3 Fe1 C3 . 2_765 180.0 ?
C5 Fe1 C1 2_765 . 140.14(9) ?
C5 Fe1 C1 . . 39.86(9) ?
C4 Fe1 C1 . . 67.00(9) ?
C4 Fe1 C1 2_765 . 113.00(9) ?
C3 Fe1 C1 . . 66.76(9) ?
C3 Fe1 C1 2_765 . 113.24(9) ?
C5 Fe1 C1 2_765 2_765 39.86(9) ?
C5 Fe1 C1 . 2_765 140.14(9) ?
C4 Fe1 C1 . 2_765 113.00(9) ?
C4 Fe1 C1 2_765 2_765 67.00(9) ?
C3 Fe1 C1 . 2_765 113.24(9) ?
C3 Fe1 C1 2_765 2_765 66.76(9) ?
C1 Fe1 C1 . 2_765 180.0 ?
C5 Fe1 C2 2_765 2_765 67.12(9) ?
C5 Fe1 C2 . 2_765 112.88(9) ?
C4 Fe1 C2 . 2_765 113.04(10) ?
C4 Fe1 C2 2_765 2_765 66.96(10) ?
C3 Fe1 C2 . 2_765 140.37(10) ?
C3 Fe1 C2 2_765 2_765 39.63(10) ?
C1 Fe1 C2 . 2_765 140.12(9) ?
C1 Fe1 C2 2_765 2_765 39.88(9) ?
C5 Fe1 C2 2_765 . 112.88(9) ?
C5 Fe1 C2 . . 67.12(9) ?
C4 Fe1 C2 . . 66.96(10) ?
C4 Fe1 C2 2_765 . 113.04(10) ?
C3 Fe1 C2 . . 39.63(10) ?
C3 Fe1 C2 2_765 . 140.37(10) ?
C1 Fe1 C2 . . 39.88(9) ?
C1 Fe1 C2 2_765 . 140.12(9) ?
C2 Fe1 C2 2_765 . 180.0 ?
C5 C1 C2 . . 108.1(2) ?
C5 C1 C6 . . 125.4(2) ?
C2 C1 C6 . . 126.4(2) ?
C5 C1 Fe1 . . 69.55(13) ?
C2 C1 Fe1 . . 70.16(13) ?
C6 C1 Fe1 . . 127.94(17) ?
C3 C2 C1 . . 107.8(2) ?
C3 C2 C7 . . 126.0(2) ?
C1 C2 C7 . . 126.2(2) ?
C3 C2 Fe1 . . 69.89(14) ?
C1 C2 Fe1 . . 69.96(13) ?
C7 C2 Fe1 . . 127.52(18) ?
C2 C3 C4 . . 108.4(2) ?
C2 C3 C8 . . 125.6(2) ?
C4 C3 C8 . . 125.9(2) ?
C2 C3 Fe1 . . 70.48(13) ?
C4 C3 Fe1 . . 69.88(13) ?
C8 C3 Fe1 . . 127.76(17) ?
C3 C4 C5 . . 107.8(2) ?
C3 C4 C9 . . 126.3(2) ?
C5 C4 C9 . . 125.9(2) ?
C3 C4 Fe1 . . 70.19(13) ?
C5 C4 Fe1 . . 69.76(13) ?
C9 C4 Fe1 . . 127.17(17) ?
C1 C5 C4 . . 107.9(2) ?
C1 C5 C10 . . 126.0(2) ?
C4 C5 C10 . . 126.1(2) ?
C1 C5 Fe1 . . 70.59(13) ?
C4 C5 Fe1 . . 70.09(13) ?
C10 C5 Fe1 . . 126.77(16) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C41 O1 B1 . . 137.56(17) ?
O1 B1 C71 . . 109.39(18) ?
O1 B1 C51 . . 110.14(17) ?
C71 B1 C51 . . 116.45(19) ?
O1 B1 C61 . . 103.08(17) ?
C71 B1 C61 . . 113.12(18) ?
C51 B1 C61 . . 103.76(17) ?
O1 C41 C47 . 2_556 125.1(2) ?
O1 C41 C42 . . 115.23(19) ?
C47 C41 C42 2_556 . 119.62(19) ?
C43 C42 C47 . . 119.0(2) ?
C43 C42 C41 . . 119.6(2) ?
C47 C42 C41 . . 121.3(2) ?
C44 C43 C42 . . 120.8(2) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C45 . . 120.4(2) ?
C43 C44 H44 . . 119.8 ?
C45 C44 H44 . . 119.8 ?
C46 C45 C44 . . 120.0(2) ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 121.3(2) ?
C45 C46 H46 . . 119.4 ?
C47 C46 H46 . . 119.4 ?
C46 C47 C42 . . 118.2(2) ?
C46 C47 C41 . 2_556 122.9(2) ?
C42 C47 C41 . 2_556 118.9(2) ?
C52 C51 C56 . . 113.9(2) ?
C52 C51 B1 . . 119.43(19) ?
C56 C51 B1 . . 125.9(2) ?
F52 C52 C53 . . 116.1(2) ?
F52 C52 C51 . . 119.3(2) ?
C53 C52 C51 . . 124.6(2) ?
F53 C53 C54 . . 120.0(2) ?
F53 C53 C52 . . 120.9(2) ?
C54 C53 C52 . . 119.0(2) ?
F54 C54 C55 . . 120.7(2) ?
F54 C54 C53 . . 120.2(2) ?
C55 C54 C53 . . 119.2(2) ?
F55 C55 C54 . . 120.2(2) ?
F55 C55 C56 . . 119.9(2) ?
C54 C55 C56 . . 119.9(2) ?
F56 C56 C51 . . 121.4(2) ?
F56 C56 C55 . . 115.2(2) ?
C51 C56 C55 . . 123.4(2) ?
C66 C61 C62 . . 113.4(2) ?
C66 C61 B1 . . 119.05(19) ?
C62 C61 B1 . . 127.4(2) ?
F62 C62 C63 . . 114.93(19) ?
F62 C62 C61 . . 120.7(2) ?
C63 C62 C61 . . 124.4(2) ?
F63 C63 C64 . . 120.0(2) ?
F63 C63 C62 . . 120.5(2) ?
C64 C63 C62 . . 119.5(2) ?
F64 C64 C63 . . 120.5(2) ?
F64 C64 C65 . . 120.7(2) ?
C63 C64 C65 . . 118.8(2) ?
F65 C65 C64 . . 119.8(2) ?
F65 C65 C66 . . 120.3(2) ?
C64 C65 C66 . . 119.9(2) ?
F66 C66 C65 . . 115.9(2) ?
F66 C66 C61 . . 120.00(19) ?
C65 C66 C61 . . 124.0(2) ?
C72 C71 C76 . . 113.7(2) ?
C72 C71 B1 . . 127.2(2) ?
C76 C71 B1 . . 119.0(2) ?
F72 C72 C73 . . 114.9(2) ?
F72 C72 C71 . . 120.8(2) ?
C73 C72 C71 . . 124.2(2) ?
F73 C73 C74 . . 120.1(2) ?
F73 C73 C72 . . 120.7(2) ?
C74 C73 C72 . . 119.2(2) ?
F74 C74 C75 . . 120.3(2) ?
F74 C74 C73 . . 120.0(2) ?
C75 C74 C73 . . 119.6(2) ?
F75 C75 C74 . . 120.4(2) ?
F75 C75 C76 . . 120.5(2) ?
C74 C75 C76 . . 119.1(2) ?
F76 C76 C75 . . 116.6(2) ?
F76 C76 C71 . . 119.3(2) ?
C75 C76 C71 . . 124.2(2) ?
Cl1 C11 Cl2 . . 111.63(18) ?
Cl1 C11 H11A . . 109.3 ?
Cl2 C11 H11A . . 109.3 ?
Cl1 C11 H11B . . 109.3 ?
Cl2 C11 H11B . . 109.3 ?
H11A C11 H11B . . 108.0 ?
Cl1A C11A Cl2A . . 114.5(17) ?
Cl1A C11A H11C . . 108.6 ?
Cl2A C11A H11C . . 108.6 ?
Cl1A C11A H11D . . 108.6 ?
Cl2A C11A H11D . . 108.6 ?
H11C C11A H11D . . 107.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . -0.5(3) ?
C6 C1 C2 C3 . . . . 177.0(2) ?
Fe1 C1 C2 C3 . . . . -59.89(16) ?
C5 C1 C2 C7 . . . . -178.1(2) ?
C6 C1 C2 C7 . . . . -0.7(4) ?
Fe1 C1 C2 C7 . . . . 122.4(2) ?
C5 C1 C2 Fe1 . . . . 59.41(16) ?
C6 C1 C2 Fe1 . . . . -123.1(2) ?
C1 C2 C3 C4 . . . . 0.1(3) ?
C7 C2 C3 C4 . . . . 177.8(2) ?
Fe1 C2 C3 C4 . . . . -59.82(16) ?
C1 C2 C3 C8 . . . . -177.0(2) ?
C7 C2 C3 C8 . . . . 0.7(4) ?
Fe1 C2 C3 C8 . . . . 123.0(2) ?
C1 C2 C3 Fe1 . . . . 59.93(16) ?
C7 C2 C3 Fe1 . . . . -122.4(2) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
C8 C3 C4 C5 . . . . 177.4(2) ?
Fe1 C3 C4 C5 . . . . -59.91(15) ?
C2 C3 C4 C9 . . . . -177.6(2) ?
C8 C3 C4 C9 . . . . -0.5(4) ?
Fe1 C3 C4 C9 . . . . 122.2(2) ?
C2 C3 C4 Fe1 . . . . 60.20(16) ?
C8 C3 C4 Fe1 . . . . -122.7(2) ?
C2 C1 C5 C4 . . . . 0.7(3) ?
C6 C1 C5 C4 . . . . -176.9(2) ?
Fe1 C1 C5 C4 . . . . 60.45(15) ?
C2 C1 C5 C10 . . . . 178.3(2) ?
C6 C1 C5 C10 . . . . 0.8(4) ?
Fe1 C1 C5 C10 . . . . -121.9(2) ?
C2 C1 C5 Fe1 . . . . -59.79(16) ?
C6 C1 C5 Fe1 . . . . 122.7(2) ?
C3 C4 C5 C1 . . . . -0.6(2) ?
C9 C4 C5 C1 . . . . 177.4(2) ?
Fe1 C4 C5 C1 . . . . -60.76(16) ?
C3 C4 C5 C10 . . . . -178.2(2) ?
C9 C4 C5 C10 . . . . -0.3(4) ?
Fe1 C4 C5 C10 . . . . 121.6(2) ?
C3 C4 C5 Fe1 . . . . 60.18(16) ?
C9 C4 C5 Fe1 . . . . -121.9(2) ?
C41 O1 B1 C71 . . . . -23.9(3) ?
C41 O1 B1 C51 . . . . 105.3(3) ?
C41 O1 B1 C61 . . . . -144.5(2) ?
B1 O1 C41 C47 . . . 2_556 -35.0(4) ?
B1 O1 C41 C42 . . . . 146.4(2) ?
O1 C41 C42 C43 . . . . 2.6(3) ?
C47 C41 C42 C43 2_556 . . . -176.08(19) ?
O1 C41 C42 C47 . . . . -177.20(18) ?
C47 C41 C42 C47 2_556 . . . 4.1(3) ?
C47 C42 C43 C44 . . . . 0.8(3) ?
C41 C42 C43 C44 . . . . -179.0(2) ?
C42 C43 C44 C45 . . . . 3.1(3) ?
C43 C44 C45 C46 . . . . -2.7(3) ?
C44 C45 C46 C47 . . . . -1.7(3) ?
C45 C46 C47 C42 . . . . 5.6(3) ?
C45 C46 C47 C41 . . . 2_556 -175.7(2) ?
C43 C42 C47 C46 . . . . -5.1(3) ?
C41 C42 C47 C46 . . . . 174.73(19) ?
C43 C42 C47 C41 . . . 2_556 176.11(19) ?
C41 C42 C47 C41 . . . 2_556 -4.1(3) ?
O1 B1 C51 C52 . . . . 163.78(19) ?
C71 B1 C51 C52 . . . . -71.0(3) ?
C61 B1 C51 C52 . . . . 54.0(3) ?
O1 B1 C51 C56 . . . . -6.1(3) ?
C71 B1 C51 C56 . . . . 119.1(2) ?
C61 B1 C51 C56 . . . . -115.9(2) ?
C56 C51 C52 F52 . . . . -178.86(19) ?
B1 C51 C52 F52 . . . . 10.1(3) ?
C56 C51 C52 C53 . . . . 1.9(3) ?
B1 C51 C52 C53 . . . . -169.2(2) ?
F52 C52 C53 F53 . . . . -1.5(3) ?
C51 C52 C53 F53 . . . . 177.8(2) ?
F52 C52 C53 C54 . . . . 178.8(2) ?
C51 C52 C53 C54 . . . . -1.9(4) ?
F53 C53 C54 F54 . . . . 0.2(4) ?
C52 C53 C54 F54 . . . . 179.9(2) ?
F53 C53 C54 C55 . . . . -179.2(2) ?
C52 C53 C54 C55 . . . . 0.6(4) ?
F54 C54 C55 F55 . . . . 0.7(4) ?
C53 C54 C55 F55 . . . . -179.9(2) ?
F54 C54 C55 C56 . . . . -178.7(2) ?
C53 C54 C55 C56 . . . . 0.6(4) ?
C52 C51 C56 F56 . . . . 179.6(2) ?
B1 C51 C56 F56 . . . . -10.1(3) ?
C52 C51 C56 C55 . . . . -0.6(3) ?
B1 C51 C56 C55 . . . . 169.8(2) ?
F55 C55 C56 F56 . . . . -0.2(3) ?
C54 C55 C56 F56 . . . . 179.3(2) ?
F55 C55 C56 C51 . . . . 179.9(2) ?
C54 C55 C56 C51 . . . . -0.6(4) ?
O1 B1 C61 C66 . . . . -52.6(2) ?
C71 B1 C61 C66 . . . . -170.61(19) ?
C51 B1 C61 C66 . . . . 62.3(2) ?
O1 B1 C61 C62 . . . . 133.4(2) ?
C71 B1 C61 C62 . . . . 15.4(3) ?
C51 B1 C61 C62 . . . . -111.7(2) ?
C66 C61 C62 F62 . . . . -179.65(19) ?
B1 C61 C62 F62 . . . . -5.4(3) ?
C66 C61 C62 C63 . . . . 0.1(3) ?
B1 C61 C62 C63 . . . . 174.4(2) ?
F62 C62 C63 F63 . . . . 0.2(3) ?
C61 C62 C63 F63 . . . . -179.6(2) ?
F62 C62 C63 C64 . . . . 179.5(2) ?
C61 C62 C63 C64 . . . . -0.2(4) ?
F63 C63 C64 F64 . . . . -0.4(3) ?
C62 C63 C64 F64 . . . . -179.7(2) ?
F63 C63 C64 C65 . . . . 179.7(2) ?
C62 C63 C64 C65 . . . . 0.3(3) ?
F64 C64 C65 F65 . . . . 0.2(3) ?
C63 C64 C65 F65 . . . . -179.8(2) ?
F64 C64 C65 C66 . . . . 179.8(2) ?
C63 C64 C65 C66 . . . . -0.3(3) ?
F65 C65 C66 F66 . . . . 1.8(3) ?
C64 C65 C66 F66 . . . . -177.8(2) ?
F65 C65 C66 C61 . . . . 179.7(2) ?
C64 C65 C66 C61 . . . . 0.2(4) ?
C62 C61 C66 F66 . . . . 177.79(19) ?
B1 C61 C66 F66 . . . . 3.0(3) ?
C62 C61 C66 C65 . . . . -0.1(3) ?
B1 C61 C66 C65 . . . . -174.9(2) ?
O1 B1 C71 C72 . . . . 122.2(2) ?
C51 B1 C71 C72 . . . . -3.4(3) ?
C61 B1 C71 C72 . . . . -123.5(2) ?
O1 B1 C71 C76 . . . . -54.9(2) ?
C51 B1 C71 C76 . . . . 179.43(19) ?
C61 B1 C71 C76 . . . . 59.3(3) ?
C76 C71 C72 F72 . . . . 177.84(18) ?
B1 C71 C72 F72 . . . . 0.6(3) ?
C76 C71 C72 C73 . . . . 0.7(3) ?
B1 C71 C72 C73 . . . . -176.6(2) ?
F72 C72 C73 F73 . . . . 0.3(3) ?
C71 C72 C73 F73 . . . . 177.6(2) ?
F72 C72 C73 C74 . . . . -178.9(2) ?
C71 C72 C73 C74 . . . . -1.6(4) ?
F73 C73 C74 F74 . . . . 1.5(3) ?
C72 C73 C74 F74 . . . . -179.3(2) ?
F73 C73 C74 C75 . . . . -177.8(2) ?
C72 C73 C74 C75 . . . . 1.4(4) ?
F74 C74 C75 F75 . . . . 0.8(3) ?
C73 C74 C75 F75 . . . . -180.0(2) ?
F74 C74 C75 C76 . . . . -179.7(2) ?
C73 C74 C75 C76 . . . . -0.4(4) ?
F75 C75 C76 F76 . . . . -0.7(3) ?
C74 C75 C76 F76 . . . . 179.8(2) ?
F75 C75 C76 C71 . . . . 179.1(2) ?
C74 C75 C76 C71 . . . . -0.5(4) ?
C72 C71 C76 F76 . . . . -179.89(19) ?
B1 C71 C76 F76 . . . . -2.4(3) ?
C72 C71 C76 C75 . . . . 0.4(3) ?
B1 C71 C76 C75 . . . . 177.9(2) ?

####################################################################### 
# 
# 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_erk8997
_database_code_depnum_ccdc_archive 'CCDC 1822887'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H40 B2 Cl2 F30 Fe O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1643.40
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.6071(3)
_cell_length_b                   13.6253(4)
_cell_length_c                   20.3659(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.362(2)
_cell_angle_gamma                90
_cell_volume                     3441.31(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      68.2073
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale orange'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644

_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            54819
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24

_refine_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.

One badly disordered dichloromethane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;

_reflns_number_total             11948
_reflns_number_gt                9709
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0969
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         11948
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     62
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.3798P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3458 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.090(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.99192(7) 0.82430(7) 0.23842(5) 0.0225(2) Uani d . . . 1.0 . .
O O1 0.4479(3) 0.4329(2) 0.30635(17) 0.0183(8) Uani d . . . 1.0 . .
O O2 0.5057(3) 0.4436(2) 0.19333(18) 0.0203(8) Uani d . . . 1.0 . .
B B1 0.4745(5) 0.3879(5) 0.3759(3) 0.0188(14) Uani d . . . 1.0 . .
B B2 0.4936(5) 0.4066(5) 0.1218(3) 0.0198(14) Uani d . . . 1.0 . .
C C1 1.1046(5) 0.7332(5) 0.2958(4) 0.0414(18) Uani d . . . 1.0 . .
C C2 1.0946(5) 0.8223(5) 0.3319(3) 0.0336(15) Uani d . . . 1.0 . .
C C3 1.1231(5) 0.9008(5) 0.2935(3) 0.0301(14) Uani d . . . 1.0 . .
C C4 1.1527(5) 0.8622(5) 0.2344(3) 0.0339(16) Uani d . . . 1.0 . .
C C5 1.1418(5) 0.7598(5) 0.2362(4) 0.0391(17) Uani d . . . 1.0 . .
C C6 1.0847(7) 0.6320(6) 0.3203(6) 0.081(3) Uani d . . . 1.0 . .
H H6A 1.0683 0.5871 0.2822 0.121 Uiso calc U . R 1.0 . .
H H6B 1.0236 0.6338 0.344 0.121 Uiso calc U . R 1.0 . .
H H6C 1.1492 0.6091 0.3507 0.121 Uiso calc U . R 1.0 . .
C C7 1.0633(6) 0.8305(8) 0.3997(4) 0.066(2) Uani d . . . 1.0 . .
H H7A 1.0285 0.894 0.4036 0.099 Uiso calc U . R 1.0 . .
H H7B 1.1279 0.8252 0.4344 0.099 Uiso calc U . R 1.0 . .
H H7C 1.013 0.7775 0.4053 0.099 Uiso calc U . R 1.0 . .
C C8 1.1275(6) 1.0077(5) 0.3126(4) 0.056(2) Uani d . . . 1.0 . .
H H8A 1.0723 1.0215 0.3396 0.084 Uiso calc U . R 1.0 . .
H H8B 1.1143 1.0481 0.2722 0.084 Uiso calc U . R 1.0 . .
H H8C 1.1989 1.023 0.3385 0.084 Uiso calc U . R 1.0 . .
C C9 1.1917(6) 0.9180(7) 0.1799(4) 0.062(2) Uani d . . . 1.0 . .
H H9A 1.2707 0.9204 0.1891 0.092 Uiso calc U . R 1.0 . .
H H9B 1.1629 0.985 0.178 0.092 Uiso calc U . R 1.0 . .
H H9C 1.1671 0.8852 0.1371 0.092 Uiso calc U . R 1.0 . .
C C10 1.1704(6) 0.6876(7) 0.1856(5) 0.079(3) Uani d . . . 1.0 . .
H H10A 1.1407 0.7106 0.1404 0.118 Uiso calc U . R 1.0 . .
H H10B 1.14 0.6231 0.1927 0.118 Uiso calc U . R 1.0 . .
H H10C 1.249 0.6823 0.1908 0.118 Uiso calc U . R 1.0 . .
C C11 0.8359(5) 0.8692(4) 0.2469(3) 0.0273(14) Uani d . . . 1.0 . .
C C12 0.8694(5) 0.9189(4) 0.1926(3) 0.0266(13) Uani d . . . 1.0 . .
C C13 0.8918(5) 0.8481(4) 0.1462(3) 0.0282(14) Uani d . . . 1.0 . .
C C14 0.8722(5) 0.7521(4) 0.1710(3) 0.0291(14) Uani d . . . 1.0 . .
C C15 0.8380(5) 0.7658(4) 0.2332(3) 0.0314(15) Uani d . . . 1.0 . .
C C16 0.8011(5) 0.9162(5) 0.3062(3) 0.0378(16) Uani d . . . 1.0 . .
H H16A 0.8349 0.9809 0.3141 0.057 Uiso calc U . R 1.0 . .
H H16B 0.8231 0.8748 0.3457 0.057 Uiso calc U . R 1.0 . .
H H16C 0.7225 0.9236 0.2976 0.057 Uiso calc U . R 1.0 . .
C C17 0.8761(6) 1.0279(5) 0.1857(3) 0.0409(17) Uani d . . . 1.0 . .
H H17A 0.9265 1.044 0.1558 0.061 Uiso calc U . R 1.0 . .
H H17B 0.9017 1.0572 0.2297 0.061 Uiso calc U . R 1.0 . .
H H17C 0.8046 1.0541 0.1671 0.061 Uiso calc U . R 1.0 . .
C C18 0.9244(6) 0.8679(5) 0.0800(3) 0.0394(16) Uani d . . . 1.0 . .
H H18A 0.8597 0.8746 0.0456 0.059 Uiso calc U . R 1.0 . .
H H18B 0.9682 0.8132 0.0686 0.059 Uiso calc U . R 1.0 . .
H H18C 0.9664 0.9287 0.0828 0.059 Uiso calc U . R 1.0 . .
C C19 0.8826(5) 0.6564(5) 0.1369(4) 0.0401(17) Uani d . . . 1.0 . .
H H19A 0.8972 0.6041 0.1703 0.06 Uiso calc U . R 1.0 . .
H H19B 0.9421 0.6603 0.1119 0.06 Uiso calc U . R 1.0 . .
H H19C 0.8153 0.6421 0.106 0.06 Uiso calc U . R 1.0 . .
C C20 0.8035(5) 0.6872(5) 0.2769(3) 0.0377(16) Uani d . . . 1.0 . .
H H20A 0.7248 0.6804 0.267 0.057 Uiso calc U . R 1.0 . .
H H20B 0.8263 0.7053 0.3239 0.057 Uiso calc U . R 1.0 . .
H H20C 0.8369 0.6246 0.2683 0.057 Uiso calc U . R 1.0 . .
C C41 0.4586(4) 0.5221(4) 0.2847(3) 0.0164(11) Uani d . . . 1.0 . .
C C42 0.4310(4) 0.6106(4) 0.3161(3) 0.0201(12) Uani d . . . 1.0 . .
C C43 0.3857(4) 0.6086(4) 0.3743(3) 0.0246(13) Uani d . . . 1.0 . .
H H43 0.3773 0.5473 0.3949 0.03 Uiso calc U . R 1.0 . .
C C44 0.3531(5) 0.6932(4) 0.4026(3) 0.0253(13) Uani d . . . 1.0 . .
H H44 0.3227 0.6898 0.442 0.03 Uiso calc U . R 1.0 . .
C C45 0.3651(5) 0.7823(4) 0.3730(3) 0.0264(13) Uani d . . . 1.0 . .
H H45 0.3426 0.8407 0.3919 0.032 Uiso calc U . R 1.0 . .
C C46 0.4097(4) 0.7874(4) 0.3161(3) 0.0241(13) Uani d . . . 1.0 . .
H H46 0.4161 0.8495 0.2959 0.029 Uiso calc U . R 1.0 . .
C C47 0.4457(4) 0.7036(4) 0.2873(3) 0.0196(12) Uani d . . . 1.0 . .
C C48 0.4965(4) 0.7090(4) 0.2284(3) 0.0181(11) Uani d . . . 1.0 . .
C C49 0.5281(5) 0.7995(4) 0.2048(3) 0.0250(13) Uani d . . . 1.0 . .
H H49 0.5144 0.8581 0.2271 0.03 Uiso calc U . R 1.0 . .
C C50 0.5785(5) 0.8050(4) 0.1500(3) 0.0264(13) Uani d . . . 1.0 . .
H H50 0.5989 0.8671 0.1349 0.032 Uiso calc U . R 1.0 . .
C C51 0.5997(4) 0.7200(4) 0.1167(3) 0.0228(13) Uani d . . . 1.0 . .
H H51 0.6339 0.7235 0.0789 0.027 Uiso calc U . R 1.0 . .
C C52 0.5700(4) 0.6302(4) 0.1396(3) 0.0202(12) Uani d . . . 1.0 . .
H H52 0.5854 0.5722 0.1172 0.024 Uiso calc U . R 1.0 . .
C C53 0.5183(4) 0.6220(4) 0.1943(3) 0.0181(11) Uani d . . . 1.0 . .
C C54 0.4940(4) 0.5280(4) 0.2205(3) 0.0175(11) Uani d . . . 1.0 . .
C C61 0.5090(5) 0.2733(4) 0.3649(3) 0.0199(12) Uani d . . . 1.0 . .
C C62 0.5957(5) 0.2243(4) 0.4016(3) 0.0217(13) Uani d . . . 1.0 . .
F F62 0.6706(3) 0.2732(2) 0.44735(16) 0.0294(8) Uani d . . . 1.0 . .
C C63 0.6152(5) 0.1246(4) 0.3970(3) 0.0300(15) Uani d . . . 1.0 . .
F F63 0.7008(3) 0.0830(2) 0.43600(19) 0.0400(9) Uani d . . . 1.0 . .
C C64 0.5446(5) 0.0696(4) 0.3540(3) 0.0279(15) Uani d . . . 1.0 . .
F F64 0.5607(3) -0.0282(2) 0.3497(2) 0.0412(10) Uani d . . . 1.0 . .
C C65 0.4570(5) 0.1135(4) 0.3158(3) 0.0269(14) Uani d . . . 1.0 . .
F F65 0.3852(3) 0.0576(2) 0.27460(17) 0.0342(9) Uani d . . . 1.0 . .
C C66 0.4416(5) 0.2131(4) 0.3213(3) 0.0227(13) Uani d . . . 1.0 . .
F F66 0.3507(3) 0.2506(2) 0.28393(17) 0.0288(8) Uani d . . . 1.0 . .
C C71 0.3653(5) 0.3758(4) 0.4098(3) 0.0221(13) Uani d . . . 1.0 . .
C C72 0.3743(5) 0.3349(4) 0.4726(3) 0.0257(13) Uani d . . . 1.0 . .
F F72 0.4730(3) 0.3063(2) 0.50506(15) 0.0314(8) Uani d . . . 1.0 . .
C C73 0.2899(5) 0.3217(5) 0.5063(3) 0.0347(15) Uani d . . . 1.0 . .
F F73 0.3055(3) 0.2836(3) 0.56804(18) 0.0465(10) Uani d . . . 1.0 . .
C C74 0.1888(6) 0.3496(5) 0.4755(3) 0.0380(17) Uani d . . . 1.0 . .
F F74 0.1039(3) 0.3390(3) 0.5071(2) 0.0591(12) Uani d . . . 1.0 . .
C C75 0.1731(5) 0.3866(5) 0.4116(4) 0.0363(16) Uani d . . . 1.0 . .
F F75 0.0731(3) 0.4126(3) 0.3806(2) 0.0499(10) Uani d . . . 1.0 . .
C C76 0.2610(5) 0.3976(4) 0.3799(3) 0.0273(14) Uani d . . . 1.0 . .
F F76 0.2385(3) 0.4345(2) 0.31724(16) 0.0311(8) Uani d . . . 1.0 . .
C C81 0.5731(5) 0.4538(4) 0.4177(3) 0.0204(12) Uani d . . . 1.0 . .
C C82 0.5755(5) 0.5052(4) 0.4763(3) 0.0242(13) Uani d . . . 1.0 . .
F F82 0.4890(3) 0.5063(2) 0.50744(16) 0.0301(8) Uani d . . . 1.0 . .
C C83 0.6630(5) 0.5577(4) 0.5081(3) 0.0303(15) Uani d . . . 1.0 . .
F F83 0.6597(3) 0.6064(3) 0.56476(18) 0.0430(10) Uani d . . . 1.0 . .
C C84 0.7541(5) 0.5622(5) 0.4800(3) 0.0342(15) Uani d . . . 1.0 . .
F F84 0.8396(3) 0.6150(3) 0.5097(2) 0.0563(11) Uani d . . . 1.0 . .
C C85 0.7573(5) 0.5140(4) 0.4208(3) 0.0312(15) Uani d . . . 1.0 . .
F F85 0.8457(3) 0.5175(3) 0.39409(19) 0.0416(9) Uani d . . . 1.0 . .
C C86 0.6665(5) 0.4621(4) 0.3915(3) 0.0224(13) Uani d . . . 1.0 . .
F F86 0.6754(3) 0.4150(2) 0.33419(15) 0.0279(7) Uani d . . . 1.0 . .
C C91 0.4572(4) 0.2907(4) 0.1239(3) 0.0198(12) Uani d . . . 1.0 . .
C C92 0.5221(5) 0.2269(4) 0.1671(3) 0.0242(14) Uani d . . . 1.0 . .
F F92 0.6086(3) 0.2625(2) 0.20959(16) 0.0303(8) Uani d . . . 1.0 . .
C C93 0.5100(5) 0.1259(4) 0.1673(3) 0.0269(14) Uani d . . . 1.0 . .
F F93 0.5791(3) 0.0677(2) 0.20729(18) 0.0350(9) Uani d . . . 1.0 . .
C C94 0.4247(5) 0.0840(4) 0.1239(3) 0.0283(15) Uani d . . . 1.0 . .
F F94 0.4115(3) -0.0136(2) 0.12299(19) 0.0374(9) Uani d . . . 1.0 . .
C C95 0.3584(5) 0.1430(4) 0.0810(3) 0.0252(14) Uani d . . . 1.0 . .
F F95 0.2768(3) 0.1026(2) 0.03604(19) 0.0382(9) Uani d . . . 1.0 . .
C C96 0.3756(5) 0.2432(4) 0.0812(3) 0.0241(13) Uani d . . . 1.0 . .
F F96 0.3073(3) 0.2943(2) 0.03385(16) 0.0273(8) Uani d . . . 1.0 . .
C C101 0.6095(5) 0.4006(4) 0.0953(3) 0.0211(12) Uani d . . . 1.0 . .
C C102 0.6119(5) 0.3623(4) 0.0327(3) 0.0232(13) Uani d . . . 1.0 . .
F F102 0.5174(3) 0.3387(2) -0.00703(15) 0.0275(7) Uani d . . . 1.0 . .
C C103 0.7041(6) 0.3473(4) 0.0074(3) 0.0311(16) Uani d . . . 1.0 . .
F F103 0.7000(3) 0.3089(3) -0.05405(18) 0.0439(10) Uani d . . . 1.0 . .
C C104 0.8030(5) 0.3688(4) 0.0463(4) 0.0369(17) Uani d . . . 1.0 . .
F F104 0.8935(3) 0.3550(3) 0.0217(3) 0.0577(13) Uani d . . . 1.0 . .
C C105 0.8057(5) 0.4043(4) 0.1093(4) 0.0354(16) Uani d . . . 1.0 . .
F F105 0.9013(3) 0.4251(3) 0.1477(2) 0.0517(11) Uani d . . . 1.0 . .
C C106 0.7103(5) 0.4195(4) 0.1329(3) 0.0258(13) Uani d . . . 1.0 . .
F F106 0.7220(3) 0.4565(2) 0.19534(17) 0.0339(8) Uani d . . . 1.0 . .
C C111 0.3970(4) 0.4742(4) 0.0774(3) 0.0180(12) Uani d . . . 1.0 . .
C C112 0.2972(5) 0.4761(4) 0.0963(3) 0.0214(13) Uani d . . . 1.0 . .
F F112 0.2806(3) 0.4241(2) 0.15003(16) 0.0279(8) Uani d . . . 1.0 . .
C C113 0.2086(4) 0.5258(4) 0.0623(3) 0.0243(13) Uani d . . . 1.0 . .
F F113 0.1119(3) 0.5200(2) 0.08122(18) 0.0347(8) Uani d . . . 1.0 . .
C C114 0.2191(5) 0.5808(4) 0.0071(3) 0.0267(14) Uani d . . . 1.0 . .
F F114 0.1351(3) 0.6313(3) -0.02638(19) 0.0381(9) Uani d . . . 1.0 . .
C C115 0.3175(5) 0.5830(4) -0.0130(3) 0.0238(13) Uani d . . . 1.0 . .
F F115 0.3306(3) 0.6374(2) -0.06648(17) 0.0333(8) Uani d . . . 1.0 . .
C C116 0.4034(4) 0.5306(4) 0.0220(3) 0.0191(12) Uani d . . . 1.0 . .
F F116 0.4975(3) 0.5389(2) -0.00115(15) 0.0235(7) Uani d . . . 1.0 . .
C C121 0.121(3) 0.285(2) 0.1957(14) 0.062(9) Uani d U P D 0.57(5) A 1
H H10D 0.1945 0.2783 0.2223 0.074 Uiso calc U P R 0.57(5) A 1
H H10E 0.1115 0.3537 0.18 0.074 Uiso calc U P R 0.57(5) A 1
Cl Cl1 0.0247(17) 0.2575(7) 0.2466(7) 0.065(3) Uani d U P D 0.57(5) A 1
Cl Cl2 0.1063(4) 0.2049(5) 0.1257(3) 0.044(3) Uani d U P D 0.57(5) A 1
C C122 0.113(2) 0.2958(18) 0.1877(12) 0.020(5) Uani d U P D 0.43(5) A 2
H H11A 0.0756 0.3565 0.1695 0.024 Uiso calc U P R 0.43(5) A 2
H H11B 0.1897 0.3121 0.2038 0.024 Uiso calc U P R 0.43(5) A 2
Cl Cl1A 0.055(3) 0.2537(14) 0.2554(11) 0.083(5) Uani d U P D 0.43(5) A 2
Cl Cl2A 0.1035(15) 0.2077(14) 0.1240(9) 0.147(12) Uani d U P D 0.43(5) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 . 2.080(7) ?
Fe1 C15 . 2.083(6) ?
Fe1 C13 . 2.091(6) ?
Fe1 C5 . 2.091(6) ?
Fe1 C14 . 2.094(6) ?
Fe1 C11 . 2.096(6) ?
Fe1 C12 . 2.098(6) ?
Fe1 C3 . 2.101(6) ?
Fe1 C2 . 2.101(6) ?
Fe1 C4 . 2.108(6) ?
O1 C41 . 1.308(6) ?
O1 B1 . 1.525(7) ?
O2 C54 . 1.295(6) ?
O2 B2 . 1.523(7) ?
B1 C81 . 1.642(9) ?
B1 C61 . 1.647(8) ?
B1 C71 . 1.654(8) ?
B2 C91 . 1.648(8) ?
B2 C101 . 1.649(8) ?
B2 C111 . 1.660(8) ?
C1 C5 . 1.423(10) ?
C1 C2 . 1.437(10) ?
C1 C6 . 1.502(10) ?
C2 C3 . 1.409(9) ?
C2 C7 . 1.508(9) ?
C3 C4 . 1.423(9) ?
C3 C8 . 1.506(9) ?
C4 C5 . 1.403(9) ?
C4 C9 . 1.500(10) ?
C5 C10 . 1.516(10) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.424(8) ?
C11 C15 . 1.438(8) ?
C11 C16 . 1.501(8) ?
C12 C13 . 1.414(8) ?
C12 C17 . 1.496(8) ?
C13 C14 . 1.440(9) ?
C13 C18 . 1.502(8) ?
C14 C15 . 1.421(9) ?
C14 C19 . 1.494(9) ?
C15 C20 . 1.507(8) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C41 C42 . 1.437(7) ?
C41 C54 . 1.458(7) ?
C42 C43 . 1.406(8) ?
C42 C47 . 1.423(8) ?
C43 C44 . 1.383(8) ?
C43 H43 . 0.95 ?
C44 C45 . 1.376(8) ?
C44 H44 . 0.95 ?
C45 C46 . 1.378(8) ?
C45 H45 . 0.95 ?
C46 C47 . 1.396(7) ?
C46 H46 . 0.95 ?
C47 C48 . 1.461(7) ?
C48 C49 . 1.405(7) ?
C48 C53 . 1.426(7) ?
C49 C50 . 1.383(8) ?
C49 H49 . 0.95 ?
C50 C51 . 1.391(8) ?
C50 H50 . 0.95 ?
C51 C52 . 1.384(8) ?
C51 H51 . 0.95 ?
C52 C53 . 1.393(7) ?
C52 H52 . 0.95 ?
C53 C54 . 1.442(7) ?
C61 C62 . 1.381(8) ?
C61 C66 . 1.383(8) ?
C62 F62 . 1.374(7) ?
C62 C63 . 1.387(8) ?
C63 F63 . 1.345(7) ?
C63 C64 . 1.357(9) ?
C64 F64 . 1.353(6) ?
C64 C65 . 1.369(9) ?
C65 F65 . 1.353(7) ?
C65 C66 . 1.378(8) ?
C66 F66 . 1.356(7) ?
C71 C76 . 1.379(8) ?
C71 C72 . 1.381(8) ?
C72 F72 . 1.357(7) ?
C72 C73 . 1.377(8) ?
C73 F73 . 1.342(7) ?
C73 C74 . 1.369(10) ?
C74 F74 . 1.353(7) ?
C74 C75 . 1.376(10) ?
C75 F75 . 1.352(7) ?
C75 C76 . 1.387(8) ?
C76 F76 . 1.353(7) ?
C81 C82 . 1.380(8) ?
C81 C86 . 1.382(8) ?
C82 F82 . 1.356(6) ?
C82 C83 . 1.375(8) ?
C83 F83 . 1.338(7) ?
C83 C84 . 1.374(9) ?
C84 F84 . 1.346(7) ?
C84 C85 . 1.379(9) ?
C85 F85 . 1.326(7) ?
C85 C86 . 1.386(8) ?
C86 F86 . 1.355(6) ?
C91 C96 . 1.383(8) ?
C91 C92 . 1.392(8) ?
C92 F92 . 1.354(7) ?
C92 C93 . 1.385(8) ?
C93 F93 . 1.341(7) ?
C93 C94 . 1.386(9) ?
C94 F94 . 1.340(6) ?
C94 C95 . 1.358(9) ?
C95 F95 . 1.364(7) ?
C95 C96 . 1.383(8) ?
C96 F96 . 1.363(7) ?
C101 C102 . 1.383(8) ?
C101 C106 . 1.385(8) ?
C102 F102 . 1.353(7) ?
C102 C103 . 1.368(8) ?
C103 F103 . 1.349(7) ?
C103 C104 . 1.383(10) ?
C104 F104 . 1.340(7) ?
C104 C105 . 1.365(10) ?
C105 F105 . 1.343(7) ?
C105 C106 . 1.388(8) ?
C106 F106 . 1.351(7) ?
C111 C116 . 1.379(7) ?
C111 C112 . 1.382(8) ?
C112 F112 . 1.350(6) ?
C112 C113 . 1.381(8) ?
C113 F113 . 1.347(6) ?
C113 C114 . 1.376(8) ?
C114 F114 . 1.342(7) ?
C114 C115 . 1.375(8) ?
C115 F115 . 1.352(6) ?
C115 C116 . 1.383(8) ?
C116 F116 . 1.358(6) ?
C121 Cl1 . 1.772(17) ?
C121 Cl2 . 1.778(17) ?
C121 H10D . 0.99 ?
C121 H10E . 0.99 ?
C122 Cl2A . 1.756(16) ?
C122 Cl1A . 1.766(17) ?
C122 H11A . 0.99 ?
C122 H11B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Fe1 C15 . . 109.6(3) ?
C1 Fe1 C13 . . 146.9(3) ?
C15 Fe1 C13 . . 66.8(2) ?
C1 Fe1 C5 . . 39.9(3) ?
C15 Fe1 C5 . . 132.5(3) ?
C13 Fe1 C5 . . 116.6(3) ?
C1 Fe1 C14 . . 115.2(3) ?
C15 Fe1 C14 . . 39.8(2) ?
C13 Fe1 C14 . . 40.2(2) ?
C5 Fe1 C14 . . 109.6(2) ?
C1 Fe1 C11 . . 133.2(3) ?
C15 Fe1 C11 . . 40.3(2) ?
C13 Fe1 C11 . . 66.7(2) ?
C5 Fe1 C11 . . 171.5(3) ?
C14 Fe1 C11 . . 67.4(2) ?
C1 Fe1 C12 . . 172.1(3) ?
C15 Fe1 C12 . . 66.9(2) ?
C13 Fe1 C12 . . 39.5(2) ?
C5 Fe1 C12 . . 147.6(3) ?
C14 Fe1 C12 . . 67.1(2) ?
C11 Fe1 C12 . . 39.7(2) ?
C1 Fe1 C3 . . 66.7(2) ?
C15 Fe1 C3 . . 148.7(3) ?
C13 Fe1 C3 . . 133.9(2) ?
C5 Fe1 C3 . . 65.9(2) ?
C14 Fe1 C3 . . 171.4(2) ?
C11 Fe1 C3 . . 118.1(2) ?
C12 Fe1 C3 . . 112.2(2) ?
C1 Fe1 C2 . . 40.2(3) ?
C15 Fe1 C2 . . 117.3(2) ?
C13 Fe1 C2 . . 171.8(3) ?
C5 Fe1 C2 . . 66.6(3) ?
C14 Fe1 C2 . . 147.3(3) ?
C11 Fe1 C2 . . 111.3(2) ?
C12 Fe1 C2 . . 134.1(2) ?
C3 Fe1 C2 . . 39.2(3) ?
C1 Fe1 C4 . . 66.6(3) ?
C15 Fe1 C4 . . 170.2(3) ?
C13 Fe1 C4 . . 110.9(2) ?
C5 Fe1 C4 . . 39.0(3) ?
C14 Fe1 C4 . . 132.4(3) ?
C11 Fe1 C4 . . 148.7(3) ?
C12 Fe1 C4 . . 117.9(2) ?
C3 Fe1 C4 . . 39.5(2) ?
C2 Fe1 C4 . . 66.3(2) ?
C41 O1 B1 . . 131.9(4) ?
C54 O2 B2 . . 134.6(4) ?
O1 B1 C81 . . 106.4(4) ?
O1 B1 C61 . . 105.9(4) ?
C81 B1 C61 . . 113.2(5) ?
O1 B1 C71 . . 111.5(5) ?
C81 B1 C71 . . 116.6(5) ?
C61 B1 C71 . . 102.8(4) ?
O2 B2 C91 . . 105.8(4) ?
O2 B2 C101 . . 112.8(5) ?
C91 B2 C101 . . 103.2(4) ?
O2 B2 C111 . . 106.0(4) ?
C91 B2 C111 . . 111.5(5) ?
C101 B2 C111 . . 117.1(5) ?
C5 C1 C2 . . 107.1(5) ?
C5 C1 C6 . . 128.1(8) ?
C2 C1 C6 . . 124.8(8) ?
C5 C1 Fe1 . . 70.5(4) ?
C2 C1 Fe1 . . 70.7(4) ?
C6 C1 Fe1 . . 126.6(5) ?
C3 C2 C1 . . 107.6(5) ?
C3 C2 C7 . . 125.9(7) ?
C1 C2 C7 . . 126.4(7) ?
C3 C2 Fe1 . . 70.4(4) ?
C1 C2 Fe1 . . 69.1(4) ?
C7 C2 Fe1 . . 127.5(4) ?
C2 C3 C4 . . 108.7(6) ?
C2 C3 C8 . . 126.3(6) ?
C4 C3 C8 . . 125.0(6) ?
C2 C3 Fe1 . . 70.4(4) ?
C4 C3 Fe1 . . 70.5(4) ?
C8 C3 Fe1 . . 127.4(5) ?
C5 C4 C3 . . 107.7(6) ?
C5 C4 C9 . . 124.8(7) ?
C3 C4 C9 . . 127.5(7) ?
C5 C4 Fe1 . . 69.8(4) ?
C3 C4 Fe1 . . 70.0(3) ?
C9 C4 Fe1 . . 126.8(5) ?
C4 C5 C1 . . 109.0(6) ?
C4 C5 C10 . . 126.2(8) ?
C1 C5 C10 . . 124.7(8) ?
C4 C5 Fe1 . . 71.1(4) ?
C1 C5 Fe1 . . 69.6(4) ?
C10 C5 Fe1 . . 127.9(5) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C15 . . 107.3(5) ?
C12 C11 C16 . . 126.4(6) ?
C15 C11 C16 . . 126.3(6) ?
C12 C11 Fe1 . . 70.2(3) ?
C15 C11 Fe1 . . 69.4(3) ?
C16 C11 Fe1 . . 127.3(4) ?
C13 C12 C11 . . 108.4(5) ?
C13 C12 C17 . . 126.5(6) ?
C11 C12 C17 . . 125.1(5) ?
C13 C12 Fe1 . . 70.0(3) ?
C11 C12 Fe1 . . 70.1(3) ?
C17 C12 Fe1 . . 127.1(5) ?
C12 C13 C14 . . 108.6(5) ?
C12 C13 C18 . . 126.6(6) ?
C14 C13 C18 . . 124.8(5) ?
C12 C13 Fe1 . . 70.5(4) ?
C14 C13 Fe1 . . 70.0(4) ?
C18 C13 Fe1 . . 128.0(4) ?
C15 C14 C13 . . 107.0(5) ?
C15 C14 C19 . . 126.6(6) ?
C13 C14 C19 . . 126.4(6) ?
C15 C14 Fe1 . . 69.7(4) ?
C13 C14 Fe1 . . 69.8(3) ?
C19 C14 Fe1 . . 127.0(4) ?
C14 C15 C11 . . 108.8(5) ?
C14 C15 C20 . . 126.8(6) ?
C11 C15 C20 . . 124.4(6) ?
C14 C15 Fe1 . . 70.5(3) ?
C11 C15 Fe1 . . 70.4(3) ?
C20 C15 Fe1 . . 127.4(5) ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C15 C20 H20A . . 109.5 ?
C15 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C15 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C41 C42 . . 125.5(4) ?
O1 C41 C54 . . 114.9(4) ?
C42 C41 C54 . . 119.4(5) ?
C43 C42 C47 . . 117.9(5) ?
C43 C42 C41 . . 121.8(5) ?
C47 C42 C41 . . 120.3(5) ?
C44 C43 C42 . . 122.1(5) ?
C44 C43 H43 . . 118.9 ?
C42 C43 H43 . . 118.9 ?
C45 C44 C43 . . 119.2(5) ?
C45 C44 H44 . . 120.4 ?
C43 C44 H44 . . 120.4 ?
C44 C45 C46 . . 120.5(5) ?
C44 C45 H45 . . 119.7 ?
C46 C45 H45 . . 119.7 ?
C45 C46 C47 . . 121.6(5) ?
C45 C46 H46 . . 119.2 ?
C47 C46 H46 . . 119.2 ?
C46 C47 C42 . . 118.6(5) ?
C46 C47 C48 . . 121.8(5) ?
C42 C47 C48 . . 119.6(5) ?
C49 C48 C53 . . 118.2(5) ?
C49 C48 C47 . . 121.2(5) ?
C53 C48 C47 . . 120.6(5) ?
C50 C49 C48 . . 121.5(5) ?
C50 C49 H49 . . 119.2 ?
C48 C49 H49 . . 119.2 ?
C49 C50 C51 . . 120.2(5) ?
C49 C50 H50 . . 119.9 ?
C51 C50 H50 . . 119.9 ?
C52 C51 C50 . . 119.1(5) ?
C52 C51 H51 . . 120.5 ?
C50 C51 H51 . . 120.5 ?
C51 C52 C53 . . 122.2(5) ?
C51 C52 H52 . . 118.9 ?
C53 C52 H52 . . 118.9 ?
C52 C53 C48 . . 118.8(5) ?
C52 C53 C54 . . 121.9(5) ?
C48 C53 C54 . . 119.1(5) ?
O2 C54 C53 . . 125.7(5) ?
O2 C54 C41 . . 114.2(4) ?
C53 C54 C41 . . 120.0(4) ?
C62 C61 C66 . . 113.3(5) ?
C62 C61 B1 . . 126.0(5) ?
C66 C61 B1 . . 120.2(5) ?
F62 C62 C61 . . 120.9(5) ?
F62 C62 C63 . . 114.4(5) ?
C61 C62 C63 . . 124.7(6) ?
F63 C63 C64 . . 120.8(5) ?
F63 C63 C62 . . 120.4(6) ?
C64 C63 C62 . . 118.8(6) ?
F64 C64 C63 . . 119.8(6) ?
F64 C64 C65 . . 120.6(6) ?
C63 C64 C65 . . 119.6(5) ?
F65 C65 C64 . . 119.2(5) ?
F65 C65 C66 . . 121.1(6) ?
C64 C65 C66 . . 119.7(6) ?
F66 C66 C65 . . 116.3(5) ?
F66 C66 C61 . . 119.7(5) ?
C65 C66 C61 . . 123.9(6) ?
C76 C71 C72 . . 114.1(5) ?
C76 C71 B1 . . 126.4(5) ?
C72 C71 B1 . . 119.4(5) ?
F72 C72 C73 . . 116.3(5) ?
F72 C72 C71 . . 118.8(5) ?
C73 C72 C71 . . 124.9(6) ?
F73 C73 C74 . . 120.3(5) ?
F73 C73 C72 . . 121.4(6) ?
C74 C73 C72 . . 118.3(6) ?
F74 C74 C73 . . 120.2(6) ?
F74 C74 C75 . . 119.8(7) ?
C73 C74 C75 . . 120.0(6) ?
F75 C75 C74 . . 120.1(6) ?
F75 C75 C76 . . 120.7(6) ?
C74 C75 C76 . . 119.2(6) ?
F76 C76 C71 . . 121.2(5) ?
F76 C76 C75 . . 115.5(6) ?
C71 C76 C75 . . 123.3(6) ?
C82 C81 C86 . . 113.9(5) ?
C82 C81 B1 . . 128.5(5) ?
C86 C81 B1 . . 117.6(5) ?
F82 C82 C83 . . 114.8(5) ?
F82 C82 C81 . . 121.0(5) ?
C83 C82 C81 . . 124.2(6) ?
F83 C83 C84 . . 119.7(6) ?
F83 C83 C82 . . 121.1(6) ?
C84 C83 C82 . . 119.1(5) ?
F84 C84 C83 . . 119.9(6) ?
F84 C84 C85 . . 120.0(6) ?
C83 C84 C85 . . 120.1(6) ?
F85 C85 C84 . . 120.0(6) ?
F85 C85 C86 . . 122.1(5) ?
C84 C85 C86 . . 117.9(5) ?
F86 C86 C81 . . 120.1(5) ?
F86 C86 C85 . . 115.0(5) ?
C81 C86 C85 . . 124.8(5) ?
C96 C91 C92 . . 113.1(5) ?
C96 C91 B2 . . 127.7(5) ?
C92 C91 B2 . . 118.7(5) ?
F92 C92 C93 . . 115.5(5) ?
F92 C92 C91 . . 119.7(5) ?
C93 C92 C91 . . 124.7(6) ?
F93 C93 C92 . . 122.0(6) ?
F93 C93 C94 . . 119.2(5) ?
C92 C93 C94 . . 118.7(6) ?
F94 C94 C95 . . 121.2(6) ?
F94 C94 C93 . . 119.9(6) ?
C95 C94 C93 . . 118.9(5) ?
C94 C95 F95 . . 119.7(5) ?
C94 C95 C96 . . 120.3(6) ?
F95 C95 C96 . . 119.9(6) ?
F96 C96 C95 . . 115.1(6) ?
F96 C96 C91 . . 120.7(5) ?
C95 C96 C91 . . 124.2(6) ?
C102 C101 C106 . . 114.2(5) ?
C102 C101 B2 . . 119.2(5) ?
C106 C101 B2 . . 126.1(5) ?
F102 C102 C103 . . 117.1(5) ?
F102 C102 C101 . . 118.6(5) ?
C103 C102 C101 . . 124.3(6) ?
F103 C103 C102 . . 120.9(6) ?
F103 C103 C104 . . 119.6(5) ?
C102 C103 C104 . . 119.4(6) ?
F104 C104 C105 . . 121.5(7) ?
F104 C104 C103 . . 119.7(6) ?
C105 C104 C103 . . 118.8(6) ?
F105 C105 C104 . . 119.3(6) ?
F105 C105 C106 . . 120.6(6) ?
C104 C105 C106 . . 120.1(6) ?
F106 C106 C101 . . 121.6(5) ?
F106 C106 C105 . . 115.3(5) ?
C101 C106 C105 . . 123.1(6) ?
C116 C111 C112 . . 114.1(5) ?
C116 C111 B2 . . 127.6(5) ?
C112 C111 B2 . . 118.3(5) ?
F112 C112 C113 . . 115.8(5) ?
F112 C112 C111 . . 119.8(5) ?
C113 C112 C111 . . 124.3(5) ?
F113 C113 C114 . . 119.4(5) ?
F113 C113 C112 . . 121.3(5) ?
C114 C113 C112 . . 119.3(5) ?
F114 C114 C115 . . 120.6(5) ?
F114 C114 C113 . . 120.8(5) ?
C115 C114 C113 . . 118.6(5) ?
F115 C115 C114 . . 120.0(5) ?
F115 C115 C116 . . 120.0(5) ?
C114 C115 C116 . . 120.0(5) ?
F116 C116 C111 . . 120.9(5) ?
F116 C116 C115 . . 115.5(5) ?
C111 C116 C115 . . 123.6(5) ?
Cl1 C121 Cl2 . . 110.9(13) ?
Cl1 C121 H10D . . 109.5 ?
Cl2 C121 H10D . . 109.5 ?
Cl1 C121 H10E . . 109.5 ?
Cl2 C121 H10E . . 109.5 ?
H10D C121 H10E . . 108.1 ?
Cl2A C122 Cl1A . . 111.8(13) ?
Cl2A C122 H11A . . 109.2 ?
Cl1A C122 H11A . . 109.2 ?
Cl2A C122 H11B . . 109.2 ?
Cl1A C122 H11B . . 109.2 ?
H11A C122 H11B . . 107.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C41 O1 B1 C81 . . . . -27.1(7) ?
C41 O1 B1 C61 . . . . -147.8(5) ?
C41 O1 B1 C71 . . . . 101.0(6) ?
C54 O2 B2 C91 . . . . -150.2(5) ?
C54 O2 B2 C101 . . . . 97.6(7) ?
C54 O2 B2 C111 . . . . -31.7(8) ?
C5 C1 C2 C3 . . . . 1.3(7) ?
C6 C1 C2 C3 . . . . 178.1(7) ?
Fe1 C1 C2 C3 . . . . -60.1(4) ?
C5 C1 C2 C7 . . . . -176.6(6) ?
C6 C1 C2 C7 . . . . 0.2(11) ?
Fe1 C1 C2 C7 . . . . 121.9(7) ?
C5 C1 C2 Fe1 . . . . 61.4(5) ?
C6 C1 C2 Fe1 . . . . -121.8(7) ?
C1 C2 C3 C4 . . . . -1.1(7) ?
C7 C2 C3 C4 . . . . 176.9(6) ?
Fe1 C2 C3 C4 . . . . -60.4(4) ?
C1 C2 C3 C8 . . . . -178.1(7) ?
C7 C2 C3 C8 . . . . -0.2(11) ?
Fe1 C2 C3 C8 . . . . 122.5(7) ?
C1 C2 C3 Fe1 . . . . 59.3(4) ?
C7 C2 C3 Fe1 . . . . -122.7(6) ?
C2 C3 C4 C5 . . . . 0.4(8) ?
C8 C3 C4 C5 . . . . 177.5(6) ?
Fe1 C3 C4 C5 . . . . -59.9(5) ?
C2 C3 C4 C9 . . . . -178.1(6) ?
C8 C3 C4 C9 . . . . -1.0(11) ?
Fe1 C3 C4 C9 . . . . 121.5(7) ?
C2 C3 C4 Fe1 . . . . 60.3(4) ?
C8 C3 C4 Fe1 . . . . -122.6(7) ?
C3 C4 C5 C1 . . . . 0.5(8) ?
C9 C4 C5 C1 . . . . 179.0(6) ?
Fe1 C4 C5 C1 . . . . -59.6(5) ?
C3 C4 C5 C10 . . . . -176.4(6) ?
C9 C4 C5 C10 . . . . 2.2(12) ?
Fe1 C4 C5 C10 . . . . 123.6(7) ?
C3 C4 C5 Fe1 . . . . 60.0(5) ?
C9 C4 C5 Fe1 . . . . -121.4(7) ?
C2 C1 C5 C4 . . . . -1.1(8) ?
C6 C1 C5 C4 . . . . -177.8(7) ?
Fe1 C1 C5 C4 . . . . 60.5(5) ?
C2 C1 C5 C10 . . . . 175.8(6) ?
C6 C1 C5 C10 . . . . -0.9(11) ?
Fe1 C1 C5 C10 . . . . -122.6(7) ?
C2 C1 C5 Fe1 . . . . -61.6(4) ?
C6 C1 C5 Fe1 . . . . 121.8(7) ?
C15 C11 C12 C13 . . . . 0.0(7) ?
C16 C11 C12 C13 . . . . -178.0(6) ?
Fe1 C11 C12 C13 . . . . 59.7(4) ?
C15 C11 C12 C17 . . . . 178.3(6) ?
C16 C11 C12 C17 . . . . 0.3(10) ?
Fe1 C11 C12 C17 . . . . -121.9(6) ?
C15 C11 C12 Fe1 . . . . -59.7(4) ?
C16 C11 C12 Fe1 . . . . 122.3(6) ?
C11 C12 C13 C14 . . . . 0.1(7) ?
C17 C12 C13 C14 . . . . -178.2(6) ?
Fe1 C12 C13 C14 . . . . 59.9(4) ?
C11 C12 C13 C18 . . . . 176.8(6) ?
C17 C12 C13 C18 . . . . -1.5(10) ?
Fe1 C12 C13 C18 . . . . -123.4(6) ?
C11 C12 C13 Fe1 . . . . -59.8(4) ?
C17 C12 C13 Fe1 . . . . 121.9(6) ?
C12 C13 C14 C15 . . . . -0.2(7) ?
C18 C13 C14 C15 . . . . -177.0(6) ?
Fe1 C13 C14 C15 . . . . 60.1(4) ?
C12 C13 C14 C19 . . . . 178.1(6) ?
C18 C13 C14 C19 . . . . 1.3(10) ?
Fe1 C13 C14 C19 . . . . -121.7(6) ?
C12 C13 C14 Fe1 . . . . -60.2(4) ?
C18 C13 C14 Fe1 . . . . 123.0(6) ?
C13 C14 C15 C11 . . . . 0.2(7) ?
C19 C14 C15 C11 . . . . -178.1(6) ?
Fe1 C14 C15 C11 . . . . 60.3(5) ?
C13 C14 C15 C20 . . . . 177.3(6) ?
C19 C14 C15 C20 . . . . -1.0(11) ?
Fe1 C14 C15 C20 . . . . -122.6(7) ?
C13 C14 C15 Fe1 . . . . -60.1(4) ?
C19 C14 C15 Fe1 . . . . 121.6(7) ?
C12 C11 C15 C14 . . . . -0.1(7) ?
C16 C11 C15 C14 . . . . 177.9(6) ?
Fe1 C11 C15 C14 . . . . -60.4(5) ?
C12 C11 C15 C20 . . . . -177.3(6) ?
C16 C11 C15 C20 . . . . 0.7(10) ?
Fe1 C11 C15 C20 . . . . 122.4(6) ?
C12 C11 C15 Fe1 . . . . 60.3(4) ?
C16 C11 C15 Fe1 . . . . -121.8(6) ?
B1 O1 C41 C42 . . . . -44.1(8) ?
B1 O1 C41 C54 . . . . 140.8(5) ?
O1 C41 C42 C43 . . . . -1.7(9) ?
C54 C41 C42 C43 . . . . 173.2(5) ?
O1 C41 C42 C47 . . . . -179.5(5) ?
C54 C41 C42 C47 . . . . -4.6(8) ?
C47 C42 C43 C44 . . . . 1.7(8) ?
C41 C42 C43 C44 . . . . -176.1(5) ?
C42 C43 C44 C45 . . . . 0.0(9) ?
C43 C44 C45 C46 . . . . -0.3(9) ?
C44 C45 C46 C47 . . . . -1.2(9) ?
C45 C46 C47 C42 . . . . 2.9(8) ?
C45 C46 C47 C48 . . . . -177.7(5) ?
C43 C42 C47 C46 . . . . -3.1(8) ?
C41 C42 C47 C46 . . . . 174.7(5) ?
C43 C42 C47 C48 . . . . 177.5(5) ?
C41 C42 C47 C48 . . . . -4.7(8) ?
C46 C47 C48 C49 . . . . 11.0(8) ?
C42 C47 C48 C49 . . . . -169.7(5) ?
C46 C47 C48 C53 . . . . -170.9(5) ?
C42 C47 C48 C53 . . . . 8.5(8) ?
C53 C48 C49 C50 . . . . 0.2(8) ?
C47 C48 C49 C50 . . . . 178.5(5) ?
C48 C49 C50 C51 . . . . -0.2(9) ?
C49 C50 C51 C52 . . . . -0.3(9) ?
C50 C51 C52 C53 . . . . 0.9(9) ?
C51 C52 C53 C48 . . . . -0.8(8) ?
C51 C52 C53 C54 . . . . -175.9(5) ?
C49 C48 C53 C52 . . . . 0.3(8) ?
C47 C48 C53 C52 . . . . -178.0(5) ?
C49 C48 C53 C54 . . . . 175.4(5) ?
C47 C48 C53 C54 . . . . -2.8(8) ?
B2 O2 C54 C53 . . . . -34.4(9) ?
B2 O2 C54 C41 . . . . 149.2(5) ?
C52 C53 C54 O2 . . . . -7.8(9) ?
C48 C53 C54 O2 . . . . 177.2(5) ?
C52 C53 C54 C41 . . . . 168.5(5) ?
C48 C53 C54 C41 . . . . -6.5(8) ?
O1 C41 C54 O2 . . . . 2.4(7) ?
C42 C41 C54 O2 . . . . -173.0(5) ?
O1 C41 C54 C53 . . . . -174.3(5) ?
C42 C41 C54 C53 . . . . 10.3(8) ?
O1 B1 C61 C62 . . . . 135.8(5) ?
C81 B1 C61 C62 . . . . 19.6(7) ?
C71 B1 C61 C62 . . . . -107.1(6) ?
O1 B1 C61 C66 . . . . -52.8(6) ?
C81 B1 C61 C66 . . . . -168.9(5) ?
C71 B1 C61 C66 . . . . 64.4(6) ?
C66 C61 C62 F62 . . . . -180.0(5) ?
B1 C61 C62 F62 . . . . -8.0(8) ?
C66 C61 C62 C63 . . . . -0.6(8) ?
B1 C61 C62 C63 . . . . 171.4(5) ?
F62 C62 C63 F63 . . . . 0.9(7) ?
C61 C62 C63 F63 . . . . -178.5(5) ?
F62 C62 C63 C64 . . . . 178.9(5) ?
C61 C62 C63 C64 . . . . -0.6(9) ?
F63 C63 C64 F64 . . . . -0.6(8) ?
C62 C63 C64 F64 . . . . -178.5(5) ?
F63 C63 C64 C65 . . . . 178.8(5) ?
C62 C63 C64 C65 . . . . 0.8(8) ?
F64 C64 C65 F65 . . . . 1.5(8) ?
C63 C64 C65 F65 . . . . -177.9(5) ?
F64 C64 C65 C66 . . . . 179.4(5) ?
C63 C64 C65 C66 . . . . 0.1(8) ?
F65 C65 C66 F66 . . . . 0.6(7) ?
C64 C65 C66 F66 . . . . -177.3(5) ?
F65 C65 C66 C61 . . . . 176.6(5) ?
C64 C65 C66 C61 . . . . -1.4(8) ?
C62 C61 C66 F66 . . . . 177.3(5) ?
B1 C61 C66 F66 . . . . 4.8(7) ?
C62 C61 C66 C65 . . . . 1.5(8) ?
B1 C61 C66 C65 . . . . -171.0(5) ?
O1 B1 C71 C76 . . . . 3.2(8) ?
C81 B1 C71 C76 . . . . 125.7(6) ?
C61 B1 C71 C76 . . . . -109.8(6) ?
O1 B1 C71 C72 . . . . 179.1(5) ?
C81 B1 C71 C72 . . . . -58.5(7) ?
C61 B1 C71 C72 . . . . 66.1(6) ?
C76 C71 C72 F72 . . . . 176.8(5) ?
B1 C71 C72 F72 . . . . 0.4(8) ?
C76 C71 C72 C73 . . . . -4.3(9) ?
B1 C71 C72 C73 . . . . 179.4(6) ?
F72 C72 C73 F73 . . . . 0.7(9) ?
C71 C72 C73 F73 . . . . -178.3(5) ?
F72 C72 C73 C74 . . . . 180.0(5) ?
C71 C72 C73 C74 . . . . 1.0(10) ?
F73 C73 C74 F74 . . . . 0.0(10) ?
C72 C73 C74 F74 . . . . -179.3(6) ?
F73 C73 C74 C75 . . . . -178.5(6) ?
C72 C73 C74 C75 . . . . 2.2(10) ?
F74 C74 C75 F75 . . . . 0.4(9) ?
C73 C74 C75 F75 . . . . 178.9(6) ?
F74 C74 C75 C76 . . . . 179.7(5) ?
C73 C74 C75 C76 . . . . -1.8(10) ?
C72 C71 C76 F76 . . . . -177.5(5) ?
B1 C71 C76 F76 . . . . -1.4(8) ?
C72 C71 C76 C75 . . . . 4.6(8) ?
B1 C71 C76 C75 . . . . -179.3(5) ?
F75 C75 C76 F76 . . . . -0.6(8) ?
C74 C75 C76 F76 . . . . -179.9(5) ?
F75 C75 C76 C71 . . . . 177.5(5) ?
C74 C75 C76 C71 . . . . -1.8(9) ?
O1 B1 C81 C82 . . . . 121.4(6) ?
C61 B1 C81 C82 . . . . -122.7(6) ?
C71 B1 C81 C82 . . . . -3.7(8) ?
O1 B1 C81 C86 . . . . -57.1(6) ?
C61 B1 C81 C86 . . . . 58.8(6) ?
C71 B1 C81 C86 . . . . 177.8(5) ?
C86 C81 C82 F82 . . . . 178.5(5) ?
B1 C81 C82 F82 . . . . -0.1(9) ?
C86 C81 C82 C83 . . . . -2.2(8) ?
B1 C81 C82 C83 . . . . 179.2(5) ?
F82 C82 C83 F83 . . . . -1.0(8) ?
C81 C82 C83 F83 . . . . 179.6(5) ?
F82 C82 C83 C84 . . . . -179.1(5) ?
C81 C82 C83 C84 . . . . 1.5(9) ?
F83 C83 C84 F84 . . . . 0.4(9) ?
C82 C83 C84 F84 . . . . 178.5(6) ?
F83 C83 C84 C85 . . . . -178.5(6) ?
C82 C83 C84 C85 . . . . -0.4(9) ?
F84 C84 C85 F85 . . . . 1.8(10) ?
C83 C84 C85 F85 . . . . -179.3(6) ?
F84 C84 C85 C86 . . . . -178.8(5) ?
C83 C84 C85 C86 . . . . 0.2(10) ?
C82 C81 C86 F86 . . . . 179.8(5) ?
B1 C81 C86 F86 . . . . -1.5(7) ?
C82 C81 C86 C85 . . . . 1.9(8) ?
B1 C81 C86 C85 . . . . -179.4(5) ?
F85 C85 C86 F86 . . . . 0.5(8) ?
C84 C85 C86 F86 . . . . -178.9(5) ?
F85 C85 C86 C81 . . . . 178.4(5) ?
C84 C85 C86 C81 . . . . -1.0(9) ?
O2 B2 C91 C96 . . . . 133.6(5) ?
C101 B2 C91 C96 . . . . -107.6(6) ?
C111 B2 C91 C96 . . . . 18.9(7) ?
O2 B2 C91 C92 . . . . -55.8(6) ?
C101 B2 C91 C92 . . . . 62.9(6) ?
C111 B2 C91 C92 . . . . -170.6(4) ?
C96 C91 C92 F92 . . . . 176.8(4) ?
B2 C91 C92 F92 . . . . 4.9(7) ?
C96 C91 C92 C93 . . . . 1.5(8) ?
B2 C91 C92 C93 . . . . -170.4(5) ?
F92 C92 C93 F93 . . . . 0.3(7) ?
C91 C92 C93 F93 . . . . 175.8(5) ?
F92 C92 C93 C94 . . . . -178.5(5) ?
C91 C92 C93 C94 . . . . -3.0(8) ?
F93 C93 C94 F94 . . . . 0.9(8) ?
C92 C93 C94 F94 . . . . 179.7(5) ?
F93 C93 C94 C95 . . . . -176.5(5) ?
C92 C93 C94 C95 . . . . 2.4(8) ?
F94 C94 C95 F95 . . . . -0.1(8) ?
C93 C94 C95 F95 . . . . 177.3(5) ?
F94 C94 C95 C96 . . . . -177.8(5) ?
C93 C94 C95 C96 . . . . -0.4(8) ?
C94 C95 C96 F96 . . . . 176.9(5) ?
F95 C95 C96 F96 . . . . -0.7(7) ?
C94 C95 C96 C91 . . . . -1.1(9) ?
F95 C95 C96 C91 . . . . -178.8(5) ?
C92 C91 C96 F96 . . . . -177.3(4) ?
B2 C91 C96 F96 . . . . -6.4(8) ?
C92 C91 C96 C95 . . . . 0.6(8) ?
B2 C91 C96 C95 . . . . 171.6(5) ?
O2 B2 C101 C102 . . . . 175.9(5) ?
C91 B2 C101 C102 . . . . 62.2(6) ?
C111 B2 C101 C102 . . . . -60.7(7) ?
O2 B2 C101 C106 . . . . 4.3(8) ?
C91 B2 C101 C106 . . . . -109.4(6) ?
C111 B2 C101 C106 . . . . 127.7(6) ?
C106 C101 C102 F102 . . . . 178.1(4) ?
B2 C101 C102 F102 . . . . 5.5(8) ?
C106 C101 C102 C103 . . . . -2.6(8) ?
B2 C101 C102 C103 . . . . -175.2(5) ?
F102 C102 C103 F103 . . . . -1.2(8) ?
C101 C102 C103 F103 . . . . 179.5(5) ?
F102 C102 C103 C104 . . . . -179.0(5) ?
C101 C102 C103 C104 . . . . 1.7(9) ?
F103 C103 C104 F104 . . . . 2.7(8) ?
C102 C103 C104 F104 . . . . -179.5(5) ?
F103 C103 C104 C105 . . . . -177.6(5) ?
C102 C103 C104 C105 . . . . 0.2(9) ?
F104 C104 C105 F105 . . . . -0.6(9) ?
C103 C104 C105 F105 . . . . 179.8(5) ?
F104 C104 C105 C106 . . . . 178.8(5) ?
C103 C104 C105 C106 . . . . -0.9(9) ?
C102 C101 C106 F106 . . . . -179.6(5) ?
B2 C101 C106 F106 . . . . -7.6(8) ?
C102 C101 C106 C105 . . . . 1.8(8) ?
B2 C101 C106 C105 . . . . 173.8(5) ?
F105 C105 C106 F106 . . . . 0.5(8) ?
C104 C105 C106 F106 . . . . -178.8(5) ?
F105 C105 C106 C101 . . . . 179.2(5) ?
C104 C105 C106 C101 . . . . -0.1(9) ?
O2 B2 C111 C116 . . . . 123.4(6) ?
C91 B2 C111 C116 . . . . -121.9(6) ?
C101 B2 C111 C116 . . . . -3.4(8) ?
O2 B2 C111 C112 . . . . -56.8(6) ?
C91 B2 C111 C112 . . . . 57.9(6) ?
C101 B2 C111 C112 . . . . 176.4(5) ?
C116 C111 C112 F112 . . . . -179.8(5) ?
B2 C111 C112 F112 . . . . 0.4(8) ?
C116 C111 C112 C113 . . . . 2.7(8) ?
B2 C111 C112 C113 . . . . -177.1(5) ?
F112 C112 C113 F113 . . . . -1.5(8) ?
C111 C112 C113 F113 . . . . 176.1(5) ?
F112 C112 C113 C114 . . . . 179.7(5) ?
C111 C112 C113 C114 . . . . -2.6(9) ?
F113 C113 C114 F114 . . . . 2.4(8) ?
C112 C113 C114 F114 . . . . -178.8(5) ?
F113 C113 C114 C115 . . . . -177.6(5) ?
C112 C113 C114 C115 . . . . 1.2(8) ?
F114 C114 C115 F115 . . . . 0.9(8) ?
C113 C114 C115 F115 . . . . -179.1(5) ?
F114 C114 C115 C116 . . . . 179.9(5) ?
C113 C114 C115 C116 . . . . -0.1(8) ?
C112 C111 C116 F116 . . . . 177.6(5) ?
B2 C111 C116 F116 . . . . -2.6(8) ?
C112 C111 C116 C115 . . . . -1.5(8) ?
B2 C111 C116 C115 . . . . 178.3(5) ?
F115 C115 C116 F116 . . . . 0.1(7) ?
C114 C115 C116 F116 . . . . -178.9(5) ?
F115 C115 C116 C111 . . . . 179.3(5) ?
C114 C115 C116 C111 . . . . 0.3(9) ?


####################################################################### 
# 
# 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_erk8998
_database_code_depnum_ccdc_archive 'CCDC 1822888'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H68 B2 F30 Fe2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1884.76

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   26.8002(8)
_cell_length_b                   12.9058(4)
_cell_length_c                   27.8292(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.473(2)
_cell_angle_gamma                90
_cell_volume                     8616.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7056
_cell_measurement_theta_min      3.6849
_cell_measurement_theta_max      56.5431
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3824

_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            157095
_diffrn_reflns_av_R_equivalents  0.2001
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_full        65.08
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_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.

Two badly disordered dichloromethane molecules were found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecules. 
;

_reflns_number_total             14672
_reflns_number_gt                9269
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1646
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         14672
_refine_ls_number_parameters     1197
_refine_ls_number_restraints     145
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+4.0713P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00081(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.72792(3) 0.38650(5) 0.62499(3) 0.03461(19) Uani d . . . 1.0 . .
Fe Fe2 0.68432(3) 0.32299(6) 0.05846(3) 0.0412(2) Uani d . . . 1.0 . .
O O2 0.53579(12) 0.3768(2) 0.26573(11) 0.0340(7) Uani d . . . 1.0 . .
O O1 0.49720(12) 0.2046(2) 0.29972(11) 0.0322(7) Uani d . . . 1.0 . .
B B1 0.5429(2) 0.1255(4) 0.3198(2) 0.0342(11) Uani d . . . 1.0 . .
B B2 0.5093(2) 0.4317(4) 0.2136(2) 0.0356(12) Uani d . . . 1.0 . .
C C1 0.78256(19) 0.3650(4) 0.70728(18) 0.0376(11) Uani d . . . 1.0 . .
C C2 0.7757(2) 0.4721(4) 0.69515(18) 0.0389(11) Uani d . . . 1.0 . .
C C3 0.7175(2) 0.4963(4) 0.67499(18) 0.0422(11) Uani d . . . 1.0 . .
C C4 0.6885(2) 0.4026(4) 0.67463(18) 0.0416(11) Uani d . . . 1.0 . .
C C5 0.7291(2) 0.3216(4) 0.69471(18) 0.0409(11) Uani d . . . 1.0 . .
C C6 0.8366(2) 0.3068(4) 0.73051(19) 0.0413(11) Uani d . . . 1.0 . .
H H6A 0.8607 0.3334 0.7153 0.062 Uiso calc U . R 1.0 . .
H H6B 0.8293 0.233 0.7219 0.062 Uiso calc U . R 1.0 . .
H H6C 0.8551 0.3157 0.7696 0.062 Uiso calc U . R 1.0 . .
C C7 0.8215(2) 0.5466(4) 0.7024(2) 0.0482(13) Uani d . . . 1.0 . .
H H7A 0.8387 0.5724 0.7394 0.072 Uiso calc U . R 1.0 . .
H H7B 0.806 0.6048 0.6775 0.072 Uiso calc U . R 1.0 . .
H H7C 0.8497 0.5111 0.695 0.072 Uiso calc U . R 1.0 . .
C C8 0.6908(2) 0.6001(4) 0.6595(2) 0.0514(13) Uani d . . . 1.0 . .
H H8A 0.6862 0.6299 0.6897 0.077 Uiso calc U . R 1.0 . .
H H8B 0.6542 0.5929 0.6285 0.077 Uiso calc U . R 1.0 . .
H H8C 0.7144 0.6457 0.6502 0.077 Uiso calc U . R 1.0 . .
C C9 0.6272(2) 0.3926(4) 0.6572(2) 0.0490(13) Uani d . . . 1.0 . .
H H9A 0.615 0.3222 0.6439 0.074 Uiso calc U . R 1.0 . .
H H9B 0.607 0.4426 0.6285 0.074 Uiso calc U . R 1.0 . .
H H9C 0.6193 0.4065 0.6878 0.074 Uiso calc U . R 1.0 . .
C C10 0.7168(2) 0.2112(4) 0.7017(2) 0.0476(12) Uani d . . . 1.0 . .
H H10A 0.7185 0.202 0.7373 0.071 Uiso calc U . R 1.0 . .
H H10B 0.7445 0.1661 0.6982 0.071 Uiso calc U . R 1.0 . .
H H10C 0.6795 0.193 0.6741 0.071 Uiso calc U . R 1.0 . .
C C11 0.7649(2) 0.3877(4) 0.57309(18) 0.0420(11) Uani d . . . 1.0 . .
C C12 0.7474(2) 0.2845(4) 0.57746(18) 0.0392(11) Uani d . . . 1.0 . .
C C13 0.6881(2) 0.2850(4) 0.55898(18) 0.0387(11) Uani d . . . 1.0 . .
C C14 0.66955(19) 0.3890(4) 0.54352(17) 0.0380(11) Uani d . . . 1.0 . .
C C15 0.7166(2) 0.4519(4) 0.55242(19) 0.0413(11) Uani d . . . 1.0 . .
C C16 0.8220(2) 0.4219(5) 0.5851(2) 0.0554(14) Uani d . . . 1.0 . .
H H16A 0.8278 0.4145 0.5529 0.083 Uiso calc U . R 1.0 . .
H H16B 0.8492 0.3792 0.6141 0.083 Uiso calc U . R 1.0 . .
H H16C 0.8268 0.4947 0.5963 0.083 Uiso calc U . R 1.0 . .
C C17 0.7843(2) 0.1912(4) 0.5958(2) 0.0545(14) Uani d . . . 1.0 . .
H H17A 0.7844 0.156 0.5646 0.082 Uiso calc U . R 1.0 . .
H H17B 0.7704 0.1438 0.6145 0.082 Uiso calc U . R 1.0 . .
H H17C 0.8224 0.2127 0.6202 0.082 Uiso calc U . R 1.0 . .
C C18 0.6524(3) 0.1938(4) 0.5545(2) 0.0581(15) Uani d . . . 1.0 . .
H H18A 0.6223 0.2145 0.5633 0.087 Uiso calc U . R 1.0 . .
H H18B 0.675 0.1398 0.5795 0.087 Uiso calc U . R 1.0 . .
H H18C 0.6365 0.1669 0.5177 0.087 Uiso calc U . R 1.0 . .
C C19 0.6102(2) 0.4228(5) 0.5190(2) 0.0549(14) Uani d . . . 1.0 . .
H H19A 0.6079 0.4934 0.5307 0.082 Uiso calc U . R 1.0 . .
H H19B 0.5887 0.3759 0.5302 0.082 Uiso calc U . R 1.0 . .
H H19C 0.595 0.4214 0.4798 0.082 Uiso calc U . R 1.0 . .
C C20 0.7142(3) 0.5648(4) 0.5380(2) 0.0584(15) Uani d . . . 1.0 . .
H H20A 0.7048 0.5714 0.4998 0.088 Uiso calc U . R 1.0 . .
H H20B 0.7505 0.597 0.5596 0.088 Uiso calc U . R 1.0 . .
H H20C 0.6857 0.5996 0.5452 0.088 Uiso calc U . R 1.0 . .
C C21 0.7354(2) 0.1957(4) 0.0636(2) 0.0508(13) Uani d . . D 1.0 . .
C C22 0.6787(3) 0.1686(4) 0.0335(3) 0.0637(16) Uani d . . D 1.0 . .
C C23 0.6551(2) 0.2339(5) -0.0121(3) 0.0690(18) Uani d . . D 1.0 . .
C C24 0.6966(3) 0.3027(4) -0.0103(2) 0.0563(15) Uani d . . D 1.0 . .
C C25 0.7465(2) 0.2794(4) 0.0371(2) 0.0459(12) Uani d . . D 1.0 . .
C C26 0.7749(8) 0.1488(17) 0.1170(6) 0.088(7) Uani d U P D 0.64(5) A 1
H H26A 0.8118 0.1809 0.1294 0.132 Uiso calc U P R 0.64(5) A 1
H H26B 0.7607 0.1613 0.1433 0.132 Uiso calc U P R 0.64(5) A 1
H H26C 0.778 0.0741 0.1127 0.132 Uiso calc U P R 0.64(5) A 1
C C27 0.6451(10) 0.0800(13) 0.0407(11) 0.093(6) Uani d U P D 0.64(5) A 1
H H27A 0.6066 0.0838 0.0126 0.14 Uiso calc U P R 0.64(5) A 1
H H27B 0.6616 0.0138 0.038 0.14 Uiso calc U P R 0.64(5) A 1
H H27C 0.6456 0.0855 0.076 0.14 Uiso calc U P R 0.64(5) A 1
C C28 0.5981(6) 0.238(2) -0.0602(8) 0.099(6) Uani d U P D 0.64(5) A 1
H H28A 0.5737 0.1858 -0.0559 0.149 Uiso calc U P R 0.64(5) A 1
H H28B 0.5819 0.3069 -0.0627 0.149 Uiso calc U P R 0.64(5) A 1
H H28C 0.6018 0.2233 -0.093 0.149 Uiso calc U P R 0.64(5) A 1
C C29 0.6965(12) 0.3873(14) -0.0482(8) 0.090(6) Uani d U P D 0.64(5) A 1
H H29A 0.7334 0.4198 -0.0337 0.135 Uiso calc U P R 0.64(5) A 1
H H29B 0.6875 0.3572 -0.0834 0.135 Uiso calc U P R 0.64(5) A 1
H H29C 0.6685 0.4397 -0.0519 0.135 Uiso calc U P R 0.64(5) A 1
C C30 0.8022(6) 0.3331(19) 0.0570(10) 0.074(6) Uani d U P D 0.64(5) A 1
H H30A 0.7998 0.3886 0.0321 0.111 Uiso calc U P R 0.64(5) A 1
H H30B 0.8123 0.3627 0.0926 0.111 Uiso calc U P R 0.64(5) A 1
H H30C 0.8306 0.283 0.0594 0.111 Uiso calc U P R 0.64(5) A 1
C C26A 0.7807(8) 0.1363(19) 0.1097(9) 0.040(6) Uani d U P D 0.36(5) A 2
H H26D 0.8159 0.1744 0.1226 0.06 Uiso calc U P R 0.36(5) A 2
H H26E 0.7701 0.1287 0.139 0.06 Uiso calc U P R 0.36(5) A 2
H H26F 0.7852 0.0677 0.0971 0.06 Uiso calc U P R 0.36(5) A 2
C C27A 0.6588(12) 0.0827(19) 0.0586(16) 0.070(8) Uani d U P D 0.36(5) A 2
H H27D 0.6193 0.0683 0.0355 0.105 Uiso calc U P R 0.36(5) A 2
H H27E 0.6806 0.0198 0.0623 0.105 Uiso calc U P R 0.36(5) A 2
H H27F 0.6635 0.1048 0.0941 0.105 Uiso calc U P R 0.36(5) A 2
C C28A 0.5932(6) 0.218(3) -0.0471(15) 0.075(8) Uani d U P D 0.36(5) A 2
H H28D 0.5802 0.1588 -0.0336 0.112 Uiso calc U P R 0.36(5) A 2
H H28E 0.5728 0.2803 -0.0461 0.112 Uiso calc U P R 0.36(5) A 2
H H28F 0.5865 0.2044 -0.0841 0.112 Uiso calc U P R 0.36(5) A 2
C C29A 0.6804(14) 0.3784(19) -0.0560(9) 0.060(7) Uani d U P D 0.36(5) A 2
H H29D 0.7125 0.4219 -0.0503 0.09 Uiso calc U P R 0.36(5) A 2
H H29E 0.6683 0.3403 -0.0898 0.09 Uiso calc U P R 0.36(5) A 2
H H29F 0.6498 0.4222 -0.0577 0.09 Uiso calc U P R 0.36(5) A 2
C C30A 0.8033(7) 0.322(3) 0.0482(14) 0.051(7) Uani d U P D 0.36(5) A 2
H H30D 0.7989 0.3798 0.024 0.076 Uiso calc U P R 0.36(5) A 2
H H30E 0.8224 0.3455 0.0855 0.076 Uiso calc U P R 0.36(5) A 2
H H30F 0.8254 0.2669 0.0424 0.076 Uiso calc U P R 0.36(5) A 2
C C31 0.6703(2) 0.3430(4) 0.1263(2) 0.0491(13) Uani d . . . 1.0 . .
C C32 0.6211(2) 0.3689(4) 0.07836(19) 0.0434(12) Uani d . . . 1.0 . .
C C33 0.6347(2) 0.4524(4) 0.05285(19) 0.0413(11) Uani d . . . 1.0 . .
C C34 0.6922(2) 0.4770(4) 0.0842(2) 0.0512(14) Uani d . . . 1.0 . .
C C35 0.7139(2) 0.4112(5) 0.1300(2) 0.0525(14) Uani d . . . 1.0 . .
C C36 0.6741(3) 0.2627(5) 0.1669(2) 0.0730(18) Uani d . . . 1.0 . .
H H36A 0.7116 0.2328 0.1832 0.109 Uiso calc U . R 1.0 . .
H H36B 0.6467 0.208 0.1491 0.109 Uiso calc U . R 1.0 . .
H H36C 0.6665 0.2951 0.1948 0.109 Uiso calc U . R 1.0 . .
C C37 0.5646(2) 0.3206(4) 0.0596(2) 0.0531(13) Uani d . . . 1.0 . .
H H37A 0.5441 0.3558 0.0766 0.08 Uiso calc U . R 1.0 . .
H H37B 0.5687 0.247 0.0695 0.08 Uiso calc U . R 1.0 . .
H H37C 0.5439 0.3272 0.0205 0.08 Uiso calc U . R 1.0 . .
C C38 0.5953(2) 0.5071(4) 0.0030(2) 0.0532(14) Uani d . . . 1.0 . .
H H38A 0.5622 0.464 -0.0164 0.08 Uiso calc U . R 1.0 . .
H H38B 0.6137 0.5201 -0.02 0.08 Uiso calc U . R 1.0 . .
H H38C 0.5841 0.5732 0.0126 0.08 Uiso calc U . R 1.0 . .
C C39 0.7220(3) 0.5634(5) 0.0716(3) 0.0702(18) Uani d . . . 1.0 . .
H H39A 0.7106 0.5648 0.0329 0.105 Uiso calc U . R 1.0 . .
H H39B 0.7623 0.5522 0.0909 0.105 Uiso calc U . R 1.0 . .
H H39C 0.7125 0.6296 0.0827 0.105 Uiso calc U . R 1.0 . .
C C40 0.7715(2) 0.4154(6) 0.1750(2) 0.0753(19) Uani d . . . 1.0 . .
H H40A 0.7722 0.4631 0.2027 0.113 Uiso calc U . R 1.0 . .
H H40B 0.7974 0.4398 0.1614 0.113 Uiso calc U . R 1.0 . .
H H40C 0.7826 0.346 0.1905 0.113 Uiso calc U . R 1.0 . .
C C41 0.50042(18) 0.3005(3) 0.32165(17) 0.0334(10) Uani d . . . 1.0 . .
C C42 0.48027(18) 0.3115(3) 0.36140(17) 0.0324(10) Uani d . . . 1.0 . .
C C43 0.45220(18) 0.2297(3) 0.37271(17) 0.0333(10) Uani d . . . 1.0 . .
H H43 0.4442 0.1684 0.3517 0.04 Uiso calc U . R 1.0 . .
C C44 0.4360(2) 0.2352(4) 0.41293(18) 0.0404(11) Uani d . . . 1.0 . .
H H44 0.4182 0.1778 0.4202 0.049 Uiso calc U . R 1.0 . .
C C45 0.4459(2) 0.3265(4) 0.44320(18) 0.0414(11) Uani d . . . 1.0 . .
H H45 0.436 0.3307 0.4719 0.05 Uiso calc U . R 1.0 . .
C C46 0.47000(19) 0.4099(4) 0.43102(17) 0.0373(11) Uani d . . . 1.0 . .
H H46 0.4753 0.4721 0.451 0.045 Uiso calc U . R 1.0 . .
C C47 0.48718(18) 0.4066(3) 0.39001(17) 0.0344(10) Uani d . . . 1.0 . .
C C48 0.51341(19) 0.4928(3) 0.37698(18) 0.0357(10) Uani d . . . 1.0 . .
C C49 0.5231(2) 0.5888(4) 0.40392(19) 0.0432(12) Uani d . . . 1.0 . .
H H49 0.511 0.5983 0.4309 0.052 Uiso calc U . R 1.0 . .
C C50 0.5495(2) 0.6685(4) 0.3921(2) 0.0487(13) Uani d . . . 1.0 . .
H H50 0.5559 0.732 0.4113 0.058 Uiso calc U . R 1.0 . .
C C51 0.5670(2) 0.6568(4) 0.3521(2) 0.0457(12) Uani d . . . 1.0 . .
H H51 0.5852 0.7121 0.3438 0.055 Uiso calc U . R 1.0 . .
C C52 0.5576(2) 0.5639(4) 0.32465(19) 0.0400(11) Uani d . . . 1.0 . .
H H52 0.57 0.5559 0.2978 0.048 Uiso calc U . R 1.0 . .
C C53 0.53005(18) 0.4810(3) 0.33556(17) 0.0352(10) Uani d . . . 1.0 . .
C C54 0.52064(18) 0.3849(3) 0.30608(16) 0.0319(10) Uani d . . . 1.0 . .
C C61 0.60440(19) 0.1844(3) 0.34116(17) 0.0354(10) Uani d . . . 1.0 . .
C C62 0.63879(19) 0.1819(3) 0.31614(17) 0.0351(10) Uani d . . . 1.0 . .
F F62 0.62924(10) 0.11758(19) 0.27457(10) 0.0392(6) Uani d . . . 1.0 . .
C C63 0.6864(2) 0.2423(4) 0.33099(19) 0.0405(11) Uani d . . . 1.0 . .
F F63 0.71765(11) 0.2349(2) 0.30459(11) 0.0472(7) Uani d . . . 1.0 . .
C C64 0.70152(19) 0.3089(4) 0.37408(19) 0.0415(11) Uani d . . . 1.0 . .
F F64 0.74726(12) 0.3694(2) 0.38841(12) 0.0560(8) Uani d . . . 1.0 . .
C C65 0.6691(2) 0.3132(4) 0.40075(17) 0.0374(11) Uani d . . . 1.0 . .
F F65 0.68437(12) 0.3799(2) 0.44252(10) 0.0500(7) Uani d . . . 1.0 . .
C C66 0.62334(19) 0.2522(3) 0.38502(18) 0.0366(11) Uani d . . . 1.0 . .
F F66 0.59603(10) 0.2586(2) 0.41588(9) 0.0401(6) Uani d . . . 1.0 . .
C C71 0.53196(18) 0.0435(3) 0.27064(17) 0.0326(10) Uani d . . . 1.0 . .
C C72 0.56672(18) -0.0409(3) 0.27994(17) 0.0340(10) Uani d . . . 1.0 . .
F F72 0.60980(10) -0.05387(19) 0.32990(9) 0.0395(6) Uani d . . . 1.0 . .
C C73 0.56308(18) -0.1135(3) 0.24204(18) 0.0340(10) Uani d . . . 1.0 . .
F F73 0.60108(11) -0.19040(18) 0.25483(10) 0.0408(6) Uani d . . . 1.0 . .
C C74 0.52166(19) -0.1043(3) 0.19104(17) 0.0346(10) Uani d . . . 1.0 . .
F F74 0.51799(11) -0.17145(19) 0.15228(10) 0.0401(6) Uani d . . . 1.0 . .
C C75 0.48358(18) -0.0253(3) 0.17949(16) 0.0324(10) Uani d . . . 1.0 . .
F F75 0.44124(11) -0.01733(19) 0.12941(10) 0.0412(6) Uani d . . . 1.0 . .
C C76 0.48918(18) 0.0456(3) 0.21856(18) 0.0331(10) Uani d . . . 1.0 . .
F F76 0.44853(10) 0.11972(18) 0.20258(9) 0.0371(6) Uani d . . . 1.0 . .
C C81 0.5375(2) 0.0504(3) 0.36584(17) 0.0361(11) Uani d . . . 1.0 . .
C C82 0.4880(2) -0.0035(3) 0.35228(18) 0.0383(11) Uani d . . . 1.0 . .
F F82 0.44463(11) 0.01026(19) 0.30248(10) 0.0414(6) Uani d . . . 1.0 . .
C C83 0.4769(2) -0.0704(4) 0.3850(2) 0.0492(13) Uani d . . . 1.0 . .
F F83 0.42789(14) -0.1197(2) 0.36769(13) 0.0673(9) Uani d . . . 1.0 . .
C C84 0.5177(3) -0.0868(4) 0.4358(2) 0.0538(14) Uani d . . . 1.0 . .
F F84 0.50842(16) -0.1521(3) 0.46919(13) 0.0763(10) Uani d . . . 1.0 . .
C C85 0.5681(2) -0.0408(4) 0.45199(19) 0.0489(13) Uani d . . . 1.0 . .
F F85 0.60994(14) -0.0606(2) 0.50163(11) 0.0631(9) Uani d . . . 1.0 . .
C C86 0.5776(2) 0.0237(4) 0.41694(18) 0.0399(11) Uani d . . . 1.0 . .
F F86 0.63043(11) 0.0615(2) 0.43597(10) 0.0464(7) Uani d . . . 1.0 . .
C C91 0.4844(2) 0.3433(3) 0.16425(18) 0.0355(10) Uani d . . . 1.0 . .
C C92 0.5194(2) 0.2640(4) 0.16503(19) 0.0389(11) Uani d . . . 1.0 . .
F F92 0.57251(11) 0.2611(2) 0.20501(11) 0.0447(7) Uani d . . . 1.0 . .
C C93 0.5059(2) 0.1884(4) 0.1262(2) 0.0435(12) Uani d . . . 1.0 . .
F F93 0.54330(13) 0.1147(2) 0.12955(12) 0.0526(7) Uani d . . . 1.0 . .
C C94 0.4543(2) 0.1898(4) 0.0824(2) 0.0448(12) Uani d . . . 1.0 . .
F F94 0.44015(14) 0.1173(2) 0.04382(11) 0.0577(8) Uani d . . . 1.0 . .
C C95 0.4181(2) 0.2683(4) 0.07913(18) 0.0415(12) Uani d . . . 1.0 . .
F F95 0.36753(12) 0.2716(2) 0.03578(10) 0.0501(7) Uani d . . . 1.0 . .
C C96 0.4338(2) 0.3420(3) 0.11880(18) 0.0363(11) Uani d . . . 1.0 . .
F F96 0.39496(11) 0.41707(19) 0.11005(10) 0.0401(6) Uani d . . . 1.0 . .
C C101 0.5565(2) 0.4921(3) 0.20084(19) 0.0371(11) Uani d . . . 1.0 . .
C C102 0.5405(2) 0.5440(4) 0.1524(2) 0.0411(11) Uani d . . . 1.0 . .
F F102 0.48521(12) 0.5501(2) 0.11827(10) 0.0475(7) Uani d . . . 1.0 . .
C C103 0.5761(2) 0.5893(4) 0.1353(2) 0.0497(13) Uani d . . . 1.0 . .
F F103 0.55557(15) 0.6364(2) 0.08689(13) 0.0662(9) Uani d . . . 1.0 . .
C C104 0.6322(2) 0.5861(4) 0.1678(3) 0.0535(14) Uani d . . . 1.0 . .
F F104 0.66807(15) 0.6316(2) 0.15237(15) 0.0731(10) Uani d . . . 1.0 . .
C C105 0.6513(2) 0.5376(4) 0.2159(3) 0.0530(14) Uani d . . . 1.0 . .
F F105 0.70638(13) 0.5348(3) 0.24885(16) 0.0722(10) Uani d . . . 1.0 . .
C C106 0.6143(2) 0.4908(4) 0.2318(2) 0.0459(12) Uani d . . . 1.0 . .
F F106 0.63738(11) 0.4451(2) 0.28017(12) 0.0540(7) Uani d . . . 1.0 . .
C C111 0.45933(18) 0.5096(3) 0.21135(17) 0.0319(10) Uani d . . . 1.0 . .
C C112 0.45908(19) 0.6170(3) 0.21139(17) 0.0345(10) Uani d . . . 1.0 . .
F F112 0.50306(11) 0.67009(19) 0.21195(11) 0.0438(6) Uani d . . . 1.0 . .
C C113 0.4171(2) 0.6770(3) 0.2117(2) 0.0403(11) Uani d . . . 1.0 . .
F F113 0.42061(12) 0.78178(19) 0.21175(12) 0.0518(7) Uani d . . . 1.0 . .
C C114 0.3714(2) 0.6302(3) 0.21251(19) 0.0387(11) Uani d . . . 1.0 . .
F F114 0.33028(12) 0.6890(2) 0.21411(13) 0.0549(8) Uani d . . . 1.0 . .
C C115 0.36909(18) 0.5250(3) 0.21306(18) 0.0360(10) Uani d . . . 1.0 . .
F F115 0.32437(11) 0.4783(2) 0.21424(11) 0.0454(7) Uani d . . . 1.0 . .
C C116 0.41181(19) 0.4673(3) 0.21263(17) 0.0336(10) Uani d . . . 1.0 . .
F F116 0.40621(10) 0.36314(17) 0.21206(10) 0.0358(6) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C15 . 2.083(5) ?
Fe1 C11 . 2.085(5) ?
Fe1 C4 . 2.089(5) ?
Fe1 C3 . 2.090(5) ?
Fe1 C12 . 2.091(5) ?
Fe1 C5 . 2.101(5) ?
Fe1 C14 . 2.104(4) ?
Fe1 C2 . 2.108(4) ?
Fe1 C1 . 2.116(4) ?
Fe1 C13 . 2.117(5) ?
Fe2 C25 . 2.081(5) ?
Fe2 C32 . 2.089(5) ?
Fe2 C34 . 2.092(5) ?
Fe2 C22 . 2.093(6) ?
Fe2 C33 . 2.096(5) ?
Fe2 C24 . 2.097(5) ?
Fe2 C31 . 2.100(5) ?
Fe2 C23 . 2.101(6) ?
Fe2 C21 . 2.102(5) ?
Fe2 C35 . 2.116(5) ?
O2 C54 . 1.357(5) ?
O2 B2 . 1.481(6) ?
O1 C41 . 1.366(5) ?
O1 B1 . 1.498(6) ?
B1 C71 . 1.649(7) ?
B1 C81 . 1.663(7) ?
B1 C61 . 1.666(7) ?
B2 C111 . 1.652(7) ?
B2 C101 . 1.655(7) ?
B2 C91 . 1.679(7) ?
C1 C2 . 1.416(7) ?
C1 C5 . 1.429(7) ?
C1 C6 . 1.498(6) ?
C2 C3 . 1.439(7) ?
C2 C7 . 1.499(7) ?
C3 C4 . 1.434(7) ?
C3 C8 . 1.489(7) ?
C4 C5 . 1.430(7) ?
C4 C9 . 1.499(7) ?
C5 C10 . 1.495(7) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C15 . 1.425(7) ?
C11 C12 . 1.435(7) ?
C11 C16 . 1.480(7) ?
C12 C13 . 1.436(7) ?
C12 C17 . 1.496(7) ?
C13 C14 . 1.430(7) ?
C13 C18 . 1.487(7) ?
C14 C15 . 1.426(7) ?
C14 C19 . 1.489(7) ?
C15 C20 . 1.505(7) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.413(8) ?
C21 C25 . 1.414(7) ?
C21 C26 . 1.513(11) ?
C21 C26A . 1.521(12) ?
C22 C23 . 1.416(9) ?
C22 C27 . 1.522(10) ?
C22 C27A . 1.528(13) ?
C23 C24 . 1.405(9) ?
C23 C28 . 1.519(10) ?
C23 C28A . 1.520(12) ?
C24 C25 . 1.431(7) ?
C24 C29A . 1.506(12) ?
C24 C29 . 1.517(10) ?
C25 C30 . 1.509(10) ?
C25 C30A . 1.513(12) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C26A H26D . 0.98 ?
C26A H26E . 0.98 ?
C26A H26F . 0.98 ?
C27A H27D . 0.98 ?
C27A H27E . 0.98 ?
C27A H27F . 0.98 ?
C28A H28D . 0.98 ?
C28A H28E . 0.98 ?
C28A H28F . 0.98 ?
C29A H29D . 0.98 ?
C29A H29E . 0.98 ?
C29A H29F . 0.98 ?
C30A H30D . 0.98 ?
C30A H30E . 0.98 ?
C30A H30F . 0.98 ?
C31 C35 . 1.429(8) ?
C31 C32 . 1.436(7) ?
C31 C36 . 1.501(8) ?
C32 C33 . 1.424(7) ?
C32 C37 . 1.501(7) ?
C33 C34 . 1.428(7) ?
C33 C38 . 1.495(7) ?
C34 C35 . 1.421(8) ?
C34 C39 . 1.501(7) ?
C35 C40 . 1.494(8) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C54 . 1.370(6) ?
C41 C42 . 1.438(6) ?
C42 C43 . 1.411(6) ?
C42 C47 . 1.429(6) ?
C43 C44 . 1.372(6) ?
C43 H43 . 0.95 ?
C44 C45 . 1.404(7) ?
C44 H44 . 0.95 ?
C45 C46 . 1.373(7) ?
C45 H45 . 0.95 ?
C46 C47 . 1.409(6) ?
C46 H46 . 0.95 ?
C47 C48 . 1.446(6) ?
C48 C49 . 1.410(6) ?
C48 C53 . 1.417(6) ?
C49 C50 . 1.367(7) ?
C49 H49 . 0.95 ?
C50 C51 . 1.399(7) ?
C50 H50 . 0.95 ?
C51 C52 . 1.382(7) ?
C51 H51 . 0.95 ?
C52 C53 . 1.408(7) ?
C52 H52 . 0.95 ?
C53 C54 . 1.445(6) ?
C61 C62 . 1.381(6) ?
C61 C66 . 1.401(6) ?
C62 F62 . 1.352(5) ?
C62 C63 . 1.391(7) ?
C63 F63 . 1.342(5) ?
C63 C64 . 1.381(7) ?
C64 F64 . 1.355(5) ?
C64 C65 . 1.372(7) ?
C65 F65 . 1.355(5) ?
C65 C66 . 1.356(6) ?
C66 F66 . 1.357(5) ?
C71 C72 . 1.380(6) ?
C71 C76 . 1.391(6) ?
C72 F72 . 1.365(5) ?
C72 C73 . 1.382(6) ?
C73 F73 . 1.351(5) ?
C73 C74 . 1.362(6) ?
C74 F74 . 1.352(5) ?
C74 C75 . 1.375(6) ?
C75 F75 . 1.353(5) ?
C75 C76 . 1.377(6) ?
C76 F76 . 1.367(5) ?
C81 C86 . 1.390(6) ?
C81 C82 . 1.393(7) ?
C82 F82 . 1.366(5) ?
C82 C83 . 1.380(7) ?
C83 F83 . 1.341(6) ?
C83 C84 . 1.363(8) ?
C84 C85 . 1.356(8) ?
C84 F84 . 1.358(6) ?
C85 F85 . 1.360(6) ?
C85 C86 . 1.389(7) ?
C86 F86 . 1.363(6) ?
C91 C96 . 1.382(7) ?
C91 C92 . 1.382(6) ?
C92 F92 . 1.361(5) ?
C92 C93 . 1.380(7) ?
C93 F93 . 1.354(6) ?
C93 C94 . 1.377(7) ?
C94 F94 . 1.345(5) ?
C94 C95 . 1.377(7) ?
C95 F95 . 1.355(6) ?
C95 C96 . 1.373(6) ?
C96 F96 . 1.363(5) ?
C101 C102 . 1.390(7) ?
C101 C106 . 1.397(7) ?
C102 F102 . 1.360(6) ?
C102 C103 . 1.372(7) ?
C103 F103 . 1.352(6) ?
C103 C104 . 1.367(8) ?
C104 F104 . 1.349(6) ?
C104 C105 . 1.356(8) ?
C105 F105 . 1.348(6) ?
C105 C106 . 1.390(7) ?
C106 F106 . 1.341(6) ?
C111 C112 . 1.386(6) ?
C111 C116 . 1.401(6) ?
C112 F112 . 1.358(5) ?
C112 C113 . 1.369(7) ?
C113 F113 . 1.355(5) ?
C113 C114 . 1.375(7) ?
C114 F114 . 1.355(5) ?
C114 C115 . 1.359(6) ?
C115 F115 . 1.355(5) ?
C115 C116 . 1.371(6) ?
C116 F116 . 1.351(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 Fe1 C11 . . 39.98(19) ?
C15 Fe1 C4 . . 134.65(19) ?
C11 Fe1 C4 . . 173.60(19) ?
C15 Fe1 C3 . . 111.46(19) ?
C11 Fe1 C3 . . 134.6(2) ?
C4 Fe1 C3 . . 40.13(19) ?
C15 Fe1 C12 . . 67.11(18) ?
C11 Fe1 C12 . . 40.18(18) ?
C4 Fe1 C12 . . 145.4(2) ?
C3 Fe1 C12 . . 173.3(2) ?
C15 Fe1 C5 . . 173.25(19) ?
C11 Fe1 C5 . . 145.79(19) ?
C4 Fe1 C5 . . 39.90(18) ?
C3 Fe1 C5 . . 66.84(19) ?
C12 Fe1 C5 . . 115.37(18) ?
C15 Fe1 C14 . . 39.82(19) ?
C11 Fe1 C14 . . 66.93(18) ?
C4 Fe1 C14 . . 111.03(18) ?
C3 Fe1 C14 . . 116.80(18) ?
C12 Fe1 C14 . . 66.65(18) ?
C5 Fe1 C14 . . 134.37(19) ?
C15 Fe1 C2 . . 116.82(19) ?
C11 Fe1 C2 . . 110.94(19) ?
C4 Fe1 C2 . . 67.24(19) ?
C3 Fe1 C2 . . 40.07(18) ?
C12 Fe1 C2 . . 134.08(19) ?
C5 Fe1 C2 . . 66.48(18) ?
C14 Fe1 C2 . . 147.44(19) ?
C15 Fe1 C1 . . 146.52(19) ?
C11 Fe1 C1 . . 115.94(18) ?
C4 Fe1 C1 . . 66.88(18) ?
C3 Fe1 C1 . . 66.54(18) ?
C12 Fe1 C1 . . 110.77(18) ?
C5 Fe1 C1 . . 39.63(18) ?
C14 Fe1 C1 . . 172.69(19) ?
C2 Fe1 C1 . . 39.16(18) ?
C15 Fe1 C13 . . 67.05(18) ?
C11 Fe1 C13 . . 67.33(18) ?
C4 Fe1 C13 . . 115.32(19) ?
C3 Fe1 C13 . . 146.29(19) ?
C12 Fe1 C13 . . 39.90(18) ?
C5 Fe1 C13 . . 110.44(18) ?
C14 Fe1 C13 . . 39.60(18) ?
C2 Fe1 C13 . . 172.36(18) ?
C1 Fe1 C13 . . 134.11(18) ?
C25 Fe2 C32 . . 178.7(2) ?
C25 Fe2 C34 . . 112.5(2) ?
C32 Fe2 C34 . . 67.02(19) ?
C25 Fe2 C22 . . 66.2(2) ?
C32 Fe2 C22 . . 114.3(2) ?
C34 Fe2 C22 . . 178.5(2) ?
C25 Fe2 C33 . . 139.11(19) ?
C32 Fe2 C33 . . 39.79(18) ?
C34 Fe2 C33 . . 39.9(2) ?
C22 Fe2 C33 . . 141.7(2) ?
C25 Fe2 C24 . . 40.1(2) ?
C32 Fe2 C24 . . 138.8(2) ?
C34 Fe2 C24 . . 113.5(2) ?
C22 Fe2 C24 . . 66.2(2) ?
C33 Fe2 C24 . . 112.55(19) ?
C25 Fe2 C31 . . 141.0(2) ?
C32 Fe2 C31 . . 40.10(19) ?
C34 Fe2 C31 . . 66.8(2) ?
C22 Fe2 C31 . . 113.6(2) ?
C33 Fe2 C31 . . 66.86(19) ?
C24 Fe2 C31 . . 178.8(2) ?
C25 Fe2 C23 . . 66.3(2) ?
C32 Fe2 C23 . . 113.2(2) ?
C34 Fe2 C23 . . 141.1(3) ?
C22 Fe2 C23 . . 39.5(2) ?
C33 Fe2 C23 . . 114.0(2) ?
C24 Fe2 C23 . . 39.1(2) ?
C31 Fe2 C23 . . 140.0(3) ?
C25 Fe2 C21 . . 39.5(2) ?
C32 Fe2 C21 . . 141.6(2) ?
C34 Fe2 C21 . . 139.1(2) ?
C22 Fe2 C21 . . 39.4(2) ?
C33 Fe2 C21 . . 178.6(2) ?
C24 Fe2 C21 . . 66.6(2) ?
C31 Fe2 C21 . . 114.0(2) ?
C23 Fe2 C21 . . 66.2(2) ?
C25 Fe2 C35 . . 113.72(19) ?
C32 Fe2 C35 . . 66.78(19) ?
C34 Fe2 C35 . . 39.5(2) ?
C22 Fe2 C35 . . 139.9(3) ?
C33 Fe2 C35 . . 66.5(2) ?
C24 Fe2 C35 . . 141.3(2) ?
C31 Fe2 C35 . . 39.6(2) ?
C23 Fe2 C35 . . 179.4(3) ?
C21 Fe2 C35 . . 113.4(2) ?
C54 O2 B2 . . 125.7(3) ?
C41 O1 B1 . . 124.9(3) ?
O1 B1 C71 . . 108.3(4) ?
O1 B1 C81 . . 110.3(4) ?
C71 B1 C81 . . 102.8(3) ?
O1 B1 C61 . . 109.7(4) ?
C71 B1 C61 . . 111.7(4) ?
C81 B1 C61 . . 113.8(4) ?
O2 B2 C111 . . 110.8(4) ?
O2 B2 C101 . . 110.9(4) ?
C111 B2 C101 . . 112.9(4) ?
O2 B2 C91 . . 108.5(3) ?
C111 B2 C91 . . 111.3(4) ?
C101 B2 C91 . . 101.9(4) ?
C2 C1 C5 . . 108.4(4) ?
C2 C1 C6 . . 126.2(4) ?
C5 C1 C6 . . 125.4(4) ?
C2 C1 Fe1 . . 70.1(3) ?
C5 C1 Fe1 . . 69.6(3) ?
C6 C1 Fe1 . . 127.0(3) ?
C1 C2 C3 . . 107.9(4) ?
C1 C2 C7 . . 125.6(4) ?
C3 C2 C7 . . 126.5(4) ?
C1 C2 Fe1 . . 70.7(3) ?
C3 C2 Fe1 . . 69.3(3) ?
C7 C2 Fe1 . . 125.7(3) ?
C4 C3 C2 . . 108.0(4) ?
C4 C3 C8 . . 124.6(5) ?
C2 C3 C8 . . 127.3(5) ?
C4 C3 Fe1 . . 69.9(3) ?
C2 C3 Fe1 . . 70.6(3) ?
C8 C3 Fe1 . . 127.4(3) ?
C5 C4 C3 . . 107.4(4) ?
C5 C4 C9 . . 126.7(5) ?
C3 C4 C9 . . 125.9(4) ?
C5 C4 Fe1 . . 70.5(3) ?
C3 C4 Fe1 . . 70.0(3) ?
C9 C4 Fe1 . . 125.6(3) ?
C1 C5 C4 . . 108.3(4) ?
C1 C5 C10 . . 126.6(4) ?
C4 C5 C10 . . 125.1(4) ?
C1 C5 Fe1 . . 70.7(3) ?
C4 C5 Fe1 . . 69.6(3) ?
C10 C5 Fe1 . . 125.9(3) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C15 C11 C12 . . 107.6(4) ?
C15 C11 C16 . . 125.4(5) ?
C12 C11 C16 . . 127.0(5) ?
C15 C11 Fe1 . . 69.9(3) ?
C12 C11 Fe1 . . 70.1(3) ?
C16 C11 Fe1 . . 127.5(3) ?
C11 C12 C13 . . 108.5(4) ?
C11 C12 C17 . . 125.8(5) ?
C13 C12 C17 . . 125.7(4) ?
C11 C12 Fe1 . . 69.7(3) ?
C13 C12 Fe1 . . 71.0(3) ?
C17 C12 Fe1 . . 127.2(3) ?
C14 C13 C12 . . 107.1(4) ?
C14 C13 C18 . . 126.4(5) ?
C12 C13 C18 . . 126.5(4) ?
C14 C13 Fe1 . . 69.7(3) ?
C12 C13 Fe1 . . 69.1(3) ?
C18 C13 Fe1 . . 128.3(3) ?
C15 C14 C13 . . 108.6(4) ?
C15 C14 C19 . . 126.4(5) ?
C13 C14 C19 . . 124.8(5) ?
C15 C14 Fe1 . . 69.3(3) ?
C13 C14 Fe1 . . 70.7(3) ?
C19 C14 Fe1 . . 128.9(3) ?
C11 C15 C14 . . 108.3(4) ?
C11 C15 C20 . . 126.4(5) ?
C14 C15 C20 . . 125.1(5) ?
C11 C15 Fe1 . . 70.1(3) ?
C14 C15 Fe1 . . 70.9(3) ?
C20 C15 Fe1 . . 128.4(3) ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C15 C20 H20A . . 109.5 ?
C15 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C15 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C25 . . 107.5(5) ?
C22 C21 C26 . . 125.5(10) ?
C25 C21 C26 . . 126.8(10) ?
C22 C21 C26A . . 128.2(9) ?
C25 C21 C26A . . 123.4(10) ?
C22 C21 Fe2 . . 70.0(3) ?
C25 C21 Fe2 . . 69.4(3) ?
C26 C21 Fe2 . . 122.0(10) ?
C26A C21 Fe2 . . 134.6(14) ?
C21 C22 C23 . . 108.5(5) ?
C21 C22 C27 . . 130.6(12) ?
C23 C22 C27 . . 120.7(12) ?
C21 C22 C27A . . 114.3(14) ?
C23 C22 C27A . . 137.2(14) ?
C21 C22 Fe2 . . 70.7(3) ?
C23 C22 Fe2 . . 70.6(3) ?
C27 C22 Fe2 . . 129.1(10) ?
C27A C22 Fe2 . . 121.8(15) ?
C24 C23 C22 . . 108.3(5) ?
C24 C23 C28 . . 118.6(14) ?
C22 C23 C28 . . 132.9(14) ?
C24 C23 C28A . . 136.8(17) ?
C22 C23 C28A . . 114.7(17) ?
C24 C23 Fe2 . . 70.3(3) ?
C22 C23 Fe2 . . 69.9(3) ?
C28 C23 Fe2 . . 127.9(11) ?
C28A C23 Fe2 . . 121.3(16) ?
C23 C24 C25 . . 107.4(5) ?
C23 C24 C29A . . 117.0(15) ?
C25 C24 C29A . . 135.5(15) ?
C23 C24 C29 . . 132.4(12) ?
C25 C24 C29 . . 120.2(12) ?
C23 C24 Fe2 . . 70.6(3) ?
C25 C24 Fe2 . . 69.4(3) ?
C29A C24 Fe2 . . 125.9(10) ?
C29 C24 Fe2 . . 126.3(10) ?
C21 C25 C24 . . 108.3(4) ?
C21 C25 C30 . . 124.3(10) ?
C24 C25 C30 . . 127.4(10) ?
C21 C25 C30A . . 126.5(11) ?
C24 C25 C30A . . 123.7(12) ?
C21 C25 Fe2 . . 71.1(3) ?
C24 C25 Fe2 . . 70.6(3) ?
C30 C25 Fe2 . . 123.9(11) ?
C30A C25 Fe2 . . 134.8(19) ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C23 C28 H28A . . 109.5 ?
C23 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C23 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C24 C29 H29A . . 109.5 ?
C24 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C24 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
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 ?
C21 C26A H26D . . 109.5 ?
C21 C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C21 C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C22 C27A H27D . . 109.5 ?
C22 C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C22 C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
C23 C28A H28D . . 109.5 ?
C23 C28A H28E . . 109.5 ?
H28D C28A H28E . . 109.5 ?
C23 C28A H28F . . 109.5 ?
H28D C28A H28F . . 109.5 ?
H28E C28A H28F . . 109.5 ?
C24 C29A H29D . . 109.5 ?
C24 C29A H29E . . 109.5 ?
H29D C29A H29E . . 109.5 ?
C24 C29A H29F . . 109.5 ?
H29D C29A H29F . . 109.5 ?
H29E C29A H29F . . 109.5 ?
C25 C30A H30D . . 109.5 ?
C25 C30A H30E . . 109.5 ?
H30D C30A H30E . . 109.5 ?
C25 C30A H30F . . 109.5 ?
H30D C30A H30F . . 109.5 ?
H30E C30A H30F . . 109.5 ?
C35 C31 C32 . . 107.8(5) ?
C35 C31 C36 . . 126.3(5) ?
C32 C31 C36 . . 125.8(5) ?
C35 C31 Fe2 . . 70.8(3) ?
C32 C31 Fe2 . . 69.5(3) ?
C36 C31 Fe2 . . 127.7(4) ?
C33 C32 C31 . . 107.8(4) ?
C33 C32 C37 . . 125.8(4) ?
C31 C32 C37 . . 126.4(5) ?
C33 C32 Fe2 . . 70.4(3) ?
C31 C32 Fe2 . . 70.4(3) ?
C37 C32 Fe2 . . 127.0(4) ?
C32 C33 C34 . . 108.1(4) ?
C32 C33 C38 . . 126.0(5) ?
C34 C33 C38 . . 125.9(5) ?
C32 C33 Fe2 . . 69.8(3) ?
C34 C33 Fe2 . . 69.9(3) ?
C38 C33 Fe2 . . 127.5(3) ?
C35 C34 C33 . . 108.2(4) ?
C35 C34 C39 . . 127.3(5) ?
C33 C34 C39 . . 124.3(5) ?
C35 C34 Fe2 . . 71.2(3) ?
C33 C34 Fe2 . . 70.2(3) ?
C39 C34 Fe2 . . 127.5(4) ?
C34 C35 C31 . . 108.1(4) ?
C34 C35 C40 . . 125.9(5) ?
C31 C35 C40 . . 126.0(6) ?
C34 C35 Fe2 . . 69.4(3) ?
C31 C35 Fe2 . . 69.6(3) ?
C40 C35 Fe2 . . 128.5(4) ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C34 C39 H39A . . 109.5 ?
C34 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C34 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C35 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C35 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O1 C41 C54 . . 122.3(4) ?
O1 C41 C42 . . 117.5(4) ?
C54 C41 C42 . . 120.1(4) ?
C43 C42 C47 . . 117.9(4) ?
C43 C42 C41 . . 121.2(4) ?
C47 C42 C41 . . 120.9(4) ?
C44 C43 C42 . . 122.5(4) ?
C44 C43 H43 . . 118.7 ?
C42 C43 H43 . . 118.7 ?
C43 C44 C45 . . 119.3(5) ?
C43 C44 H44 . . 120.4 ?
C45 C44 H44 . . 120.4 ?
C46 C45 C44 . . 119.6(4) ?
C46 C45 H45 . . 120.2 ?
C44 C45 H45 . . 120.2 ?
C45 C46 C47 . . 122.4(4) ?
C45 C46 H46 . . 118.8 ?
C47 C46 H46 . . 118.8 ?
C46 C47 C42 . . 118.0(4) ?
C46 C47 C48 . . 123.4(4) ?
C42 C47 C48 . . 118.5(4) ?
C49 C48 C53 . . 118.5(4) ?
C49 C48 C47 . . 122.5(4) ?
C53 C48 C47 . . 119.0(4) ?
C50 C49 C48 . . 121.7(5) ?
C50 C49 H49 . . 119.1 ?
C48 C49 H49 . . 119.1 ?
C49 C50 C51 . . 120.2(5) ?
C49 C50 H50 . . 119.9 ?
C51 C50 H50 . . 119.9 ?
C52 C51 C50 . . 119.3(5) ?
C52 C51 H51 . . 120.3 ?
C50 C51 H51 . . 120.3 ?
C51 C52 C53 . . 121.7(5) ?
C51 C52 H52 . . 119.2 ?
C53 C52 H52 . . 119.2 ?
C52 C53 C48 . . 118.6(4) ?
C52 C53 C54 . . 120.3(4) ?
C48 C53 C54 . . 121.1(4) ?
O2 C54 C41 . . 120.4(4) ?
O2 C54 C53 . . 119.7(4) ?
C41 C54 C53 . . 119.7(4) ?
C62 C61 C66 . . 112.9(4) ?
C62 C61 B1 . . 125.9(4) ?
C66 C61 B1 . . 120.8(4) ?
F62 C62 C61 . . 122.1(4) ?
F62 C62 C63 . . 113.4(4) ?
C61 C62 C63 . . 124.5(4) ?
F63 C63 C64 . . 120.4(4) ?
F63 C63 C62 . . 120.7(4) ?
C64 C63 C62 . . 118.9(4) ?
F64 C64 C65 . . 121.7(4) ?
F64 C64 C63 . . 119.4(4) ?
C65 C64 C63 . . 118.9(4) ?
F65 C65 C66 . . 122.0(4) ?
F65 C65 C64 . . 117.9(4) ?
C66 C65 C64 . . 120.1(4) ?
C65 C66 F66 . . 115.2(4) ?
C65 C66 C61 . . 124.7(4) ?
F66 C66 C61 . . 120.1(4) ?
C72 C71 C76 . . 112.6(4) ?
C72 C71 B1 . . 119.7(4) ?
C76 C71 B1 . . 127.7(4) ?
F72 C72 C71 . . 118.8(4) ?
F72 C72 C73 . . 115.7(4) ?
C71 C72 C73 . . 125.5(4) ?
F73 C73 C74 . . 120.5(4) ?
F73 C73 C72 . . 120.6(4) ?
C74 C73 C72 . . 118.9(4) ?
F74 C74 C73 . . 120.7(4) ?
F74 C74 C75 . . 120.4(4) ?
C73 C74 C75 . . 118.9(4) ?
F75 C75 C74 . . 119.4(4) ?
F75 C75 C76 . . 120.6(4) ?
C74 C75 C76 . . 120.0(4) ?
F76 C76 C75 . . 114.7(4) ?
F76 C76 C71 . . 121.3(4) ?
C75 C76 C71 . . 124.0(4) ?
C86 C81 C82 . . 111.2(4) ?
C86 C81 B1 . . 129.7(4) ?
C82 C81 B1 . . 118.8(4) ?
F82 C82 C83 . . 114.5(4) ?
F82 C82 C81 . . 119.1(4) ?
C83 C82 C81 . . 126.3(4) ?
F83 C83 C84 . . 120.2(5) ?
F83 C83 C82 . . 121.6(5) ?
C84 C83 C82 . . 118.2(5) ?
C85 C84 F84 . . 120.3(5) ?
C85 C84 C83 . . 119.7(5) ?
F84 C84 C83 . . 120.0(5) ?
C84 C85 F85 . . 120.3(5) ?
C84 C85 C86 . . 119.7(5) ?
F85 C85 C86 . . 120.0(5) ?
F86 C86 C85 . . 115.2(4) ?
F86 C86 C81 . . 120.3(4) ?
C85 C86 C81 . . 124.5(5) ?
C96 C91 C92 . . 112.8(4) ?
C96 C91 B2 . . 128.8(4) ?
C92 C91 B2 . . 118.1(4) ?
F92 C92 C93 . . 115.8(4) ?
F92 C92 C91 . . 119.2(4) ?
C93 C92 C91 . . 124.9(5) ?
F93 C93 C94 . . 119.4(4) ?
F93 C93 C92 . . 121.0(5) ?
C94 C93 C92 . . 119.5(5) ?
F94 C94 C95 . . 121.3(5) ?
F94 C94 C93 . . 120.7(5) ?
C95 C94 C93 . . 118.0(4) ?
F95 C95 C96 . . 121.4(4) ?
F95 C95 C94 . . 118.5(4) ?
C96 C95 C94 . . 120.0(5) ?
F96 C96 C95 . . 114.3(4) ?
F96 C96 C91 . . 121.0(4) ?
C95 C96 C91 . . 124.7(4) ?
C102 C101 C106 . . 112.5(4) ?
C102 C101 B2 . . 119.9(4) ?
C106 C101 B2 . . 127.3(4) ?
F102 C102 C103 . . 116.2(4) ?
F102 C102 C101 . . 118.4(4) ?
C103 C102 C101 . . 125.4(5) ?
F103 C103 C104 . . 120.7(5) ?
F103 C103 C102 . . 120.1(5) ?
C104 C103 C102 . . 119.2(5) ?
F104 C104 C105 . . 120.5(5) ?
F104 C104 C103 . . 120.5(5) ?
C105 C104 C103 . . 119.1(5) ?
F105 C105 C104 . . 120.0(5) ?
F105 C105 C106 . . 119.5(5) ?
C104 C105 C106 . . 120.5(5) ?
F106 C106 C105 . . 115.9(5) ?
F106 C106 C101 . . 120.8(4) ?
C105 C106 C101 . . 123.3(5) ?
C112 C111 C116 . . 112.7(4) ?
C112 C111 B2 . . 127.8(4) ?
C116 C111 B2 . . 119.5(4) ?
F112 C112 C113 . . 115.2(4) ?
F112 C112 C111 . . 120.0(4) ?
C113 C112 C111 . . 124.8(4) ?
F113 C113 C112 . . 120.5(4) ?
F113 C113 C114 . . 120.0(4) ?
C112 C113 C114 . . 119.5(4) ?
F114 C114 C115 . . 121.2(4) ?
F114 C114 C113 . . 119.8(4) ?
C115 C114 C113 . . 118.9(4) ?
F115 C115 C114 . . 119.3(4) ?
F115 C115 C116 . . 120.6(4) ?
C114 C115 C116 . . 120.1(4) ?
F116 C116 C115 . . 116.9(4) ?
F116 C116 C111 . . 119.0(4) ?
C115 C116 C111 . . 124.1(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C41 O1 B1 C71 . . . . -158.6(4) ?
C41 O1 B1 C81 . . . . 89.6(5) ?
C41 O1 B1 C61 . . . . -36.4(5) ?
C54 O2 B2 C111 . . . . 2.3(6) ?
C54 O2 B2 C101 . . . . 128.5(4) ?
C54 O2 B2 C91 . . . . -120.3(4) ?
C5 C1 C2 C3 . . . . 0.2(5) ?
C6 C1 C2 C3 . . . . -178.5(4) ?
Fe1 C1 C2 C3 . . . . 59.5(3) ?
C5 C1 C2 C7 . . . . -179.9(4) ?
C6 C1 C2 C7 . . . . 1.4(7) ?
Fe1 C1 C2 C7 . . . . -120.6(5) ?
C5 C1 C2 Fe1 . . . . -59.3(3) ?
C6 C1 C2 Fe1 . . . . 122.0(5) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C7 C2 C3 C4 . . . . 179.9(4) ?
Fe1 C2 C3 C4 . . . . 60.2(3) ?
C1 C2 C3 C8 . . . . 176.8(5) ?
C7 C2 C3 C8 . . . . -3.0(8) ?
Fe1 C2 C3 C8 . . . . -122.8(5) ?
C1 C2 C3 Fe1 . . . . -60.4(3) ?
C7 C2 C3 Fe1 . . . . 119.7(5) ?
C2 C3 C4 C5 . . . . 0.2(5) ?
C8 C3 C4 C5 . . . . -177.0(4) ?
Fe1 C3 C4 C5 . . . . 60.8(3) ?
C2 C3 C4 C9 . . . . 179.2(4) ?
C8 C3 C4 C9 . . . . 2.1(8) ?
Fe1 C3 C4 C9 . . . . -120.1(5) ?
C2 C3 C4 Fe1 . . . . -60.6(3) ?
C8 C3 C4 Fe1 . . . . 122.2(5) ?
C2 C1 C5 C4 . . . . -0.1(5) ?
C6 C1 C5 C4 . . . . 178.6(4) ?
Fe1 C1 C5 C4 . . . . -59.7(3) ?
C2 C1 C5 C10 . . . . -179.4(4) ?
C6 C1 C5 C10 . . . . -0.7(8) ?
Fe1 C1 C5 C10 . . . . 121.0(5) ?
C2 C1 C5 Fe1 . . . . 59.7(3) ?
C6 C1 C5 Fe1 . . . . -121.6(4) ?
C3 C4 C5 C1 . . . . -0.1(5) ?
C9 C4 C5 C1 . . . . -179.1(4) ?
Fe1 C4 C5 C1 . . . . 60.4(3) ?
C3 C4 C5 C10 . . . . 179.2(4) ?
C9 C4 C5 C10 . . . . 0.2(8) ?
Fe1 C4 C5 C10 . . . . -120.2(5) ?
C3 C4 C5 Fe1 . . . . -60.5(3) ?
C9 C4 C5 Fe1 . . . . 120.4(5) ?
C15 C11 C12 C13 . . . . 0.5(5) ?
C16 C11 C12 C13 . . . . -176.8(4) ?
Fe1 C11 C12 C13 . . . . 60.7(3) ?
C15 C11 C12 C17 . . . . 178.0(4) ?
C16 C11 C12 C17 . . . . 0.6(8) ?
Fe1 C11 C12 C17 . . . . -121.9(5) ?
C15 C11 C12 Fe1 . . . . -60.2(3) ?
C16 C11 C12 Fe1 . . . . 122.5(5) ?
C11 C12 C13 C14 . . . . -0.2(5) ?
C17 C12 C13 C14 . . . . -177.7(4) ?
Fe1 C12 C13 C14 . . . . 59.6(3) ?
C11 C12 C13 C18 . . . . 177.3(5) ?
C17 C12 C13 C18 . . . . -0.1(8) ?
Fe1 C12 C13 C18 . . . . -122.8(5) ?
C11 C12 C13 Fe1 . . . . -59.9(3) ?
C17 C12 C13 Fe1 . . . . 122.7(5) ?
C12 C13 C14 C15 . . . . -0.2(5) ?
C18 C13 C14 C15 . . . . -177.7(4) ?
Fe1 C13 C14 C15 . . . . 59.1(3) ?
C12 C13 C14 C19 . . . . 176.2(4) ?
C18 C13 C14 C19 . . . . -1.3(7) ?
Fe1 C13 C14 C19 . . . . -124.5(4) ?
C12 C13 C14 Fe1 . . . . -59.2(3) ?
C18 C13 C14 Fe1 . . . . 123.2(5) ?
C12 C11 C15 C14 . . . . -0.6(5) ?
C16 C11 C15 C14 . . . . 176.8(4) ?
Fe1 C11 C15 C14 . . . . -60.9(3) ?
C12 C11 C15 C20 . . . . -176.0(5) ?
C16 C11 C15 C20 . . . . 1.3(8) ?
Fe1 C11 C15 C20 . . . . 123.7(5) ?
C12 C11 C15 Fe1 . . . . 60.3(3) ?
C16 C11 C15 Fe1 . . . . -122.3(5) ?
C13 C14 C15 C11 . . . . 0.5(5) ?
C19 C14 C15 C11 . . . . -175.9(4) ?
Fe1 C14 C15 C11 . . . . 60.4(3) ?
C13 C14 C15 C20 . . . . 176.0(4) ?
C19 C14 C15 C20 . . . . -0.4(7) ?
Fe1 C14 C15 C20 . . . . -124.1(5) ?
C13 C14 C15 Fe1 . . . . -59.9(3) ?
C19 C14 C15 Fe1 . . . . 123.7(4) ?
C25 C21 C22 C23 . . . . 1.2(7) ?
C26 C21 C22 C23 . . . . 176.4(13) ?
C26A C21 C22 C23 . . . . -167.6(18) ?
Fe2 C21 C22 C23 . . . . 60.8(4) ?
C25 C21 C22 C27 . . . . 175.0(13) ?
C26 C21 C22 C27 . . . . -10.(2) ?
Fe2 C21 C22 C27 . . . . -125.5(14) ?
C25 C21 C22 C27A . . . . -176.6(15) ?
C26A C21 C22 C27A . . . . 15.(3) ?
Fe2 C21 C22 C27A . . . . -117.1(15) ?
C25 C21 C22 Fe2 . . . . -59.5(4) ?
C26 C21 C22 Fe2 . . . . 115.6(13) ?
C26A C21 C22 Fe2 . . . . 131.6(18) ?
C21 C22 C23 C24 . . . . -0.8(7) ?
C27 C22 C23 C24 . . . . -175.3(11) ?
C27A C22 C23 C24 . . . . 176.(2) ?
Fe2 C22 C23 C24 . . . . 60.0(4) ?
C21 C22 C23 C28 . . . . 175.6(14) ?
C27 C22 C23 C28 . . . . 1.1(19) ?
Fe2 C22 C23 C28 . . . . -123.6(15) ?
C21 C22 C23 C28A . . . . -176.9(17) ?
C27A C22 C23 C28A . . . . 0.(3) ?
Fe2 C22 C23 C28A . . . . -116.1(17) ?
C21 C22 C23 Fe2 . . . . -60.8(4) ?
C27 C22 C23 Fe2 . . . . 124.7(12) ?
C27A C22 C23 Fe2 . . . . 116.(2) ?
C22 C23 C24 C25 . . . . 0.1(6) ?
C28 C23 C24 C25 . . . . -176.9(12) ?
C28A C23 C24 C25 . . . . 175.(2) ?
Fe2 C23 C24 C25 . . . . 59.9(4) ?
C22 C23 C24 C29A . . . . 178.9(12) ?
C28A C23 C24 C29A . . . . -6.(3) ?
Fe2 C23 C24 C29A . . . . -121.3(11) ?
C22 C23 C24 C29 . . . . 178.3(13) ?
C28 C23 C24 C29 . . . . 1.3(19) ?
Fe2 C23 C24 C29 . . . . -121.9(14) ?
C22 C23 C24 Fe2 . . . . -59.8(4) ?
C28 C23 C24 Fe2 . . . . 123.2(12) ?
C28A C23 C24 Fe2 . . . . 115.(2) ?
C22 C21 C25 C24 . . . . -1.2(6) ?
C26 C21 C25 C24 . . . . -176.2(13) ?
C26A C21 C25 C24 . . . . 168.3(17) ?
Fe2 C21 C25 C24 . . . . -61.1(4) ?
C22 C21 C25 C30 . . . . 178.5(14) ?
C26 C21 C25 C30 . . . . 3.5(18) ?
Fe2 C21 C25 C30 . . . . 118.7(14) ?
C22 C21 C25 C30A . . . . -168.(2) ?
C26A C21 C25 C30A . . . . 2.(3) ?
Fe2 C21 C25 C30A . . . . 132.(2) ?
C22 C21 C25 Fe2 . . . . 59.9(4) ?
C26 C21 C25 Fe2 . . . . -115.2(13) ?
C26A C21 C25 Fe2 . . . . -130.6(17) ?
C23 C24 C25 C21 . . . . 0.7(6) ?
C29A C24 C25 C21 . . . . -177.8(15) ?
C29 C24 C25 C21 . . . . -177.8(11) ?
Fe2 C24 C25 C21 . . . . 61.4(4) ?
C23 C24 C25 C30 . . . . -179.0(15) ?
C29 C24 C25 C30 . . . . 2.5(19) ?
Fe2 C24 C25 C30 . . . . -118.3(15) ?
C23 C24 C25 C30A . . . . 168.(2) ?
C29A C24 C25 C30A . . . . -11.(3) ?
Fe2 C24 C25 C30A . . . . -132.(2) ?
C23 C24 C25 Fe2 . . . . -60.7(4) ?
C29A C24 C25 Fe2 . . . . 120.8(15) ?
C29 C24 C25 Fe2 . . . . 120.8(11) ?
C35 C31 C32 C33 . . . . 0.1(6) ?
C36 C31 C32 C33 . . . . 176.9(5) ?
Fe2 C31 C32 C33 . . . . -60.7(3) ?
C35 C31 C32 C37 . . . . -177.1(5) ?
C36 C31 C32 C37 . . . . -0.3(9) ?
Fe2 C31 C32 C37 . . . . 122.1(5) ?
C35 C31 C32 Fe2 . . . . 60.8(4) ?
C36 C31 C32 Fe2 . . . . -122.4(6) ?
C31 C32 C33 C34 . . . . 1.0(6) ?
C37 C32 C33 C34 . . . . 178.2(5) ?
Fe2 C32 C33 C34 . . . . -59.7(4) ?
C31 C32 C33 C38 . . . . -177.0(5) ?
C37 C32 C33 C38 . . . . 0.2(8) ?
Fe2 C32 C33 C38 . . . . 122.3(5) ?
C31 C32 C33 Fe2 . . . . 60.7(4) ?
C37 C32 C33 Fe2 . . . . -122.1(5) ?
C32 C33 C34 C35 . . . . -1.7(6) ?
C38 C33 C34 C35 . . . . 176.3(5) ?
Fe2 C33 C34 C35 . . . . -61.3(4) ?
C32 C33 C34 C39 . . . . -177.9(5) ?
C38 C33 C34 C39 . . . . 0.2(8) ?
Fe2 C33 C34 C39 . . . . 122.5(5) ?
C32 C33 C34 Fe2 . . . . 59.6(3) ?
C38 C33 C34 Fe2 . . . . -122.3(5) ?
C33 C34 C35 C31 . . . . 1.7(6) ?
C39 C34 C35 C31 . . . . 177.8(5) ?
Fe2 C34 C35 C31 . . . . -59.0(4) ?
C33 C34 C35 C40 . . . . -176.0(5) ?
C39 C34 C35 C40 . . . . 0.0(9) ?
Fe2 C34 C35 C40 . . . . 123.2(6) ?
C33 C34 C35 Fe2 . . . . 60.7(4) ?
C39 C34 C35 Fe2 . . . . -123.2(6) ?
C32 C31 C35 C34 . . . . -1.1(6) ?
C36 C31 C35 C34 . . . . -178.0(5) ?
Fe2 C31 C35 C34 . . . . 58.9(4) ?
C32 C31 C35 C40 . . . . 176.7(5) ?
C36 C31 C35 C40 . . . . -0.2(9) ?
Fe2 C31 C35 C40 . . . . -123.4(6) ?
C32 C31 C35 Fe2 . . . . -60.0(4) ?
C36 C31 C35 Fe2 . . . . 123.2(6) ?
B1 O1 C41 C54 . . . . 88.4(5) ?
B1 O1 C41 C42 . . . . -93.2(5) ?
O1 C41 C42 C43 . . . . -7.4(6) ?
C54 C41 C42 C43 . . . . 171.1(4) ?
O1 C41 C42 C47 . . . . 173.8(4) ?
C54 C41 C42 C47 . . . . -7.8(6) ?
C47 C42 C43 C44 . . . . -5.8(6) ?
C41 C42 C43 C44 . . . . 175.3(4) ?
C42 C43 C44 C45 . . . . 2.0(7) ?
C43 C44 C45 C46 . . . . 2.1(7) ?
C44 C45 C46 C47 . . . . -2.2(7) ?
C45 C46 C47 C42 . . . . -1.7(7) ?
C45 C46 C47 C48 . . . . -179.1(4) ?
C43 C42 C47 C46 . . . . 5.5(6) ?
C41 C42 C47 C46 . . . . -175.7(4) ?
C43 C42 C47 C48 . . . . -177.0(4) ?
C41 C42 C47 C48 . . . . 1.9(6) ?
C46 C47 C48 C49 . . . . -1.1(7) ?
C42 C47 C48 C49 . . . . -178.5(4) ?
C46 C47 C48 C53 . . . . 178.9(4) ?
C42 C47 C48 C53 . . . . 1.5(6) ?
C53 C48 C49 C50 . . . . -2.0(7) ?
C47 C48 C49 C50 . . . . 178.0(4) ?
C48 C49 C50 C51 . . . . 0.8(8) ?
C49 C50 C51 C52 . . . . -0.2(8) ?
C50 C51 C52 C53 . . . . 0.8(7) ?
C51 C52 C53 C48 . . . . -2.0(7) ?
C51 C52 C53 C54 . . . . 179.8(4) ?
C49 C48 C53 C52 . . . . 2.6(6) ?
C47 C48 C53 C52 . . . . -177.5(4) ?
C49 C48 C53 C54 . . . . -179.3(4) ?
C47 C48 C53 C54 . . . . 0.7(6) ?
B2 O2 C54 C41 . . . . 116.3(5) ?
B2 O2 C54 C53 . . . . -68.6(5) ?
O1 C41 C54 O2 . . . . 3.4(6) ?
C42 C41 C54 O2 . . . . -175.0(4) ?
O1 C41 C54 C53 . . . . -171.7(4) ?
C42 C41 C54 C53 . . . . 9.9(6) ?
C52 C53 C54 O2 . . . . -3.5(6) ?
C48 C53 C54 O2 . . . . 178.4(4) ?
C52 C53 C54 C41 . . . . 171.6(4) ?
C48 C53 C54 C41 . . . . -6.5(6) ?
O1 B1 C61 C62 . . . . -109.0(5) ?
C71 B1 C61 C62 . . . . 11.1(6) ?
C81 B1 C61 C62 . . . . 126.9(5) ?
O1 B1 C61 C66 . . . . 63.9(5) ?
C71 B1 C61 C66 . . . . -175.9(4) ?
C81 B1 C61 C66 . . . . -60.1(5) ?
C66 C61 C62 F62 . . . . 176.8(4) ?
B1 C61 C62 F62 . . . . -9.8(7) ?
C66 C61 C62 C63 . . . . -2.1(6) ?
B1 C61 C62 C63 . . . . 171.3(4) ?
F62 C62 C63 F63 . . . . 0.8(6) ?
C61 C62 C63 F63 . . . . 179.8(4) ?
F62 C62 C63 C64 . . . . -178.0(4) ?
C61 C62 C63 C64 . . . . 1.0(7) ?
F63 C63 C64 F64 . . . . 2.3(7) ?
C62 C63 C64 F64 . . . . -179.0(4) ?
F63 C63 C64 C65 . . . . -178.9(4) ?
C62 C63 C64 C65 . . . . -0.1(7) ?
F64 C64 C65 F65 . . . . -0.4(7) ?
C63 C64 C65 F65 . . . . -179.3(4) ?
F64 C64 C65 C66 . . . . 179.4(4) ?
C63 C64 C65 C66 . . . . 0.6(7) ?
F65 C65 C66 F66 . . . . -3.6(6) ?
C64 C65 C66 F66 . . . . 176.6(4) ?
F65 C65 C66 C61 . . . . 177.8(4) ?
C64 C65 C66 C61 . . . . -2.0(7) ?
C62 C61 C66 C65 . . . . 2.7(7) ?
B1 C61 C66 C65 . . . . -171.1(4) ?
C62 C61 C66 F66 . . . . -175.9(4) ?
B1 C61 C66 F66 . . . . 10.3(6) ?
O1 B1 C71 C72 . . . . -176.2(4) ?
C81 B1 C71 C72 . . . . -59.5(5) ?
C61 B1 C71 C72 . . . . 62.9(5) ?
O1 B1 C71 C76 . . . . 1.4(6) ?
C81 B1 C71 C76 . . . . 118.2(5) ?
C61 B1 C71 C76 . . . . -119.5(5) ?
C76 C71 C72 F72 . . . . -178.5(4) ?
B1 C71 C72 F72 . . . . -0.4(6) ?
C76 C71 C72 C73 . . . . 3.8(7) ?
B1 C71 C72 C73 . . . . -178.2(4) ?
F72 C72 C73 F73 . . . . -1.1(6) ?
C71 C72 C73 F73 . . . . 176.6(4) ?
F72 C72 C73 C74 . . . . -178.9(4) ?
C71 C72 C73 C74 . . . . -1.1(7) ?
F73 C73 C74 F74 . . . . -0.4(6) ?
C72 C73 C74 F74 . . . . 177.4(4) ?
F73 C73 C74 C75 . . . . 179.8(4) ?
C72 C73 C74 C75 . . . . -2.5(7) ?
F74 C74 C75 F75 . . . . 2.2(6) ?
C73 C74 C75 F75 . . . . -177.9(4) ?
F74 C74 C75 C76 . . . . -176.9(4) ?
C73 C74 C75 C76 . . . . 2.9(7) ?
F75 C75 C76 F76 . . . . 1.6(6) ?
C74 C75 C76 F76 . . . . -179.3(4) ?
F75 C75 C76 C71 . . . . -179.0(4) ?
C74 C75 C76 C71 . . . . 0.1(7) ?
C72 C71 C76 F76 . . . . 176.1(4) ?
B1 C71 C76 F76 . . . . -1.8(7) ?
C72 C71 C76 C75 . . . . -3.3(7) ?
B1 C71 C76 C75 . . . . 178.9(4) ?
O1 B1 C81 C86 . . . . -129.5(5) ?
C71 B1 C81 C86 . . . . 115.2(5) ?
C61 B1 C81 C86 . . . . -5.8(7) ?
O1 B1 C81 C82 . . . . 56.9(5) ?
C71 B1 C81 C82 . . . . -58.4(5) ?
C61 B1 C81 C82 . . . . -179.4(4) ?
C86 C81 C82 F82 . . . . -177.5(4) ?
B1 C81 C82 F82 . . . . -2.8(6) ?
C86 C81 C82 C83 . . . . 3.8(7) ?
B1 C81 C82 C83 . . . . 178.6(5) ?
F82 C82 C83 F83 . . . . 2.2(7) ?
C81 C82 C83 F83 . . . . -179.1(5) ?
F82 C82 C83 C84 . . . . -178.8(5) ?
C81 C82 C83 C84 . . . . 0.0(8) ?
F83 C83 C84 C85 . . . . 176.6(5) ?
C82 C83 C84 C85 . . . . -2.4(8) ?
F83 C83 C84 F84 . . . . -0.9(8) ?
C82 C83 C84 F84 . . . . -180.0(5) ?
F84 C84 C85 F85 . . . . 0.7(8) ?
C83 C84 C85 F85 . . . . -176.8(5) ?
F84 C84 C85 C86 . . . . 178.3(5) ?
C83 C84 C85 C86 . . . . 0.8(8) ?
C84 C85 C86 F86 . . . . -176.5(5) ?
F85 C85 C86 F86 . . . . 1.1(7) ?
C84 C85 C86 C81 . . . . 3.7(8) ?
F85 C85 C86 C81 . . . . -178.8(4) ?
C82 C81 C86 F86 . . . . 174.5(4) ?
B1 C81 C86 F86 . . . . 0.5(7) ?
C82 C81 C86 C85 . . . . -5.6(7) ?
B1 C81 C86 C85 . . . . -179.6(5) ?
O2 B2 C91 C96 . . . . 136.8(5) ?
C111 B2 C91 C96 . . . . 14.5(6) ?
C101 B2 C91 C96 . . . . -106.1(5) ?
O2 B2 C91 C92 . . . . -49.2(5) ?
C111 B2 C91 C92 . . . . -171.5(4) ?
C101 B2 C91 C92 . . . . 67.9(5) ?
C96 C91 C92 F92 . . . . 174.1(4) ?
B2 C91 C92 F92 . . . . -0.8(6) ?
C96 C91 C92 C93 . . . . -2.1(7) ?
B2 C91 C92 C93 . . . . -177.0(4) ?
F92 C92 C93 F93 . . . . 2.2(6) ?
C91 C92 C93 F93 . . . . 178.6(4) ?
F92 C92 C93 C94 . . . . -175.8(4) ?
C91 C92 C93 C94 . . . . 0.6(7) ?
F93 C93 C94 F94 . . . . 1.6(7) ?
C92 C93 C94 F94 . . . . 179.6(4) ?
F93 C93 C94 C95 . . . . -177.4(4) ?
C92 C93 C94 C95 . . . . 0.6(7) ?
F94 C94 C95 F95 . . . . -0.3(7) ?
C93 C94 C95 F95 . . . . 178.8(4) ?
F94 C94 C95 C96 . . . . -179.2(4) ?
C93 C94 C95 C96 . . . . -0.2(7) ?
F95 C95 C96 F96 . . . . -0.7(6) ?
C94 C95 C96 F96 . . . . 178.2(4) ?
F95 C95 C96 C91 . . . . 179.5(4) ?
C94 C95 C96 C91 . . . . -1.6(7) ?
C92 C91 C96 F96 . . . . -177.1(4) ?
B2 C91 C96 F96 . . . . -2.9(7) ?
C92 C91 C96 C95 . . . . 2.6(7) ?
B2 C91 C96 C95 . . . . 176.8(4) ?
O2 B2 C101 C102 . . . . 176.7(4) ?
C111 B2 C101 C102 . . . . -58.2(6) ?
C91 B2 C101 C102 . . . . 61.3(5) ?
O2 B2 C101 C106 . . . . 2.9(7) ?
C111 B2 C101 C106 . . . . 128.0(5) ?
C91 B2 C101 C106 . . . . -112.5(5) ?
C106 C101 C102 F102 . . . . 179.5(4) ?
B2 C101 C102 F102 . . . . 4.8(6) ?
C106 C101 C102 C103 . . . . 0.5(7) ?
B2 C101 C102 C103 . . . . -174.2(4) ?
F102 C102 C103 F103 . . . . 0.0(7) ?
C101 C102 C103 F103 . . . . 179.0(4) ?
F102 C102 C103 C104 . . . . 179.9(4) ?
C101 C102 C103 C104 . . . . -1.1(8) ?
F103 C103 C104 F104 . . . . 1.2(8) ?
C102 C103 C104 F104 . . . . -178.8(4) ?
F103 C103 C104 C105 . . . . -179.6(5) ?
C102 C103 C104 C105 . . . . 0.4(8) ?
F104 C104 C105 F105 . . . . 0.1(8) ?
C103 C104 C105 F105 . . . . -179.1(5) ?
F104 C104 C105 C106 . . . . 179.9(5) ?
C103 C104 C105 C106 . . . . 0.7(8) ?
F105 C105 C106 F106 . . . . -0.1(7) ?
C104 C105 C106 F106 . . . . -179.9(5) ?
F105 C105 C106 C101 . . . . 178.4(5) ?
C104 C105 C106 C101 . . . . -1.4(8) ?
C102 C101 C106 F106 . . . . 179.2(4) ?
B2 C101 C106 F106 . . . . -6.6(7) ?
C102 C101 C106 C105 . . . . 0.8(7) ?
B2 C101 C106 C105 . . . . 175.0(5) ?
O2 B2 C111 C112 . . . . 110.6(5) ?
C101 B2 C111 C112 . . . . -14.5(6) ?
C91 B2 C111 C112 . . . . -128.4(5) ?
O2 B2 C111 C116 . . . . -65.2(5) ?
C101 B2 C111 C116 . . . . 169.7(4) ?
C91 B2 C111 C116 . . . . 55.7(5) ?
C116 C111 C112 F112 . . . . 177.9(4) ?
B2 C111 C112 F112 . . . . 1.9(7) ?
C116 C111 C112 C113 . . . . -1.1(7) ?
B2 C111 C112 C113 . . . . -177.1(4) ?
F112 C112 C113 F113 . . . . 0.9(6) ?
C111 C112 C113 F113 . . . . 179.9(4) ?
F112 C112 C113 C114 . . . . -178.4(4) ?
C111 C112 C113 C114 . . . . 0.7(7) ?
F113 C113 C114 F114 . . . . -0.9(7) ?
C112 C113 C114 F114 . . . . 178.4(4) ?
F113 C113 C114 C115 . . . . -179.2(4) ?
C112 C113 C114 C115 . . . . 0.1(7) ?
F114 C114 C115 F115 . . . . 1.2(7) ?
C113 C114 C115 F115 . . . . 179.6(4) ?
F114 C114 C115 C116 . . . . -178.5(4) ?
C113 C114 C115 C116 . . . . -0.2(7) ?
F115 C115 C116 F116 . . . . 1.6(6) ?
C114 C115 C116 F116 . . . . -178.6(4) ?
F115 C115 C116 C111 . . . . 179.9(4) ?
C114 C115 C116 C111 . . . . -0.3(7) ?
C112 C111 C116 F116 . . . . 179.2(4) ?
B2 C111 C116 F116 . . . . -4.4(6) ?
C112 C111 C116 C115 . . . . 0.9(6) ?
B2 C111 C116 C115 . . . . 177.3(4) ?



#=============================================================================
#  end of cif data for "erk8998"  (compound 14c)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
