#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311072.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_4311072
loop_
_publ_author_name
'Bhaskar M. Ramachandran'
'Patrick J. Carroll'
'Larry G. Sneddon'
_publ_section_title
;
 Syntheses of Functionalized Ferratricarbadecaboranyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3467
_journal_page_last               3474
_journal_paper_doi               10.1021/ic049827a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H25 B7 Fe'
_chemical_formula_weight         420.94
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.688(8)
_cell_angle_beta                 109.808(13)
_cell_angle_gamma                100.349(15)
_cell_formula_units_Z            2
_cell_length_a                   11.304(2)
_cell_length_b                   13.901(3)
_cell_length_c                   7.5662(14)
_cell_measurement_temperature    200(2)
_cell_volume                     1027.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8252
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0201(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0766P)²+2.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1616
_refine_ls_wR_factor_obs         0.1547
_reflns_number_observed          5292
_reflns_number_total             5746
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049827asi20040211_090529.cif
_cod_data_source_block           cmpd9(up3185)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.0796P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.0796P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1027.5(3)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4311072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.44665(8) 0.71590(7) 0.62838(11) 0.0368(3) Uani 1 d . .
C2 C 0.2803(7) 0.7366(5) 0.4725(10) 0.037(2) Uani 1 d . .
C3 C 0.4665(8) 0.5837(6) 0.4860(12) 0.048(2) Uani 1 d . .
C4 C 0.2311(8) 0.6273(7) 0.4683(13) 0.040(2) Uani 1 d . .
B5 B 0.3556(8) 0.7312(6) 0.3285(10) 0.032(2) Uani 1 d . .
B6 B 0.4595(9) 0.6427(8) 0.3336(13) 0.043(2) Uani 1 d . .
B7 B 0.3279(11) 0.5424(7) 0.4891(15) 0.043(2) Uani 1 d . .
B8 B 0.1891(8) 0.6493(7) 0.2390(11) 0.037(2) Uani 1 d . .
B9 B 0.3535(10) 0.5117(8) 0.2540(14) 0.051(2) Uani 1 d . .
B10 B 0.2029(8) 0.5287(7) 0.2521(13) 0.044(2) Uani 1 d . .
B11 B 0.2938(9) 0.6002(6) 0.1461(12) 0.040(2) Uani 1 d . .
C12 C 0.2188(7) 0.8250(6) 0.5438(10) 0.0352(15) Uani 1 d . .
H12 H 0.2837(7) 0.8731(6) 0.6771(10) 0.047 Uiso 1 calc R .
C13 C 0.0946(7) 0.7818(6) 0.5687(10) 0.040(2) Uani 1 d . .
C14 C 0.1061(8) 0.7487(7) 0.7358(11) 0.049(2) Uani 1 d . .
H14 H 0.1884(8) 0.7601(7) 0.8351(11) 0.066 Uiso 1 calc R .
C15 C -0.0101(11) 0.6985(8) 0.7464(14) 0.065(3) Uani 1 d . .
H15 H -0.0033(11) 0.6739(8) 0.8511(14) 0.086 Uiso 1 calc R .
C16 C -0.1328(9) 0.6850(8) 0.6066(13) 0.059(2) Uani 1 d . .
H16 H -0.2084(9) 0.6515(8) 0.6155(13) 0.078 Uiso 1 calc R .
C17 C -0.1413(8) 0.7220(6) 0.4534(12) 0.043(2) Uani 1 d . .
H17 H -0.2243(8) 0.7157(6) 0.3617(12) 0.057 Uiso 1 calc R .
C18 C -0.0302(7) 0.7688(6) 0.4297(10) 0.039(2) Uani 1 d . .
C19 C -0.0486(7) 0.8030(6) 0.2528(11) 0.043(2) Uani 1 d . .
H19A H -0.1168(7) 0.8375(6) 0.2367(11) 0.057 Uiso 1 calc R .
H19B H -0.0792(7) 0.7413(6) 0.1325(11) 0.057 Uiso 1 calc R .
C20 C 0.0743(8) 0.8762(6) 0.2703(11) 0.042(2) Uani 1 d . .
C21 C 0.0583(8) 0.9309(6) 0.1344(11) 0.044(2) Uani 1 d . .
H21 H -0.0251(8) 0.9225(6) 0.0414(11) 0.059 Uiso 1 calc R .
C22 C 0.1694(10) 0.9973(6) 0.1426(14) 0.058(2) Uani 1 d . .
H22 H 0.1596(10) 1.0320(6) 0.0517(14) 0.078 Uiso 1 calc R .
C23 C 0.2915(10) 1.0126(7) 0.2800(14) 0.057(2) Uani 1 d . .
H23 H 0.3642(10) 1.0581(7) 0.2837(14) 0.076 Uiso 1 calc R .
C24 C 0.3086(8) 0.9602(6) 0.4161(11) 0.043(2) Uani 1 d . .
H24 H 0.3923(8) 0.9723(6) 0.5125(11) 0.057 Uiso 1 calc R .
C25 C 0.1980(7) 0.8884(5) 0.4074(10) 0.039(2) Uani 1 d . .
C26 C 0.4804(9) 0.8212(8) 0.9054(11) 0.061(2) Uani 1 d . .
H26 H 0.4157(9) 0.8415(8) 0.9426(11) 0.081 Uiso 1 calc R .
C27 C 0.5478(9) 0.8700(8) 0.8109(13) 0.057(3) Uani 1 d . .
H27 H 0.5357(9) 0.9277(8) 0.7753(13) 0.075 Uiso 1 calc R .
C28 C 0.6382(10) 0.8140(9) 0.7799(15) 0.060(3) Uani 1 d . .
H28 H 0.6948(10) 0.8279(9) 0.7188(15) 0.080 Uiso 1 calc R .
C29 C 0.6252(9) 0.7344(8) 0.8592(12) 0.059(2) Uani 1 d . .
H29 H 0.6738(9) 0.6871(8) 0.8621(12) 0.078 Uiso 1 calc R .
C30 C 0.5267(10) 0.7376(9) 0.9340(12) 0.062(2) Uani 1 d . .
H30 H 0.4979(10) 0.6923(9) 0.9918(12) 0.082 Uiso 1 calc R .
Fe1' Fe 0.94641(8) 0.21588(7) 0.52689(10) 0.0368(3) Uani 1 d . .
C2' C 0.7783(7) 0.2373(5) 0.5398(11) 0.039(2) Uani 1 d . .
C3' C 0.9656(8) 0.0826(7) 0.5589(12) 0.047(2) Uani 1 d . .
C5' C 0.7277(9) 0.1256(7) 0.3801(13) 0.044(2) Uani 1 d . .
B4' B 0.8560(9) 0.2304(6) 0.7515(12) 0.036(2) Uani 1 d . .
B6' B 0.8253(11) 0.0406(8) 0.3739(16) 0.052(3) Uani 1 d . .
B7' B 0.9600(9) 0.1427(7) 0.7624(12) 0.044(2) Uani 1 d . .
B8' B 0.6875(8) 0.1497(7) 0.5927(14) 0.042(2) Uani 1 d . .
B9' B 0.8513(10) 0.0114(8) 0.6028(16) 0.050(2) Uani 1 d . .
B10' B 0.7939(9) 0.1000(7) 0.7421(13) 0.042(2) Uani 1 d . .
B11' B 0.7024(10) 0.0280(7) 0.4728(14) 0.048(2) Uani 1 d . .
C12' C 0.7191(7) 0.3258(6) 0.4939(10) 0.038(2) Uani 1 d . .
H12' H 0.7843(7) 0.3738(6) 0.4744(10) 0.051 Uiso 1 calc R .
C13' C 0.6975(7) 0.3881(6) 0.6729(11) 0.038(2) Uani 1 d . .
C14' C 0.8063(8) 0.4599(6) 0.8430(11) 0.046(2) Uani 1 d . .
H14' H 0.8886(8) 0.4729(6) 0.8385(11) 0.062 Uiso 1 calc R .
C15' C 0.7953(9) 0.5125(6) 1.0187(12) 0.050(2) Uani 1 d . .
H15' H 0.8693(9) 0.5560(6) 1.1341(12) 0.067 Uiso 1 calc R .
C16' C 0.6657(9) 0.4970(6) 1.0147(13) 0.056(2) Uani 1 d . .
H16' H 0.6539(9) 0.5333(6) 1.1271(13) 0.074 Uiso 1 calc R .
C17' C 0.5603(9) 0.4299(7) 0.8481(12) 0.052(2) Uani 1 d . .
H17' H 0.4772(9) 0.4186(7) 0.8498(12) 0.070 Uiso 1 calc R .
C18' C 0.5731(7) 0.3769(6) 0.6732(11) 0.041(2) Uani 1 d . .
C19' C 0.4524(8) 0.3029(6) 0.4940(12) 0.046(2) Uani 1 d . .
H19C H 0.3833(8) 0.3365(6) 0.4744(12) 0.061 Uiso 1 calc R .
H19D H 0.4228(8) 0.2415(6) 0.5234(12) 0.061 Uiso 1 calc R .
C20' C 0.4698(8) 0.2677(6) 0.3004(11) 0.042(2) Uani 1 d . .
C21' C 0.3590(9) 0.2218(6) 0.1199(12) 0.051(2) Uani 1 d . .
H21' H 0.2761(9) 0.2162(6) 0.1211(12) 0.068 Uiso 1 calc R .
C22' C 0.3689(9) 0.1839(7) -0.0626(12) 0.057(2) Uani 1 d . .
H22' H 0.2940(9) 0.1486(7) -0.1818(12) 0.075 Uiso 1 calc R .
C23' C 0.4932(11) 0.2003(8) -0.0618(13) 0.064(3) Uani 1 d . .
H23' H 0.5017(11) 0.1776(8) -0.1831(13) 0.085 Uiso 1 calc R .
C24' C 0.6027(9) 0.2485(7) 0.1107(12) 0.054(2) Uani 1 d . .
H24' H 0.6850(9) 0.2607(7) 0.1061(12) 0.072 Uiso 1 calc R .
C25' C 0.5939(8) 0.2807(6) 0.2984(11) 0.043(2) Uani 1 d . .
C26' C 1.0465(10) 0.3697(8) 0.5986(17) 0.062(3) Uani 1 d . .
H26' H 1.0339(10) 0.4270(8) 0.6794(17) 0.082 Uiso 1 calc R .
C27' C 0.9812(8) 0.3215(9) 0.3918(15) 0.066(3) Uani 1 d . .
H27' H 0.9157(8) 0.3417(9) 0.3106(15) 0.088 Uiso 1 calc R .
C28' C 1.0269(9) 0.2383(9) 0.3213(13) 0.064(3) Uani 1 d . .
H28' H 0.9989(9) 0.1948(9) 0.1883(13) 0.085 Uiso 1 calc R .
C29' C 1.1229(8) 0.2337(8) 0.4904(13) 0.056(2) Uani 1 d . .
H29' H 1.1701(8) 0.1854(8) 0.4899(13) 0.075 Uiso 1 calc R .
C30' C 1.1363(11) 0.3146(9) 0.6627(15) 0.066(3) Uani 1 d . .
H30' H 1.1939(11) 0.3290(9) 0.7946(15) 0.088 Uiso 1 calc R .
H3 H 0.5555 0.5624 0.5909 0.063 Uiso 1 d . .
H4 H 0.1654 0.6191 0.5460 0.063 Uiso 1 d . .
H5 H 0.3877 0.8016 0.2967 0.063 Uiso 1 d . .
H6 H 0.5464 0.6651 0.3017 0.063 Uiso 1 d . .
H7 H 0.3155 0.4913 0.5738 0.063 Uiso 1 d . .
H8 H 0.0971 0.6545 0.1348 0.063 Uiso 1 d . .
H9 H 0.3565 0.4376 0.1587 0.063 Uiso 1 d . .
H10 H 0.1140 0.4604 0.1721 0.063 Uiso 1 d . .
H11 H 0.2726 0.5851 -0.0137 0.063 Uiso 1 d . .
H3' H 1.0439 0.0623 0.5472 0.063 Uiso 1 d . .
H4' H 0.8898 0.3007 0.8869 0.063 Uiso 1 d . .
H5' H 0.6616 0.1166 0.2278 0.063 Uiso 1 d . .
H6' H 0.8124 -0.0110 0.2255 0.063 Uiso 1 d . .
H7' H 1.0474 0.1652 0.9036 0.063 Uiso 1 d . .
H8' H 0.5956 0.1553 0.6093 0.063 Uiso 1 d . .
H9' H 0.8534 -0.0630 0.6263 0.063 Uiso 1 d . .
H10' H 0.7738 0.0850 0.8662 0.063 Uiso 1 d . .
H11' H 0.6136 -0.0403 0.3961 0.063 Uiso 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'
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
C3 Fe1 C2 111.5(3) . . ?
C3 Fe1 C27 143.7(4) . . ?
C2 Fe1 C27 98.3(4) . . ?
C3 Fe1 C28 103.2(4) . . ?
C2 Fe1 C28 132.3(4) . . ?
C27 Fe1 C28 40.6(4) . . ?
C3 Fe1 C26 145.8(4) . . ?
C2 Fe1 C26 97.1(3) . . ?
C27 Fe1 C26 40.0(4) . . ?
C28 Fe1 C26 67.3(4) . . ?
C3 Fe1 C30 106.5(4) . . ?
C2 Fe1 C30 128.0(3) . . ?
C27 Fe1 C30 66.9(4) . . ?
C28 Fe1 C30 67.0(4) . . ?
C26 Fe1 C30 39.2(4) . . ?
C3 Fe1 C29 85.8(4) . . ?
C2 Fe1 C29 162.6(3) . . ?
C27 Fe1 C29 66.6(4) . . ?
C28 Fe1 C29 39.4(4) . . ?
C26 Fe1 C29 66.0(4) . . ?
C30 Fe1 C29 39.5(4) . . ?
C3 Fe1 B5 87.3(3) . . ?
C2 Fe1 B5 43.8(3) . . ?
C27 Fe1 B5 101.3(3) . . ?
C28 Fe1 B5 109.4(4) . . ?
C26 Fe1 B5 126.9(3) . . ?
C30 Fe1 B5 166.1(4) . . ?
C29 Fe1 B5 144.2(3) . . ?
C3 Fe1 C4 83.3(3) . . ?
C2 Fe1 C4 41.3(3) . . ?
C27 Fe1 C4 132.7(4) . . ?
C28 Fe1 C4 173.0(4) . . ?
C26 Fe1 C4 108.6(4) . . ?
C30 Fe1 C4 113.8(4) . . ?
C29 Fe1 C4 145.2(3) . . ?
B5 Fe1 C4 68.1(3) . . ?
C3 Fe1 B6 43.3(3) . . ?
C2 Fe1 B6 87.4(3) . . ?
C27 Fe1 B6 122.1(4) . . ?
C28 Fe1 B6 96.8(4) . . ?
C26 Fe1 B6 162.0(4) . . ?
C30 Fe1 B6 143.6(4) . . ?
C29 Fe1 B6 107.6(3) . . ?
B5 Fe1 B6 48.5(3) . . ?
C4 Fe1 B6 86.3(3) . . ?
C3 Fe1 B7 42.8(4) . . ?
C2 Fe1 B7 84.5(3) . . ?
C27 Fe1 B7 167.0(3) . . ?
C28 Fe1 B7 141.6(4) . . ?
C26 Fe1 B7 127.2(4) . . ?
C30 Fe1 B7 101.4(4) . . ?
C29 Fe1 B7 108.4(4) . . ?
B5 Fe1 B7 89.5(3) . . ?
C4 Fe1 B7 45.4(3) . . ?
B6 Fe1 B7 70.5(4) . . ?
C4 C2 C12 121.3(6) . . ?
C4 C2 B5 108.1(6) . . ?
C12 C2 B5 127.0(6) . . ?
C4 C2 B8 67.0(5) . . ?
C12 C2 B8 114.9(6) . . ?
B5 C2 B8 66.9(5) . . ?
C4 C2 Fe1 79.1(4) . . ?
C12 C2 Fe1 127.5(5) . . ?
B5 C2 Fe1 77.1(4) . . ?
B8 C2 Fe1 117.6(5) . . ?
B6 C3 B7 112.4(7) . . ?
B6 C3 B9 67.4(6) . . ?
B7 C3 B9 69.3(6) . . ?
B6 C3 Fe1 78.4(5) . . ?
B7 C3 Fe1 79.8(5) . . ?
B9 C3 Fe1 118.6(6) . . ?
C2 C4 B10 115.0(7) . . ?
C2 C4 B7 123.4(6) . . ?
B10 C4 B7 62.7(5) . . ?
C2 C4 B8 61.1(5) . . ?
B10 C4 B8 60.0(5) . . ?
B7 C4 B8 113.1(6) . . ?
C2 C4 Fe1 59.6(4) . . ?
B10 C4 Fe1 109.8(5) . . ?
B7 C4 Fe1 68.6(4) . . ?
B8 C4 Fe1 101.7(5) . . ?
C2 B5 B11 108.1(6) . . ?
C2 B5 B8 58.9(4) . . ?
B11 B5 B8 57.0(4) . . ?
C2 B5 B6 116.6(5) . . ?
B11 B5 B6 58.9(5) . . ?
B8 B5 B6 106.3(6) . . ?
C2 B5 Fe1 59.1(3) . . ?
B11 B5 Fe1 105.8(4) . . ?
B8 B5 Fe1 100.7(4) . . ?
B6 B5 Fe1 66.2(3) . . ?
C3 B6 B11 109.1(7) . . ?
C3 B6 B9 58.8(5) . . ?
B11 B6 B9 58.6(5) . . ?
C3 B6 B5 115.9(6) . . ?
B11 B6 B5 59.3(4) . . ?
B9 B6 B5 107.5(6) . . ?
C3 B6 Fe1 58.3(4) . . ?
B11 B6 Fe1 105.4(4) . . ?
B9 B6 Fe1 100.1(4) . . ?
B5 B6 Fe1 65.3(3) . . ?
C3 B7 C4 114.5(6) . . ?
C3 B7 B10 107.7(7) . . ?
C4 B7 B10 57.6(5) . . ?
C3 B7 B9 57.7(5) . . ?
C4 B7 B9 104.0(6) . . ?
B10 B7 B9 57.5(5) . . ?
C3 B7 Fe1 57.4(4) . . ?
C4 B7 Fe1 66.0(4) . . ?
B10 B7 Fe1 104.7(5) . . ?
B9 B7 Fe1 97.5(5) . . ?
C2 B8 B11 107.9(6) . . ?
C2 B8 B10 105.5(6) . . ?
B11 B8 B10 63.5(5) . . ?
C2 B8 C4 51.9(4) . . ?
B11 B8 C4 102.3(6) . . ?
B10 B8 C4 58.5(5) . . ?
C2 B8 B5 54.2(4) . . ?
B11 B8 B5 61.4(4) . . ?
B10 B8 B5 105.5(5) . . ?
C4 B8 B5 89.4(5) . . ?
C3 B9 B10 105.8(6) . . ?
C3 B9 B11 106.5(7) . . ?
B10 B9 B11 62.3(5) . . ?
C3 B9 B6 53.8(5) . . ?
B10 B9 B6 104.5(6) . . ?
B11 B9 B6 60.4(5) . . ?
C3 B9 B7 53.1(5) . . ?
B10 B9 B7 59.9(5) . . ?
B11 B9 B7 104.0(6) . . ?
B6 B9 B7 91.8(6) . . ?
C4 B10 B8 61.5(5) . . ?
C4 B10 B9 109.6(6) . . ?
B8 B10 B9 111.8(6) . . ?
C4 B10 B7 59.6(5) . . ?
B8 B10 B7 111.8(6) . . ?
B9 B10 B7 62.5(5) . . ?
C4 B10 B11 100.3(6) . . ?
B8 B10 B11 57.8(4) . . ?
B9 B10 B11 59.0(5) . . ?
B7 B10 B11 103.5(6) . . ?
B8 B11 B9 112.5(6) . . ?
B8 B11 B6 112.3(6) . . ?
B9 B11 B6 60.9(5) . . ?
B8 B11 B5 61.5(4) . . ?
B9 B11 B5 111.5(6) . . ?
B6 B11 B5 61.8(5) . . ?
B8 B11 B10 58.7(5) . . ?
B9 B11 B10 58.7(5) . . ?
B6 B11 B10 102.3(5) . . ?
B5 B11 B10 102.2(5) . . ?
C25 C12 C13 112.6(6) . . ?
C25 C12 C2 111.2(5) . . ?
C13 C12 C2 112.1(6) . . ?
C18 C13 C14 118.9(7) . . ?
C18 C13 C12 122.1(6) . . ?
C14 C13 C12 118.9(7) . . ?
C15 C14 C13 118.6(8) . . ?
C16 C15 C14 121.8(8) . . ?
C17 C16 C15 118.5(8) . . ?
C16 C17 C18 122.6(8) . . ?
C13 C18 C17 119.5(7) . . ?
C13 C18 C19 121.4(6) . . ?
C17 C18 C19 119.1(7) . . ?
C18 C19 C20 114.2(7) . . ?
C25 C20 C21 120.5(7) . . ?
C25 C20 C19 122.4(7) . . ?
C21 C20 C19 117.2(7) . . ?
C22 C21 C20 118.9(8) . . ?
C23 C22 C21 121.5(8) . . ?
C22 C23 C24 120.2(8) . . ?
C23 C24 C25 120.0(8) . . ?
C20 C25 C24 118.8(7) . . ?
C20 C25 C12 121.5(6) . . ?
C24 C25 C12 119.7(7) . . ?
C30 C26 C27 109.0(8) . . ?
C30 C26 Fe1 71.2(5) . . ?
C27 C26 Fe1 69.7(5) . . ?
C26 C27 C28 107.2(9) . . ?
C26 C27 Fe1 70.2(6) . . ?
C28 C27 Fe1 69.9(6) . . ?
C29 C28 C27 107.1(9) . . ?
C29 C28 Fe1 71.2(6) . . ?
C27 C28 Fe1 69.5(6) . . ?
C28 C29 C30 109.2(9) . . ?
C28 C29 Fe1 69.4(6) . . ?
C30 C29 Fe1 70.2(6) . . ?
C26 C30 C29 107.5(8) . . ?
C26 C30 Fe1 69.6(5) . . ?
C29 C30 Fe1 70.3(5) . . ?
C3' Fe1' C2' 110.8(3) . . ?
C3' Fe1' C30' 104.2(4) . . ?
C2' Fe1' C30' 131.7(4) . . ?
C3' Fe1' C27' 146.3(3) . . ?
C2' Fe1' C27' 97.8(3) . . ?
C30' Fe1' C27' 66.0(4) . . ?
C3' Fe1' C26' 144.2(4) . . ?
C2' Fe1' C26' 98.1(3) . . ?
C30' Fe1' C26' 40.2(4) . . ?
C27' Fe1' C26' 39.3(4) . . ?
C3' Fe1' C29' 86.3(3) . . ?
C2' Fe1' C29' 162.7(3) . . ?
C30' Fe1' C29' 39.9(4) . . ?
C27' Fe1' C29' 65.3(3) . . ?
C26' Fe1' C29' 66.9(4) . . ?
C3' Fe1' C28' 107.1(4) . . ?
C2' Fe1' C28' 128.6(3) . . ?
C30' Fe1' C28' 66.4(4) . . ?
C27' Fe1' C28' 39.2(4) . . ?
C26' Fe1' C28' 66.7(4) . . ?
C29' Fe1' C28' 38.8(3) . . ?
C3' Fe1' B4' 86.6(3) . . ?
C2' Fe1' B4' 43.3(3) . . ?
C30' Fe1' B4' 109.8(3) . . ?
C27' Fe1' B4' 127.1(4) . . ?
C26' Fe1' B4' 101.6(3) . . ?
C29' Fe1' B4' 144.9(3) . . ?
C28' Fe1' B4' 166.3(4) . . ?
C3' Fe1' B7' 42.9(3) . . ?
C2' Fe1' B7' 86.8(3) . . ?
C30' Fe1' B7' 97.5(4) . . ?
C27' Fe1' B7' 161.4(4) . . ?
C26' Fe1' B7' 122.3(4) . . ?
C29' Fe1' B7' 108.1(3) . . ?
C28' Fe1' B7' 143.6(4) . . ?
B4' Fe1' B7' 48.2(3) . . ?
C3' Fe1' C5' 82.9(3) . . ?
C2' Fe1' C5' 41.8(3) . . ?
C30' Fe1' C5' 172.6(5) . . ?
C27' Fe1' C5' 109.4(3) . . ?
C26' Fe1' C5' 132.6(4) . . ?
C29' Fe1' C5' 144.6(3) . . ?
C28' Fe1' C5' 114.1(3) . . ?
B4' Fe1' C5' 67.9(3) . . ?
B7' Fe1' C5' 86.1(3) . . ?
C3' Fe1' B6' 42.7(4) . . ?
C2' Fe1' B6' 84.3(3) . . ?
C30' Fe1' B6' 142.4(5) . . ?
C27' Fe1' B6' 128.1(4) . . ?
C26' Fe1' B6' 167.3(4) . . ?
C29' Fe1' B6' 108.5(4) . . ?
C28' Fe1' B6' 102.1(4) . . ?
B4' Fe1' B6' 88.7(3) . . ?
B7' Fe1' B6' 70.2(4) . . ?
C5' Fe1' B6' 45.0(4) . . ?
C5' C2' C12' 121.1(7) . . ?
C5' C2' B4' 107.7(6) . . ?
C12' C2' B4' 128.5(6) . . ?
C5' C2' B8' 67.0(5) . . ?
C12' C2' B8' 116.0(6) . . ?
B4' C2' B8' 67.6(5) . . ?
C5' C2' Fe1' 78.6(4) . . ?
C12' C2' Fe1' 126.2(4) . . ?
B4' C2' Fe1' 76.4(4) . . ?
B8' C2' Fe1' 117.7(5) . . ?
B7' C3' B6' 112.4(6) . . ?
B7' C3' B9' 68.2(5) . . ?
B6' C3' B9' 68.1(6) . . ?
B7' C3' Fe1' 78.2(5) . . ?
B6' C3' Fe1' 80.2(5) . . ?
B9' C3' Fe1' 118.3(5) . . ?
C2' C5' B11' 113.9(7) . . ?
C2' C5' B6' 123.1(7) . . ?
B11' C5' B6' 62.2(6) . . ?
C2' C5' B8' 59.8(5) . . ?
B11' C5' B8' 60.4(5) . . ?
B6' C5' B8' 113.0(7) . . ?
C2' C5' Fe1' 59.7(4) . . ?
B11' C5' Fe1' 109.1(6) . . ?
B6' C5' Fe1' 68.6(5) . . ?
B8' C5' Fe1' 101.2(5) . . ?
C2' B4' B10' 108.5(6) . . ?
C2' B4' B8' 58.5(4) . . ?
B10' B4' B8' 57.4(5) . . ?
C2' B4' B7' 117.9(5) . . ?
B10' B4' B7' 59.5(5) . . ?
B8' B4' B7' 107.3(6) . . ?
C2' B4' Fe1' 60.3(3) . . ?
B10' B4' Fe1' 106.4(4) . . ?
B8' B4' Fe1' 101.4(4) . . ?
B7' B4' Fe1' 66.2(3) . . ?
C3' B6' C5' 114.7(7) . . ?
C3' B6' B11' 107.5(7) . . ?
C5' B6' B11' 57.6(5) . . ?
C3' B6' B9' 57.8(6) . . ?
C5' B6' B9' 104.0(6) . . ?
B11' B6' B9' 57.2(5) . . ?
C3' B6' Fe1' 57.1(4) . . ?
C5' B6' Fe1' 66.4(5) . . ?
B11' B6' Fe1' 104.7(5) . . ?
B9' B6' Fe1' 97.4(6) . . ?
C3' B7' B10' 109.0(7) . . ?
C3' B7' B9' 58.4(5) . . ?
B10' B7' B9' 58.2(5) . . ?
C3' B7' B4' 116.3(6) . . ?
B10' B7' B4' 59.0(5) . . ?
B9' B7' B4' 106.6(6) . . ?
C3' B7' Fe1' 58.9(4) . . ?
B10' B7' Fe1' 105.7(5) . . ?
B9' B7' Fe1' 99.8(5) . . ?
B4' B7' Fe1' 65.6(3) . . ?
C2' B8' B10' 107.5(6) . . ?
C2' B8' B11' 105.7(5) . . ?
B10' B8' B11' 63.0(5) . . ?
C2' B8' C5' 53.2(4) . . ?
B10' B8' C5' 101.8(6) . . ?
B11' B8' C5' 57.8(5) . . ?
C2' B8' B4' 53.9(4) . . ?
B10' B8' B4' 60.8(5) . . ?
B11' B8' B4' 104.2(6) . . ?
C5' B8' B4' 89.5(5) . . ?
C3' B9' B11' 107.1(7) . . ?
C3' B9' B10' 106.8(6) . . ?
B11' B9' B10' 62.9(5) . . ?
C3' B9' B7' 53.4(5) . . ?
B11' B9' B7' 105.2(7) . . ?
B10' B9' B7' 60.6(5) . . ?
C3' B9' B6' 54.1(5) . . ?
B11' B9' B6' 60.4(6) . . ?
B10' B9' B6' 105.1(6) . . ?
B7' B9' B6' 92.5(6) . . ?
B8' B10' B9' 112.1(6) . . ?
B8' B10' B4' 61.8(5) . . ?
B9' B10' B4' 111.0(5) . . ?
B8' B10' B7' 112.4(5) . . ?
B9' B10' B7' 61.2(5) . . ?
B4' B10' B7' 61.4(5) . . ?
B8' B10' B11' 59.2(5) . . ?
B9' B10' B11' 57.8(5) . . ?
B4' B10' B11' 102.2(6) . . ?
B7' B10' B11' 102.0(5) . . ?
C5' B11' B9' 110.1(7) . . ?
C5' B11' B8' 61.7(5) . . ?
B9' B11' B8' 112.3(7) . . ?
C5' B11' B6' 60.2(5) . . ?
B9' B11' B6' 62.3(6) . . ?
B8' B11' B6' 112.5(7) . . ?
C5' B11' B10' 100.9(6) . . ?
B9' B11' B10' 59.3(5) . . ?
B8' B11' B10' 57.9(5) . . ?
B6' B11' B10' 103.9(7) . . ?
C13' C12' C25' 112.9(6) . . ?
C13' C12' C2' 110.3(5) . . ?
C25' C12' C2' 111.0(6) . . ?
C18' C13' C14' 118.6(6) . . ?
C18' C13' C12' 122.3(7) . . ?
C14' C13' C12' 119.1(6) . . ?
C15' C14' C13' 122.2(7) . . ?
C14' C15' C16' 117.3(8) . . ?
C17' C16' C15' 120.2(7) . . ?
C16' C17' C18' 121.7(7) . . ?
C13' C18' C17' 119.6(7) . . ?
C13' C18' C19' 121.2(6) . . ?
C17' C18' C19' 119.1(7) . . ?
C18' C19' C20' 115.3(6) . . ?
C21' C20' C25' 119.4(7) . . ?
C21' C20' C19' 119.1(7) . . ?
C25' C20' C19' 121.5(7) . . ?
C20' C21' C22' 121.6(8) . . ?
C23' C22' C21' 118.0(8) . . ?
C24' C23' C22' 121.5(8) . . ?
C23' C24' C25' 120.9(8) . . ?
C20' C25' C24' 118.4(7) . . ?
C20' C25' C12' 121.4(6) . . ?
C24' C25' C12' 120.2(7) . . ?
C27' C26' C30' 106.3(9) . . ?
C27' C26' Fe1' 70.3(6) . . ?
C30' C26' Fe1' 69.9(6) . . ?
C26' C27' C28' 111.0(9) . . ?
C26' C27' Fe1' 70.4(5) . . ?
C28' C27' Fe1' 72.6(6) . . ?
C29' C28' C27' 106.2(8) . . ?
C29' C28' Fe1' 69.5(4) . . ?
C27' C28' Fe1' 68.3(4) . . ?
C28' C29' C30' 108.7(9) . . ?
C28' C29' Fe1' 71.7(4) . . ?
C30' C29' Fe1' 69.0(5) . . ?
C29' C30' C26' 107.8(9) . . ?
C29' C30' Fe1' 71.1(6) . . ?
C26' C30' Fe1' 69.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.957(8) . ?
Fe1 C2 1.970(8) . ?
Fe1 C27 2.062(10) . ?
Fe1 C28 2.067(11) . ?
Fe1 C26 2.069(8) . ?
Fe1 C30 2.089(8) . ?
Fe1 C29 2.091(9) . ?
Fe1 B5 2.238(7) . ?
Fe1 C4 2.244(8) . ?
Fe1 B6 2.253(8) . ?
Fe1 B7 2.287(9) . ?
C2 C4 1.509(11) . ?
C2 C12 1.578(9) . ?
C2 B5 1.589(9) . ?
C2 B8 1.677(10) . ?
C3 B6 1.576(11) . ?
C3 B7 1.579(13) . ?
C3 B9 1.669(13) . ?
C4 B10 1.712(12) . ?
C4 B7 1.749(13) . ?
C4 B8 1.764(11) . ?
B5 B11 1.800(11) . ?
B5 B8 1.801(11) . ?
B5 B6 1.846(12) . ?
B6 B11 1.794(12) . ?
B6 B9 1.802(14) . ?
B7 B10 1.802(14) . ?
B7 B9 1.847(13) . ?
B8 B11 1.719(11) . ?
B8 B10 1.737(12) . ?
B9 B10 1.757(12) . ?
B9 B11 1.761(13) . ?
B10 B11 1.820(12) . ?
C12 C25 1.515(9) . ?
C12 C13 1.518(9) . ?
C13 C18 1.388(11) . ?
C13 C14 1.432(10) . ?
C14 C15 1.411(12) . ?
C15 C16 1.372(14) . ?
C16 C17 1.372(11) . ?
C17 C18 1.399(10) . ?
C18 C19 1.500(10) . ?
C19 C20 1.509(10) . ?
C20 C25 1.377(11) . ?
C20 C21 1.420(10) . ?
C21 C22 1.389(12) . ?
C22 C23 1.354(13) . ?
C23 C24 1.396(11) . ?
C24 C25 1.423(10) . ?
C26 C30 1.397(14) . ?
C26 C27 1.414(13) . ?
C27 C28 1.433(15) . ?
C28 C29 1.402(14) . ?
C29 C30 1.412(13) . ?
Fe1' C3' 1.972(8) . ?
Fe1' C2' 2.006(7) . ?
Fe1' C30' 2.057(11) . ?
Fe1' C27' 2.057(9) . ?
Fe1' C26' 2.058(10) . ?
Fe1' C29' 2.085(8) . ?
Fe1' C28' 2.113(7) . ?
Fe1' B4' 2.245(7) . ?
Fe1' B7' 2.255(8) . ?
Fe1' C5' 2.278(9) . ?
Fe1' B6' 2.314(11) . ?
C2' C5' 1.548(11) . ?
C2' C12' 1.566(10) . ?
C2' B4' 1.583(11) . ?
C2' B8' 1.670(10) . ?
C3' B7' 1.569(11) . ?
C3' B6' 1.593(15) . ?
C3' B9' 1.664(12) . ?
C5' B11' 1.710(13) . ?
C5' B6' 1.757(14) . ?
C5' B8' 1.780(11) . ?
B4' B10' 1.795(11) . ?
B4' B8' 1.811(13) . ?
B4' B7' 1.839(13) . ?
B6' B11' 1.791(13) . ?
B6' B9' 1.824(15) . ?
B7' B10' 1.805(12) . ?
B7' B9' 1.815(14) . ?
B8' B10' 1.733(12) . ?
B8' B11' 1.757(12) . ?
B9' B11' 1.731(14) . ?
B9' B10' 1.760(12) . ?
B10' B11' 1.822(13) . ?
C12' C13' 1.520(9) . ?
C12' C25' 1.531(11) . ?
C13' C18' 1.387(10) . ?
C13' C14' 1.399(11) . ?
C14' C15' 1.391(10) . ?
C15' C16' 1.431(12) . ?
C16' C17' 1.351(12) . ?
C17' C18' 1.398(10) . ?
C18' C19' 1.498(11) . ?
C19' C20' 1.505(10) . ?
C20' C21' 1.387(11) . ?
C20' C25' 1.388(11) . ?
C21' C22' 1.389(11) . ?
C22' C23' 1.381(13) . ?
C23' C24' 1.348(13) . ?
C24' C25' 1.412(10) . ?
C26' C27' 1.384(14) . ?
C26' C30' 1.41(2) . ?
C27' C28' 1.399(14) . ?
C28' C29' 1.395(13) . ?
C29' C30' 1.414(14) . ?
