#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003441.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_7003441
loop_
_publ_author_name
'Ellis, David'
'McIntosh, Ruaraidh D.'
'Esquirolea, Susana'
'Viñas, Clara'
'Rosair, Georgina M.'
'Teixidor, Francesc'
'Welch, Alan J.'
_publ_section_title
;
 New 13-vertex metallacarborane sandwich compounds; synthetic and
 structural studies
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1009
_journal_page_last               1017
_journal_paper_doi               10.1039/b716169g
_journal_year                    2008
_chemical_formula_sum            'C16 H49 B20 Fe K O6.5'
_chemical_formula_weight         656.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                98.939(9)
_cell_angle_beta                 105.521(9)
_cell_angle_gamma                94.770(9)
_cell_formula_units_Z            2
_cell_length_a                   11.1550(18)
_cell_length_b                   11.4338(19)
_cell_length_c                   13.759(2)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1655.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  '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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25741
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0942P)²+5.9631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                3638
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716169g.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1656.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H49 B20 Fe K O6.50'
_cod_database_code               7003441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_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
Fe4 Fe 0.30087(7) 0.13621(7) 0.64150(6) 0.0165(3) Uani 1 1 d . . .
C1A C 0.1599(6) 0.0086(6) 0.6436(4) 0.0258(14) Uani 1 1 d D . .
H1C H 0.065(3) -0.017(5) 0.585(4) 0.031 Uiso 1 1 d D . .
B2A B 0.1662(6) 0.1054(7) 0.7364(5) 0.0231(16) Uani 1 1 d D . .
H2C H 0.090(4) 0.160(4) 0.741(4) 0.028 Uiso 1 1 d D . .
B3A B 0.2652(7) -0.0662(6) 0.6301(5) 0.0252(16) Uani 1 1 d D . .
H3C H 0.256(6) -0.143(4) 0.566(3) 0.030 Uiso 1 1 d D . .
B5A B 0.1958(7) -0.0615(7) 0.7504(6) 0.0279(17) Uani 1 1 d D . .
H5C H 0.119(4) -0.125(4) 0.753(5) 0.033 Uiso 1 1 d D . .
B6A B 0.3185(7) 0.1848(7) 0.8095(5) 0.0261(16) Uani 1 1 d D . .
H6C H 0.322(6) 0.282(2) 0.837(4) 0.031 Uiso 1 1 d D . .
B7A B 0.4249(7) 0.0012(7) 0.6960(6) 0.0287(17) Uani 1 1 d D . .
H7C H 0.493(5) -0.020(5) 0.653(4) 0.034 Uiso 1 1 d D . .
B8A B 0.3537(7) -0.1113(7) 0.7435(6) 0.0287(17) Uani 1 1 d D . .
H8C H 0.377(6) -0.202(3) 0.728(5) 0.034 Uiso 1 1 d D . .
B9A B 0.2450(7) 0.0753(7) 0.8587(5) 0.0265(16) Uani 1 1 d D . .
H9C H 0.199(5) 0.105(5) 0.919(3) 0.032 Uiso 1 1 d D . .
C10A C 0.4411(5) 0.1255(6) 0.7828(5) 0.0248(14) Uani 1 1 d D . .
H10C H 0.524(4) 0.193(4) 0.790(5) 0.030 Uiso 1 1 d D . .
B11A B 0.3313(7) -0.0469(7) 0.8608(5) 0.0266(17) Uani 1 1 d D . .
H11C H 0.329(6) -0.104(4) 0.918(4) 0.032 Uiso 1 1 d D . .
B12A B 0.4073(7) 0.1025(7) 0.8951(5) 0.0259(16) Uani 1 1 d D . .
H12C H 0.464(5) 0.153(5) 0.971(3) 0.031 Uiso 1 1 d D . .
B13A B 0.4697(7) -0.0059(7) 0.8274(6) 0.0294(17) Uani 1 1 d D . .
H13C H 0.563(3) -0.030(5) 0.863(4) 0.035 Uiso 1 1 d D . .
C1B C 0.3584(8) 0.1027(9) 0.5085(5) 0.056(3) Uani 1 1 d DU . .
H1D H 0.396(7) 0.013(4) 0.493(6) 0.067 Uiso 1 1 d D . .
B2B B 0.4541(10) 0.2009(13) 0.5745(10) 0.080(4) Uani 1 1 d DU . .
H2D H 0.545(5) 0.166(8) 0.585(7) 0.096 Uiso 1 1 d D . .
B3B B 0.2116(7) 0.1018(7) 0.4689(5) 0.0243(16) Uani 1 1 d DU . .
H3D H 0.146(4) 0.020(3) 0.426(4) 0.029 Uiso 1 1 d D . .
B5B B 0.3255(8) 0.1906(8) 0.4178(7) 0.041(2) Uani 1 1 d D . .
H5D H 0.351(6) 0.160(6) 0.347(3) 0.049 Uiso 1 1 d D . .
B6B B 0.4020(11) 0.3130(10) 0.6477(8) 0.070(3) Uani 1 1 d DU . .
H6D H 0.4602 0.3524 0.7278 0.084 Uiso 1 1 calc RD . .
B7B B 0.1452(6) 0.2132(6) 0.5400(5) 0.0214(15) Uani 1 1 d DU . .
H7D H 0.047(3) 0.195(5) 0.542(4) 0.026 Uiso 1 1 d D . .
B8B B 0.1733(7) 0.2353(7) 0.4232(5) 0.0244(16) Uani 1 1 d D . .
H8D H 0.092(4) 0.225(5) 0.355(3) 0.029 Uiso 1 1 d D . .
B9B B 0.4383(11) 0.3279(11) 0.5277(9) 0.071(3) Uani 1 1 d DU . .
H9D H 0.526(5) 0.377(7) 0.525(7) 0.085 Uiso 1 1 d D . .
C10B C 0.2450(8) 0.3071(6) 0.6325(5) 0.049(2) Uani 1 1 d DU . .
H10D H 0.208(7) 0.341(6) 0.700(4) 0.059 Uiso 1 1 d D . .
B11B B 0.3025(8) 0.3415(8) 0.4434(6) 0.039(2) Uani 1 1 d D . .
H11D H 0.295(6) 0.392(5) 0.380(4) 0.046 Uiso 1 1 d D . .
B12B B 0.3527(15) 0.4088(12) 0.5759(10) 0.097(4) Uani 1 1 d DU . .
H12D H 0.3906 0.5057 0.6028 0.117 Uiso 1 1 calc RD . .
B13B B 0.2056(13) 0.3625(8) 0.5253(7) 0.063(3) Uani 1 1 d DU . .
H13D H 0.140(6) 0.429(6) 0.519(6) 0.075 Uiso 1 1 d D . .
K1 K 0.0852(2) 0.3423(2) 0.90239(17) 0.0738(7) Uani 1 1 d . . .
O1 O 0.0050(5) 0.4304(4) 0.7253(3) 0.0383(12) Uani 1 1 d . . .
O2 O 0.2017(5) 0.5659(4) 0.8856(4) 0.0414(12) Uani 1 1 d . . .
O3 O 0.3191(5) 0.4461(4) 1.0429(4) 0.0438(13) Uani 1 1 d . . .
O4 O 0.1592(4) 0.2876(5) 1.1025(4) 0.0439(13) Uani 1 1 d . . .
O5 O -0.0502(4) 0.1609(4) 0.9497(3) 0.0363(11) Uani 1 1 d . . .
O6 O -0.1472(4) 0.2578(4) 0.7750(3) 0.0345(11) Uani 1 1 d . . .
C1 C 0.0377(9) 0.5553(6) 0.7296(6) 0.056(2) Uani 1 1 d . . .
H1A H -0.0121 0.6023 0.7672 0.067 Uiso 1 1 calc R . .
H1B H 0.0191 0.5730 0.6593 0.067 Uiso 1 1 calc R . .
C2 C 0.1742(9) 0.5884(6) 0.7833(6) 0.053(2) Uani 1 1 d . . .
H2A H 0.2233 0.5413 0.7452 0.064 Uiso 1 1 calc R . .
H2B H 0.1987 0.6740 0.7850 0.064 Uiso 1 1 calc R . .
C3 C 0.3316(7) 0.5905(7) 0.9377(7) 0.053(2) Uani 1 1 d . . .
H3A H 0.3624 0.6746 0.9386 0.064 Uiso 1 1 calc R . .
H3B H 0.3786 0.5382 0.9014 0.064 Uiso 1 1 calc R . .
C4 C 0.3532(7) 0.5692(6) 1.0453(6) 0.049(2) Uani 1 1 d . . .
H4A H 0.4427 0.5932 1.0839 0.059 Uiso 1 1 calc R . .
H4B H 0.3021 0.6177 1.0802 0.059 Uiso 1 1 calc R . .
C5 C 0.3429(8) 0.4220(7) 1.1474(6) 0.051(2) Uani 1 1 d . . .
H5A H 0.3016 0.4764 1.1875 0.061 Uiso 1 1 calc R . .
H5B H 0.4342 0.4351 1.1822 0.061 Uiso 1 1 calc R . .
C6 C 0.2922(7) 0.2972(7) 1.1409(6) 0.047(2) Uani 1 1 d . . .
H6A H 0.3259 0.2432 1.0942 0.057 Uiso 1 1 calc R . .
H6B H 0.3161 0.2748 1.2095 0.057 Uiso 1 1 calc R . .
C7 C 0.1024(9) 0.1751(7) 1.1081(6) 0.051(2) Uani 1 1 d . . .
H7A H 0.1152 0.1681 1.1809 0.061 Uiso 1 1 calc R . .
H7B H 0.1419 0.1114 1.0758 0.061 Uiso 1 1 calc R . .
C8 C -0.0319(8) 0.1603(7) 1.0555(6) 0.046(2) Uani 1 1 d . . .
H8A H -0.0725 0.0840 1.0644 0.055 Uiso 1 1 calc R . .
H8B H -0.0709 0.2261 1.0856 0.055 Uiso 1 1 calc R . .
C9 C -0.1788(7) 0.1394(6) 0.8937(6) 0.0420(19) Uani 1 1 d . . .
H9A H -0.2241 0.2022 0.9200 0.050 Uiso 1 1 calc R . .
H9B H -0.2166 0.0612 0.9014 0.050 Uiso 1 1 calc R . .
C10 C -0.1891(7) 0.1400(6) 0.7837(6) 0.0418(18) Uani 1 1 d . . .
H10A H -0.1367 0.0830 0.7592 0.050 Uiso 1 1 calc R . .
H10B H -0.2773 0.1158 0.7416 0.050 Uiso 1 1 calc R . .
C11 C -0.1567(6) 0.2667(7) 0.6707(5) 0.0413(19) Uani 1 1 d . . .
H11A H -0.2435 0.2379 0.6271 0.050 Uiso 1 1 calc R . .
H11B H -0.0993 0.2167 0.6451 0.050 Uiso 1 1 calc R . .
C12 C -0.1233(7) 0.3915(7) 0.6657(5) 0.046(2) Uani 1 1 d . . .
H12A H -0.1337 0.3998 0.5934 0.055 Uiso 1 1 calc R . .
H12B H -0.1794 0.4417 0.6929 0.055 Uiso 1 1 calc R . .
O1W O -0.0014(16) 0.4633(13) 1.0322(10) 0.072(4) Uani 0.50 1 d PD . .
H1W H -0.061(9) 0.470(12) 0.974(6) 0.108 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
B B 0.0013 0.0007 '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
C1A Fe4 C1B 112.7(3) . . ?
C1A Fe4 C10B 114.1(3) . . ?
C1B Fe4 C10B 100.2(3) . . ?
C1A Fe4 C10A 100.3(2) . . ?
C1B Fe4 C10A 115.3(3) . . ?
C10B Fe4 C10A 114.9(3) . . ?
C1A Fe4 B6B 159.9(4) . . ?
C1B Fe4 B6B 79.5(4) . . ?
C10B Fe4 B6B 46.3(4) . . ?
C10A Fe4 B6B 87.6(3) . . ?
C1A Fe4 B7A 83.2(3) . . ?
C1B Fe4 B7A 85.3(3) . . ?
C10B Fe4 B7A 157.3(3) . . ?
C10A Fe4 B7A 44.4(3) . . ?
B6B Fe4 B7A 114.5(4) . . ?
C1A Fe4 B6A 83.3(3) . . ?
C1B Fe4 B6A 158.1(3) . . ?
C10B Fe4 B6A 85.5(3) . . ?
C10A Fe4 B6A 44.6(3) . . ?
B6B Fe4 B6A 89.8(4) . . ?
B7A Fe4 B6A 81.9(3) . . ?
C1A Fe4 B7B 84.9(2) . . ?
C1B Fe4 B7B 83.2(3) . . ?
C10B Fe4 B7B 43.5(3) . . ?
C10A Fe4 B7B 156.1(2) . . ?
B6B Fe4 B7B 80.8(3) . . ?
B7A Fe4 B7B 158.7(3) . . ?
B6A Fe4 B7B 114.1(3) . . ?
C1A Fe4 B2B 151.1(5) . . ?
C1B Fe4 B2B 39.4(5) . . ?
C10B Fe4 B2B 84.6(4) . . ?
C10A Fe4 B2B 90.4(3) . . ?
B6B Fe4 B2B 45.7(5) . . ?
B7A Fe4 B2B 86.0(4) . . ?
B6A Fe4 B2B 121.6(4) . . ?
B7B Fe4 B2B 96.2(3) . . ?
C1A Fe4 B3B 85.5(3) . . ?
C1B Fe4 B3B 42.2(3) . . ?
C10B Fe4 B3B 83.1(3) . . ?
C10A Fe4 B3B 155.7(2) . . ?
B6B Fe4 B3B 94.9(3) . . ?
B7A Fe4 B3B 114.1(3) . . ?
B6A Fe4 B3B 159.2(3) . . ?
B7B Fe4 B3B 47.2(2) . . ?
B2B Fe4 B3B 74.6(4) . . ?
C1A Fe4 B2A 41.1(3) . . ?
C1B Fe4 B2A 152.8(3) . . ?
C10B Fe4 B2A 89.1(3) . . ?
C10A Fe4 B2A 82.7(2) . . ?
B6B Fe4 B2A 123.5(4) . . ?
B7A Fe4 B2A 96.0(3) . . ?
B6A Fe4 B2A 47.1(3) . . ?
B7B Fe4 B2A 86.4(2) . . ?
B2B Fe4 B2A 167.7(4) . . ?
B3B Fe4 B2A 115.2(3) . . ?
C1A Fe4 B3A 41.1(3) . . ?
C1B Fe4 B3A 87.7(3) . . ?
C10B Fe4 B3A 154.1(3) . . ?
C10A Fe4 B3A 82.8(2) . . ?
B6B Fe4 B3A 159.0(4) . . ?
B7A Fe4 B3A 47.1(3) . . ?
B6A Fe4 B3A 96.4(3) . . ?
B7B Fe4 B3A 114.5(3) . . ?
B2B Fe4 B3A 115.4(4) . . ?
B3B Fe4 B3A 86.5(3) . . ?
B2A Fe4 B3A 73.9(3) . . ?
B2A C1A B3A 126.2(5) . . ?
B2A C1A B5A 74.3(4) . . ?
B3A C1A B5A 74.5(4) . . ?
B2A C1A Fe4 77.0(4) . . ?
B3A C1A Fe4 77.3(4) . . ?
B5A C1A Fe4 114.2(4) . . ?
B2A C1A H1C 116(3) . . ?
B3A C1A H1C 117(3) . . ?
B5A C1A H1C 120(3) . . ?
Fe4 C1A H1C 126(3) . . ?
C1A B2A B9A 116.0(5) . . ?
C1A B2A B6A 117.8(5) . . ?
B9A B2A B6A 58.7(4) . . ?
C1A B2A B5A 57.8(4) . . ?
B9A B2A B5A 60.7(4) . . ?
B6A B2A B5A 100.2(4) . . ?
C1A B2A Fe4 61.9(3) . . ?
B9A B2A Fe4 111.9(4) . . ?
B6A B2A Fe4 65.4(3) . . ?
B5A B2A Fe4 97.1(3) . . ?
C1A B2A H2C 124(3) . . ?
B9A B2A H2C 111(3) . . ?
B6A B2A H2C 112(3) . . ?
B5A B2A H2C 135(3) . . ?
Fe4 B2A H2C 124(3) . . ?
C1A B3A B8A 115.4(5) . . ?
C1A B3A B7A 116.8(5) . . ?
B8A B3A B7A 58.4(4) . . ?
C1A B3A B5A 57.5(4) . . ?
B8A B3A B5A 60.5(4) . . ?
B7A B3A B5A 99.6(5) . . ?
C1A B3A Fe4 61.6(3) . . ?
B8A B3A Fe4 111.3(4) . . ?
B7A B3A Fe4 65.0(3) . . ?
B5A B3A Fe4 96.5(4) . . ?
C1A B3A H3C 126(3) . . ?
B8A B3A H3C 106(3) . . ?
B7A B3A H3C 114(3) . . ?
B5A B3A H3C 129(3) . . ?
Fe4 B3A H3C 132(3) . . ?
C1A B5A B11A 133.8(5) . . ?
C1A B5A B9A 100.2(5) . . ?
B11A B5A B9A 56.4(4) . . ?
C1A B5A B8A 100.2(5) . . ?
B11A B5A B8A 56.2(4) . . ?
B9A B5A B8A 102.6(5) . . ?
C1A B5A B2A 47.9(3) . . ?
B11A B5A B2A 105.2(5) . . ?
B9A B5A B2A 54.1(4) . . ?
B8A B5A B2A 119.0(4) . . ?
C1A B5A B3A 48.0(3) . . ?
B11A B5A B3A 105.2(5) . . ?
B9A B5A B3A 119.3(5) . . ?
B8A B5A B3A 54.1(4) . . ?
B2A B5A B3A 86.9(4) . . ?
C1A B5A H5C 113(3) . . ?
B11A B5A H5C 113(3) . . ?
B9A B5A H5C 116(3) . . ?
B8A B5A H5C 121(3) . . ?
B2A B5A H5C 119(3) . . ?
B3A B5A H5C 124(3) . . ?
C10A B6A B9A 104.8(5) . . ?
C10A B6A B12A 60.5(4) . . ?
B9A B6A B12A 58.8(4) . . ?
C10A B6A B2A 115.1(5) . . ?
B9A B6A B2A 59.8(4) . . ?
B12A B6A B2A 113.0(5) . . ?
C10A B6A Fe4 65.5(3) . . ?
B9A B6A Fe4 114.4(4) . . ?
B12A B6A Fe4 119.1(4) . . ?
B2A B6A Fe4 67.5(3) . . ?
C10A B6A H6C 122(3) . . ?
B9A B6A H6C 123(3) . . ?
B12A B6A H6C 118(3) . . ?
B2A B6A H6C 116(3) . . ?
Fe4 B6A H6C 114(3) . . ?
C10A B7A B8A 105.1(5) . . ?
C10A B7A B13A 60.6(4) . . ?
B8A B7A B13A 58.7(4) . . ?
C10A B7A B3A 115.9(5) . . ?
B8A B7A B3A 60.0(4) . . ?
B13A B7A B3A 113.3(5) . . ?
C10A B7A Fe4 65.6(3) . . ?
B8A B7A Fe4 114.7(4) . . ?
B13A B7A Fe4 119.2(5) . . ?
B3A B7A Fe4 67.9(3) . . ?
C10A B7A H7C 124(3) . . ?
B8A B7A H7C 120(3) . . ?
B13A B7A H7C 117(3) . . ?
B3A B7A H7C 114(3) . . ?
Fe4 B7A H7C 115(3) . . ?
B13A B8A B7A 60.7(4) . . ?
B13A B8A B11A 61.2(4) . . ?
B7A B8A B11A 108.2(5) . . ?
B13A B8A B3A 116.5(5) . . ?
B7A B8A B3A 61.6(4) . . ?
B11A B8A B3A 117.6(5) . . ?
B13A B8A B5A 107.2(5) . . ?
B7A B8A B5A 105.0(5) . . ?
B11A B8A B5A 58.8(4) . . ?
B3A B8A B5A 65.4(4) . . ?
B13A B8A H8C 117(3) . . ?
B7A B8A H8C 119(3) . . ?
B11A B8A H8C 123(3) . . ?
B3A B8A H8C 112(3) . . ?
B5A B8A H8C 129(3) . . ?
B12A B9A B6A 60.9(4) . . ?
B12A B9A B11A 61.1(4) . . ?
B6A B9A B11A 108.2(5) . . ?
B12A B9A B2A 116.4(5) . . ?
B6A B9A B2A 61.5(4) . . ?
B11A B9A B2A 117.2(5) . . ?
B12A B9A B5A 107.3(5) . . ?
B6A B9A B5A 105.2(5) . . ?
B11A B9A B5A 58.8(4) . . ?
B2A B9A B5A 65.2(4) . . ?
B12A B9A H9C 116(3) . . ?
B6A B9A H9C 118(3) . . ?
B11A B9A H9C 123(3) . . ?
B2A B9A H9C 113(3) . . ?
B5A B9A H9C 129(3) . . ?
B7A C10A B6A 122.8(5) . . ?
B7A C10A B13A 62.2(4) . . ?
B6A C10A B13A 114.5(5) . . ?
B7A C10A B12A 114.5(5) . . ?
B6A C10A B12A 62.4(4) . . ?
B13A C10A B12A 60.1(4) . . ?
B7A C10A Fe4 69.9(3) . . ?
B6A C10A Fe4 69.9(3) . . ?
B13A C10A Fe4 124.3(4) . . ?
B12A C10A Fe4 124.4(4) . . ?
B7A C10A H10C 115(3) . . ?
B6A C10A H10C 114(3) . . ?
B13A C10A H10C 118(3) . . ?
B12A C10A H10C 117(3) . . ?
Fe4 C10A H10C 107(3) . . ?
B8A B11A B9A 116.4(5) . . ?
B8A B11A B13A 58.4(4) . . ?
B9A B11A B13A 108.0(5) . . ?
B8A B11A B12A 108.2(5) . . ?
B9A B11A B12A 58.6(4) . . ?
B13A B11A B12A 58.7(4) . . ?
B8A B11A B5A 65.0(4) . . ?
B9A B11A B5A 64.8(4) . . ?
B13A B11A B5A 109.9(5) . . ?
B12A B11A B5A 110.1(5) . . ?
B8A B11A H11C 118(3) . . ?
B9A B11A H11C 119(3) . . ?
B13A B11A H11C 123(3) . . ?
B12A B11A H11C 123(3) . . ?
B5A B11A H11C 118(3) . . ?
B9A B12A B13A 110.9(5) . . ?
B9A B12A C10A 103.3(5) . . ?
B13A B12A C10A 59.7(4) . . ?
B9A B12A B6A 60.2(4) . . ?
B13A B12A B6A 109.6(5) . . ?
C10A B12A B6A 57.1(4) . . ?
B9A B12A B11A 60.3(4) . . ?
B13A B12A B11A 60.5(4) . . ?
C10A B12A B11A 102.3(5) . . ?
B6A B12A B11A 107.1(5) . . ?
B9A B12A H12C 123(3) . . ?
B13A B12A H12C 121(3) . . ?
C10A B12A H12C 121(3) . . ?
B6A B12A H12C 117(3) . . ?
B11A B12A H12C 130(3) . . ?
B8A B13A C10A 103.9(5) . . ?
B8A B13A B12A 111.6(5) . . ?
C10A B13A B12A 60.2(4) . . ?
B8A B13A B7A 60.6(4) . . ?
C10A B13A B7A 57.2(4) . . ?
B12A B13A B7A 110.2(5) . . ?
B8A B13A B11A 60.3(4) . . ?
C10A B13A B11A 102.8(5) . . ?
B12A B13A B11A 60.8(4) . . ?
B7A B13A B11A 107.4(5) . . ?
B8A B13A H13C 121(3) . . ?
C10A B13A H13C 126(3) . . ?
B12A B13A H13C 120(3) . . ?
B7A B13A H13C 119(3) . . ?
B11A B13A H13C 125(3) . . ?
B2B C1B B3B 128.3(8) . . ?
B2B C1B B5B 88.4(7) . . ?
B3B C1B B5B 70.7(5) . . ?
B2B C1B Fe4 77.0(6) . . ?
B3B C1B Fe4 75.2(4) . . ?
B5B C1B Fe4 121.2(5) . . ?
B2B C1B H1D 115(4) . . ?
B3B C1B H1D 117(4) . . ?
B5B C1B H1D 122(4) . . ?
Fe4 C1B H1D 116(4) . . ?
C1B B2B B9B 110.7(8) . . ?
C1B B2B B6B 117.0(8) . . ?
B9B B2B B6B 64.7(8) . . ?
C1B B2B Fe4 63.6(4) . . ?
B9B B2B Fe4 116.5(8) . . ?
B6B B2B Fe4 65.2(5) . . ?
C1B B2B H2D 106(5) . . ?
B9B B2B H2D 118(5) . . ?
B6B B2B H2D 133(5) . . ?
Fe4 B2B H2D 124(5) . . ?
C1B B3B B8B 111.4(6) . . ?
C1B B3B B7B 116.3(6) . . ?
B8B B3B B7B 58.9(4) . . ?
C1B B3B B5B 57.7(4) . . ?
B8B B3B B5B 59.5(4) . . ?
B7B B3B B5B 105.0(5) . . ?
C1B B3B Fe4 62.6(3) . . ?
B8B B3B Fe4 112.0(4) . . ?
B7B B3B Fe4 65.9(3) . . ?
B5B B3B Fe4 104.5(4) . . ?
C1B B3B H3D 123(3) . . ?
B8B B3B H3D 114(3) . . ?
B7B B3B H3D 115(3) . . ?
B5B B3B H3D 126(3) . . ?
Fe4 B3B H3D 123(3) . . ?
C1B B5B B11B 124.3(7) . . ?
C1B B5B B8B 103.5(5) . . ?
B11B B5B B8B 57.8(4) . . ?
C1B B5B B3B 51.6(4) . . ?
B11B B5B B3B 107.1(5) . . ?
B8B B5B B3B 56.9(4) . . ?
C1B B5B B9B 86.9(6) . . ?
B11B B5B B9B 51.4(5) . . ?
B8B B5B B9B 98.1(6) . . ?
B3B B5B B9B 112.7(6) . . ?
C1B B5B H5D 116(4) . . ?
B11B B5B H5D 117(4) . . ?
B8B B5B H5D 125(4) . . ?
B3B B5B H5D 125(4) . . ?
B9B B5B H5D 120(4) . . ?
B12B B6B C10B 73.5(8) . . ?
B12B B6B B2B 107.7(9) . . ?
C10B B6B B2B 118.1(8) . . ?
B12B B6B B9B 54.1(7) . . ?
C10B B6B B9B 110.9(7) . . ?
B2B B6B B9B 56.1(7) . . ?
B12B B6B Fe4 126.0(8) . . ?
C10B B6B Fe4 63.8(4) . . ?
B2B B6B Fe4 69.1(5) . . ?
B9B B6B Fe4 113.0(7) . . ?
B12B B6B H6D 115.3 . . ?
C10B B6B H6D 113.1 . . ?
B2B B6B H6D 119.9 . . ?
B9B B6B H6D 127.6 . . ?
Fe4 B6B H6D 111.0 . . ?
C10B B7B B8B 108.0(6) . . ?
C10B B7B B3B 115.8(5) . . ?
B8B B7B B3B 59.6(4) . . ?
C10B B7B B13B 56.9(5) . . ?
B8B B7B B13B 59.6(4) . . ?
B3B B7B B13B 108.8(5) . . ?
C10B B7B Fe4 63.6(3) . . ?
B8B B7B Fe4 113.4(4) . . ?
B3B B7B Fe4 66.9(3) . . ?
B13B B7B Fe4 109.2(5) . . ?
C10B B7B H7D 120(3) . . ?
B8B B7B H7D 119(3) . . ?
B3B B7B H7D 120(3) . . ?
B13B B7B H7D 120(3) . . ?
Fe4 B7B H7D 121(3) . . ?
B11B B8B B7B 111.8(5) . . ?
B11B B8B B3B 113.8(5) . . ?
B7B B8B B3B 61.5(4) . . ?
B11B B8B B13B 59.8(5) . . ?
B7B B8B B13B 62.3(4) . . ?
B3B B8B B13B 112.4(5) . . ?
B11B B8B B5B 59.1(5) . . ?
B7B B8B B5B 110.1(5) . . ?
B3B B8B B5B 63.6(4) . . ?
B13B B8B B5B 106.4(6) . . ?
B11B B8B H8D 121(3) . . ?
B7B B8B H8D 118(3) . . ?
B3B B8B H8D 116(3) . . ?
B13B B8B H8D 122(3) . . ?
B5B B8B H8D 123(3) . . ?
B12B B9B B11B 66.2(8) . . ?
B12B B9B B2B 112.6(9) . . ?
B11B B9B B2B 119.4(8) . . ?
B12B B9B B6B 56.1(7) . . ?
B11B B9B B6B 106.5(8) . . ?
B2B B9B B6B 59.2(7) . . ?
B12B B9B B5B 109.0(8) . . ?
B11B B9B B5B 55.0(5) . . ?
B2B B9B B5B 72.2(7) . . ?
B6B B9B B5B 105.9(6) . . ?
B12B B9B H9D 114(5) . . ?
B11B B9B H9D 119(5) . . ?
B2B B9B H9D 115(5) . . ?
B6B B9B H9D 123(5) . . ?
B5B B9B H9D 127(5) . . ?
B7B C10B B13B 68.3(5) . . ?
B7B C10B B6B 121.0(7) . . ?
B13B C10B B6B 98.5(7) . . ?
B7B C10B B12B 110.0(6) . . ?
B13B C10B B12B 51.3(6) . . ?
B6B C10B B12B 51.4(6) . . ?
B7B C10B Fe4 73.0(4) . . ?
B13B C10B Fe4 124.8(5) . . ?
B6B C10B Fe4 69.9(4) . . ?
B12B C10B Fe4 113.2(6) . . ?
B7B C10B H10D 114(4) . . ?
B13B C10B H10D 120(4) . . ?
B6B C10B H10D 121(4) . . ?
B12B C10B H10D 124(4) . . ?
Fe4 C10B H10D 111(4) . . ?
B9B B11B B8B 118.9(6) . . ?
B9B B11B B5B 73.6(6) . . ?
B8B B11B B5B 63.1(5) . . ?
B9B B11B B13B 100.6(7) . . ?
B8B B11B B13B 61.7(5) . . ?
B5B B11B B13B 111.0(6) . . ?
B9B B11B B12B 54.3(7) . . ?
B8B B11B B12B 108.3(6) . . ?
B5B B11B B12B 114.5(7) . . ?
B13B B11B B12B 53.9(7) . . ?
B9B B11B H11D 125(4) . . ?
B8B B11B H11D 113(4) . . ?
B5B B11B H11D 117(4) . . ?
B13B B11B H11D 120(4) . . ?
B12B B11B H11D 124(4) . . ?
B9B B12B B13B 112.4(10) . . ?
B9B B12B B6B 69.7(9) . . ?
B13B B12B B6B 104.2(9) . . ?
B9B B12B B11B 59.6(7) . . ?
B13B B12B B11B 62.5(6) . . ?
B6B B12B B11B 111.5(10) . . ?
B9B B12B C10B 108.7(8) . . ?
B13B B12B C10B 53.8(6) . . ?
B6B B12B C10B 55.1(6) . . ?
B11B B12B C10B 101.2(7) . . ?
B9B B12B H12D 115.9 . . ?
B13B B12B H12D 122.8 . . ?
B6B B12B H12D 119.7 . . ?
B11B B12B H12D 122.3 . . ?
C10B B12B H12D 128.7 . . ?
B12B B13B C10B 74.9(7) . . ?
B12B B13B B11B 63.6(7) . . ?
C10B B13B B11B 116.8(8) . . ?
B12B B13B B8B 113.8(9) . . ?
C10B B13B B8B 105.0(6) . . ?
B11B B13B B8B 58.4(5) . . ?
B12B B13B B7B 118.2(8) . . ?
C10B B13B B7B 54.8(4) . . ?
B11B B13B B7B 107.1(6) . . ?
B8B B13B B7B 58.1(4) . . ?
B12B B13B H13D 118(5) . . ?
C10B B13B H13D 119(5) . . ?
B11B B13B H13D 122(5) . . ?
B8B B13B H13D 118(5) . . ?
B7B B13B H13D 116(5) . . ?
O1W K1 O1W 29.6(6) . 2_567 ?
O1W K1 O6 92.6(4) . . ?
O1W K1 O6 89.8(4) 2_567 . ?
O1W K1 O5 80.9(4) . . ?
O1W K1 O5 105.5(4) 2_567 . ?
O6 K1 O5 61.86(15) . . ?
O1W K1 O1 105.6(3) . . ?
O1W K1 O1 78.4(3) 2_567 . ?
O6 K1 O1 61.34(15) . . ?
O5 K1 O1 123.02(17) . . ?
O1W K1 O3 83.0(4) . . ?
O1W K1 O3 85.6(4) 2_567 . ?
O6 K1 O3 175.26(16) . . ?
O5 K1 O3 118.75(16) . . ?
O1 K1 O3 118.23(17) . . ?
O1W K1 O4 65.2(3) . . ?
O1W K1 O4 92.0(3) 2_567 . ?
O6 K1 O4 120.34(16) . . ?
O5 K1 O4 60.35(15) . . ?
O1 K1 O4 170.36(16) . . ?
O3 K1 O4 59.20(15) . . ?
O1W K1 O2 85.3(4) . . ?
O1W K1 O2 61.2(4) 2_567 . ?
O6 K1 O2 118.43(17) . . ?
O5 K1 O2 166.26(16) . . ?
O1 K1 O2 60.32(15) . . ?
O3 K1 O2 59.71(15) . . ?
O4 K1 O2 114.10(16) . . ?
O1W K1 C11 107.3(4) . . ?
O1W K1 C11 94.8(4) 2_567 . ?
O6 K1 C11 22.13(15) . . ?
O5 K1 C11 81.23(17) . . ?
O1 K1 C11 42.24(17) . . ?
O3 K1 C11 159.24(18) . . ?
O4 K1 C11 141.37(18) . . ?
O2 K1 C11 102.36(18) . . ?
O1W K1 C10 96.2(4) . . ?
O1W K1 C10 103.6(4) 2_567 . ?
O6 K1 C10 21.92(16) . . ?
O5 K1 C10 42.01(16) . . ?
O1 K1 C10 81.26(17) . . ?
O3 K1 C10 160.08(18) . . ?
O4 K1 C10 102.30(17) . . ?
O2 K1 C10 140.18(18) . . ?
C11 K1 C10 39.22(18) . . ?
O1W K1 K1 15.0(3) . 2_567 ?
O1W K1 K1 14.6(3) 2_567 2_567 ?
O6 K1 K1 91.18(12) . 2_567 ?
O5 K1 K1 93.45(11) . 2_567 ?
O1 K1 K1 91.84(12) . 2_567 ?
O3 K1 K1 84.10(11) . 2_567 ?
O4 K1 K1 78.75(12) . 2_567 ?
O2 K1 K1 72.88(11) . 2_567 ?
C11 K1 K1 101.26(14) . 2_567 ?
C10 K1 K1 100.25(14) . 2_567 ?
O1W K1 H2C 158.1(11) . . ?
O1W K1 H2C 150.1(10) 2_567 . ?
O6 K1 H2C 67.6(9) . . ?
O5 K1 H2C 81.4(12) . . ?
O1 K1 H2C 73.7(10) . . ?
O3 K1 H2C 117.1(9) . . ?
O4 K1 H2C 115.9(11) . . ?
O2 K1 H2C 111.7(12) . . ?
C11 K1 H2C 57.0(8) . . ?
C10 K1 H2C 61.9(10) . . ?
K1 K1 H2C 158.1(8) 2_567 . ?
O1W K1 H1W 20.5(8) . . ?
O1W K1 H1W 23(3) 2_567 . ?
O6 K1 H1W 75.6(18) . . ?
O5 K1 H1W 83(3) . . ?
O1 K1 H1W 87.3(16) . . ?
O3 K1 H1W 99.8(18) . . ?
O4 K1 H1W 84.1(14) . . ?
O2 K1 H1W 84(3) . . ?
C11 K1 H1W 87.6(11) . . ?
C10 K1 H1W 84(2) . . ?
K1 K1 H1W 16(2) 2_567 . ?
H2C K1 H1W 143.1(19) . . ?
C1 O1 C12 110.9(6) . . ?
C1 O1 K1 117.7(4) . . ?
C12 O1 K1 116.3(4) . . ?
C3 O2 C2 112.3(6) . . ?
C3 O2 K1 114.5(4) . . ?
C2 O2 K1 114.2(4) . . ?
C4 O3 C5 110.4(6) . . ?
C4 O3 K1 115.5(4) . . ?
C5 O3 K1 116.6(4) . . ?
C7 O4 C6 110.8(6) . . ?
C7 O4 K1 112.9(4) . . ?
C6 O4 K1 111.4(4) . . ?
C9 O5 C8 112.1(5) . . ?
C9 O5 K1 114.7(4) . . ?
C8 O5 K1 116.3(4) . . ?
C10 O6 C11 111.5(5) . . ?
C10 O6 K1 112.7(4) . . ?
C11 O6 K1 112.3(4) . . ?
O1 C1 C2 108.6(6) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 110.5(6) . . ?
O2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O2 C3 C4 109.4(6) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 109.2(6) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 C6 108.2(6) . . ?
O3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O4 C6 C5 107.4(6) . . ?
O4 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
O4 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C8 110.1(6) . . ?
O4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
O4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
O5 C8 C7 109.6(6) . . ?
O5 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O5 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O5 C9 C10 108.5(5) . . ?
O5 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O6 C10 C9 107.9(6) . . ?
O6 C10 K1 45.4(3) . . ?
C9 C10 K1 79.5(4) . . ?
O6 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
K1 C10 H10A 88.5 . . ?
O6 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
K1 C10 H10B 155.0 . . ?
H10A C10 H10B 108.4 . . ?
O6 C11 C12 108.8(6) . . ?
O6 C11 K1 45.6(3) . . ?
C12 C11 K1 82.1(4) . . ?
O6 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
K1 C11 H11A 155.4 . . ?
O6 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
K1 C11 H11B 86.2 . . ?
H11A C11 H11B 108.3 . . ?
O1 C12 C11 109.3(6) . . ?
O1 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O1 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
O1W O1W K1 78.4(11) 2_567 . ?
O1W O1W K1 72.0(11) 2_567 2_567 ?
K1 O1W K1 150.4(6) . 2_567 ?
O1W O1W H1W 51(8) 2_567 . ?
K1 O1W H1W 82(8) . . ?
K1 O1W H1W 80(8) 2_567 . ?
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
Fe4 C1A 2.063(6) . ?
Fe4 C1B 2.088(7) . ?
Fe4 C10B 2.111(6) . ?
Fe4 C10A 2.173(6) . ?
Fe4 B6B 2.209(10) . ?
Fe4 B7A 2.240(7) . ?
Fe4 B6A 2.242(7) . ?
Fe4 B7B 2.254(7) . ?
Fe4 B2B 2.272(10) . ?
Fe4 B3B 2.273(7) . ?
Fe4 B2A 2.279(6) . ?
Fe4 B3A 2.290(7) . ?
C1A B2A 1.536(9) . ?
C1A B3A 1.543(10) . ?
C1A B5A 1.751(9) . ?
C1A H1C 1.13(2) . ?
B2A B9A 1.777(10) . ?
B2A B6A 1.807(10) . ?
B2A B5A 1.992(10) . ?
B2A H2C 1.11(2) . ?
B3A B8A 1.784(10) . ?
B3A B7A 1.811(11) . ?
B3A B5A 2.002(10) . ?
B3A H3C 1.12(2) . ?
B5A B11A 1.808(10) . ?
B5A B9A 1.914(11) . ?
B5A B8A 1.917(11) . ?
B5A H5C 1.09(2) . ?
B6A C10A 1.677(10) . ?
B6A B9A 1.757(10) . ?
B6A B12A 1.770(10) . ?
B6A H6C 1.11(2) . ?
B7A C10A 1.671(10) . ?
B7A B8A 1.755(10) . ?
B7A B13A 1.758(10) . ?
B7A H7C 1.10(2) . ?
B8A B13A 1.722(11) . ?
B8A B11A 1.756(10) . ?
B8A H8C 1.10(2) . ?
B9A B12A 1.732(10) . ?
B9A B11A 1.762(10) . ?
B9A H9C 1.11(2) . ?
C10A B13A 1.730(9) . ?
C10A B12A 1.738(9) . ?
C10A H10C 1.13(2) . ?
B11A B13A 1.772(10) . ?
B11A B12A 1.776(10) . ?
B11A H11C 1.10(2) . ?
B12A B13A 1.738(11) . ?
B12A H12C 1.10(2) . ?
B13A H13C 1.10(2) . ?
C1B B2B 1.480(16) . ?
C1B B3B 1.580(11) . ?
C1B B5B 1.705(10) . ?
C1B H1D 1.14(2) . ?
B2B B9B 1.681(15) . ?
B2B B6B 1.74(2) . ?
B2B H2D 1.10(2) . ?
B3B B8B 1.780(10) . ?
B3B B7B 1.813(9) . ?
B3B B5B 1.903(11) . ?
B3B H3D 1.11(2) . ?
B5B B11B 1.761(12) . ?
B5B B8B 1.830(10) . ?
B5B B9B 2.062(16) . ?
B5B H5D 1.10(2) . ?
B6B B12B 1.620(16) . ?
B6B C10B 1.701(15) . ?
B6B B9B 1.831(16) . ?
B6B H6D 1.1200 . ?
B7B C10B 1.622(10) . ?
B7B B8B 1.767(9) . ?
B7B B13B 1.843(12) . ?
B7B H7D 1.10(2) . ?
B8B B11B 1.738(11) . ?
B8B B13B 1.796(12) . ?
B8B H8D 1.10(2) . ?
B9B B12B 1.58(2) . ?
B9B B11B 1.679(14) . ?
B9B H9D 1.10(2) . ?
C10B B13B 1.661(11) . ?
C10B B12B 1.988(16) . ?
C10B H10D 1.14(2) . ?
B11B B13B 1.764(13) . ?
B11B B12B 1.782(16) . ?
B11B H11D 1.10(2) . ?
B12B B13B 1.608(19) . ?
B12B H12D 1.1200 . ?
B13B H13D 1.10(2) . ?
K1 O1W 2.532(13) . ?
K1 O1W 2.608(13) 2_567 ?
K1 O6 2.712(5) . ?
K1 O5 2.726(5) . ?
K1 O1 2.739(5) . ?
K1 O3 2.833(6) . ?
K1 O4 2.839(5) . ?
K1 O2 2.840(5) . ?
K1 C11 3.513(7) . ?
K1 C10 3.515(7) . ?
K1 K1 4.970(4) 2_567 ?
K1 H2C 2.81(5) . ?
K1 H1W 2.56(12) . ?
O1 C1 1.433(9) . ?
O1 C12 1.439(9) . ?
O2 C3 1.417(9) . ?
O2 C2 1.427(9) . ?
O3 C4 1.420(8) . ?
O3 C5 1.465(9) . ?
O4 C7 1.407(9) . ?
O4 C6 1.424(9) . ?
O5 C9 1.415(8) . ?
O5 C8 1.415(8) . ?
O6 C10 1.423(8) . ?
O6 C11 1.431(8) . ?
C1 C2 1.490(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.470(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.462(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.487(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.461(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O1W O1W 1.32(3) 2_567 ?
O1W K1 2.608(13) 2_567 ?
O1W H1W 0.91(2) . ?
