#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305844.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_4305844
loop_
_publ_author_name
'Andreas Franken'
'Bruce E. Hodson'
'Thomas D. McGrath'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry and Biochemistry
  Baylor University
  PO Box 97348
  Waco
  TX, 76798-7348
  USA
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '+1 254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '+1 254 710 4427'
_publ_section_title
;
Formation of Intramolecular Rings in Ferramonocarbollide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8788
_journal_page_last               8797
_journal_paper_doi               10.1021/ic800780w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C22 H35 B8 Cl Fe O2 P2'
_chemical_formula_weight         571.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.582(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.614(2)
_cell_length_b                   11.3593(11)
_cell_length_c                   17.131(2)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.44
_cell_volume                     2764.3(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius X8 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     0.71070
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+1.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                5799
_reflns_number_total             6750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800780w_si_001_1.cif
_cod_data_source_block           9
_cod_database_code               4305844
loop_
_symmetry_equiv_pos_as_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'
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
Cl1 Cl 0.56494(3) 0.87755(4) 0.05100(3) 0.02859(11) Uani 1 1 d . . .
P1 P 0.53631(3) 0.27737(4) 0.28049(2) 0.01756(9) Uani 1 1 d . . .
C1 C 0.25046(12) 0.47373(15) 0.18758(11) 0.0241(3) Uani 1 1 d . . .
H1 H 0.1862 0.4743 0.2126 0.029 Uiso 1 1 calc R . .
P2 P 0.44574(3) 0.73958(3) 0.13970(2) 0.01571(9) Uani 1 1 d . . .
C2 C 0.52643(12) 0.73517(14) 0.07299(10) 0.0206(3) Uani 1 1 d . . .
H2A H 0.5820 0.6871 0.0983 0.025 Uiso 1 1 calc R . .
H2B H 0.4947 0.6962 0.0221 0.025 Uiso 1 1 calc R . .
B2 B 0.33181(13) 0.37625(17) 0.20978(11) 0.0207(4) Uani 1 1 d . . .
H2 H 0.3273 0.2998 0.2500 0.025 Uiso 1 1 calc R . .
B3 B 0.26242(14) 0.40586(18) 0.10864(12) 0.0251(4) Uani 1 1 d . . .
H3 H 0.2045 0.3524 0.0704 0.030 Uiso 1 1 calc R . .
B4 B 0.27253(13) 0.56488(18) 0.12383(12) 0.0234(4) Uani 1 1 d . . .
H4 H 0.2228 0.6373 0.0975 0.028 Uiso 1 1 calc R . .
B5 B 0.34458(13) 0.54553(16) 0.22718(11) 0.0189(3) Uani 1 1 d . . .
H5 H 0.3504 0.6037 0.2809 0.023 Uiso 1 1 calc R . .
Fe6 Fe 0.475067(15) 0.448756(19) 0.230524(13) 0.01464(7) Uani 1 1 d . . .
B7 B 0.38297(14) 0.35903(17) 0.12371(12) 0.0237(4) Uani 1 1 d . . .
H7 H 0.3977 0.2684 0.1041 0.028 Uiso 1 1 calc R . .
B8 B 0.33973(13) 0.49134(17) 0.06406(11) 0.0207(4) Uani 1 1 d . . .
H8 H 0.3223 0.5075 -0.0023 0.025 Uiso 1 1 calc R . .
B9 B 0.39821(12) 0.58393(16) 0.14766(10) 0.0172(3) Uani 1 1 d . . .
B10 B 0.45706(13) 0.47018(17) 0.10931(11) 0.0199(4) Uani 1 1 d . . .
H10 H 0.5185 0.4694 0.0807 0.024 Uiso 1 1 calc R . .
C11 C 0.47548(12) 0.19175(16) 0.34336(11) 0.0274(4) Uani 1 1 d . . .
H11A H 0.4136 0.1669 0.3102 0.033 Uiso 1 1 calc R . .
H11B H 0.5125 0.1197 0.3614 0.033 Uiso 1 1 calc R . .
C12 C 0.45993(14) 0.2565(2) 0.41668(12) 0.0392(5) Uani 1 1 d . . .
H12A H 0.5202 0.2867 0.4481 0.059 Uiso 1 1 calc R . .
H12B H 0.4330 0.2023 0.4498 0.059 Uiso 1 1 calc R . .
H12C H 0.4165 0.3223 0.3995 0.059 Uiso 1 1 calc R . .
C21 C 0.65413(11) 0.29915(15) 0.34533(10) 0.0217(3) Uani 1 1 d . . .
H21A H 0.6948 0.3324 0.3121 0.026 Uiso 1 1 calc R . .
H21B H 0.6493 0.3590 0.3862 0.026 Uiso 1 1 calc R . .
C22 C 0.70355(13) 0.19144(17) 0.38899(12) 0.0297(4) Uani 1 1 d . . .
H22A H 0.6632 0.1549 0.4205 0.045 Uiso 1 1 calc R . .
H22B H 0.7632 0.2155 0.4249 0.045 Uiso 1 1 calc R . .
H22C H 0.7160 0.1347 0.3496 0.045 Uiso 1 1 calc R . .
C31 C 0.55379(13) 0.16462(15) 0.20931(11) 0.0277(4) Uani 1 1 d . . .
H31A H 0.5790 0.0930 0.2398 0.033 Uiso 1 1 calc R . .
H31B H 0.4918 0.1442 0.1743 0.033 Uiso 1 1 calc R . .
C32 C 0.61966(14) 0.19934(18) 0.15647(12) 0.0341(4) Uani 1 1 d . . .
H32A H 0.5982 0.2735 0.1290 0.051 Uiso 1 1 calc R . .
H32B H 0.6197 0.1375 0.1166 0.051 Uiso 1 1 calc R . .
H32C H 0.6836 0.2093 0.1898 0.051 Uiso 1 1 calc R . .
C41 C 0.50933(11) 0.79578(13) 0.23575(9) 0.0175(3) Uani 1 1 d . . .
C42 C 0.60545(11) 0.82025(15) 0.25286(10) 0.0227(3) Uani 1 1 d . . .
H42 H 0.6402 0.8079 0.2132 0.027 Uiso 1 1 calc R . .
C43 C 0.65030(12) 0.86287(16) 0.32826(11) 0.0266(4) Uani 1 1 d . . .
H43 H 0.7157 0.8803 0.3398 0.032 Uiso 1 1 calc R . .
C44 C 0.60024(12) 0.88006(15) 0.38672(10) 0.0253(4) Uani 1 1 d . . .
H44 H 0.6313 0.9089 0.4382 0.030 Uiso 1 1 calc R . .
C45 C 0.50478(12) 0.85501(15) 0.36992(10) 0.0232(3) Uani 1 1 d . . .
H45 H 0.4704 0.8668 0.4100 0.028 Uiso 1 1 calc R . .
C46 C 0.45939(11) 0.81298(14) 0.29508(10) 0.0193(3) Uani 1 1 d . . .
H46 H 0.3940 0.7957 0.2840 0.023 Uiso 1 1 calc R . .
C51 C 0.35711(11) 0.84680(14) 0.09631(9) 0.0187(3) Uani 1 1 d . . .
C52 C 0.29346(12) 0.81802(16) 0.02486(10) 0.0246(3) Uani 1 1 d . . .
H52 H 0.2994 0.7455 -0.0011 0.030 Uiso 1 1 calc R . .
C53 C 0.22144(13) 0.89510(17) -0.00838(11) 0.0297(4) Uani 1 1 d . . .
H53 H 0.1780 0.8756 -0.0572 0.036 Uiso 1 1 calc R . .
C54 C 0.21289(13) 1.00094(17) 0.02974(11) 0.0279(4) Uani 1 1 d . . .
H54 H 0.1621 1.0525 0.0079 0.034 Uiso 1 1 calc R . .
C55 C 0.27748(13) 1.03183(15) 0.09902(11) 0.0248(4) Uani 1 1 d . . .
H55 H 0.2724 1.1055 0.1239 0.030 Uiso 1 1 calc R . .
C56 C 0.35012(12) 0.95485(14) 0.13249(10) 0.0205(3) Uani 1 1 d . . .
H56 H 0.3950 0.9762 0.1801 0.025 Uiso 1 1 calc R . .
O61 O 0.50233(10) 0.54421(12) 0.39229(8) 0.0335(3) Uani 1 1 d . . .
C61 C 0.48951(11) 0.50431(15) 0.32920(10) 0.0217(3) Uani 1 1 d . . .
O62 O 0.65832(9) 0.52872(12) 0.21449(8) 0.0311(3) Uani 1 1 d . . .
C62 C 0.58570(12) 0.49446(15) 0.21975(10) 0.0215(3) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C31 P1 C11 100.59(9) . . ?
C31 P1 C21 103.91(8) . . ?
C11 P1 C21 103.43(8) . . ?
C31 P1 Fe6 117.55(6) . . ?
C11 P1 Fe6 118.94(6) . . ?
C21 P1 Fe6 110.50(6) . . ?
B4 C1 B3 69.75(12) . . ?
B4 C1 B2 110.70(14) . . ?
B3 C1 B2 69.27(12) . . ?
B4 C1 B5 70.62(12) . . ?
B3 C1 B5 110.41(14) . . ?
B2 C1 B5 74.74(12) . . ?
B4 C1 H1 125.6 . . ?
B3 C1 H1 126.4 . . ?
B2 C1 H1 123.7 . . ?
B5 C1 H1 123.2 . . ?
C41 P2 C51 107.61(7) . . ?
C41 P2 C2 108.08(8) . . ?
C51 P2 C2 105.50(7) . . ?
C41 P2 B9 112.27(7) . . ?
C51 P2 B9 114.49(8) . . ?
C2 P2 B9 108.52(8) . . ?
Cl1 C2 P2 112.96(9) . . ?
Cl1 C2 H2A 109.0 . . ?
P2 C2 H2A 109.0 . . ?
Cl1 C2 H2B 109.0 . . ?
P2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 B2 B7 107.81(14) . . ?
C1 B2 B3 55.30(11) . . ?
B7 B2 B3 59.35(11) . . ?
C1 B2 B5 52.68(10) . . ?
B7 B2 B5 100.83(12) . . ?
B3 B2 B5 88.58(12) . . ?
C1 B2 Fe6 113.84(11) . . ?
B7 B2 Fe6 67.25(8) . . ?
B3 B2 Fe6 112.37(11) . . ?
B5 B2 Fe6 63.41(7) . . ?
C1 B2 H2 122.3 . . ?
B7 B2 H2 120.7 . . ?
B3 B2 H2 128.9 . . ?
B5 B2 H2 133.5 . . ?
Fe6 B2 H2 112.5 . . ?
C1 B3 B8 107.70(14) . . ?
C1 B3 B7 108.57(14) . . ?
B8 B3 B7 61.78(11) . . ?
C1 B3 B2 55.43(11) . . ?
B8 B3 B2 103.87(13) . . ?
B7 B3 B2 60.10(11) . . ?
C1 B3 B4 54.88(11) . . ?
B8 B3 B4 59.10(11) . . ?
B7 B3 B4 103.19(13) . . ?
B2 B3 B4 92.23(12) . . ?
C1 B3 H3 122.5 . . ?
B8 B3 H3 120.7 . . ?
B7 B3 H3 120.2 . . ?
B2 B3 H3 129.2 . . ?
B4 B3 H3 130.1 . . ?
C1 B4 B8 108.46(14) . . ?
C1 B4 B9 106.45(14) . . ?
B8 B4 B9 61.07(10) . . ?
C1 B4 B3 55.37(11) . . ?
B8 B4 B3 59.47(11) . . ?
B9 B4 B3 101.27(13) . . ?
C1 B4 B5 55.05(10) . . ?
B8 B4 B5 103.15(13) . . ?
B9 B4 B5 58.34(10) . . ?
B3 B4 B5 91.58(12) . . ?
C1 B4 H4 122.5 . . ?
B8 B4 H4 120.3 . . ?
B9 B4 H4 122.3 . . ?
B3 B4 H4 130.3 . . ?
B5 B4 H4 130.0 . . ?
C1 B5 B9 106.78(13) . . ?
C1 B5 B4 54.34(10) . . ?
B9 B5 B4 59.42(10) . . ?
C1 B5 B2 52.58(10) . . ?
B9 B5 B2 99.70(12) . . ?
B4 B5 B2 87.61(12) . . ?
C1 B5 Fe6 114.22(11) . . ?
B9 B5 Fe6 66.76(8) . . ?
B4 B5 Fe6 112.42(11) . . ?
B2 B5 Fe6 63.90(8) . . ?
C1 B5 H5 122.6 . . ?
B9 B5 H5 121.5 . . ?
B4 B5 H5 129.3 . . ?
B2 B5 H5 134.0 . . ?
Fe6 B5 H5 112.1 . . ?
C62 Fe6 C61 95.11(8) . . ?
C62 Fe6 B10 76.07(8) . . ?
C61 Fe6 B10 152.28(8) . . ?
C62 Fe6 B5 132.00(7) . . ?
C61 Fe6 B5 75.75(7) . . ?
B10 Fe6 B5 90.58(7) . . ?
C62 Fe6 B2 164.29(8) . . ?
C61 Fe6 B2 100.56(7) . . ?
B10 Fe6 B2 89.42(7) . . ?
B5 Fe6 B2 52.69(7) . . ?
C62 Fe6 B9 93.96(7) . . ?
C61 Fe6 B9 107.12(7) . . ?
B10 Fe6 B9 48.74(7) . . ?
B5 Fe6 B9 47.66(6) . . ?
B2 Fe6 B9 80.53(7) . . ?
C62 Fe6 P1 90.12(5) . . ?
C61 Fe6 P1 89.86(6) . . ?
B10 Fe6 P1 115.99(5) . . ?
B5 Fe6 P1 135.83(5) . . ?
B2 Fe6 P1 90.92(5) . . ?
B9 Fe6 P1 162.07(5) . . ?
C62 Fe6 B7 116.16(8) . . ?
C61 Fe6 B7 148.69(7) . . ?
B10 Fe6 B7 46.93(7) . . ?
B5 Fe6 B7 81.66(7) . . ?
B2 Fe6 B7 48.15(7) . . ?
B9 Fe6 B7 71.03(7) . . ?
P1 Fe6 B7 91.51(5) . . ?
B10 B7 B3 113.00(14) . . ?
B10 B7 B2 115.56(13) . . ?
B3 B7 B2 60.54(11) . . ?
B10 B7 B8 57.79(10) . . ?
B3 B7 B8 58.87(11) . . ?
B2 B7 B8 102.10(13) . . ?
B10 B7 Fe6 60.41(8) . . ?
B3 B7 Fe6 111.21(11) . . ?
B2 B7 Fe6 64.60(8) . . ?
B8 B7 Fe6 98.25(10) . . ?
B10 B7 H7 117.4 . . ?
B3 B7 H7 118.7 . . ?
B2 B7 H7 119.3 . . ?
B8 B7 H7 130.4 . . ?
Fe6 B7 H7 122.8 . . ?
B10 B8 B4 115.50(13) . . ?
B10 B8 B3 113.14(13) . . ?
B4 B8 B3 61.43(11) . . ?
B10 B8 B9 59.56(10) . . ?
B4 B8 B9 59.86(10) . . ?
B3 B8 B9 101.79(12) . . ?
B10 B8 B7 57.46(10) . . ?
B4 B8 B7 103.11(13) . . ?
B3 B8 B7 59.34(11) . . ?
B9 B8 B7 89.91(11) . . ?
B10 B8 H8 116.4 . . ?
B4 B8 H8 118.8 . . ?
B3 B8 H8 120.4 . . ?
B9 B8 H8 131.0 . . ?
B7 B8 H8 131.5 . . ?
B10 B9 B5 116.57(13) . . ?
B10 B9 B4 112.89(13) . . ?
B5 B9 B4 62.23(10) . . ?
B10 B9 B8 57.53(10) . . ?
B5 B9 B8 104.55(12) . . ?
B4 B9 B8 59.08(10) . . ?
B10 B9 P2 115.66(11) . . ?
B5 B9 P2 120.88(11) . . ?
B4 B9 P2 117.57(11) . . ?
B8 B9 P2 126.03(11) . . ?
B10 B9 Fe6 60.74(8) . . ?
B5 B9 Fe6 65.57(8) . . ?
B4 B9 Fe6 113.58(11) . . ?
B8 B9 Fe6 100.24(10) . . ?
P2 B9 Fe6 123.27(9) . . ?
B7 B10 B8 64.75(11) . . ?
B7 B10 B9 96.08(13) . . ?
B8 B10 B9 62.92(11) . . ?
B7 B10 Fe6 72.66(9) . . ?
B8 B10 Fe6 110.50(11) . . ?
B9 B10 Fe6 70.52(9) . . ?
B7 B10 H10 130.9 . . ?
B8 B10 H10 128.3 . . ?
B9 B10 H10 132.9 . . ?
Fe6 B10 H10 121.2 . . ?
C12 C11 P1 114.68(13) . . ?
C12 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 P1 117.27(12) . . ?
C22 C21 H21A 108.0 . . ?
P1 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
P1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 P1 115.02(13) . . ?
C32 C31 H31A 108.5 . . ?
P1 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
P1 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 C46 119.46(15) . . ?
C42 C41 P2 122.66(12) . . ?
C46 C41 P2 117.86(12) . . ?
C43 C42 C41 119.77(16) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.44(16) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.82(16) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.25(16) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.26(15) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 119.74(15) . . ?
C56 C51 P2 122.20(13) . . ?
C52 C51 P2 118.06(13) . . ?
C53 C52 C51 119.99(16) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 119.87(17) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.47(16) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.83(16) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.02(16) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
O61 C61 Fe6 176.44(16) . . ?
O62 C62 Fe6 177.15(16) . . ?
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
Cl1 C2 1.7816(16) . ?
P1 C31 1.8272(18) . ?
P1 C11 1.8290(17) . ?
P1 C21 1.8334(17) . ?
P1 Fe6 2.2281(5) . ?
C1 B4 1.592(3) . ?
C1 B3 1.601(3) . ?
C1 B2 1.604(3) . ?
C1 B5 1.606(2) . ?
C1 H1 1.1200 . ?
P2 C41 1.8058(16) . ?
P2 C51 1.8059(16) . ?
P2 C2 1.8253(16) . ?
P2 B9 1.9162(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 B7 1.814(3) . ?
B2 B3 1.822(3) . ?
B2 B5 1.948(3) . ?
B2 Fe6 2.1995(18) . ?
B2 H2 1.1200 . ?
B3 B8 1.791(3) . ?
B3 B7 1.800(3) . ?
B3 B4 1.826(3) . ?
B3 H3 1.1200 . ?
B4 B8 1.784(3) . ?
B4 B9 1.798(3) . ?
B4 B5 1.848(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.778(2) . ?
B5 Fe6 2.1902(18) . ?
B5 H5 1.1200 . ?
Fe6 C62 1.7486(17) . ?
Fe6 C61 1.7700(17) . ?
Fe6 B10 2.0455(18) . ?
Fe6 B9 2.2103(18) . ?
Fe6 B7 2.2454(19) . ?
B7 B10 1.718(3) . ?
B7 B8 1.844(3) . ?
B7 H7 1.1200 . ?
B8 B10 1.725(3) . ?
B8 B9 1.820(3) . ?
B8 H8 1.1200 . ?
B9 B10 1.763(3) . ?
B10 H10 1.1200 . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.520(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.394(2) . ?
C41 C46 1.397(2) . ?
C42 C43 1.391(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.390(2) . ?
C51 C52 1.391(2) . ?
C52 C53 1.385(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O61 C61 1.146(2) . ?
O62 C62 1.154(2) . ?
