#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005353
loop_
_publ_author_name
'Franken, Andreas'
'Hodson, Bruce E.'
'McGrath, Thomas D.'
'Stone, F Gordon A'
_publ_section_title
;
 Synthesis and reactivity of fluorinated ferracarborane anions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2254
_journal_page_last               2262
_journal_paper_doi               10.1039/b701219e
_journal_year                    2007
_chemical_formula_sum            'C43 H35 B7 F3 Fe2 N O6 P2'
_chemical_formula_weight         968.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6161(9)
_cell_length_b                   13.4715(8)
_cell_length_c                   20.3842(10)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.40
_cell_volume                     4372.3(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker-Nonius X-8 Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                4517
_reflns_number_total             7982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701219e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7005353
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'
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
Fe6 Fe 0.28673(6) 0.27101(7) 0.15836(5) 0.0237(3) Uani 1 1 d . . .
Fe7 Fe 0.14983(6) 0.24993(8) 0.19891(5) 0.0340(3) Uani 1 1 d . . .
P2 P 0.22033(10) 0.65616(13) 0.48057(8) 0.0196(4) Uani 1 1 d . . .
P1 P 0.29147(10) 0.82893(13) 0.42378(8) 0.0204(4) Uani 1 1 d . . .
C1 C 0.3050(5) 0.3405(7) 0.3138(5) 0.057(2) Uani 1 1 d . . .
H1 H 0.3445 0.3335 0.3683 0.068 Uiso 1 1 calc R . .
B3 B 0.2806(6) 0.2460(8) 0.2677(5) 0.052(3) Uani 1 1 d . . .
H3 H 0.3009 0.1698 0.2875 0.063 Uiso 1 1 calc R . .
B2 B 0.3432(6) 0.3633(7) 0.2482(5) 0.049(3) Uani 1 1 d . . .
H2 H 0.4111 0.3783 0.2538 0.059 Uiso 1 1 calc R . .
B5 B 0.2669(6) 0.4409(7) 0.2726(5) 0.048(3) Uani 1 1 d . . .
H5 H 0.2771 0.5160 0.2971 0.057 Uiso 1 1 calc R . .
B4 B 0.2061(5) 0.3386(7) 0.2905(4) 0.035(2) Uani 1 1 d . . .
H4 H 0.1693 0.3350 0.3287 0.042 Uiso 1 1 calc R . .
B8 B 0.1669(6) 0.4117(7) 0.2117(5) 0.039(2) Uani 1 1 d . . .
B10 B 0.1804(7) 0.3621(8) 0.1373(5) 0.049(3) Uani 1 1 d . . .
B9 B 0.2631(6) 0.4245(7) 0.1861(5) 0.045(3) Uani 1 1 d . . .
F8 F 0.1012(3) 0.4767(3) 0.2022(2) 0.0537(13) Uani 1 1 d . . .
F9 F 0.2861(3) 0.5087(4) 0.1541(3) 0.0655(15) Uani 1 1 d . . .
F10 F 0.1314(3) 0.3964(4) 0.0746(2) 0.0620(14) Uani 1 1 d . . .
C63 C 0.2278(5) 0.2253(6) 0.0762(4) 0.0364(19) Uani 1 1 d . . .
C62 C 0.3619(5) 0.3236(5) 0.1219(4) 0.0332(18) Uani 1 1 d . . .
C61 C 0.3461(6) 0.1597(6) 0.1854(4) 0.047(2) Uani 1 1 d . . .
C73 C 0.0774(5) 0.2318(7) 0.1159(4) 0.049(2) Uani 1 1 d . . .
C72 C 0.0641(5) 0.2593(5) 0.2345(4) 0.0332(18) Uani 1 1 d . . .
C71 C 0.1724(5) 0.1199(7) 0.2187(4) 0.042(2) Uani 1 1 d . . .
O63 O 0.1933(3) 0.1970(4) 0.0227(3) 0.0514(15) Uani 1 1 d . . .
O62 O 0.4068(3) 0.3578(4) 0.0956(3) 0.0534(16) Uani 1 1 d . . .
O61 O 0.3862(5) 0.0910(5) 0.2017(3) 0.089(3) Uani 1 1 d . . .
O72 O 0.0072(3) 0.2663(4) 0.2553(3) 0.0411(14) Uani 1 1 d . . .
O71 O 0.1861(4) 0.0371(5) 0.2292(3) 0.0616(18) Uani 1 1 d . . .
O73 O 0.0288(4) 0.2159(5) 0.0642(3) 0.071(2) Uani 1 1 d . . .
N1 N 0.2326(3) 0.7388(4) 0.4282(2) 0.0239(13) Uani 1 1 d . . .
C112 C 0.3440(4) 0.7127(5) 0.3334(3) 0.0289(17) Uani 1 1 d . . .
H112 H 0.3217 0.6590 0.3529 0.035 Uiso 1 1 calc R . .
C116 C 0.3665(4) 0.8873(5) 0.3234(3) 0.0271(16) Uani 1 1 d . . .
H116 H 0.3590 0.9539 0.3358 0.033 Uiso 1 1 calc R . .
C111 C 0.3356(4) 0.8079(5) 0.3542(3) 0.0203(15) Uani 1 1 d . . .
C115 C 0.4079(4) 0.8673(5) 0.2747(3) 0.0310(18) Uani 1 1 d . . .
H115 H 0.4303 0.9206 0.2549 0.037 Uiso 1 1 calc R . .
C114 C 0.4171(4) 0.7719(5) 0.2549(3) 0.0296(17) Uani 1 1 d . . .
H114 H 0.4454 0.7592 0.2213 0.036 Uiso 1 1 calc R . .
C113 C 0.3848(5) 0.6940(6) 0.2839(4) 0.039(2) Uani 1 1 d . . .
H113 H 0.3905 0.6278 0.2699 0.047 Uiso 1 1 calc R . .
C121 C 0.2316(4) 0.9424(5) 0.4100(3) 0.0228(16) Uani 1 1 d . . .
C126 C 0.1452(4) 0.9390(6) 0.3829(3) 0.0288(17) Uani 1 1 d . . .
H126 H 0.1178 0.8772 0.3699 0.035 Uiso 1 1 calc R . .
C125 C 0.0982(5) 1.0263(6) 0.3748(4) 0.038(2) Uani 1 1 d . . .
H125 H 0.0388 1.0235 0.3567 0.045 Uiso 1 1 calc R . .
C124 C 0.1374(5) 1.1165(6) 0.3928(4) 0.041(2) Uani 1 1 d . . .
H124 H 0.1050 1.1756 0.3877 0.049 Uiso 1 1 calc R . .
C122 C 0.2709(4) 1.0338(5) 0.4273(3) 0.0285(17) Uani 1 1 d . . .
H122 H 0.3303 1.0365 0.4455 0.034 Uiso 1 1 calc R . .
C123 C 0.2250(5) 1.1210(6) 0.4185(4) 0.039(2) Uani 1 1 d . . .
H123 H 0.2525 1.1831 0.4298 0.047 Uiso 1 1 calc R . .
C132 C 0.4601(4) 0.8180(5) 0.4985(3) 0.0246(16) Uani 1 1 d . . .
H132 H 0.4695 0.7914 0.4581 0.029 Uiso 1 1 calc R . .
C131 C 0.3795(4) 0.8479(5) 0.4988(3) 0.0209(15) Uani 1 1 d . . .
C134 C 0.5119(4) 0.8667(5) 0.6167(3) 0.0314(18) Uani 1 1 d . . .
H134 H 0.5572 0.8728 0.6573 0.038 Uiso 1 1 calc R . .
C136 C 0.3660(4) 0.8878(5) 0.5579(3) 0.0248(16) Uani 1 1 d . . .
H136 H 0.3114 0.9088 0.5577 0.030 Uiso 1 1 calc R . .
C133 C 0.5265(4) 0.8278(5) 0.5581(3) 0.0277(17) Uani 1 1 d . . .
H133 H 0.5815 0.8079 0.5586 0.033 Uiso 1 1 calc R . .
C135 C 0.4321(4) 0.8968(5) 0.6167(3) 0.0289(17) Uani 1 1 d . . .
H135 H 0.4229 0.9235 0.6571 0.035 Uiso 1 1 calc R . .
C216 C 0.1012(4) 0.5059(5) 0.4670(3) 0.0237(16) Uani 1 1 d . . .
H216 H 0.1221 0.4986 0.5153 0.028 Uiso 1 1 calc R . .
C215 C 0.0368(4) 0.4450(5) 0.4304(4) 0.0344(18) Uani 1 1 d . . .
H215 H 0.0149 0.3949 0.4533 0.041 Uiso 1 1 calc R . .
C211 C 0.1360(4) 0.5779(5) 0.4341(3) 0.0195(15) Uani 1 1 d . . .
C212 C 0.1030(4) 0.5890(5) 0.3631(3) 0.0240(16) Uani 1 1 d . . .
H212 H 0.1264 0.6369 0.3396 0.029 Uiso 1 1 calc R . .
C213 C 0.0365(4) 0.5306(5) 0.3271(4) 0.0336(18) Uani 1 1 d . . .
H213 H 0.0126 0.5406 0.2793 0.040 Uiso 1 1 calc R . .
C214 C 0.0045(4) 0.4575(5) 0.3606(4) 0.0289(17) Uani 1 1 d . . .
H214 H -0.0397 0.4158 0.3353 0.035 Uiso 1 1 calc R . .
C222 C 0.1486(4) 0.7979(5) 0.5443(4) 0.0296(17) Uani 1 1 d . . .
H222 H 0.1351 0.8309 0.5013 0.036 Uiso 1 1 calc R . .
C226 C 0.2113(4) 0.6598(5) 0.6162(3) 0.0255(16) Uani 1 1 d . . .
H226 H 0.2406 0.5984 0.6232 0.031 Uiso 1 1 calc R . .
C225 C 0.1866(4) 0.7032(6) 0.6694(4) 0.0327(18) Uani 1 1 d . . .
H225 H 0.1991 0.6707 0.7125 0.039 Uiso 1 1 calc R . .
C221 C 0.1931(4) 0.7068(5) 0.5527(3) 0.0229(15) Uani 1 1 d . . .
C224 C 0.1447(5) 0.7911(6) 0.6606(4) 0.037(2) Uani 1 1 d . . .
H224 H 0.1289 0.8199 0.6976 0.045 Uiso 1 1 calc R . .
C223 C 0.1249(4) 0.8391(5) 0.5977(4) 0.0346(19) Uani 1 1 d . . .
H223 H 0.0951 0.9001 0.5915 0.042 Uiso 1 1 calc R . .
C231 C 0.3105(4) 0.5765(5) 0.5139(3) 0.0217(16) Uani 1 1 d . . .
C236 C 0.3149(4) 0.4828(5) 0.4856(3) 0.0264(17) Uani 1 1 d . . .
H236 H 0.2690 0.4587 0.4497 0.032 Uiso 1 1 calc R . .
C232 C 0.3803(4) 0.6101(6) 0.5666(3) 0.0296(17) Uani 1 1 d . . .
H232 H 0.3785 0.6738 0.5861 0.036 Uiso 1 1 calc R . .
C233 C 0.4508(4) 0.5524(6) 0.5902(3) 0.0313(18) Uani 1 1 d . . .
H233 H 0.4973 0.5763 0.6256 0.038 Uiso 1 1 calc R . .
C234 C 0.4537(4) 0.4597(6) 0.5624(4) 0.0342(19) Uani 1 1 d . . .
H234 H 0.5021 0.4193 0.5792 0.041 Uiso 1 1 calc R . .
C235 C 0.3865(5) 0.4250(6) 0.5100(4) 0.039(2) Uani 1 1 d . . .
H235 H 0.3894 0.3613 0.4908 0.047 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C62 Fe6 C63 90.4(3) . . ?
C62 Fe6 C61 94.1(3) . . ?
C63 Fe6 C61 96.1(4) . . ?
C62 Fe6 B10 109.5(4) . . ?
C63 Fe6 B10 78.8(4) . . ?
C61 Fe6 B10 155.7(4) . . ?
C62 Fe6 B2 86.5(3) . . ?
C63 Fe6 B2 165.1(4) . . ?
C61 Fe6 B2 98.7(4) . . ?
B10 Fe6 B2 88.5(4) . . ?
C62 Fe6 B9 86.1(3) . . ?
C63 Fe6 B9 118.2(4) . . ?
C61 Fe6 B9 145.8(4) . . ?
B10 Fe6 B9 45.8(4) . . ?
B2 Fe6 B9 47.1(4) . . ?
C62 Fe6 B3 134.5(3) . . ?
C63 Fe6 B3 134.2(3) . . ?
C61 Fe6 B3 75.6(3) . . ?
B10 Fe6 B3 90.9(4) . . ?
B2 Fe6 B3 52.8(3) . . ?
B9 Fe6 B3 80.1(3) . . ?
C62 Fe6 Fe7 160.8(2) . . ?
C63 Fe6 Fe7 88.1(2) . . ?
C61 Fe6 Fe7 105.1(3) . . ?
B10 Fe6 Fe7 51.4(3) . . ?
B2 Fe6 Fe7 90.0(2) . . ?
B9 Fe6 Fe7 77.8(2) . . ?
B3 Fe6 Fe7 53.0(2) . . ?
C72 Fe7 C73 89.7(3) . . ?
C72 Fe7 C71 96.7(3) . . ?
C73 Fe7 C71 96.8(4) . . ?
C72 Fe7 B10 123.2(3) . . ?
C73 Fe7 B10 75.4(4) . . ?
C71 Fe7 B10 138.8(3) . . ?
C72 Fe7 B4 79.0(3) . . ?
C73 Fe7 B4 152.7(4) . . ?
C71 Fe7 B4 109.0(4) . . ?
B10 Fe7 B4 90.0(4) . . ?
C72 Fe7 B8 88.4(3) . . ?
C73 Fe7 B8 106.0(4) . . ?
C71 Fe7 B8 156.6(4) . . ?
B10 Fe7 B8 47.2(3) . . ?
B4 Fe7 B8 49.5(3) . . ?
C72 Fe7 B3 119.8(3) . . ?
C73 Fe7 B3 149.7(3) . . ?
C71 Fe7 B3 74.6(4) . . ?
B10 Fe7 B3 91.9(4) . . ?
B4 Fe7 B3 51.2(3) . . ?
B8 Fe7 B3 83.1(4) . . ?
C72 Fe7 Fe6 168.3(2) . . ?
C73 Fe7 Fe6 97.2(2) . . ?
C71 Fe7 Fe6 91.8(2) . . ?
B10 Fe7 Fe6 50.6(3) . . ?
B4 Fe7 Fe6 90.7(2) . . ?
B8 Fe7 Fe6 80.7(2) . . ?
B3 Fe7 Fe6 55.1(2) . . ?
N1 P2 C221 113.2(3) . . ?
N1 P2 C211 106.7(3) . . ?
C221 P2 C211 108.3(3) . . ?
N1 P2 C231 114.5(3) . . ?
C221 P2 C231 107.1(3) . . ?
C211 P2 C231 106.7(3) . . ?
N1 P1 C111 108.9(3) . . ?
N1 P1 C121 109.8(3) . . ?
C111 P1 C121 110.0(3) . . ?
N1 P1 C131 115.2(3) . . ?
C111 P1 C131 106.0(3) . . ?
C121 P1 C131 106.8(3) . . ?
B3 C1 B4 74.7(6) . . ?
B3 C1 B5 111.7(8) . . ?
B4 C1 B5 68.7(6) . . ?
B3 C1 B2 76.1(6) . . ?
B4 C1 B2 111.4(7) . . ?
B5 C1 B2 67.2(6) . . ?
B3 C1 H1 120.3 . . ?
B4 C1 H1 124.2 . . ?
B5 C1 H1 127.9 . . ?
B2 C1 H1 124.3 . . ?
C1 B3 B4 52.9(5) . . ?
C1 B3 B2 54.2(5) . . ?
B4 B3 B2 86.7(6) . . ?
C1 B3 Fe7 113.5(6) . . ?
B4 B3 Fe7 63.4(4) . . ?
B2 B3 Fe7 109.1(6) . . ?
C1 B3 Fe6 113.0(6) . . ?
B4 B3 Fe6 110.8(6) . . ?
B2 B3 Fe6 61.1(4) . . ?
Fe7 B3 Fe6 71.9(3) . . ?
C1 B3 H3 121.9 . . ?
B4 B3 H3 131.4 . . ?
B2 B3 H3 132.7 . . ?
Fe7 B3 H3 112.9 . . ?
Fe6 B3 H3 113.3 . . ?
C1 B2 B9 106.3(7) . . ?
C1 B2 B5 55.3(5) . . ?
B9 B2 B5 58.9(5) . . ?
C1 B2 B3 49.7(5) . . ?
B9 B2 B3 100.6(6) . . ?
B5 B2 B3 87.5(6) . . ?
C1 B2 Fe6 113.4(6) . . ?
B9 B2 Fe6 67.0(5) . . ?
B5 B2 Fe6 112.9(6) . . ?
B3 B2 Fe6 66.0(4) . . ?
C1 B2 H2 123.8 . . ?
B9 B2 H2 121.4 . . ?
B5 B2 H2 129.0 . . ?
B3 B2 H2 133.8 . . ?
Fe6 B2 H2 111.5 . . ?
C1 B5 B9 108.1(7) . . ?
C1 B5 B8 108.7(7) . . ?
B9 B5 B8 61.6(5) . . ?
C1 B5 B4 54.4(5) . . ?
B9 B5 B4 104.2(6) . . ?
B8 B5 B4 61.1(5) . . ?
C1 B5 B2 57.5(5) . . ?
B9 B5 B2 58.8(5) . . ?
B8 B5 B2 105.3(6) . . ?
B4 B5 B2 95.2(6) . . ?
C1 B5 H5 122.3 . . ?
B9 B5 H5 121.1 . . ?
B8 B5 H5 119.7 . . ?
B4 B5 H5 128.5 . . ?
B2 B5 H5 127.7 . . ?
C1 B4 B5 56.9(5) . . ?
C1 B4 B8 109.5(6) . . ?
B5 B4 B8 59.5(5) . . ?
C1 B4 B3 52.4(5) . . ?
B5 B4 B3 90.6(5) . . ?
B8 B4 B3 103.3(6) . . ?
C1 B4 Fe7 114.9(5) . . ?
B5 B4 Fe7 111.8(5) . . ?
B8 B4 Fe7 65.7(4) . . ?
B3 B4 Fe7 65.4(4) . . ?
C1 B4 H4 121.4 . . ?
B5 B4 H4 128.4 . . ?
B8 B4 H4 120.2 . . ?
B3 B4 H4 131.6 . . ?
Fe7 B4 H4 112.6 . . ?
F8 B8 B10 114.8(7) . . ?
F8 B8 B5 119.8(7) . . ?
B10 B8 B5 111.2(6) . . ?
F8 B8 B9 128.8(7) . . ?
B10 B8 B9 56.1(5) . . ?
B5 B8 B9 57.9(5) . . ?
F8 B8 B4 122.5(6) . . ?
B10 B8 B4 117.2(7) . . ?
B5 B8 B4 59.4(5) . . ?
B9 B8 B4 100.4(6) . . ?
F8 B8 Fe7 123.0(6) . . ?
B10 B8 Fe7 63.8(5) . . ?
B5 B8 Fe7 111.0(5) . . ?
B9 B8 Fe7 98.8(5) . . ?
B4 B8 Fe7 64.8(4) . . ?
F10 B10 B9 123.2(8) . . ?
F10 B10 B8 119.4(7) . . ?
B9 B10 B8 64.8(6) . . ?
F10 B10 Fe6 128.7(6) . . ?
B9 B10 Fe6 70.8(5) . . ?
B8 B10 Fe6 111.1(6) . . ?
F10 B10 Fe7 127.5(7) . . ?
B9 B10 Fe7 107.5(6) . . ?
B8 B10 Fe7 69.0(4) . . ?
Fe6 B10 Fe7 78.0(3) . . ?
F9 B9 B10 114.4(7) . . ?
F9 B9 B2 117.3(7) . . ?
B10 B9 B2 121.1(7) . . ?
F9 B9 B5 115.1(7) . . ?
B10 B9 B5 116.5(6) . . ?
B2 B9 B5 62.3(5) . . ?
F9 B9 B8 125.5(7) . . ?
B10 B9 B8 59.1(5) . . ?
B2 B9 B8 107.1(6) . . ?
B5 B9 B8 60.6(5) . . ?
F9 B9 Fe6 122.8(5) . . ?
B10 B9 Fe6 63.5(5) . . ?
B2 B9 Fe6 65.9(4) . . ?
B5 B9 Fe6 114.6(6) . . ?
B8 B9 Fe6 102.7(5) . . ?
O63 C63 Fe6 176.9(6) . . ?
O62 C62 Fe6 176.5(7) . . ?
O61 C61 Fe6 177.2(8) . . ?
O73 C73 Fe7 176.1(8) . . ?
O72 C72 Fe7 177.7(7) . . ?
O71 C71 Fe7 178.0(8) . . ?
P1 N1 P2 140.8(4) . . ?
C111 C112 C113 120.5(6) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C115 C116 C111 119.4(6) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
C112 C111 C116 119.3(5) . . ?
C112 C111 P1 119.5(5) . . ?
C116 C111 P1 121.0(5) . . ?
C114 C115 C116 120.9(6) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C114 C113 119.7(6) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C113 C112 120.1(7) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C126 C121 C122 119.2(6) . . ?
C126 C121 P1 119.8(5) . . ?
C122 C121 P1 120.9(5) . . ?
C121 C126 C125 120.1(7) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C124 C125 C126 120.4(7) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C124 C123 120.0(7) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C122 C121 121.1(7) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 119.2(7) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C133 C132 C131 119.2(6) . . ?
C133 C132 H132 120.4 . . ?
C131 C132 H132 120.4 . . ?
C136 C131 C132 120.3(6) . . ?
C136 C131 P1 119.6(5) . . ?
C132 C131 P1 120.0(5) . . ?
C135 C134 C133 120.9(7) . . ?
C135 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C135 C136 C131 120.0(6) . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C134 C133 C132 119.8(6) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C136 C135 C134 119.8(6) . . ?
C136 C135 H135 120.1 . . ?
C134 C135 H135 120.1 . . ?
C215 C216 C211 121.0(6) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
C214 C215 C216 119.7(6) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C216 C211 C212 118.6(6) . . ?
C216 C211 P2 121.5(5) . . ?
C212 C211 P2 119.9(5) . . ?
C213 C212 C211 120.3(6) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C212 C213 C214 120.2(6) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C215 C214 C213 120.2(6) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C223 C222 C221 120.7(6) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C225 C226 C221 119.8(7) . . ?
C225 C226 H226 120.1 . . ?
C221 C226 H226 120.1 . . ?
C224 C225 C226 121.1(7) . . ?
C224 C225 H225 119.4 . . ?
C226 C225 H225 119.4 . . ?
C226 C221 C222 118.3(6) . . ?
C226 C221 P2 123.3(5) . . ?
C222 C221 P2 118.4(5) . . ?
C225 C224 C223 120.3(7) . . ?
C225 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C222 C223 C224 119.8(7) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C236 C231 C232 118.4(6) . . ?
C236 C231 P2 121.0(5) . . ?
C232 C231 P2 120.5(5) . . ?
C235 C236 C231 119.9(6) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
C233 C232 C231 121.2(7) . . ?
C233 C232 H232 119.4 . . ?
C231 C232 H232 119.4 . . ?
C232 C233 C234 119.7(7) . . ?
C232 C233 H233 120.1 . . ?
C234 C233 H233 120.1 . . ?
C233 C234 C235 120.4(7) . . ?
C233 C234 H234 119.8 . . ?
C235 C234 H234 119.8 . . ?
C236 C235 C234 120.4(7) . . ?
C236 C235 H235 119.8 . . ?
C234 C235 H235 119.8 . . ?
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
Fe6 C62 1.774(7) . ?
Fe6 C63 1.790(8) . ?
Fe6 C61 1.793(9) . ?
Fe6 B10 2.092(10) . ?
Fe6 B2 2.190(9) . ?
Fe6 B9 2.208(9) . ?
Fe6 B3 2.284(10) . ?
Fe6 Fe7 2.6484(13) . ?
Fe7 C72 1.779(8) . ?
Fe7 C73 1.790(9) . ?
Fe7 C71 1.812(10) . ?
Fe7 B10 2.118(10) . ?
Fe7 B4 2.188(8) . ?
Fe7 B8 2.204(10) . ?
Fe7 B3 2.224(11) . ?
P2 N1 1.595(5) . ?
P2 C221 1.793(6) . ?
P2 C211 1.793(7) . ?
P2 C231 1.810(7) . ?
P1 N1 1.578(5) . ?
P1 C111 1.795(6) . ?
P1 C121 1.801(7) . ?
P1 C131 1.807(7) . ?
C1 B3 1.566(12) . ?
C1 B4 1.576(12) . ?
C1 B5 1.623(13) . ?
C1 B2 1.665(12) . ?
C1 H1 1.1200 . ?
B3 B4 1.906(12) . ?
B3 B2 1.993(14) . ?
B3 H3 1.1200 . ?
B2 B9 1.757(14) . ?
B2 B5 1.819(13) . ?
B2 H2 1.1200 . ?
B5 B9 1.759(13) . ?
B5 B8 1.809(14) . ?
B5 B4 1.806(12) . ?
B5 H5 1.1200 . ?
B4 B8 1.837(12) . ?
B4 H4 1.1200 . ?
B8 F8 1.369(9) . ?
B8 B10 1.731(13) . ?
B8 B9 1.826(12) . ?
B10 F10 1.382(10) . ?
B10 B9 1.675(15) . ?
B9 F9 1.414(9) . ?
C63 O63 1.143(8) . ?
C62 O62 1.133(8) . ?
C61 O61 1.133(9) . ?
C73 O73 1.149(9) . ?
C72 O72 1.146(8) . ?
C71 O71 1.147(9) . ?
C112 C111 1.371(9) . ?
C112 C113 1.390(9) . ?
C112 H112 0.9500 . ?
C116 C115 1.385(8) . ?
C116 C111 1.410(9) . ?
C116 H116 0.9500 . ?
C115 C114 1.369(9) . ?
C115 H115 0.9500 . ?
C114 C113 1.386(9) . ?
C114 H114 0.9500 . ?
C113 H113 0.9500 . ?
C121 C126 1.384(9) . ?
C121 C122 1.391(9) . ?
C126 C125 1.395(10) . ?
C126 H126 0.9500 . ?
C125 C124 1.377(10) . ?
C125 H125 0.9500 . ?
C124 C123 1.400(10) . ?
C124 H124 0.9500 . ?
C122 C123 1.384(9) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C132 C133 1.394(9) . ?
C132 C131 1.401(9) . ?
C132 H132 0.9500 . ?
C131 C136 1.395(8) . ?
C134 C135 1.388(9) . ?
C134 C133 1.387(9) . ?
C134 H134 0.9500 . ?
C136 C135 1.380(9) . ?
C136 H136 0.9500 . ?
C133 H133 0.9500 . ?
C135 H135 0.9500 . ?
C216 C215 1.385(9) . ?
C216 C211 1.395(8) . ?
C216 H216 0.9500 . ?
C215 C214 1.381(10) . ?
C215 H215 0.9500 . ?
C211 C212 1.401(8) . ?
C212 C213 1.384(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.388(9) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C222 C223 1.375(9) . ?
C222 C221 1.417(9) . ?
C222 H222 0.9500 . ?
C226 C225 1.392(9) . ?
C226 C221 1.394(9) . ?
C226 H226 0.9500 . ?
C225 C224 1.360(10) . ?
C225 H225 0.9500 . ?
C224 C223 1.389(10) . ?
C224 H224 0.9500 . ?
C223 H223 0.9500 . ?
C231 C236 1.399(9) . ?
C231 C232 1.411(9) . ?
C236 C235 1.389(9) . ?
C236 H236 0.9500 . ?
C232 C233 1.373(9) . ?
C232 H232 0.9500 . ?
C233 C234 1.379(10) . ?
C233 H233 0.9500 . ?
C234 C235 1.387(10) . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
