# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'D W Stephan'
'Alan Lough'
'Alberto Ramos'

_publ_contact_author_name        'D W Stephan'
_publ_contact_author_email       DSTEPHAN@CHEM.UTORONTO.CA

_publ_section_title              
;
Activation of H2 by Frustrated Lewis Pairs Derived
from Mono- and Bis-Phosphinoferrocenes and B(C6F5)3
;

# Attachment 'CIF.cif'

data_k08177
_database_code_depnum_ccdc_archive 'CCDC 707707'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C48 H48 Fe P, C18 H B F15'
_chemical_formula_sum            'C66 H49 B F15 Fe P'
_chemical_formula_weight         1224.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.9830(2)
_cell_length_b                   21.9410(4)
_cell_length_c                   22.8040(4)
_cell_angle_alpha                71.3220(11)
_cell_angle_beta                 84.4670(11)
_cell_angle_gamma                80.923(1)
_cell_volume                     5601.96(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    71631
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.390
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71631
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.50
_reflns_number_total             25496
_reflns_number_gt                15582
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0746P)^2^+3.5657P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25496
_refine_ls_number_parameters     1663
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.35898(3) 0.20400(2) 0.426995(19) 0.02529(11) Uani 1 1 d . . .
P1A P 0.39279(7) 0.36584(4) 0.44119(4) 0.03028(19) Uani 1 1 d . . .
H1P H 0.355(3) 0.3592(18) 0.5027(17) 0.055(11) Uiso 1 1 d . . .
C1A C 0.3480(2) 0.30228(14) 0.41994(14) 0.0289(7) Uani 1 1 d . . .
C2A C 0.3598(3) 0.29368(15) 0.35933(15) 0.0327(7) Uani 1 1 d . . .
H2AA H 0.4218 0.3070 0.3272 0.039 Uiso 1 1 calc R . .
C3A C 0.2667(3) 0.26394(15) 0.35320(15) 0.0354(7) Uani 1 1 d . . .
H3AA H 0.2521 0.2525 0.3158 0.043 Uiso 1 1 calc R . .
C4A C 0.1984(3) 0.25265(15) 0.40874(17) 0.0380(8) Uani 1 1 d . . .
H4AA H 0.1271 0.2323 0.4171 0.046 Uiso 1 1 calc R . .
C5A C 0.2477(3) 0.27537(14) 0.45037(15) 0.0325(7) Uani 1 1 d . . .
H5AA H 0.2173 0.2739 0.4931 0.039 Uiso 1 1 calc R . .
C6A C 0.4786(2) 0.13372(14) 0.40500(13) 0.0260(6) Uani 1 1 d . . .
C7A C 0.3672(2) 0.11430(14) 0.41398(13) 0.0262(6) Uani 1 1 d . . .
C8A C 0.3260(2) 0.11107(14) 0.47615(13) 0.0251(6) Uani 1 1 d . . .
C9A C 0.4096(2) 0.12997(14) 0.50499(13) 0.0258(6) Uani 1 1 d . . .
C10A C 0.5065(2) 0.14203(13) 0.46174(13) 0.0251(6) Uani 1 1 d . . .
C11A C 0.3082(3) 0.44293(15) 0.39803(16) 0.0376(8) Uani 1 1 d . . .
C12A C 0.3512(3) 0.46568(17) 0.32990(16) 0.0487(9) Uani 1 1 d . . .
H12A H 0.3059 0.5066 0.3081 0.073 Uiso 1 1 calc R . .
H12B H 0.3445 0.4327 0.3104 0.073 Uiso 1 1 calc R . .
H12C H 0.4307 0.4723 0.3277 0.073 Uiso 1 1 calc R . .
C13A C 0.1852(3) 0.42884(18) 0.4032(2) 0.0512(10) Uani 1 1 d . . .
H13A H 0.1367 0.4684 0.3813 0.077 Uiso 1 1 calc R . .
H13B H 0.1595 0.4144 0.4470 0.077 Uiso 1 1 calc R . .
H13C H 0.1811 0.3948 0.3846 0.077 Uiso 1 1 calc R . .
C14A C 0.3119(3) 0.49540(16) 0.42913(18) 0.0476(9) Uani 1 1 d . . .
H14A H 0.2669 0.5359 0.4060 0.071 Uiso 1 1 calc R . .
H14B H 0.3904 0.5028 0.4293 0.071 Uiso 1 1 calc R . .
H14C H 0.2805 0.4809 0.4719 0.071 Uiso 1 1 calc R . .
C15A C 0.5468(3) 0.36500(16) 0.44056(16) 0.0378(8) Uani 1 1 d . . .
C16A C 0.6010(3) 0.35396(18) 0.38064(17) 0.0455(9) Uani 1 1 d . . .
H16A H 0.6831 0.3536 0.3799 0.068 Uiso 1 1 calc R . .
H16B H 0.5698 0.3890 0.3450 0.068 Uiso 1 1 calc R . .
H16C H 0.5851 0.3122 0.3786 0.068 Uiso 1 1 calc R . .
C17A C 0.5765(3) 0.42887(19) 0.4459(2) 0.0571(11) Uani 1 1 d . . .
H17A H 0.6589 0.4268 0.4452 0.086 Uiso 1 1 calc R . .
H17B H 0.5430 0.4351 0.4848 0.086 Uiso 1 1 calc R . .
H17C H 0.5465 0.4653 0.4109 0.086 Uiso 1 1 calc R . .
C18A C 0.5877(3) 0.30918(17) 0.49754(16) 0.0411(8) Uani 1 1 d . . .
H18A H 0.6697 0.3065 0.4995 0.062 Uiso 1 1 calc R . .
H18B H 0.5694 0.2683 0.4946 0.062 Uiso 1 1 calc R . .
H18C H 0.5500 0.3170 0.5350 0.062 Uiso 1 1 calc R . .
C21A C 0.6178(2) 0.15398(14) 0.47535(13) 0.0258(6) Uani 1 1 d . . .
C22A C 0.6871(3) 0.19126(14) 0.42948(14) 0.0285(7) Uani 1 1 d . . .
H22A H 0.6625 0.2096 0.3884 0.034 Uiso 1 1 calc R . .
C23A C 0.7918(3) 0.20196(16) 0.44313(15) 0.0350(7) Uani 1 1 d . . .
H23A H 0.8380 0.2271 0.4112 0.042 Uiso 1 1 calc R . .
C24A C 0.8286(3) 0.17654(17) 0.50229(16) 0.0390(8) Uani 1 1 d . . .
H24A H 0.8986 0.1855 0.5118 0.047 Uiso 1 1 calc R . .
C25A C 0.7631(3) 0.13782(17) 0.54802(16) 0.0381(8) Uani 1 1 d . . .
H25A H 0.7895 0.1189 0.5887 0.046 Uiso 1 1 calc R . .
C26A C 0.6591(2) 0.12643(15) 0.53491(14) 0.0310(7) Uani 1 1 d . . .
H26A H 0.6152 0.0996 0.5668 0.037 Uiso 1 1 calc R . .
C31A C 0.4011(2) 0.12846(14) 0.57088(13) 0.0265(6) Uani 1 1 d . . .
C32A C 0.3918(3) 0.07019(16) 0.61752(14) 0.0322(7) Uani 1 1 d . . .
H32A H 0.3859 0.0324 0.6068 0.039 Uiso 1 1 calc R . .
C33A C 0.3910(3) 0.06638(18) 0.67933(15) 0.0403(8) Uani 1 1 d . . .
H33A H 0.3856 0.0260 0.7107 0.048 Uiso 1 1 calc R . .
C34A C 0.3981(3) 0.1211(2) 0.69553(16) 0.0458(9) Uani 1 1 d . . .
H34A H 0.3989 0.1184 0.7379 0.055 Uiso 1 1 calc R . .
C35A C 0.4040(3) 0.17941(19) 0.65011(17) 0.0453(9) Uani 1 1 d . . .
H35A H 0.4073 0.2173 0.6612 0.054 Uiso 1 1 calc R . .
C36A C 0.4054(3) 0.18344(16) 0.58803(15) 0.0358(8) Uani 1 1 d . . .
H36A H 0.4093 0.2241 0.5570 0.043 Uiso 1 1 calc R . .
C41A C 0.2222(2) 0.08417(14) 0.50804(13) 0.0264(6) Uani 1 1 d . . .
C42A C 0.1496(2) 0.11459(15) 0.54477(14) 0.0302(7) Uani 1 1 d . . .
H42A H 0.1615 0.1557 0.5466 0.036 Uiso 1 1 calc R . .
C43A C 0.0596(3) 0.08454(17) 0.57876(15) 0.0377(8) Uani 1 1 d . . .
H43A H 0.0101 0.1054 0.6038 0.045 Uiso 1 1 calc R . .
C44A C 0.0414(3) 0.02469(17) 0.57655(16) 0.0407(8) Uani 1 1 d . . .
H44A H -0.0204 0.0046 0.5998 0.049 Uiso 1 1 calc R . .
C45A C 0.1137(3) -0.00591(16) 0.54027(16) 0.0379(8) Uani 1 1 d . . .
H45A H 0.1016 -0.0471 0.5387 0.045 Uiso 1 1 calc R . .
C46A C 0.2036(3) 0.02358(15) 0.50619(14) 0.0304(7) Uani 1 1 d . . .
H46A H 0.2530 0.0024 0.4814 0.037 Uiso 1 1 calc R . .
C51A C 0.3080(3) 0.09491(15) 0.36960(13) 0.0286(7) Uani 1 1 d . . .
C52A C 0.3670(3) 0.05002(16) 0.34187(15) 0.0374(8) Uani 1 1 d . . .
H52A H 0.4451 0.0358 0.3486 0.045 Uiso 1 1 calc R . .
C53A C 0.3119(3) 0.02600(19) 0.30443(16) 0.0465(9) Uani 1 1 d . . .
H53A H 0.3525 -0.0050 0.2865 0.056 Uiso 1 1 calc R . .
C54A C 0.1997(3) 0.04696(18) 0.29344(16) 0.0455(9) Uani 1 1 d . . .
H54A H 0.1627 0.0310 0.2675 0.055 Uiso 1 1 calc R . .
C55A C 0.1410(3) 0.09134(17) 0.32027(16) 0.0415(8) Uani 1 1 d . . .
H55A H 0.0632 0.1059 0.3127 0.050 Uiso 1 1 calc R . .
C56A C 0.1943(3) 0.11506(16) 0.35821(15) 0.0347(7) Uani 1 1 d . . .
H56A H 0.1524 0.1454 0.3766 0.042 Uiso 1 1 calc R . .
C61A C 0.5552(2) 0.13554(14) 0.34927(13) 0.0275(6) Uani 1 1 d . . .
C62A C 0.5237(3) 0.17203(17) 0.28958(14) 0.0377(8) Uani 1 1 d . . .
H62A H 0.4525 0.1987 0.2836 0.045 Uiso 1 1 calc R . .
C63A C 0.5958(3) 0.16958(18) 0.23891(16) 0.0451(9) Uani 1 1 d . . .
H63A H 0.5736 0.1943 0.1983 0.054 Uiso 1 1 calc R . .
C64A C 0.6998(3) 0.13141(18) 0.24697(17) 0.0462(9) Uani 1 1 d . . .
H64A H 0.7493 0.1305 0.2120 0.055 Uiso 1 1 calc R . .
C65A C 0.7320(3) 0.09461(17) 0.30554(16) 0.0385(8) Uani 1 1 d . . .
H65A H 0.8033 0.0680 0.3110 0.046 Uiso 1 1 calc R . .
C66A C 0.6600(3) 0.09649(15) 0.35656(15) 0.0312(7) Uani 1 1 d . . .
H66A H 0.6823 0.0709 0.3969 0.037 Uiso 1 1 calc R . .
Fe1B Fe 0.11815(3) 0.79208(2) 0.088971(19) 0.02621(11) Uani 1 1 d . . .
P1B P 0.10807(7) 0.63069(4) 0.06734(4) 0.0351(2) Uani 1 1 d . . .
H2P H 0.161(3) 0.6431(16) 0.0144(15) 0.044(9) Uiso 1 1 d . . .
C1B C 0.1328(3) 0.69300(15) 0.09715(15) 0.0313(7) Uani 1 1 d . . .
C2B C 0.0842(3) 0.70465(15) 0.15367(14) 0.0340(7) Uani 1 1 d . . .
H2BA H 0.0084 0.6945 0.1736 0.041 Uiso 1 1 calc R . .
C3B C 0.1621(3) 0.73239(16) 0.17593(16) 0.0410(8) Uani 1 1 d . . .
H3BA H 0.1511 0.7451 0.2147 0.049 Uiso 1 1 calc R . .
C4B C 0.2590(3) 0.73946(15) 0.13470(17) 0.0413(8) Uani 1 1 d . . .
H4BA H 0.3281 0.7572 0.1396 0.050 Uiso 1 1 calc R . .
C5B C 0.2404(3) 0.71689(15) 0.08516(17) 0.0374(8) Uani 1 1 d . . .
H5BA H 0.2944 0.7158 0.0491 0.045 Uiso 1 1 calc R . .
C6B C 0.0390(2) 0.87616(14) 0.10567(13) 0.0272(6) Uani 1 1 d . . .
C7B C 0.1514(2) 0.88431(14) 0.07868(13) 0.0262(6) Uani 1 1 d . . .
C8B C 0.1579(2) 0.87428(14) 0.01882(14) 0.0271(6) Uani 1 1 d . . .
C9B C 0.0495(2) 0.85942(14) 0.00965(13) 0.0253(6) Uani 1 1 d . . .
C10B C -0.0248(2) 0.86094(14) 0.06274(13) 0.0261(6) Uani 1 1 d . . .
C11B C 0.1829(3) 0.55267(17) 0.11544(19) 0.0473(9) Uani 1 1 d . . .
C12B C 0.1141(4) 0.52436(19) 0.17516(18) 0.0600(11) Uani 1 1 d . . .
H12D H 0.1552 0.4831 0.1996 0.090 Uiso 1 1 calc R . .
H12E H 0.0408 0.5169 0.1651 0.090 Uiso 1 1 calc R . .
H12F H 0.1021 0.5549 0.1992 0.090 Uiso 1 1 calc R . .
C13B C 0.2976(4) 0.5661(2) 0.1300(3) 0.104(2) Uani 1 1 d . . .
H13D H 0.3395 0.5257 0.1552 0.157 Uiso 1 1 calc R . .
H13E H 0.2850 0.5978 0.1528 0.157 Uiso 1 1 calc R . .
H13F H 0.3413 0.5835 0.0912 0.157 Uiso 1 1 calc R . .
C14B C 0.2049(4) 0.5042(2) 0.0781(2) 0.0759(15) Uani 1 1 d . . .
H14D H 0.2445 0.4630 0.1035 0.114 Uiso 1 1 calc R . .
H14E H 0.2515 0.5219 0.0405 0.114 Uiso 1 1 calc R . .
H14F H 0.1326 0.4969 0.0666 0.114 Uiso 1 1 calc R . .
C15B C -0.0400(3) 0.63056(17) 0.05212(17) 0.0434(9) Uani 1 1 d . . .
C16B C -0.1193(3) 0.6391(2) 0.1061(2) 0.0604(11) Uani 1 1 d . . .
H16D H -0.1973 0.6384 0.0972 0.091 Uiso 1 1 calc R . .
H16E H -0.1131 0.6807 0.1121 0.091 Uiso 1 1 calc R . .
H16F H -0.0984 0.6036 0.1439 0.091 Uiso 1 1 calc R . .
C17B C -0.0559(5) 0.5678(2) 0.0396(3) 0.0869(17) Uani 1 1 d . . .
H17D H -0.1355 0.5692 0.0318 0.130 Uiso 1 1 calc R . .
H17E H -0.0342 0.5304 0.0758 0.130 Uiso 1 1 calc R . .
H17F H -0.0083 0.5637 0.0033 0.130 Uiso 1 1 calc R . .
C18B C -0.0662(4) 0.68702(19) -0.00718(17) 0.0549(10) Uani 1 1 d . . .
H18D H -0.1445 0.6890 -0.0176 0.082 Uiso 1 1 calc R . .
H18E H -0.0146 0.6803 -0.0413 0.082 Uiso 1 1 calc R . .
H18F H -0.0565 0.7278 -0.0006 0.082 Uiso 1 1 calc R . .
C21B C -0.1492(2) 0.86108(15) 0.06881(13) 0.0277(6) Uani 1 1 d . . .
C22B C -0.2016(3) 0.81407(17) 0.05780(16) 0.0390(8) Uani 1 1 d . . .
H22B H -0.1566 0.7783 0.0485 0.047 Uiso 1 1 calc R . .
C23B C -0.3186(3) 0.81832(18) 0.06018(17) 0.0437(9) Uani 1 1 d . . .
H23B H -0.3531 0.7859 0.0521 0.052 Uiso 1 1 calc R . .
C24B C -0.3848(3) 0.86968(17) 0.07420(16) 0.0396(8) Uani 1 1 d . . .
H24B H -0.4649 0.8724 0.0764 0.048 Uiso 1 1 calc R . .
C25B C -0.3346(3) 0.91673(17) 0.08501(16) 0.0396(8) Uani 1 1 d . . .
H25B H -0.3799 0.9525 0.0942 0.047 Uiso 1 1 calc R . .
C26B C -0.2176(3) 0.91226(16) 0.08255(15) 0.0337(7) Uani 1 1 d . . .
H26B H -0.1837 0.9450 0.0904 0.040 Uiso 1 1 calc R . .
C31B C 0.0195(3) 0.84933(14) -0.04795(13) 0.0276(6) Uani 1 1 d . . .
C32B C -0.0811(3) 0.88165(16) -0.07606(14) 0.0344(7) Uani 1 1 d . . .
H32B H -0.1309 0.9094 -0.0577 0.041 Uiso 1 1 calc R . .
C33B C -0.1088(3) 0.87341(18) -0.13082(16) 0.0448(9) Uani 1 1 d . . .
H33B H -0.1778 0.8950 -0.1494 0.054 Uiso 1 1 calc R . .
C34B C -0.0355(3) 0.83367(19) -0.15803(16) 0.0479(9) Uani 1 1 d . . .
H34B H -0.0547 0.8276 -0.1950 0.057 Uiso 1 1 calc R . .
C35B C 0.0655(3) 0.80283(17) -0.13157(15) 0.0400(8) Uani 1 1 d . . .
H35B H 0.1165 0.7766 -0.1511 0.048 Uiso 1 1 calc R . .
C36B C 0.0926(3) 0.81005(15) -0.07676(14) 0.0307(7) Uani 1 1 d . . .
H36B H 0.1616 0.7880 -0.0585 0.037 Uiso 1 1 calc R . .
C41B C 0.2538(2) 0.88522(15) -0.02770(14) 0.0288(7) Uani 1 1 d . . .
C42B C 0.2329(3) 0.92560(15) -0.08755(14) 0.0342(7) Uani 1 1 d . . .
H42B H 0.1576 0.9448 -0.0978 0.041 Uiso 1 1 calc R . .
C43B C 0.3200(3) 0.93846(18) -0.13271(17) 0.0455(9) Uani 1 1 d . . .
H43B H 0.3046 0.9663 -0.1734 0.055 Uiso 1 1 calc R . .
C44B C 0.4302(3) 0.91022(19) -0.11783(19) 0.0495(10) Uani 1 1 d . . .
H44B H 0.4900 0.9179 -0.1487 0.059 Uiso 1 1 calc R . .
C45B C 0.4525(3) 0.87119(18) -0.05847(18) 0.0446(9) Uani 1 1 d . . .
H45B H 0.5280 0.8527 -0.0481 0.053 Uiso 1 1 calc R . .
C46B C 0.3649(3) 0.85873(16) -0.01375(16) 0.0366(8) Uani 1 1 d . . .
H46B H 0.3811 0.8316 0.0271 0.044 Uiso 1 1 calc R . .
C51B C 0.2394(2) 0.90716(15) 0.10562(14) 0.0279(7) Uani 1 1 d . . .
C52B C 0.2889(3) 0.96142(15) 0.06983(15) 0.0310(7) Uani 1 1 d . . .
H52B H 0.2714 0.9810 0.0276 0.037 Uiso 1 1 calc R . .
C53B C 0.3633(3) 0.98711(16) 0.09534(16) 0.0364(8) Uani 1 1 d . . .
H53B H 0.3960 1.0244 0.0706 0.044 Uiso 1 1 calc R . .
C54B C 0.3904(3) 0.95877(17) 0.15660(16) 0.0393(8) Uani 1 1 d . . .
H54B H 0.4419 0.9763 0.1739 0.047 Uiso 1 1 calc R . .
C55B C 0.3423(3) 0.90482(17) 0.19269(16) 0.0386(8) Uani 1 1 d . . .
H55B H 0.3611 0.8850 0.2347 0.046 Uiso 1 1 calc R . .
C56B C 0.2663(3) 0.87970(16) 0.16736(15) 0.0355(7) Uani 1 1 d . . .
H56B H 0.2322 0.8432 0.1926 0.043 Uiso 1 1 calc R . .
C61B C -0.0065(2) 0.88803(16) 0.16418(14) 0.0305(7) Uani 1 1 d . . .
C62B C -0.0649(3) 0.84356(18) 0.20952(15) 0.0410(8) Uani 1 1 d . . .
H62B H -0.0715 0.8029 0.2046 0.049 Uiso 1 1 calc R . .
C63B C -0.1134(3) 0.8586(2) 0.26193(17) 0.0553(11) Uani 1 1 d . . .
H63B H -0.1524 0.8280 0.2930 0.066 Uiso 1 1 calc R . .
C64B C -0.1049(3) 0.9185(2) 0.26884(18) 0.0594(12) Uani 1 1 d . . .
H64B H -0.1393 0.9289 0.3044 0.071 Uiso 1 1 calc R . .
C65B C -0.0472(3) 0.9624(2) 0.22469(18) 0.0518(10) Uani 1 1 d . . .
H65B H -0.0415 1.0032 0.2295 0.062 Uiso 1 1 calc R . .
C66B C 0.0031(3) 0.94704(17) 0.17270(16) 0.0379(8) Uani 1 1 d . . .
H66B H 0.0446 0.9772 0.1426 0.046 Uiso 1 1 calc R . .
B1A B 0.1583(4) 0.4105(2) 0.61993(17) 0.0371(12) Uani 0.722(2) 1 d PD A 1
H1A H 0.1809 0.4176 0.5751 0.044 Uiso 0.722(2) 1 calc PR A 1
F1A F 0.1456(3) 0.44297(13) 0.73517(12) 0.0509(8) Uani 0.722(2) 1 d PD A 1
F2A F 0.0994(3) 0.56149(15) 0.74638(14) 0.0598(9) Uani 0.722(2) 1 d PD A 1
F3A F 0.0566(3) 0.66670(15) 0.64483(16) 0.0565(8) Uani 0.722(2) 1 d PD A 1
F4A F 0.0597(3) 0.65255(17) 0.53065(16) 0.0634(10) Uani 0.722(2) 1 d PD A 1
F5A F 0.1025(3) 0.53308(14) 0.51890(12) 0.0552(8) Uani 0.722(2) 1 d PD A 1
F6A F 0.1663(2) 0.30717(15) 0.74513(13) 0.0533(8) Uani 0.722(2) 1 d PD A 1
F7A F 0.3530(3) 0.24227(16) 0.80132(13) 0.0663(10) Uani 0.722(2) 1 d PD A 1
F8A F 0.5631(3) 0.26649(15) 0.74797(17) 0.0620(9) Uani 0.722(2) 1 d PD A 1
F9A F 0.5781(3) 0.3582(3) 0.6341(2) 0.0581(12) Uani 0.722(2) 1 d PD A 1
F10A F 0.3928(3) 0.42245(12) 0.57669(13) 0.0430(7) Uani 0.722(2) 1 d PD A 1
F11A F 0.1568(3) 0.29684(16) 0.58072(15) 0.0607(9) Uani 0.722(2) 1 d PD A 1
F12A F -0.0127(3) 0.22830(16) 0.59362(18) 0.0715(11) Uani 0.722(2) 1 d PD A 1
F13A F -0.2119(3) 0.25718(15) 0.6536(2) 0.0702(11) Uani 0.722(2) 1 d PD A 1
F14A F -0.2372(2) 0.35976(16) 0.69962(17) 0.0443(7) Uani 0.722(2) 1 d PD A 1
F15A F -0.0685(2) 0.42682(13) 0.69085(15) 0.0385(7) Uani 0.722(2) 1 d PD A 1
C71A C 0.1272(3) 0.48340(13) 0.62575(17) 0.0387(13) Uani 0.722(2) 1 d PGD A 1
C72A C 0.1265(3) 0.49114(13) 0.68394(14) 0.0385(11) Uani 0.722(2) 1 d PGD A 1
C73A C 0.1036(3) 0.55285(15) 0.69038(11) 0.0443(13) Uani 0.722(2) 1 d PGD A 1
C74A C 0.0812(4) 0.60680(12) 0.63862(14) 0.0421(13) Uani 0.722(2) 1 d PGD A 1
C75A C 0.0818(4) 0.59906(14) 0.58043(12) 0.055(3) Uani 0.722(2) 1 d PGD A 1
C76A C 0.1048(3) 0.53735(17) 0.57399(13) 0.0405(12) Uani 0.722(2) 1 d PGD A 1
C81A C 0.27371(19) 0.36717(14) 0.65743(15) 0.0378(11) Uani 0.722(2) 1 d PGD A 1
C82A C 0.2634(2) 0.32137(18) 0.71546(15) 0.0401(11) Uani 0.722(2) 1 d PGD A 1
C83A C 0.3597(3) 0.28745(17) 0.74634(12) 0.0425(12) Uani 0.722(2) 1 d PGD A 1
C84A C 0.4663(3) 0.2993(2) 0.71921(16) 0.0497(16) Uani 0.722(2) 1 d PGD A 1
C85A C 0.47663(18) 0.3451(2) 0.66118(16) 0.037(4) Uani 0.722(2) 1 d PGD A 1
C86A C 0.3803(2) 0.37906(15) 0.63029(12) 0.0389(12) Uani 0.722(2) 1 d PGD A 1
C91A C 0.05049(19) 0.36583(13) 0.63334(17) 0.0345(10) Uani 0.722(2) 1 d PGD A 1
C92A C 0.0631(3) 0.31417(16) 0.60939(17) 0.0450(13) Uani 0.722(2) 1 d PGD A 1
C93A C -0.0252(4) 0.27784(16) 0.6164(2) 0.0468(13) Uani 0.722(2) 1 d PGD A 1
C94A C -0.1261(3) 0.29317(18) 0.6473(2) 0.0424(13) Uani 0.722(2) 1 d PGD A 1
C95A C -0.13871(19) 0.3448(2) 0.6713(2) 0.0414(19) Uani 0.722(2) 1 d PGD A 1
C96A C -0.0504(2) 0.38116(15) 0.66427(18) 0.0298(11) Uani 0.722(2) 1 d PGD A 1
B1$ B 0.1450(5) 0.3991(3) 0.6837(2) 0.030(3) Uiso 0.278(2) 1 d PD A 2
H1$ H 0.1188 0.3996 0.7266 0.037 Uiso 0.278(2) 1 calc PR A 2
F1$ F 0.1302(6) 0.5081(3) 0.7347(2) 0.052(2) Uiso 0.278(2) 1 d PD A 2
F2$ F 0.0969(8) 0.6333(3) 0.6698(3) 0.067(3) Uiso 0.278(2) 1 d PD A 2
F3$ F 0.0764(11) 0.6705(2) 0.5452(3) 0.069(4) Uiso 0.278(2) 1 d PD A 2
F4$ F 0.0937(6) 0.5804(3) 0.4849(2) 0.053(2) Uiso 0.278(2) 1 d PD A 2
F5$ F 0.1280(5) 0.4536(2) 0.5503(2) 0.0391(17) Uiso 0.278(2) 1 d PD A 2
F6$ F 0.2194(4) 0.2803(3) 0.7868(3) 0.0476(19) Uiso 0.278(2) 1 d PD A 2
F7$ F 0.4306(6) 0.2199(3) 0.8032(3) 0.059(2) Uiso 0.278(2) 1 d PD A 2
F8$ F 0.6038(4) 0.2636(4) 0.7213(4) 0.059(3) Uiso 0.278(2) 1 d PD A 2
F9$ F 0.5574(5) 0.3708(5) 0.6201(4) 0.043(3) Uiso 0.278(2) 1 d PD A 2
F10$ F 0.3487(5) 0.4308(3) 0.6020(3) 0.048(2) Uiso 0.278(2) 1 d PD A 2
F11$ F 0.1956(4) 0.3075(3) 0.6093(3) 0.0461(19) Uiso 0.278(2) 1 d PD A 2
F12$ F 0.0486(6) 0.2471(4) 0.5774(4) 0.059(3) Uiso 0.278(2) 1 d PD A 2
F13$ F -0.1748(5) 0.2638(4) 0.6127(4) 0.064(3) Uiso 0.278(2) 1 d PD A 2
F14$ F -0.2470(4) 0.3441(6) 0.6832(6) 0.073(4) Uiso 0.278(2) 1 d PD A 2
F15$ F -0.1031(5) 0.4087(4) 0.7127(4) 0.045(3) Uiso 0.278(2) 1 d PD A 2
C71$ C 0.1369(6) 0.47565(17) 0.6438(2) 0.033(4) Uiso 0.278(2) 1 d PGD A 2
C72$ C 0.1261(8) 0.5218(2) 0.67451(19) 0.024(3) Uiso 0.278(2) 1 d PGD A 2
C73$ C 0.1031(11) 0.5874(2) 0.6417(2) 0.055(5) Uiso 0.278(2) 1 d PGD A 2
C74$ C 0.0910(11) 0.60681(18) 0.5780(2) 0.021(4) Uiso 0.278(2) 1 d PGD A 2
C75$ C 0.1018(10) 0.5606(2) 0.5473(2) 0.052(5) Uiso 0.278(2) 1 d PGD A 2
C76$ C 0.1248(7) 0.4950(2) 0.5801(2) 0.037(3) Uiso 0.278(2) 1 d PGD A 2
C81$ C 0.2762(3) 0.3581(3) 0.6926(3) 0.027(3) Uiso 0.278(2) 1 d PGD A 2
C82$ C 0.2976(4) 0.3043(3) 0.7446(3) 0.036(4) Uiso 0.278(2) 1 d PGD A 2
C83$ C 0.4075(4) 0.2730(3) 0.7553(3) 0.031(3) Uiso 0.278(2) 1 d PGD A 2
C84$ C 0.4959(4) 0.2956(4) 0.7139(4) 0.024(3) Uiso 0.278(2) 1 d PGD A 2
C85$ C 0.4745(3) 0.3494(4) 0.6619(3) 0.041(12) Uiso 0.278(2) 1 d PGD A 2
C86$ C 0.3647(3) 0.3806(3) 0.6513(3) 0.012(2) Uiso 0.278(2) 1 d PGD A 2
C91$ C 0.0534(3) 0.3571(3) 0.6660(4) 0.030(3) Uiso 0.278(2) 1 d PGD A 2
C92$ C 0.0902(4) 0.3175(4) 0.6292(4) 0.027(3) Uiso 0.278(2) 1 d PGD A 2
C93$ C 0.0129(5) 0.2874(5) 0.6102(5) 0.046(5) Uiso 0.278(2) 1 d PGD A 2
C94$ C -0.1011(5) 0.2970(6) 0.6280(6) 0.042(5) Uiso 0.278(2) 1 d PGD A 2
C95$ C -0.1378(4) 0.3367(5) 0.6648(5) 0.025(4) Uiso 0.278(2) 1 d PGD A 2
C96$ C -0.0606(4) 0.3668(4) 0.6838(4) 0.030(4) Uiso 0.278(2) 1 d PGD A 2
B1B B 0.3612(5) 0.6097(3) -0.1864(2) 0.0495(19) Uani 0.574(2) 1 d PD B 1
H1B H 0.3974 0.6157 -0.2289 0.059 Uiso 0.574(2) 1 calc PR B 1
C71B C 0.2281(3) 0.6460(2) -0.1991(2) 0.0430(15) Uani 0.574(2) 1 d PD B 1
C72B C 0.2054(4) 0.7028(2) -0.2479(2) 0.0381(14) Uani 0.574(2) 1 d PD B 1
C73B C 0.0950(4) 0.7323(2) -0.2594(2) 0.0432(16) Uani 0.574(2) 1 d PD B 1
C74B C 0.0060(3) 0.7046(3) -0.2223(2) 0.041(2) Uani 0.574(2) 1 d PD B 1
C75B C 0.0285(3) 0.6481(4) -0.1731(4) 0.067(4) Uani 0.574(2) 1 d PD B 1
C76B C 0.1395(3) 0.6210(2) -0.1595(3) 0.0519(19) Uani 0.574(2) 1 d PD B 1
F1B F 0.2877(3) 0.72926(17) -0.28448(17) 0.0529(10) Uani 0.574(2) 1 d PD B 1
F2B F 0.0764(4) 0.78562(18) -0.30655(15) 0.0610(11) Uani 0.574(2) 1 d PD B 1
F3B F -0.1008(3) 0.73314(19) -0.2349(2) 0.0567(12) Uani 0.574(2) 1 d PD B 1
F4B F -0.0587(4) 0.6224(3) -0.1367(3) 0.077(2) Uani 0.574(2) 1 d PD B 1
F5B F 0.1521(4) 0.56912(19) -0.1102(2) 0.0896(17) Uani 0.574(2) 1 d PD B 1
C81B C 0.4351(3) 0.6483(2) -0.1550(2) 0.0458(17) Uani 0.574(2) 1 d PGD B 1
C82B C 0.3859(2) 0.6744(2) -0.10904(19) 0.0438(15) Uani 0.574(2) 1 d PGD B 1
C83B C 0.4499(4) 0.7046(2) -0.08176(18) 0.0459(16) Uani 0.574(2) 1 d PGD B 1
C84B C 0.5631(4) 0.7088(3) -0.1005(2) 0.0428(18) Uani 0.574(2) 1 d PGD B 1
C85B C 0.6123(2) 0.6828(3) -0.1464(2) 0.064(2) Uani 0.574(2) 1 d PGD B 1
C86B C 0.5483(3) 0.6525(3) -0.17373(19) 0.0498(18) Uani 0.574(2) 1 d PGD B 1
F6B F 0.2807(3) 0.67116(19) -0.08778(18) 0.0584(11) Uani 0.574(2) 1 d PD B 1
F7B F 0.4031(3) 0.72848(19) -0.03633(18) 0.0646(12) Uani 0.574(2) 1 d PD B 1
F8B F 0.6225(3) 0.7400(2) -0.0736(2) 0.0752(13) Uani 0.574(2) 1 d PD B 1
F9B F 0.7194(3) 0.6899(3) -0.1647(2) 0.1014(19) Uani 0.574(2) 1 d PD B 1
F10B F 0.6015(3) 0.6270(2) -0.21450(17) 0.0709(13) Uani 0.574(2) 1 d PD B 1
C91B C 0.3751(4) 0.53061(13) -0.1541(2) 0.0454(17) Uani 0.574(2) 1 d PGD B 1
C92B C 0.3820(5) 0.5021(2) -0.0905(2) 0.062(2) Uani 0.574(2) 1 d PGD B 1
C93B C 0.4017(6) 0.4349(3) -0.06543(15) 0.069(2) Uani 0.574(2) 1 d PGD B 1
C94B C 0.4146(6) 0.39623(14) -0.1041(3) 0.059(3) Uani 0.574(2) 1 d PGD B 1
C95B C 0.4077(5) 0.4247(2) -0.1678(2) 0.063(2) Uani 0.574(2) 1 d PGD B 1
C96B C 0.3879(5) 0.4919(2) -0.19279(14) 0.0449(17) Uani 0.574(2) 1 d PGD B 1
F11B F 0.3708(6) 0.53781(19) -0.05359(17) 0.108(2) Uani 0.574(2) 1 d PD B 1
F12B F 0.4016(6) 0.4100(2) -0.00412(19) 0.1044(19) Uani 0.574(2) 1 d PD B 1
F13B F 0.4336(4) 0.33131(17) -0.0764(2) 0.0882(16) Uani 0.574(2) 1 d PD B 1
F14B F 0.4243(6) 0.3850(2) -0.2022(2) 0.125(3) Uani 0.574(2) 1 d PD B 1
F15B F 0.3843(5) 0.5135(2) -0.25305(16) 0.0824(15) Uani 0.574(2) 1 d PD B 1
B1* B 0.3357(5) 0.5892(3) -0.1233(2) 0.036(2) Uiso 0.426(2) 1 d PD B 2
H1* H 0.3089 0.5793 -0.0788 0.043 Uiso 0.426(2) 1 calc PR B 2
C71* C 0.2229(3) 0.6340(3) -0.1614(3) 0.0305(17) Uiso 0.426(2) 1 d PGD B 2
C72* C 0.2338(3) 0.6818(3) -0.2181(3) 0.034(2) Uiso 0.426(2) 1 d PGD B 2
C73* C 0.1380(4) 0.7157(3) -0.2495(2) 0.030(2) Uiso 0.426(2) 1 d PGD B 2
C74* C 0.0312(4) 0.7018(4) -0.2241(3) 0.045(3) Uiso 0.426(2) 1 d PGD B 2
C75* C 0.0203(3) 0.6540(4) -0.1674(3) 0.026(3) Uiso 0.426(2) 1 d PGD B 2
C76* C 0.1161(3) 0.6201(3) -0.1361(2) 0.041(3) Uiso 0.426(2) 1 d PGD B 2
F1* F 0.3330(3) 0.6949(2) -0.2443(2) 0.0452(12) Uiso 0.426(2) 1 d PD B 2
F2* F 0.1490(5) 0.7628(2) -0.3019(2) 0.0548(14) Uiso 0.426(2) 1 d PD B 2
F3* F -0.0604(4) 0.7355(3) -0.2554(2) 0.054(2) Uiso 0.426(2) 1 d PD B 2
F4* F -0.0833(4) 0.6405(4) -0.1433(3) 0.060(3) Uiso 0.426(2) 1 d PD B 2
F5* F 0.0981(4) 0.5752(2) -0.0829(2) 0.0481(13) Uiso 0.426(2) 1 d PD B 2
C81* C 0.4424(3) 0.6309(2) -0.1288(2) 0.035(2) Uiso 0.426(2) 1 d PGD B 2
C82* C 0.4392(4) 0.6716(3) -0.0925(3) 0.035(2) Uiso 0.426(2) 1 d PGD B 2
C83* C 0.5295(5) 0.7055(4) -0.0960(3) 0.051(3) Uiso 0.426(2) 1 d PGD B 2
C84* C 0.6230(4) 0.6988(3) -0.1356(3) 0.038(2) Uiso 0.426(2) 1 d PGD B 2
C85* C 0.6262(4) 0.6582(3) -0.1719(3) 0.045(2) Uiso 0.426(2) 1 d PGD B 2
C86* C 0.5359(4) 0.6243(3) -0.1684(3) 0.047(3) Uiso 0.426(2) 1 d PGD B 2
F6* F 0.3559(4) 0.6788(2) -0.0526(2) 0.0573(14) Uiso 0.426(2) 1 d PD B 2
F7* F 0.5303(5) 0.7409(3) -0.0577(3) 0.0778(18) Uiso 0.426(2) 1 d PD B 2
F8* F 0.7111(4) 0.7317(3) -0.1369(3) 0.0702(16) Uiso 0.426(2) 1 d PD B 2
F9* F 0.7151(4) 0.6546(3) -0.2109(2) 0.0588(14) Uiso 0.426(2) 1 d PD B 2
F10* F 0.5428(4) 0.5907(2) -0.2067(2) 0.0479(12) Uiso 0.426(2) 1 d PD B 2
C91* C 0.3702(5) 0.51710(18) -0.1322(3) 0.047(3) Uiso 0.426(2) 1 d PGD B 2
C92* C 0.4009(6) 0.4616(3) -0.08322(18) 0.036(2) Uiso 0.426(2) 1 d PGD B 2
C93* C 0.4300(7) 0.4019(2) -0.0938(2) 0.042(3) Uiso 0.426(2) 1 d PGD B 2
C94* C 0.4283(6) 0.3979(2) -0.1533(3) 0.041(3) Uiso 0.426(2) 1 d PGD B 2
C95* C 0.3976(6) 0.4534(3) -0.20219(18) 0.039(2) Uiso 0.426(2) 1 d PGD B 2
C96* C 0.3685(6) 0.5130(2) -0.1916(2) 0.041(3) Uiso 0.426(2) 1 d PGD B 2
F11* F 0.4045(4) 0.4646(2) -0.02714(18) 0.0514(13) Uiso 0.426(2) 1 d PD B 2
F12* F 0.4599(5) 0.3502(2) -0.0458(2) 0.0706(17) Uiso 0.426(2) 1 d PD B 2
F13* F 0.4589(5) 0.3384(2) -0.1602(2) 0.0633(15) Uiso 0.426(2) 1 d PD B 2
F14* F 0.3997(4) 0.4464(2) -0.25824(19) 0.0510(13) Uiso 0.426(2) 1 d PD B 2
F15* F 0.3391(4) 0.5616(2) -0.24063(18) 0.0456(12) Uiso 0.426(2) 1 d PD B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1A 0.0250(2) 0.0216(2) 0.0290(2) -0.00719(19) -0.00378(17) -0.00228(17)
P1A 0.0325(4) 0.0217(4) 0.0362(5) -0.0092(4) 0.0000(3) -0.0031(3)
C1A 0.0289(16) 0.0201(15) 0.0353(17) -0.0068(13) -0.0028(13) 0.0000(12)
C2A 0.0384(18) 0.0229(16) 0.0329(17) -0.0038(14) -0.0051(14) -0.0012(14)
C3A 0.0407(18) 0.0245(17) 0.0394(19) -0.0064(15) -0.0183(15) 0.0031(14)
C4A 0.0270(16) 0.0240(17) 0.060(2) -0.0085(16) -0.0102(15) 0.0009(13)
C5A 0.0297(16) 0.0232(16) 0.0424(19) -0.0096(15) 0.0012(14) 0.0003(13)
C6A 0.0303(16) 0.0214(15) 0.0244(15) -0.0047(13) -0.0041(12) -0.0012(12)
C7A 0.0296(15) 0.0188(15) 0.0291(16) -0.0053(13) -0.0062(12) -0.0017(12)
C8A 0.0260(15) 0.0193(15) 0.0290(16) -0.0063(13) -0.0043(12) -0.0008(12)
C9A 0.0249(15) 0.0246(16) 0.0296(16) -0.0109(13) -0.0022(12) -0.0026(12)
C10A 0.0273(15) 0.0171(15) 0.0295(16) -0.0056(13) -0.0058(12) 0.0003(12)
C11A 0.0367(18) 0.0243(17) 0.048(2) -0.0085(15) -0.0007(15) 0.0024(14)
C12A 0.062(2) 0.032(2) 0.044(2) -0.0044(17) -0.0007(18) 0.0033(18)
C13A 0.038(2) 0.034(2) 0.075(3) -0.010(2) -0.0098(19) 0.0039(16)
C14A 0.055(2) 0.0261(19) 0.059(2) -0.0142(18) 0.0029(19) 0.0008(16)
C15A 0.0333(18) 0.0306(18) 0.052(2) -0.0152(17) 0.0022(15) -0.0101(14)
C16A 0.0367(19) 0.039(2) 0.054(2) -0.0083(18) 0.0080(16) -0.0038(16)
C17A 0.039(2) 0.040(2) 0.099(3) -0.027(2) -0.001(2) -0.0140(17)
C18A 0.0364(18) 0.045(2) 0.047(2) -0.0222(18) -0.0045(15) -0.0018(16)
C21A 0.0251(15) 0.0234(16) 0.0303(16) -0.0113(13) -0.0008(12) -0.0011(12)
C22A 0.0334(16) 0.0218(16) 0.0308(16) -0.0094(13) -0.0005(13) -0.0029(13)
C23A 0.0300(17) 0.0372(19) 0.0385(19) -0.0115(16) 0.0042(14) -0.0105(14)
C24A 0.0259(16) 0.045(2) 0.050(2) -0.0180(18) -0.0050(15) -0.0080(15)
C25A 0.0322(17) 0.045(2) 0.0359(18) -0.0104(16) -0.0083(14) -0.0027(15)
C26A 0.0291(16) 0.0317(18) 0.0306(17) -0.0076(14) -0.0032(13) -0.0025(13)
C31A 0.0233(15) 0.0305(17) 0.0270(15) -0.0110(14) -0.0010(12) -0.0031(12)
C32A 0.0299(16) 0.0330(18) 0.0323(17) -0.0083(15) -0.0019(13) -0.0036(14)
C33A 0.0383(19) 0.050(2) 0.0302(18) -0.0109(17) 0.0002(14) -0.0046(16)
C34A 0.043(2) 0.068(3) 0.0312(19) -0.023(2) -0.0013(15) -0.0059(19)
C35A 0.053(2) 0.050(2) 0.045(2) -0.030(2) 0.0001(17) -0.0091(18)
C36A 0.0402(18) 0.0339(19) 0.0383(18) -0.0166(16) 0.0015(15) -0.0103(15)
C41A 0.0239(15) 0.0268(16) 0.0285(15) -0.0071(13) -0.0058(12) -0.0042(12)
C42A 0.0273(16) 0.0304(17) 0.0336(17) -0.0105(14) -0.0007(13) -0.0050(13)
C43A 0.0297(17) 0.045(2) 0.0343(18) -0.0067(16) -0.0010(14) -0.0041(15)
C44A 0.0305(17) 0.046(2) 0.0390(19) 0.0004(17) -0.0035(15) -0.0135(16)
C45A 0.0384(18) 0.0324(19) 0.0437(19) -0.0057(16) -0.0090(15) -0.0161(15)
C46A 0.0298(16) 0.0286(17) 0.0330(17) -0.0080(14) -0.0064(13) -0.0043(13)
C51A 0.0346(17) 0.0264(16) 0.0236(15) -0.0038(13) -0.0060(13) -0.0061(13)
C52A 0.0376(18) 0.040(2) 0.0387(18) -0.0169(16) -0.0040(15) -0.0059(15)
C53A 0.057(2) 0.051(2) 0.040(2) -0.0238(18) -0.0008(17) -0.0160(19)
C54A 0.056(2) 0.051(2) 0.0359(19) -0.0131(18) -0.0121(17) -0.0224(19)
C55A 0.0419(19) 0.040(2) 0.0392(19) 0.0001(16) -0.0146(16) -0.0134(16)
C56A 0.0364(18) 0.0310(18) 0.0352(18) -0.0042(15) -0.0079(14) -0.0087(14)
C61A 0.0318(16) 0.0258(16) 0.0275(16) -0.0101(13) -0.0015(13) -0.0080(13)
C62A 0.045(2) 0.0374(19) 0.0282(17) -0.0083(15) -0.0018(15) -0.0032(16)
C63A 0.059(2) 0.044(2) 0.0290(18) -0.0068(16) -0.0001(16) -0.0071(18)
C64A 0.057(2) 0.049(2) 0.037(2) -0.0213(18) 0.0158(17) -0.0166(19)
C65A 0.0344(18) 0.040(2) 0.046(2) -0.0212(17) 0.0051(15) -0.0064(15)
C66A 0.0325(17) 0.0294(17) 0.0329(17) -0.0116(14) -0.0025(13) -0.0031(13)
Fe1B 0.0274(2) 0.0234(2) 0.0284(2) -0.00797(19) -0.00195(17) -0.00503(18)
P1B 0.0426(5) 0.0263(4) 0.0383(5) -0.0134(4) 0.0092(4) -0.0099(4)
C1B 0.0309(16) 0.0257(17) 0.0376(18) -0.0104(14) 0.0002(13) -0.0043(13)
C2B 0.0447(19) 0.0247(17) 0.0300(17) -0.0040(14) -0.0013(14) -0.0064(14)
C3B 0.057(2) 0.0269(18) 0.0363(19) -0.0029(15) -0.0150(17) -0.0041(16)
C4B 0.0383(19) 0.0210(17) 0.062(2) -0.0047(16) -0.0235(17) -0.0009(14)
C5B 0.0312(17) 0.0218(17) 0.056(2) -0.0076(16) -0.0006(15) -0.0042(13)
C6B 0.0314(16) 0.0241(16) 0.0269(15) -0.0090(13) -0.0017(13) -0.0031(13)
C7B 0.0295(16) 0.0206(15) 0.0289(16) -0.0074(13) -0.0006(12) -0.0056(12)
C8B 0.0299(16) 0.0241(16) 0.0297(16) -0.0112(13) -0.0013(13) -0.0050(13)
C9B 0.0289(15) 0.0211(15) 0.0249(15) -0.0072(13) -0.0028(12) 0.0006(12)
C10B 0.0285(15) 0.0216(15) 0.0280(15) -0.0082(13) -0.0007(12) -0.0021(12)
C11B 0.048(2) 0.0258(18) 0.066(3) -0.0124(18) 0.0039(18) -0.0056(16)
C12B 0.088(3) 0.037(2) 0.047(2) -0.0078(19) 0.003(2) 0.001(2)
C13B 0.054(3) 0.037(3) 0.211(7) -0.018(4) -0.039(4) 0.005(2)
C14B 0.107(4) 0.036(2) 0.077(3) -0.021(2) 0.033(3) -0.003(2)
C15B 0.053(2) 0.0319(19) 0.050(2) -0.0119(17) -0.0055(17) -0.0176(17)
C16B 0.041(2) 0.064(3) 0.066(3) -0.003(2) 0.0053(19) -0.017(2)
C17B 0.122(4) 0.038(3) 0.112(4) -0.022(3) -0.052(4) -0.022(3)
C18B 0.078(3) 0.046(2) 0.044(2) -0.0169(19) -0.009(2) -0.009(2)
C21B 0.0289(16) 0.0298(17) 0.0244(15) -0.0081(13) 0.0017(12) -0.0071(13)
C22B 0.0337(18) 0.0346(19) 0.050(2) -0.0165(17) -0.0003(15) -0.0046(15)
C23B 0.0383(19) 0.044(2) 0.054(2) -0.0168(18) -0.0025(16) -0.0167(16)
C24B 0.0258(16) 0.046(2) 0.046(2) -0.0131(17) -0.0027(14) -0.0064(15)
C25B 0.0326(18) 0.044(2) 0.044(2) -0.0175(17) -0.0004(15) -0.0024(15)
C26B 0.0339(17) 0.0300(18) 0.0378(18) -0.0114(15) -0.0015(14) -0.0045(14)
C31B 0.0336(16) 0.0264(16) 0.0236(15) -0.0073(13) 0.0006(12) -0.0087(13)
C32B 0.0348(17) 0.0368(19) 0.0311(17) -0.0099(15) -0.0029(14) -0.0038(14)
C33B 0.045(2) 0.052(2) 0.0358(19) -0.0106(18) -0.0132(16) -0.0006(17)
C34B 0.065(2) 0.054(2) 0.0315(19) -0.0190(18) -0.0095(17) -0.009(2)
C35B 0.051(2) 0.041(2) 0.0331(18) -0.0183(16) 0.0024(16) -0.0112(17)
C36B 0.0309(16) 0.0313(17) 0.0314(17) -0.0112(14) -0.0003(13) -0.0061(13)
C41B 0.0312(16) 0.0275(17) 0.0324(17) -0.0142(14) 0.0044(13) -0.0111(13)
C42B 0.0427(19) 0.0307(18) 0.0325(17) -0.0120(15) 0.0047(14) -0.0134(15)
C43B 0.065(3) 0.043(2) 0.0366(19) -0.0181(17) 0.0114(18) -0.0269(19)
C44B 0.052(2) 0.052(2) 0.059(3) -0.035(2) 0.0263(19) -0.0292(19)
C45B 0.0360(19) 0.043(2) 0.064(3) -0.030(2) 0.0104(17) -0.0121(16)
C46B 0.0323(17) 0.0365(19) 0.045(2) -0.0172(16) 0.0060(15) -0.0127(15)
C51B 0.0245(15) 0.0280(17) 0.0335(17) -0.0133(14) -0.0027(12) -0.0016(13)
C52B 0.0310(16) 0.0313(18) 0.0315(17) -0.0109(14) 0.0007(13) -0.0058(14)
C53B 0.0323(17) 0.0334(19) 0.048(2) -0.0168(16) 0.0030(15) -0.0102(14)
C54B 0.0320(17) 0.044(2) 0.051(2) -0.0234(18) -0.0032(15) -0.0113(15)
C55B 0.0399(19) 0.042(2) 0.0387(19) -0.0156(17) -0.0113(15) -0.0062(16)
C56B 0.0371(18) 0.0365(19) 0.0365(18) -0.0137(16) -0.0021(14) -0.0103(15)
C61B 0.0280(16) 0.0374(18) 0.0258(16) -0.0103(14) -0.0020(13) -0.0021(14)
C62B 0.0398(19) 0.045(2) 0.0324(18) -0.0060(16) 0.0009(15) -0.0050(16)
C63B 0.037(2) 0.084(3) 0.032(2) -0.006(2) 0.0040(16) 0.000(2)
C64B 0.043(2) 0.102(4) 0.042(2) -0.041(2) -0.0015(18) 0.004(2)
C65B 0.038(2) 0.078(3) 0.058(2) -0.049(2) -0.0019(18) -0.005(2)
C66B 0.0296(17) 0.049(2) 0.0420(19) -0.0249(17) -0.0014(14) -0.0038(15)
B1A 0.040(3) 0.041(3) 0.029(3) -0.009(2) -0.002(2) -0.003(2)
F1A 0.072(2) 0.0431(17) 0.0338(15) -0.0090(14) -0.0060(14) -0.0002(15)
F2A 0.073(2) 0.059(2) 0.059(2) -0.0339(17) -0.0064(16) -0.0079(17)
F3A 0.0550(19) 0.0421(19) 0.078(2) -0.0244(18) -0.0073(17) -0.0099(16)
F4A 0.072(3) 0.047(2) 0.054(2) 0.0029(19) -0.0029(18) 0.0024(19)
F5A 0.064(2) 0.058(2) 0.0345(16) -0.0072(15) -0.0039(14) 0.0053(16)
F6A 0.0517(18) 0.063(2) 0.0400(16) -0.0063(15) 0.0059(14) -0.0166(15)
F7A 0.089(3) 0.053(2) 0.0420(18) 0.0097(15) -0.0159(17) -0.0108(19)
F8A 0.064(2) 0.054(2) 0.065(2) -0.0129(18) -0.034(2) 0.0100(17)
F9A 0.0334(17) 0.074(3) 0.066(3) -0.017(2) -0.0069(19) -0.0129(18)
F10A 0.0490(17) 0.0374(16) 0.0392(16) -0.0046(13) -0.0037(14) -0.0105(13)
F11A 0.0566(19) 0.068(2) 0.070(2) -0.0470(19) 0.0057(16) 0.0040(16)
F12A 0.082(3) 0.058(2) 0.097(3) -0.056(2) -0.019(2) 0.000(2)
F13A 0.0519(19) 0.053(2) 0.119(3) -0.038(2) -0.023(2) -0.0127(16)
F14A 0.0256(15) 0.0378(18) 0.064(2) -0.0082(17) -0.0029(13) -0.0021(12)
F15A 0.0361(15) 0.0355(16) 0.0479(17) -0.0212(15) 0.0012(14) -0.0009(13)
C71A 0.024(2) 0.039(3) 0.059(4) -0.021(3) -0.008(2) -0.003(2)
C72A 0.042(3) 0.033(3) 0.041(3) -0.010(2) -0.001(2) -0.009(2)
C73A 0.036(3) 0.048(3) 0.057(3) -0.028(3) -0.003(2) -0.006(2)
C74A 0.031(3) 0.037(3) 0.063(4) -0.016(3) -0.005(2) -0.013(3)
C75A 0.039(4) 0.035(3) 0.075(5) 0.007(3) 0.000(3) -0.007(3)
C76A 0.027(2) 0.055(4) 0.038(3) -0.012(3) -0.002(2) -0.003(2)
C81A 0.053(3) 0.031(3) 0.029(3) -0.008(2) -0.006(2) -0.003(2)
C82A 0.053(3) 0.034(3) 0.030(3) -0.004(2) 0.000(2) -0.011(2)
C83A 0.053(4) 0.035(3) 0.037(3) -0.005(2) -0.012(3) -0.006(3)
C84A 0.053(3) 0.042(3) 0.060(4) -0.025(3) -0.025(3) 0.011(3)
C85A 0.037(5) 0.036(5) 0.043(5) -0.018(3) -0.004(2) -0.010(2)
C86A 0.049(3) 0.036(3) 0.035(3) -0.020(3) 0.003(2) -0.002(2)
C91A 0.040(3) 0.032(3) 0.028(3) -0.005(2) -0.0021(19) 0.000(2)
C92A 0.048(3) 0.048(3) 0.048(3) -0.028(3) -0.011(3) 0.002(3)
C93A 0.058(4) 0.036(3) 0.054(3) -0.025(3) -0.014(3) 0.001(3)
C94A 0.045(3) 0.033(3) 0.050(4) -0.007(3) -0.016(3) -0.010(2)
C95A 0.037(3) 0.041(3) 0.044(3) -0.012(3) -0.011(2) 0.001(2)
C96A 0.033(3) 0.028(2) 0.026(3) -0.005(2) -0.0021(19) -0.003(2)
B1B 0.053(5) 0.047(5) 0.043(4) -0.015(4) 0.010(3) 0.004(4)
C71B 0.050(4) 0.044(4) 0.031(4) -0.010(3) 0.009(3) -0.005(3)
C72B 0.044(4) 0.035(3) 0.036(4) -0.011(3) -0.004(3) -0.008(3)
C73B 0.044(4) 0.040(4) 0.050(4) -0.024(3) -0.007(3) 0.005(4)
C74B 0.043(4) 0.037(4) 0.053(5) -0.025(3) -0.016(3) -0.004(3)
C75B 0.067(6) 0.056(6) 0.083(7) -0.030(5) 0.024(5) -0.022(4)
C76B 0.057(5) 0.032(4) 0.051(5) 0.009(3) 0.008(4) -0.011(3)
F1B 0.060(2) 0.040(2) 0.050(2) -0.0071(19) 0.0175(19) -0.0080(19)
F2B 0.076(3) 0.052(2) 0.038(2) 0.0006(19) 0.0053(19) 0.006(2)
F3B 0.040(2) 0.069(3) 0.063(3) -0.020(2) -0.014(2) -0.008(2)
F4B 0.048(3) 0.052(4) 0.119(5) -0.010(3) 0.026(3) -0.022(3)
F5B 0.083(3) 0.051(3) 0.091(4) 0.024(3) 0.022(3) 0.004(2)
C81B 0.053(4) 0.042(4) 0.030(4) -0.001(3) -0.005(3) 0.012(3)
C82B 0.041(4) 0.039(4) 0.039(3) 0.001(3) 0.001(3) -0.002(3)
C83B 0.061(4) 0.034(4) 0.042(4) -0.011(3) -0.003(3) -0.005(3)
C84B 0.038(4) 0.042(4) 0.049(4) -0.017(3) -0.013(3) 0.008(3)
C85B 0.046(5) 0.071(6) 0.060(5) -0.010(5) -0.005(4) 0.013(4)
C86B 0.040(4) 0.067(6) 0.036(4) -0.019(4) -0.003(3) 0.020(4)
F6B 0.049(2) 0.060(3) 0.066(3) -0.026(2) 0.0287(19) -0.0118(19)
F7B 0.076(3) 0.055(3) 0.067(3) -0.032(2) 0.017(2) -0.009(2)
F8B 0.070(3) 0.083(3) 0.081(3) -0.034(3) -0.013(2) -0.011(2)
F9B 0.036(2) 0.172(6) 0.104(4) -0.066(4) 0.010(2) 0.001(3)
F10B 0.050(2) 0.103(4) 0.056(3) -0.033(3) 0.0115(19) 0.010(2)
C91B 0.034(4) 0.035(4) 0.062(5) -0.011(4) -0.009(3) 0.005(3)
C92B 0.084(6) 0.043(4) 0.048(4) -0.007(4) 0.005(4) 0.000(4)
C93B 0.093(7) 0.034(5) 0.067(5) 0.005(5) -0.011(5) -0.011(4)
C94B 0.038(4) 0.020(4) 0.106(8) 0.004(4) -0.025(5) -0.001(3)
C95B 0.063(5) 0.050(6) 0.090(7) -0.036(6) -0.003(5) -0.020(4)
C96B 0.053(4) 0.035(4) 0.048(4) -0.007(3) -0.001(3) -0.022(3)
F11B 0.231(7) 0.046(3) 0.036(2) -0.010(2) 0.019(3) -0.006(3)
F12B 0.182(6) 0.048(3) 0.067(3) 0.009(2) -0.019(3) -0.017(3)
F13B 0.084(3) 0.036(2) 0.140(5) -0.013(3) -0.031(3) -0.010(2)
F14B 0.208(7) 0.096(5) 0.112(5) -0.073(4) 0.017(5) -0.067(5)
F15B 0.128(4) 0.079(3) 0.053(3) -0.023(2) -0.002(3) -0.047(3)

_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
Fe1A C9A 2.054(3) . ?
Fe1A C4A 2.058(3) . ?
Fe1A C5A 2.062(3) . ?
Fe1A C3A 2.065(3) . ?
Fe1A C8A 2.068(3) . ?
Fe1A C7A 2.068(3) . ?
Fe1A C2A 2.076(3) . ?
Fe1A C6A 2.084(3) . ?
Fe1A C1A 2.094(3) . ?
Fe1A C10A 2.103(3) . ?
P1A H1P 1.40(4) . ?
P1A C1A 1.786(3) . ?
P1A C15A 1.841(3) . ?
P1A C11A 1.855(3) . ?
C1A C5A 1.440(4) . ?
C1A C2A 1.445(4) . ?
C2A C3A 1.416(4) . ?
C3A C4A 1.414(5) . ?
C4A C5A 1.415(4) . ?
C6A C10A 1.440(4) . ?
C6A C7A 1.441(4) . ?
C6A C61A 1.488(4) . ?
C7A C8A 1.439(4) . ?
C7A C51A 1.489(4) . ?
C8A C9A 1.429(4) . ?
C8A C41A 1.486(4) . ?
C9A C10A 1.449(4) . ?
C9A C31A 1.486(4) . ?
C10A C21A 1.479(4) . ?
C11A C12A 1.536(5) . ?
C11A C13A 1.540(5) . ?
C11A C14A 1.541(5) . ?
C15A C16A 1.529(5) . ?
C15A C18A 1.530(5) . ?
C15A C17A 1.543(5) . ?
C21A C22A 1.397(4) . ?
C21A C26A 1.401(4) . ?
C22A C23A 1.393(4) . ?
C23A C24A 1.371(5) . ?
C24A C25A 1.383(5) . ?
C25A C26A 1.386(4) . ?
C31A C32A 1.389(4) . ?
C31A C36A 1.392(4) . ?
C32A C33A 1.384(4) . ?
C33A C34A 1.382(5) . ?
C34A C35A 1.371(5) . ?
C35A C36A 1.388(5) . ?
C41A C42A 1.392(4) . ?
C41A C46A 1.396(4) . ?
C42A C43A 1.390(4) . ?
C43A C44A 1.382(5) . ?
C44A C45A 1.385(5) . ?
C45A C46A 1.386(4) . ?
C51A C56A 1.388(4) . ?
C51A C52A 1.401(4) . ?
C52A C53A 1.396(4) . ?
C53A C54A 1.371(5) . ?
C54A C55A 1.379(5) . ?
C55A C56A 1.388(4) . ?
C61A C62A 1.393(4) . ?
C61A C66A 1.396(4) . ?
C62A C63A 1.384(5) . ?
C63A C64A 1.380(5) . ?
C64A C65A 1.377(5) . ?
C65A C66A 1.388(4) . ?
Fe1B C5B 2.044(3) . ?
Fe1B C4B 2.054(3) . ?
Fe1B C7B 2.059(3) . ?
Fe1B C3B 2.060(3) . ?
Fe1B C6B 2.068(3) . ?
Fe1B C8B 2.077(3) . ?
Fe1B C9B 2.079(3) . ?
Fe1B C2B 2.083(3) . ?
Fe1B C10B 2.092(3) . ?
Fe1B C1B 2.102(3) . ?
P1B H2P 1.28(3) . ?
P1B C1B 1.784(3) . ?
P1B C15B 1.841(4) . ?
P1B C11B 1.855(4) . ?
C1B C5B 1.437(4) . ?
C1B C2B 1.444(4) . ?
C2B C3B 1.402(5) . ?
C3B C4B 1.417(5) . ?
C4B C5B 1.419(5) . ?
C6B C7B 1.439(4) . ?
C6B C10B 1.445(4) . ?
C6B C61B 1.477(4) . ?
C7B C8B 1.444(4) . ?
C7B C51B 1.494(4) . ?
C8B C9B 1.437(4) . ?
C8B C41B 1.481(4) . ?
C9B C10B 1.438(4) . ?
C9B C31B 1.485(4) . ?
C10B C21B 1.483(4) . ?
C11B C12B 1.525(5) . ?
C11B C13B 1.537(6) . ?
C11B C14B 1.540(5) . ?
C15B C16B 1.523(5) . ?
C15B C18B 1.533(5) . ?
C15B C17B 1.536(5) . ?
C21B C26B 1.384(4) . ?
C21B C22B 1.387(4) . ?
C22B C23B 1.387(5) . ?
C23B C24B 1.379(5) . ?
C24B C25B 1.370(5) . ?
C25B C26B 1.387(4) . ?
C31B C36B 1.398(4) . ?
C31B C32B 1.398(4) . ?
C32B C33B 1.395(4) . ?
C33B C34B 1.385(5) . ?
C34B C35B 1.381(5) . ?
C35B C36B 1.383(4) . ?
C41B C46B 1.390(4) . ?
C41B C42B 1.390(4) . ?
C42B C43B 1.390(5) . ?
C43B C44B 1.391(6) . ?
C44B C45B 1.376(6) . ?
C45B C46B 1.386(5) . ?
C51B C56B 1.390(4) . ?
C51B C52B 1.394(4) . ?
C52B C53B 1.386(4) . ?
C53B C54B 1.382(5) . ?
C54B C55B 1.382(5) . ?
C55B C56B 1.389(4) . ?
C61B C66B 1.393(4) . ?
C61B C62B 1.393(5) . ?
C62B C63B 1.390(5) . ?
C63B C64B 1.393(6) . ?
C64B C65B 1.369(6) . ?
C65B C66B 1.392(5) . ?
B1A C71A 1.630(5) . ?
B1A C81A 1.685(5) . ?
B1A C91A 1.689(5) . ?
F1A C72A 1.311(3) . ?
F2A C73A 1.345(3) . ?
F3A C74A 1.350(4) . ?
F4A C75A 1.358(4) . ?
F5A C76A 1.292(3) . ?
F6A C82A 1.318(3) . ?
F7A C83A 1.331(3) . ?
F8A C84A 1.369(3) . ?
F9A C85A 1.339(3) . ?
F10A C86A 1.299(3) . ?
F11A C92A 1.310(3) . ?
F12A C93A 1.330(3) . ?
F13A C94A 1.363(3) . ?
F14A C95A 1.336(3) . ?
F15A C96A 1.309(3) . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C72A C73A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A C83A 1.3900 . ?
C83A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C85A C86A 1.3900 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C95A C96A 1.3900 . ?
B1$ C71$ 1.628(5) . ?
B1$ C81$ 1.680(5) . ?
B1$ C91$ 1.689(5) . ?
F1$ C72$ 1.312(4) . ?
F2$ C73$ 1.346(4) . ?
F3$ C74$ 1.350(4) . ?
F4$ C75$ 1.357(4) . ?
F5$ C76$ 1.293(3) . ?
F6$ C82$ 1.318(3) . ?
F7$ C83$ 1.331(4) . ?
F8$ C84$ 1.369(4) . ?
F9$ C85$ 1.340(3) . ?
F10$ C86$ 1.300(3) . ?
F11$ C92$ 1.311(4) . ?
F12$ C93$ 1.331(3) . ?
F13$ C94$ 1.364(4) . ?
F14$ C95$ 1.335(4) . ?
F15$ C96$ 1.309(3) . ?
C71$ C72$ 1.3900 . ?
C71$ C76$ 1.3900 . ?
C72$ C73$ 1.3900 . ?
C73$ C74$ 1.3900 . ?
C74$ C75$ 1.3900 . ?
C75$ C76$ 1.3900 . ?
C81$ C82$ 1.3900 . ?
C81$ C86$ 1.3900 . ?
C82$ C83$ 1.3900 . ?
C83$ C84$ 1.3900 . ?
C84$ C85$ 1.3900 . ?
C85$ C86$ 1.3900 . ?
C91$ C92$ 1.3900 . ?
C91$ C96$ 1.3900 . ?
C92$ C93$ 1.3900 . ?
C93$ C94$ 1.3900 . ?
C94$ C95$ 1.3900 . ?
C95$ C96$ 1.3900 . ?
B1B C91B 1.641(6) . ?
B1B C81B 1.663(6) . ?
B1B C71B 1.673(6) . ?
C71B C76B 1.3878(17) . ?
C71B C72B 1.3900(17) . ?
C72B F1B 1.310(4) . ?
C72B C73B 1.3870(17) . ?
C73B F2B 1.316(4) . ?
C73B C74B 1.3874(17) . ?
C74B F3B 1.347(4) . ?
C74B C75B 1.3888(17) . ?
C75B F4B 1.347(4) . ?
C75B C76B 1.3901(18) . ?
C76B F5B 1.320(4) . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C82B F6B 1.311(4) . ?
C82B C83B 1.3900 . ?
C83B F7B 1.343(4) . ?
C83B C84B 1.3900 . ?
C84B F8B 1.363(4) . ?
C84B C85B 1.3900 . ?
C85B F9B 1.329(4) . ?
C85B C86B 1.3900 . ?
C86B F10B 1.301(4) . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C92B F11B 1.306(4) . ?
C92B C93B 1.3900 . ?
C93B F12B 1.328(5) . ?
C93B C94B 1.3900 . ?
C94B F13B 1.352(4) . ?
C94B C95B 1.3900 . ?
C95B F14B 1.331(4) . ?
C95B C96B 1.3900 . ?
C96B F15B 1.305(4) . ?
B1* C91* 1.641(6) . ?
B1* C81* 1.661(6) . ?
B1* C71* 1.675(6) . ?
C71* C72* 1.3900 . ?
C71* C76* 1.3900 . ?
C72* F1* 1.308(4) . ?
C72* C73* 1.3900 . ?
C73* F2* 1.317(4) . ?
C73* C74* 1.3900 . ?
C74* F3* 1.348(4) . ?
C74* C75* 1.3900 . ?
C75* F4* 1.346(4) . ?
C75* C76* 1.3900 . ?
C76* F5* 1.319(4) . ?
C81* C82* 1.3900 . ?
C81* C86* 1.3900 . ?
C82* F6* 1.310(4) . ?
C82* C83* 1.3900 . ?
C83* F7* 1.343(4) . ?
C83* C84* 1.3900 . ?
C84* F8* 1.363(4) . ?
C84* C85* 1.3900 . ?
C85* F9* 1.330(4) . ?
C85* C86* 1.3900 . ?
C86* F10* 1.301(4) . ?
C91* C92* 1.3900 . ?
C91* C96* 1.3900 . ?
C92* F11* 1.307(4) . ?
C92* C93* 1.3900 . ?
C93* F12* 1.329(5) . ?
C93* C94* 1.3900 . ?
C94* F13* 1.353(4) . ?
C94* C95* 1.3900 . ?
C95* F14* 1.333(4) . ?
C95* C96* 1.3900 . ?
C96* F15* 1.305(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
C9A Fe1A C4A 127.56(13) . . ?
C9A Fe1A C5A 110.68(12) . . ?
C4A Fe1A C5A 40.17(12) . . ?
C9A Fe1A C3A 162.94(12) . . ?
C4A Fe1A C3A 40.10(13) . . ?
C5A Fe1A C3A 67.54(13) . . ?
C9A Fe1A C8A 40.59(11) . . ?
C4A Fe1A C8A 101.75(12) . . ?
C5A Fe1A C8A 113.30(12) . . ?
C3A Fe1A C8A 123.25(12) . . ?
C9A Fe1A C7A 68.63(11) . . ?
C4A Fe1A C7A 108.36(12) . . ?
C5A Fe1A C7A 142.29(12) . . ?
C3A Fe1A C7A 101.93(12) . . ?
C8A Fe1A C7A 40.72(11) . . ?
C9A Fe1A C2A 156.64(12) . . ?
C4A Fe1A C2A 67.65(13) . . ?
C5A Fe1A C2A 68.12(13) . . ?
C3A Fe1A C2A 39.99(12) . . ?
C8A Fe1A C2A 162.62(12) . . ?
C7A Fe1A C2A 127.51(12) . . ?
C9A Fe1A C6A 68.53(11) . . ?
C4A Fe1A C6A 142.79(12) . . ?
C5A Fe1A C6A 176.85(12) . . ?
C3A Fe1A C6A 114.16(12) . . ?
C8A Fe1A C6A 68.24(11) . . ?
C7A Fe1A C6A 40.61(11) . . ?
C2A Fe1A C6A 111.30(12) . . ?
C9A Fe1A C1A 123.10(11) . . ?
C4A Fe1A C1A 67.66(12) . . ?
C5A Fe1A C1A 40.54(12) . . ?
C3A Fe1A C1A 67.46(12) . . ?
C8A Fe1A C1A 149.89(11) . . ?
C7A Fe1A C1A 167.94(12) . . ?
C2A Fe1A C1A 40.53(12) . . ?
C6A Fe1A C1A 137.09(12) . . ?
C9A Fe1A C10A 40.77(11) . . ?
C4A Fe1A C10A 168.23(13) . . ?
C5A Fe1A C10A 137.29(12) . . ?
C3A Fe1A C10A 150.39(12) . . ?
C8A Fe1A C10A 67.94(11) . . ?
C7A Fe1A C10A 67.96(11) . . ?
C2A Fe1A C10A 123.76(12) . . ?
C6A Fe1A C10A 40.21(11) . . ?
C1A Fe1A C10A 118.24(11) . . ?
H1P P1A C1A 108.0(15) . . ?
H1P P1A C15A 104.8(15) . . ?
C1A P1A C15A 115.95(14) . . ?
H1P P1A C11A 102.2(15) . . ?
C1A P1A C11A 107.26(15) . . ?
C15A P1A C11A 117.31(15) . . ?
C5A C1A C2A 106.9(3) . . ?
C5A C1A P1A 119.1(2) . . ?
C2A C1A P1A 127.0(2) . . ?
C5A C1A Fe1A 68.55(16) . . ?
C2A C1A Fe1A 69.07(17) . . ?
P1A C1A Fe1A 150.69(18) . . ?
C3A C2A C1A 107.7(3) . . ?
C3A C2A Fe1A 69.59(18) . . ?
C1A C2A Fe1A 70.39(17) . . ?
C4A C3A C2A 108.8(3) . . ?
C4A C3A Fe1A 69.68(18) . . ?
C2A C3A Fe1A 70.42(18) . . ?
C3A C4A C5A 108.4(3) . . ?
C3A C4A Fe1A 70.22(18) . . ?
C5A C4A Fe1A 70.07(17) . . ?
C4A C5A C1A 108.1(3) . . ?
C4A C5A Fe1A 69.76(17) . . ?
C1A C5A Fe1A 70.91(16) . . ?
C10A C6A C7A 108.1(2) . . ?
C10A C6A C61A 126.9(3) . . ?
C7A C6A C61A 124.5(2) . . ?
C10A C6A Fe1A 70.58(16) . . ?
C7A C6A Fe1A 69.10(16) . . ?
C61A C6A Fe1A 132.1(2) . . ?
C8A C7A C6A 107.9(2) . . ?
C8A C7A C51A 125.1(3) . . ?
C6A C7A C51A 126.8(3) . . ?
C8A C7A Fe1A 69.62(16) . . ?
C6A C7A Fe1A 70.29(16) . . ?
C51A C7A Fe1A 129.8(2) . . ?
C9A C8A C7A 108.2(2) . . ?
C9A C8A C41A 125.2(3) . . ?
C7A C8A C41A 126.1(2) . . ?
C9A C8A Fe1A 69.18(17) . . ?
C7A C8A Fe1A 69.66(16) . . ?
C41A C8A Fe1A 133.1(2) . . ?
C8A C9A C10A 108.2(2) . . ?
C8A C9A C31A 124.1(3) . . ?
C10A C9A C31A 127.3(2) . . ?
C8A C9A Fe1A 70.24(17) . . ?
C10A C9A Fe1A 71.44(17) . . ?
C31A C9A Fe1A 129.9(2) . . ?
C6A C10A C9A 107.5(2) . . ?
C6A C10A C21A 125.9(3) . . ?
C9A C10A C21A 126.2(3) . . ?
C6A C10A Fe1A 69.20(16) . . ?
C9A C10A Fe1A 67.79(16) . . ?
C21A C10A Fe1A 133.0(2) . . ?
C12A C11A C13A 110.8(3) . . ?
C12A C11A C14A 110.8(3) . . ?
C13A C11A C14A 108.0(3) . . ?
C12A C11A P1A 110.8(2) . . ?
C13A C11A P1A 106.3(2) . . ?
C14A C11A P1A 110.1(2) . . ?
C16A C15A C18A 111.4(3) . . ?
C16A C15A C17A 109.9(3) . . ?
C18A C15A C17A 108.8(3) . . ?
C16A C15A P1A 109.0(2) . . ?
C18A C15A P1A 106.0(2) . . ?
C17A C15A P1A 111.7(2) . . ?
C22A C21A C26A 117.4(3) . . ?
C22A C21A C10A 121.8(3) . . ?
C26A C21A C10A 120.8(3) . . ?
C23A C22A C21A 121.0(3) . . ?
C24A C23A C22A 120.5(3) . . ?
C23A C24A C25A 119.5(3) . . ?
C24A C25A C26A 120.5(3) . . ?
C25A C26A C21A 121.0(3) . . ?
C32A C31A C36A 118.1(3) . . ?
C32A C31A C9A 119.6(3) . . ?
C36A C31A C9A 122.2(3) . . ?
C33A C32A C31A 120.9(3) . . ?
C34A C33A C32A 120.1(3) . . ?
C35A C34A C33A 119.6(3) . . ?
C34A C35A C36A 120.4(3) . . ?
C35A C36A C31A 120.6(3) . . ?
C42A C41A C46A 119.3(3) . . ?
C42A C41A C8A 121.6(3) . . ?
C46A C41A C8A 118.8(3) . . ?
C43A C42A C41A 119.7(3) . . ?
C44A C43A C42A 120.7(3) . . ?
C43A C44A C45A 119.8(3) . . ?
C44A C45A C46A 120.0(3) . . ?
C45A C46A C41A 120.5(3) . . ?
C56A C51A C52A 118.1(3) . . ?
C56A C51A C7A 123.0(3) . . ?
C52A C51A C7A 118.7(3) . . ?
C53A C52A C51A 120.6(3) . . ?
C54A C53A C52A 120.3(3) . . ?
C53A C54A C55A 119.6(3) . . ?
C54A C55A C56A 120.7(3) . . ?
C51A C56A C55A 120.7(3) . . ?
C62A C61A C66A 118.6(3) . . ?
C62A C61A C6A 122.4(3) . . ?
C66A C61A C6A 118.9(3) . . ?
C63A C62A C61A 120.3(3) . . ?
C64A C63A C62A 120.4(3) . . ?
C65A C64A C63A 120.2(3) . . ?
C64A C65A C66A 119.8(3) . . ?
C65A C66A C61A 120.8(3) . . ?
C5B Fe1B C4B 40.50(13) . . ?
C5B Fe1B C7B 123.78(12) . . ?
C4B Fe1B C7B 99.24(12) . . ?
C5B Fe1B C3B 67.91(14) . . ?
C4B Fe1B C3B 40.30(14) . . ?
C7B Fe1B C3B 108.88(12) . . ?
C5B Fe1B C6B 160.45(12) . . ?
C4B Fe1B C6B 121.63(13) . . ?
C7B Fe1B C6B 40.80(11) . . ?
C3B Fe1B C6B 103.04(13) . . ?
C5B Fe1B C8B 107.57(12) . . ?
C4B Fe1B C8B 111.63(13) . . ?
C7B Fe1B C8B 40.85(11) . . ?
C3B Fe1B C8B 142.74(13) . . ?
C6B Fe1B C8B 68.51(11) . . ?
C5B Fe1B C9B 122.17(13) . . ?
C4B Fe1B C9B 148.74(13) . . ?
C7B Fe1B C9B 68.30(11) . . ?
C3B Fe1B C9B 169.67(13) . . ?
C6B Fe1B C9B 68.10(11) . . ?
C8B Fe1B C9B 40.46(11) . . ?
C5B Fe1B C2B 68.08(13) . . ?
C4B Fe1B C2B 67.41(14) . . ?
C7B Fe1B C2B 144.08(12) . . ?
C3B Fe1B C2B 39.56(13) . . ?
C6B Fe1B C2B 116.69(12) . . ?
C8B Fe1B C2B 174.60(11) . . ?
C9B Fe1B C2B 138.65(12) . . ?
C5B Fe1B C10B 157.48(13) . . ?
C4B Fe1B C10B 162.01(12) . . ?
C7B Fe1B C10B 68.49(11) . . ?
C3B Fe1B C10B 129.38(13) . . ?
C6B Fe1B C10B 40.64(11) . . ?
C8B Fe1B C10B 68.25(11) . . ?
C9B Fe1B C10B 40.34(11) . . ?
C2B Fe1B C10B 114.43(12) . . ?
C5B Fe1B C1B 40.52(12) . . ?
C4B Fe1B C1B 67.64(12) . . ?
C7B Fe1B C1B 164.28(12) . . ?
C3B Fe1B C1B 67.22(13) . . ?
C6B Fe1B C1B 153.65(12) . . ?
C8B Fe1B C1B 134.25(11) . . ?
C9B Fe1B C1B 118.25(12) . . ?
C2B Fe1B C1B 40.36(12) . . ?
C10B Fe1B C1B 126.28(12) . . ?
H2P P1B C1B 104.5(14) . . ?
H2P P1B C15B 105.6(15) . . ?
C1B P1B C15B 115.76(15) . . ?
H2P P1B C11B 105.4(15) . . ?
C1B P1B C11B 107.91(16) . . ?
C15B P1B C11B 116.38(16) . . ?
C5B C1B C2B 106.7(3) . . ?
C5B C1B P1B 120.1(2) . . ?
C2B C1B P1B 127.2(2) . . ?
C5B C1B Fe1B 67.58(17) . . ?
C2B C1B Fe1B 69.12(17) . . ?
P1B C1B Fe1B 149.55(19) . . ?
C3B C2B C1B 108.1(3) . . ?
C3B C2B Fe1B 69.34(19) . . ?
C1B C2B Fe1B 70.52(18) . . ?
C2B C3B C4B 109.0(3) . . ?
C2B C3B Fe1B 71.10(19) . . ?
C4B C3B Fe1B 69.63(19) . . ?
C3B C4B C5B 107.9(3) . . ?
C3B C4B Fe1B 70.07(19) . . ?
C5B C4B Fe1B 69.36(18) . . ?
C4B C5B C1B 108.2(3) . . ?
C4B C5B Fe1B 70.14(18) . . ?
C1B C5B Fe1B 71.89(18) . . ?
C7B C6B C10B 108.2(2) . . ?
C7B C6B C61B 125.6(3) . . ?
C10B C6B C61B 125.9(3) . . ?
C7B C6B Fe1B 69.27(16) . . ?
C10B C6B Fe1B 70.57(16) . . ?
C61B C6B Fe1B 130.5(2) . . ?
C6B C7B C8B 108.1(2) . . ?
C6B C7B C51B 124.7(2) . . ?
C8B C7B C51B 126.9(3) . . ?
C6B C7B Fe1B 69.92(16) . . ?
C8B C7B Fe1B 70.24(16) . . ?
C51B C7B Fe1B 131.0(2) . . ?
C9B C8B C7B 107.5(2) . . ?
C9B C8B C41B 126.1(3) . . ?
C7B C8B C41B 126.1(3) . . ?
C9B C8B Fe1B 69.85(17) . . ?
C7B C8B Fe1B 68.91(16) . . ?
C41B C8B Fe1B 132.1(2) . . ?
C8B C9B C10B 108.9(2) . . ?
C8B C9B C31B 124.2(2) . . ?
C10B C9B C31B 126.7(3) . . ?
C8B C9B Fe1B 69.69(17) . . ?
C10B C9B Fe1B 70.31(17) . . ?
C31B C9B Fe1B 129.5(2) . . ?
C9B C10B C6B 107.3(2) . . ?
C9B C10B C21B 127.7(3) . . ?
C6B C10B C21B 123.9(2) . . ?
C9B C10B Fe1B 69.36(16) . . ?
C6B C10B Fe1B 68.79(16) . . ?
C21B C10B Fe1B 136.4(2) . . ?
C12B C11B C13B 110.5(4) . . ?
C12B C11B C14B 109.8(3) . . ?
C13B C11B C14B 108.5(4) . . ?
C12B C11B P1B 111.1(3) . . ?
C13B C11B P1B 107.5(3) . . ?
C14B C11B P1B 109.4(3) . . ?
C16B C15B C18B 111.0(3) . . ?
C16B C15B C17B 109.5(4) . . ?
C18B C15B C17B 107.6(3) . . ?
C16B C15B P1B 111.0(3) . . ?
C18B C15B P1B 106.1(3) . . ?
C17B C15B P1B 111.5(3) . . ?
C26B C21B C22B 117.7(3) . . ?
C26B C21B C10B 119.1(3) . . ?
C22B C21B C10B 123.1(3) . . ?
C21B C22B C23B 121.2(3) . . ?
C24B C23B C22B 120.0(3) . . ?
C25B C24B C23B 119.7(3) . . ?
C24B C25B C26B 120.1(3) . . ?
C21B C26B C25B 121.4(3) . . ?
C36B C31B C32B 118.5(3) . . ?
C36B C31B C9B 121.3(3) . . ?
C32B C31B C9B 120.1(3) . . ?
C33B C32B C31B 120.5(3) . . ?
C34B C33B C32B 119.8(3) . . ?
C35B C34B C33B 120.3(3) . . ?
C34B C35B C36B 120.2(3) . . ?
C35B C36B C31B 120.8(3) . . ?
C46B C41B C42B 118.2(3) . . ?
C46B C41B C8B 122.9(3) . . ?
C42B C41B C8B 118.8(3) . . ?
C43B C42B C41B 121.2(3) . . ?
C42B C43B C44B 119.4(4) . . ?
C45B C44B C43B 120.0(3) . . ?
C44B C45B C46B 120.1(3) . . ?
C45B C46B C41B 121.1(3) . . ?
C56B C51B C52B 118.4(3) . . ?
C56B C51B C7B 121.9(3) . . ?
C52B C51B C7B 119.4(3) . . ?
C53B C52B C51B 120.6(3) . . ?
C54B C53B C52B 120.3(3) . . ?
C55B C54B C53B 119.8(3) . . ?
C54B C55B C56B 119.8(3) . . ?
C55B C56B C51B 121.0(3) . . ?
C66B C61B C62B 118.9(3) . . ?
C66B C61B C6B 119.1(3) . . ?
C62B C61B C6B 121.9(3) . . ?
C63B C62B C61B 120.1(4) . . ?
C62B C63B C64B 120.1(4) . . ?
C65B C64B C63B 120.3(3) . . ?
C64B C65B C66B 119.7(4) . . ?
C65B C66B C61B 120.9(3) . . ?
C71A B1A C81A 114.4(3) . . ?
C71A B1A C91A 116.4(3) . . ?
C81A B1A C91A 111.5(3) . . ?
C72A C71A C76A 120.0 . . ?
C72A C71A B1A 118.4(2) . . ?
C76A C71A B1A 121.6(2) . . ?
F1A C72A C73A 116.0(3) . . ?
F1A C72A C71A 124.0(3) . . ?
C73A C72A C71A 120.0 . . ?
F2A C73A C72A 121.1(3) . . ?
F2A C73A C74A 118.8(3) . . ?
C72A C73A C74A 120.0 . . ?
F3A C74A C73A 120.2(3) . . ?
F3A C74A C75A 119.8(3) . . ?
C73A C74A C75A 120.0 . . ?
F4A C75A C76A 121.2(3) . . ?
F4A C75A C74A 118.8(3) . . ?
C76A C75A C74A 120.0 . . ?
F5A C76A C75A 117.2(3) . . ?
F5A C76A C71A 122.8(3) . . ?
C75A C76A C71A 120.0 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A B1A 120.9(2) . . ?
C86A C81A B1A 119.1(2) . . ?
F6A C82A C81A 124.4(3) . . ?
F6A C82A C83A 115.6(3) . . ?
C81A C82A C83A 120.0 . . ?
F7A C83A C84A 118.4(3) . . ?
F7A C83A C82A 121.5(3) . . ?
C84A C83A C82A 120.0 . . ?
F8A C84A C83A 121.7(3) . . ?
F8A C84A C85A 118.3(3) . . ?
C83A C84A C85A 120.0 . . ?
F9A C85A C86A 118.5(3) . . ?
F9A C85A C84A 121.5(3) . . ?
C86A C85A C84A 120.0 . . ?
F10A C86A C85A 118.5(2) . . ?
F10A C86A C81A 121.5(2) . . ?
C85A C86A C81A 120.0 . . ?
C92A C91A C96A 120.0 . . ?
C92A C91A B1A 117.6(2) . . ?
C96A C91A B1A 122.3(2) . . ?
F11A C92A C91A 122.7(3) . . ?
F11A C92A C93A 117.3(3) . . ?
C91A C92A C93A 120.0 . . ?
F12A C93A C92A 119.9(4) . . ?
F12A C93A C94A 120.1(4) . . ?
C92A C93A C94A 120.0 . . ?
F13A C94A C95A 120.8(3) . . ?
F13A C94A C93A 119.2(3) . . ?
C95A C94A C93A 120.0 . . ?
F14A C95A C94A 119.2(3) . . ?
F14A C95A C96A 120.8(3) . . ?
C94A C95A C96A 120.0 . . ?
F15A C96A C95A 115.5(3) . . ?
F15A C96A C91A 124.5(3) . . ?
C95A C96A C91A 120.0 . . ?
C71$ B1$ C81$ 115.7(4) . . ?
C71$ B1$ C91$ 115.8(3) . . ?
C81$ B1$ C91$ 112.3(3) . . ?
C72$ C71$ C76$ 120.0 . . ?
C72$ C71$ B1$ 119.5(3) . . ?
C76$ C71$ B1$ 119.9(3) . . ?
F1$ C72$ C71$ 124.4(3) . . ?
F1$ C72$ C73$ 115.5(3) . . ?
C71$ C72$ C73$ 120.0 . . ?
F2$ C73$ C72$ 121.2(3) . . ?
F2$ C73$ C74$ 118.7(3) . . ?
C72$ C73$ C74$ 120.0 . . ?
F3$ C74$ C75$ 119.6(3) . . ?
F3$ C74$ C73$ 120.3(3) . . ?
C75$ C74$ C73$ 120.0 . . ?
F4$ C75$ C74$ 119.3(3) . . ?
F4$ C75$ C76$ 120.7(3) . . ?
C74$ C75$ C76$ 120.0 . . ?
F5$ C76$ C75$ 117.9(3) . . ?
F5$ C76$ C71$ 122.0(3) . . ?
C75$ C76$ C71$ 120.0 . . ?
C82$ C81$ C86$ 120.0 . . ?
C82$ C81$ B1$ 119.3(3) . . ?
C86$ C81$ B1$ 120.5(3) . . ?
F6$ C82$ C81$ 124.1(4) . . ?
F6$ C82$ C83$ 115.9(4) . . ?
C81$ C82$ C83$ 120.0 . . ?
F7$ C83$ C82$ 121.7(4) . . ?
F7$ C83$ C84$ 118.3(4) . . ?
C82$ C83$ C84$ 120.0 . . ?
F8$ C84$ C85$ 118.7(3) . . ?
F8$ C84$ C83$ 121.2(3) . . ?
C85$ C84$ C83$ 120.0 . . ?
F9$ C85$ C86$ 118.6(3) . . ?
F9$ C85$ C84$ 121.3(3) . . ?
C86$ C85$ C84$ 120.0 . . ?
F10$ C86$ C85$ 117.8(3) . . ?
F10$ C86$ C81$ 122.2(3) . . ?
C85$ C86$ C81$ 120.0 . . ?
C92$ C91$ C96$ 120.0 . . ?
C92$ C91$ B1$ 120.0(3) . . ?
C96$ C91$ B1$ 119.8(3) . . ?
F11$ C92$ C91$ 123.5(4) . . ?
F11$ C92$ C93$ 116.5(4) . . ?
C91$ C92$ C93$ 120.0 . . ?
F12$ C93$ C92$ 120.1(4) . . ?
F12$ C93$ C94$ 119.8(4) . . ?
C92$ C93$ C94$ 120.0 . . ?
F13$ C94$ C95$ 120.4(4) . . ?
F13$ C94$ C93$ 119.4(4) . . ?
C95$ C94$ C93$ 120.0 . . ?
F14$ C95$ C94$ 119.5(4) . . ?
F14$ C95$ C96$ 120.5(4) . . ?
C94$ C95$ C96$ 120.0 . . ?
F15$ C96$ C95$ 116.3(3) . . ?
F15$ C96$ C91$ 123.3(3) . . ?
C95$ C96$ C91$ 120.0 . . ?
C91B B1B C81B 114.7(4) . . ?
C91B B1B C71B 115.3(4) . . ?
C81B B1B C71B 112.7(4) . . ?
C76B C71B C72B 119.11(19) . . ?
C76B C71B B1B 120.3(3) . . ?
C72B C71B B1B 120.5(3) . . ?
F1B C72B C73B 118.6(4) . . ?
F1B C72B C71B 120.6(4) . . ?
C73B C72B C71B 120.72(19) . . ?
F2B C73B C72B 119.1(4) . . ?
F2B C73B C74B 121.0(4) . . ?
C72B C73B C74B 119.9(2) . . ?
F3B C74B C73B 119.1(4) . . ?
F3B C74B C75B 121.3(4) . . ?
C73B C74B C75B 119.6(2) . . ?
F4B C75B C74B 119.0(4) . . ?
F4B C75B C76B 120.7(3) . . ?
C74B C75B C76B 120.2(2) . . ?
F5B C76B C71B 124.1(4) . . ?
F5B C76B C75B 115.7(3) . . ?
C71B C76B C75B 120.0(2) . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B B1B 120.7(3) . . ?
C86B C81B B1B 119.3(3) . . ?
F6B C82B C81B 123.8(3) . . ?
F6B C82B C83B 116.2(3) . . ?
C81B C82B C83B 120.0 . . ?
F7B C83B C84B 120.0(3) . . ?
F7B C83B C82B 120.0(3) . . ?
C84B C83B C82B 120.0 . . ?
F8B C84B C83B 118.4(4) . . ?
F8B C84B C85B 121.6(4) . . ?
C83B C84B C85B 120.0 . . ?
F9B C85B C86B 121.7(4) . . ?
F9B C85B C84B 118.3(4) . . ?
C86B C85B C84B 120.0 . . ?
F10B C86B C85B 116.4(3) . . ?
F10B C86B C81B 123.6(3) . . ?
C85B C86B C81B 120.0 . . ?
C92B C91B C96B 120.0 . . ?
C92B C91B B1B 121.9(4) . . ?
C96B C91B B1B 118.0(4) . . ?
F11B C92B C91B 120.7(5) . . ?
F11B C92B C93B 119.3(5) . . ?
C91B C92B C93B 120.0 . . ?
F12B C93B C94B 122.3(5) . . ?
F12B C93B C92B 117.6(5) . . ?
C94B C93B C92B 120.0 . . ?
F13B C94B C93B 116.6(5) . . ?
F13B C94B C95B 123.4(5) . . ?
C93B C94B C95B 120.0 . . ?
F14B C95B C96B 123.2(5) . . ?
F14B C95B C94B 116.8(5) . . ?
C96B C95B C94B 120.0 . . ?
F15B C96B C95B 114.9(5) . . ?
F15B C96B C91B 125.1(5) . . ?
C95B C96B C91B 120.0 . . ?
C91* B1* C81* 115.7(4) . . ?
C91* B1* C71* 115.2(4) . . ?
C81* B1* C71* 113.3(4) . . ?
C72* C71* C76* 120.0 . . ?
C72* C71* B1* 121.9(3) . . ?
C76* C71* B1* 118.0(3) . . ?
F1* C72* C73* 118.2(4) . . ?
F1* C72* C71* 121.8(4) . . ?
C73* C72* C71* 120.0 . . ?
F2* C73* C72* 119.5(4) . . ?
F2* C73* C74* 120.4(4) . . ?
C72* C73* C74* 120.0 . . ?
F3* C74* C75* 121.1(4) . . ?
F3* C74* C73* 118.9(4) . . ?
C75* C74* C73* 120.0 . . ?
F4* C75* C74* 119.8(3) . . ?
F4* C75* C76* 120.2(3) . . ?
C74* C75* C76* 120.0 . . ?
F5* C76* C75* 116.0(3) . . ?
F5* C76* C71* 124.0(3) . . ?
C75* C76* C71* 120.0 . . ?
C82* C81* C86* 120.0 . . ?
C82* C81* B1* 119.9(3) . . ?
C86* C81* B1* 120.1(3) . . ?
F6* C82* C83* 116.3(3) . . ?
F6* C82* C81* 123.6(3) . . ?
C83* C82* C81* 120.0 . . ?
F7* C83* C82* 120.0(4) . . ?
F7* C83* C84* 119.8(4) . . ?
C82* C83* C84* 120.0 . . ?
F8* C84* C85* 121.5(4) . . ?
F8* C84* C83* 118.5(4) . . ?
C85* C84* C83* 120.0 . . ?
F9* C85* C84* 118.6(4) . . ?
F9* C85* C86* 121.4(4) . . ?
C84* C85* C86* 120.0 . . ?
F10* C86* C85* 115.9(4) . . ?
F10* C86* C81* 124.0(4) . . ?
C85* C86* C81* 120.0 . . ?
C92* C91* C96* 120.0 . . ?
C92* C91* B1* 122.8(4) . . ?
C96* C91* B1* 117.2(4) . . ?
F11* C92* C93* 119.1(5) . . ?
F11* C92* C91* 120.9(5) . . ?
C93* C92* C91* 120.0 . . ?
F12* C93* C94* 121.9(5) . . ?
F12* C93* C92* 118.1(5) . . ?
C94* C93* C92* 120.0 . . ?
F13* C94* C93* 116.7(5) . . ?
F13* C94* C95* 123.3(5) . . ?
C93* C94* C95* 120.0 . . ?
F14* C95* C96* 122.9(5) . . ?
F14* C95* C94* 117.1(5) . . ?
C96* C95* C94* 120.0 . . ?
F15* C96* C95* 114.7(5) . . ?
F15* C96* C91* 125.2(5) . . ?
C95* C96* C91* 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.068

_vrf_PLAT220_k08177              
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.58 Ratio
RESPONSE: One of the t-butyl C atoms [C13B] has a larger than normal
anisotropic displacement parameter [ADP]. This may be the result of
borderline disorder.
In this case the disorder was not modelled as it is very slight
and does not improve the refinement. Neither is there any residual
electron density in the vicinity of this atom.
;
# end Validation Reply Form

_vrf_PLAT222_k08177              
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.24 Ratio

RESPONSE: H atom attached to one of the C atoms with a larger tthan
normal ADP
;
# end Validation Reply Form

_vrf_PLAT230_k08177              
;
PROBLEM: Hirshfeld Test Diff for C74A -- C75A .. 7.04 su

RESPONSE: The following response refers to the remainder of the B-alerts.
There are two independent (F5Ph)3BH molecules in the assymmetric unit.
In both of these molecules all the atoms are disordered over two sites.
The occupancies ratios are 72:28 and 57:43. With considerable
difficulty the 'whole molecule disorder' was modelled in both cases.
This required a number of least-squares constraints/restarints.
The authors believe that the best possible disorder model has been
applied to the structure refinement giving believable geometries for
both the minimum and maximum components . However the complexity of
modelling the physical disorder againt the X-ray data has manifest in
some of the observations described in these B-alerts.
;
# end Validation Reply Form