#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305849.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_4305849
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            'C29 H32 B8 Cl2 Fe O2 P2'
_chemical_formula_weight         687.72
_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                 103.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9044(7)
_cell_length_b                   21.1435(9)
_cell_length_c                   21.6197(10)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.59
_cell_volume                     6632.4(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+5.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                9239
_reflns_number_total             12143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800780w_si_001_6.cif
_cod_data_source_block           7
_cod_database_code               4305849
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 0.67595(7) 1.05345(4) 0.10126(5) 0.0462(3) Uani 1 1 d . . .
C1 C 0.6475(3) 0.9786(2) 0.1198(3) 0.104(2) Uani 1 1 d . . .
H1A H 0.6009 0.9822 0.1457 0.125 Uiso 1 1 calc R . .
H1B H 0.6175 0.9571 0.0797 0.125 Uiso 1 1 calc R . .
Cl2 Cl 0.73351(7) 0.93113(5) 0.15934(5) 0.0525(3) Uani 1 1 d . . .
C2 C 0.1206(2) 0.52067(16) 0.07770(16) 0.0344(8) Uani 1 1 d . . .
H2A H 0.1300 0.4774 0.0629 0.041 Uiso 1 1 calc R . .
H2B H 0.0624 0.5210 0.0923 0.041 Uiso 1 1 calc R . .
Cl3 Cl 0.11152(7) 0.57386(4) 0.01409(5) 0.0461(2) Uani 1 1 d . . .
Cl4 Cl 0.21270(7) 0.54024(5) 0.14178(4) 0.0446(2) Uani 1 1 d . . .
P1A P 0.71708(5) 0.69261(3) -0.28398(3) 0.01546(17) Uani 1 1 d . . .
C1A C 0.9124(2) 0.53295(14) -0.26992(14) 0.0239(7) Uani 1 1 d . . .
H1A1 H 0.9222 0.4850 -0.2473 0.029 Uiso 1 1 calc R . .
P2A P 0.67262(5) 0.65187(3) -0.41851(3) 0.01425(16) Uani 1 1 d . . .
C2A C 0.6634(2) 0.71785(13) -0.36400(12) 0.0167(6) Uani 1 1 d . . .
H2A1 H 0.6949 0.7559 -0.3754 0.020 Uiso 1 1 calc R . .
H2A2 H 0.5978 0.7285 -0.3671 0.020 Uiso 1 1 calc R . .
B2A B 0.9205(2) 0.54533(16) -0.34114(17) 0.0228(8) Uani 1 1 d . . .
H2A3 H 0.9402 0.5074 -0.3717 0.027 Uiso 1 1 calc R . .
B3A B 0.8118(2) 0.55938(15) -0.30313(16) 0.0190(7) Uani 1 1 d . . .
H3A H 0.7463 0.5332 -0.3035 0.023 Uiso 1 1 calc R . .
B4A B 0.8940(2) 0.59712(16) -0.23590(17) 0.0210(8) Uani 1 1 d . . .
H4A H 0.8916 0.5998 -0.1846 0.025 Uiso 1 1 calc R . .
B5A B 0.9917(2) 0.58374(16) -0.27186(17) 0.0212(8) Uani 1 1 d . . .
H5A H 1.0660 0.5757 -0.2484 0.025 Uiso 1 1 calc R . .
Fe6A Fe 0.81105(3) 0.607877(18) -0.392604(18) 0.01474(10) Uani 1 1 d . . .
B7A B 0.8197(2) 0.64312(15) -0.29621(15) 0.0167(7) Uani 1 1 d . . .
B8A B 0.9424(2) 0.66094(16) -0.27309(16) 0.0212(8) Uani 1 1 d . . .
H8A H 0.9815 0.6995 -0.2430 0.025 Uiso 1 1 calc R . .
B9A B 0.9592(2) 0.62458(16) -0.34680(16) 0.0202(7) Uani 1 1 d . . .
H9A H 1.0127 0.6335 -0.3747 0.024 Uiso 1 1 calc R . .
B10A B 0.8769(2) 0.68449(16) -0.34479(15) 0.0174(7) Uani 1 1 d . . .
H10A H 0.8680 0.7334 -0.3652 0.021 Uiso 1 1 calc R . .
C11A C 0.6304(2) 0.65285(13) -0.25117(13) 0.0173(6) Uani 1 1 d . . .
C12A C 0.6585(2) 0.60826(14) -0.20306(14) 0.0237(7) Uani 1 1 d . . .
H12A H 0.7216 0.5964 -0.1905 0.028 Uiso 1 1 calc R . .
C13A C 0.5947(2) 0.58149(15) -0.17391(14) 0.0272(7) Uani 1 1 d . . .
H13A H 0.6137 0.5507 -0.1416 0.033 Uiso 1 1 calc R . .
C14A C 0.5029(2) 0.59921(15) -0.19144(15) 0.0261(7) Uani 1 1 d . . .
H14A H 0.4594 0.5811 -0.1707 0.031 Uiso 1 1 calc R . .
C15A C 0.4748(2) 0.64322(15) -0.23900(15) 0.0288(8) Uani 1 1 d . . .
H15A H 0.4118 0.6553 -0.2510 0.035 Uiso 1 1 calc R . .
C16A C 0.5381(2) 0.66981(14) -0.26931(15) 0.0242(7) Uani 1 1 d . . .
H16A H 0.5183 0.6996 -0.3025 0.029 Uiso 1 1 calc R . .
C21A C 0.7507(2) 0.76292(13) -0.23630(13) 0.0160(6) Uani 1 1 d . . .
C22A C 0.8241(2) 0.75901(14) -0.18307(13) 0.0230(7) Uani 1 1 d . . .
H22A H 0.8570 0.7205 -0.1732 0.028 Uiso 1 1 calc R . .
C23A C 0.8487(2) 0.81163(15) -0.14466(14) 0.0252(7) Uani 1 1 d . . .
H23A H 0.8987 0.8092 -0.1085 0.030 Uiso 1 1 calc R . .
C24A C 0.8004(2) 0.86765(15) -0.15905(15) 0.0262(7) Uani 1 1 d . . .
H24A H 0.8167 0.9035 -0.1323 0.031 Uiso 1 1 calc R . .
C25A C 0.7287(2) 0.87178(15) -0.21194(15) 0.0273(7) Uani 1 1 d . . .
H25A H 0.6966 0.9106 -0.2219 0.033 Uiso 1 1 calc R . .
C26A C 0.7032(2) 0.81935(14) -0.25077(14) 0.0232(7) Uani 1 1 d . . .
H26A H 0.6534 0.8222 -0.2870 0.028 Uiso 1 1 calc R . .
C31A C 0.5690(2) 0.60511(13) -0.41957(13) 0.0162(6) Uani 1 1 d . . .
C32A C 0.5743(2) 0.54225(14) -0.40050(14) 0.0219(7) Uani 1 1 d . . .
H32A H 0.6328 0.5231 -0.3851 0.026 Uiso 1 1 calc R . .
C33A C 0.4942(2) 0.50725(15) -0.40389(14) 0.0264(7) Uani 1 1 d . . .
H33A H 0.4982 0.4642 -0.3910 0.032 Uiso 1 1 calc R . .
C34A C 0.4096(2) 0.53467(15) -0.42581(15) 0.0287(8) Uani 1 1 d . . .
H34A H 0.3551 0.5106 -0.4281 0.034 Uiso 1 1 calc R . .
C35A C 0.4034(2) 0.59716(16) -0.44448(16) 0.0315(8) Uani 1 1 d . . .
H35A H 0.3447 0.6161 -0.4593 0.038 Uiso 1 1 calc R . .
C36A C 0.4826(2) 0.63252(15) -0.44183(15) 0.0246(7) Uani 1 1 d . . .
H36A H 0.4779 0.6754 -0.4552 0.030 Uiso 1 1 calc R . .
C41A C 0.64128(19) 0.68880(13) -0.49671(13) 0.0159(6) Uani 1 1 d . . .
C42A C 0.6188(2) 0.75189(14) -0.50746(14) 0.0236(7) Uani 1 1 d . . .
H42A H 0.6197 0.7795 -0.4726 0.028 Uiso 1 1 calc R . .
C43A C 0.5949(2) 0.77504(16) -0.56956(15) 0.0310(8) Uani 1 1 d . . .
H43A H 0.5792 0.8184 -0.5768 0.037 Uiso 1 1 calc R . .
C44A C 0.5938(2) 0.73540(15) -0.62034(14) 0.0257(7) Uani 1 1 d . . .
H44A H 0.5777 0.7514 -0.6625 0.031 Uiso 1 1 calc R . .
C45A C 0.6161(2) 0.67269(15) -0.60961(14) 0.0259(7) Uani 1 1 d . . .
H45A H 0.6152 0.6453 -0.6446 0.031 Uiso 1 1 calc R . .
C46A C 0.6398(2) 0.64924(14) -0.54850(13) 0.0219(7) Uani 1 1 d . . .
H46A H 0.6551 0.6058 -0.5417 0.026 Uiso 1 1 calc R . .
O61A O 0.86771(15) 0.66847(10) -0.49859(10) 0.0277(5) Uani 1 1 d . . .
C61A C 0.8437(2) 0.64408(14) -0.45743(14) 0.0207(7) Uani 1 1 d . . .
O62A O 0.76258(15) 0.48529(10) -0.45399(11) 0.0319(6) Uani 1 1 d . . .
C62A C 0.7791(2) 0.53358(14) -0.42959(14) 0.0204(7) Uani 1 1 d . . .
P1B P 0.70178(5) 0.69743(3) 0.19943(3) 0.01484(16) Uani 1 1 d . . .
C1B C 0.8911(2) 0.54913(14) 0.15725(15) 0.0248(7) Uani 1 1 d . . .
H1B1 H 0.9015 0.4968 0.1626 0.030 Uiso 1 1 calc R . .
P2B P 0.64884(5) 0.70146(3) 0.05939(3) 0.01352(16) Uani 1 1 d . . .
C2B C 0.6469(2) 0.74630(13) 0.13222(12) 0.0147(6) Uani 1 1 d . . .
H2B1 H 0.6808 0.7867 0.1328 0.018 Uiso 1 1 calc R . .
H2B2 H 0.5826 0.7559 0.1342 0.018 Uiso 1 1 calc R . .
B2B B 0.8945(2) 0.58631(17) 0.09322(17) 0.0238(8) Uani 1 1 d . . .
H2B3 H 0.9112 0.5623 0.0511 0.029 Uiso 1 1 calc R . .
B3B B 0.7894(2) 0.58056(16) 0.13636(15) 0.0203(7) Uani 1 1 d . . .
H3B H 0.7239 0.5527 0.1289 0.024 Uiso 1 1 calc R . .
B4B B 0.8763(2) 0.59740(16) 0.21095(17) 0.0206(8) Uani 1 1 d . . .
H4B H 0.8771 0.5821 0.2607 0.025 Uiso 1 1 calc R . .
B5B B 0.9698(3) 0.60266(17) 0.17061(16) 0.0229(8) Uani 1 1 d . . .
H5B H 1.0446 0.5913 0.1889 0.027 Uiso 1 1 calc R . .
Fe6B Fe 0.78479(3) 0.656234(19) 0.067427(18) 0.01542(11) Uani 1 1 d . . .
B7B B 0.8002(2) 0.65708(15) 0.16981(14) 0.0171(7) Uani 1 1 d . . .
B8B B 0.9232(2) 0.67283(17) 0.19652(17) 0.0235(8) Uani 1 1 d . . .
H8B H 0.9638 0.7008 0.2374 0.028 Uiso 1 1 calc R . .
B9B B 0.9349(2) 0.66446(16) 0.11315(16) 0.0211(8) Uani 1 1 d . . .
H9B H 0.9864 0.6849 0.0883 0.025 Uiso 1 1 calc R . .
B10B B 0.8565(2) 0.71575(16) 0.13672(15) 0.0189(7) Uani 1 1 d . . .
H10B H 0.8489 0.7684 0.1335 0.023 Uiso 1 1 calc R . .
C11B C 0.6147(2) 0.64575(13) 0.21807(12) 0.0154(6) Uani 1 1 d . . .
C12B C 0.6387(2) 0.58513(14) 0.24206(13) 0.0203(7) Uani 1 1 d . . .
H12B H 0.7003 0.5705 0.2474 0.024 Uiso 1 1 calc R . .
C13B C 0.5727(2) 0.54657(14) 0.25801(14) 0.0246(7) Uani 1 1 d . . .
H13B H 0.5892 0.5056 0.2750 0.029 Uiso 1 1 calc R . .
C14B C 0.4829(2) 0.56721(15) 0.24945(14) 0.0251(7) Uani 1 1 d . . .
H14B H 0.4376 0.5401 0.2597 0.030 Uiso 1 1 calc R . .
C15B C 0.4584(2) 0.62697(15) 0.22604(14) 0.0244(7) Uani 1 1 d . . .
H15B H 0.3965 0.6410 0.2206 0.029 Uiso 1 1 calc R . .
C16B C 0.5239(2) 0.66651(14) 0.21049(13) 0.0194(7) Uani 1 1 d . . .
H16B H 0.5071 0.7078 0.1946 0.023 Uiso 1 1 calc R . .
C21B C 0.7424(2) 0.74942(13) 0.26627(13) 0.0165(6) Uani 1 1 d . . .
C22B C 0.8090(2) 0.72685(15) 0.31785(13) 0.0233(7) Uani 1 1 d . . .
H22B H 0.8319 0.6850 0.3175 0.028 Uiso 1 1 calc R . .
C23B C 0.8415(2) 0.76599(15) 0.36967(14) 0.0261(7) Uani 1 1 d . . .
H23B H 0.8862 0.7507 0.4051 0.031 Uiso 1 1 calc R . .
C24B C 0.8089(2) 0.82741(15) 0.36979(14) 0.0270(7) Uani 1 1 d . . .
H24B H 0.8322 0.8543 0.4050 0.032 Uiso 1 1 calc R . .
C25B C 0.7424(2) 0.84967(15) 0.31882(14) 0.0264(7) Uani 1 1 d . . .
H25B H 0.7199 0.8917 0.3191 0.032 Uiso 1 1 calc R . .
C26B C 0.7088(2) 0.81070(14) 0.26760(13) 0.0203(7) Uani 1 1 d . . .
H26B H 0.6625 0.8258 0.2330 0.024 Uiso 1 1 calc R . .
C31B C 0.6156(2) 0.75884(13) -0.00444(13) 0.0170(6) Uani 1 1 d . . .
C32B C 0.6033(2) 0.82282(14) 0.00449(14) 0.0255(7) Uani 1 1 d . . .
H32B H 0.6113 0.8391 0.0463 0.031 Uiso 1 1 calc R . .
C33B C 0.5792(3) 0.86339(16) -0.04734(16) 0.0351(9) Uani 1 1 d . . .
H33B H 0.5699 0.9071 -0.0406 0.042 Uiso 1 1 calc R . .
C34B C 0.5685(2) 0.84076(16) -0.10837(15) 0.0286(8) Uani 1 1 d . . .
H34B H 0.5522 0.8686 -0.1436 0.034 Uiso 1 1 calc R . .
C35B C 0.5819(2) 0.77731(16) -0.11774(14) 0.0302(8) Uani 1 1 d . . .
H35B H 0.5753 0.7615 -0.1597 0.036 Uiso 1 1 calc R . .
C36B C 0.6048(2) 0.73657(15) -0.06656(14) 0.0264(7) Uani 1 1 d . . .
H36B H 0.6134 0.6929 -0.0737 0.032 Uiso 1 1 calc R . .
C41B C 0.5431(2) 0.65481(13) 0.05046(12) 0.0154(6) Uani 1 1 d . . .
C42B C 0.5444(2) 0.58949(14) 0.05536(13) 0.0200(7) Uani 1 1 d . . .
H42B H 0.6011 0.5672 0.0613 0.024 Uiso 1 1 calc R . .
C43B C 0.4623(2) 0.55649(14) 0.05155(14) 0.0251(7) Uani 1 1 d . . .
H43B H 0.4633 0.5117 0.0546 0.030 Uiso 1 1 calc R . .
C44B C 0.3797(2) 0.58831(16) 0.04338(14) 0.0262(7) Uani 1 1 d . . .
H44B H 0.3241 0.5656 0.0412 0.031 Uiso 1 1 calc R . .
C45B C 0.3783(2) 0.65371(15) 0.03834(14) 0.0248(7) Uani 1 1 d . . .
H45B H 0.3215 0.6759 0.0326 0.030 Uiso 1 1 calc R . .
C46B C 0.4591(2) 0.68663(14) 0.04169(13) 0.0198(6) Uani 1 1 d . . .
H46B H 0.4575 0.7314 0.0380 0.024 Uiso 1 1 calc R . .
O61B O 0.71919(15) 0.55770(10) -0.02653(10) 0.0316(5) Uani 1 1 d . . .
C61B C 0.7438(2) 0.59676(15) 0.01077(14) 0.0211(7) Uani 1 1 d . . .
O62B O 0.84131(17) 0.74848(12) -0.01628(11) 0.0412(6) Uani 1 1 d . . .
C62B C 0.8171(2) 0.71194(15) 0.01575(14) 0.0249(7) 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'
Cl Cl 0.1484 0.1585 '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
Cl2 C1 Cl1 117.8(3) . . ?
Cl3 C2 Cl4 111.83(19) . . ?
C21A P1A C2A 107.79(13) . . ?
C21A P1A C11A 106.64(13) . . ?
C2A P1A C11A 108.09(14) . . ?
C21A P1A B7A 113.57(14) . . ?
C2A P1A B7A 102.76(13) . . ?
C11A P1A B7A 117.49(13) . . ?
B2A C1A B4A 111.4(2) . . ?
B2A C1A B5A 69.3(2) . . ?
B4A C1A B5A 69.4(2) . . ?
B2A C1A B3A 77.3(2) . . ?
B4A C1A B3A 70.7(2) . . ?
B5A C1A B3A 111.9(2) . . ?
C41A P2A C31A 100.56(13) . . ?
C41A P2A C2A 103.12(13) . . ?
C31A P2A C2A 103.25(13) . . ?
C41A P2A Fe6A 116.14(9) . . ?
C31A P2A Fe6A 120.74(10) . . ?
C2A P2A Fe6A 110.86(10) . . ?
P1A C2A P2A 107.74(14) . . ?
C1A B2A B9A 108.5(3) . . ?
C1A B2A B5A 55.66(19) . . ?
B9A B2A B5A 60.01(18) . . ?
C1A B2A B3A 51.68(18) . . ?
B9A B2A B3A 101.2(2) . . ?
B5A B2A B3A 88.3(2) . . ?
C1A B2A Fe6A 112.2(2) . . ?
B9A B2A Fe6A 67.29(16) . . ?
B5A B2A Fe6A 112.0(2) . . ?
B3A B2A Fe6A 62.65(14) . . ?
C1A B3A B7A 105.7(2) . . ?
C1A B3A B4A 54.37(18) . . ?
B7A B3A B4A 59.09(18) . . ?
C1A B3A B2A 51.01(18) . . ?
B7A B3A B2A 97.9(2) . . ?
B4A B3A B2A 86.2(2) . . ?
C1A B3A Fe6A 111.9(2) . . ?
B7A B3A Fe6A 66.08(15) . . ?
B4A B3A Fe6A 111.11(19) . . ?
B2A B3A Fe6A 63.04(14) . . ?
C1A B4A B7A 105.6(2) . . ?
C1A B4A B8A 107.6(3) . . ?
B7A B4A B8A 60.87(19) . . ?
C1A B4A B5A 55.49(19) . . ?
B7A B4A B5A 101.3(2) . . ?
B8A B4A B5A 59.08(19) . . ?
C1A B4A B3A 54.95(18) . . ?
B7A B4A B3A 58.35(18) . . ?
B8A B4A B3A 103.4(2) . . ?
B5A B4A B3A 92.8(2) . . ?
C1A B5A B8A 108.0(3) . . ?
C1A B5A B9A 107.2(2) . . ?
B8A B5A B9A 61.57(19) . . ?
C1A B5A B2A 55.08(19) . . ?
B8A B5A B2A 103.6(2) . . ?
B9A B5A B2A 59.12(19) . . ?
C1A B5A B4A 55.09(19) . . ?
B8A B5A B4A 59.91(19) . . ?
B9A B5A B4A 103.4(2) . . ?
B2A B5A B4A 92.7(2) . . ?
C61A Fe6A C62A 96.92(13) . . ?
C61A Fe6A B10A 82.54(13) . . ?
C62A Fe6A B10A 167.04(14) . . ?
C61A Fe6A B3A 164.09(14) . . ?
C62A Fe6A B3A 85.99(13) . . ?
B10A Fe6A B3A 91.12(13) . . ?
C61A Fe6A B7A 130.04(13) . . ?
C62A Fe6A B7A 132.87(13) . . ?
B10A Fe6A B7A 48.17(12) . . ?
B3A Fe6A B7A 47.95(12) . . ?
C61A Fe6A B2A 110.92(14) . . ?
C62A Fe6A B2A 77.71(13) . . ?
B10A Fe6A B2A 90.35(13) . . ?
B3A Fe6A B2A 54.31(14) . . ?
B7A Fe6A B2A 81.23(13) . . ?
C61A Fe6A P2A 91.55(10) . . ?
C62A Fe6A P2A 96.85(10) . . ?
B10A Fe6A P2A 96.11(10) . . ?
B3A Fe6A P2A 103.67(10) . . ?
B7A Fe6A P2A 86.91(9) . . ?
B2A Fe6A P2A 157.28(10) . . ?
C61A Fe6A B9A 81.89(13) . . ?
C62A Fe6A B9A 118.40(13) . . ?
B10A Fe6A B9A 48.66(13) . . ?
B3A Fe6A B9A 82.97(13) . . ?
B7A Fe6A B9A 71.77(13) . . ?
B2A Fe6A B9A 47.57(12) . . ?
P2A Fe6A B9A 144.63(9) . . ?
B10A B7A B3A 118.9(2) . . ?
B10A B7A B4A 114.0(2) . . ?
B3A B7A B4A 62.56(19) . . ?
B10A B7A B8A 57.30(18) . . ?
B3A B7A B8A 105.8(2) . . ?
B4A B7A B8A 59.86(18) . . ?
B10A B7A P1A 109.0(2) . . ?
B3A B7A P1A 121.0(2) . . ?
B4A B7A P1A 125.1(2) . . ?
B8A B7A P1A 129.1(2) . . ?
B10A B7A Fe6A 61.63(15) . . ?
B3A B7A Fe6A 65.97(15) . . ?
B4A B7A Fe6A 113.6(2) . . ?
B8A B7A Fe6A 99.68(19) . . ?
P1A B7A Fe6A 116.20(15) . . ?
B10A B8A B5A 115.3(2) . . ?
B10A B8A B4A 114.8(2) . . ?
B5A B8A B4A 61.01(19) . . ?
B10A B8A B7A 58.76(18) . . ?
B5A B8A B7A 101.5(2) . . ?
B4A B8A B7A 59.27(18) . . ?
B10A B8A B9A 59.83(19) . . ?
B5A B8A B9A 59.59(19) . . ?
B4A B8A B9A 102.8(2) . . ?
B7A B8A B9A 90.2(2) . . ?
B10A B9A B2A 115.7(2) . . ?
B10A B9A B5A 111.5(2) . . ?
B2A B9A B5A 60.87(19) . . ?
B10A B9A B8A 56.40(18) . . ?
B2A B9A B8A 102.9(2) . . ?
B5A B9A B8A 58.84(18) . . ?
B10A B9A Fe6A 60.23(15) . . ?
B2A B9A Fe6A 65.14(15) . . ?
B5A B9A Fe6A 111.0(2) . . ?
B8A B9A Fe6A 97.68(19) . . ?
B8A B10A B7A 63.9(2) . . ?
B8A B10A B9A 63.8(2) . . ?
B7A B10A B9A 95.4(2) . . ?
B8A B10A Fe6A 109.6(2) . . ?
B7A B10A Fe6A 70.20(15) . . ?
B9A B10A Fe6A 71.11(16) . . ?
C16A C11A C12A 119.7(3) . . ?
C16A C11A P1A 121.2(2) . . ?
C12A C11A P1A 118.9(2) . . ?
C13A C12A C11A 119.8(3) . . ?
C12A C13A C14A 120.4(3) . . ?
C15A C14A C13A 120.0(3) . . ?
C14A C15A C16A 120.2(3) . . ?
C15A C16A C11A 120.0(3) . . ?
C26A C21A C22A 120.0(3) . . ?
C26A C21A P1A 121.1(2) . . ?
C22A C21A P1A 118.8(2) . . ?
C23A C22A C21A 119.7(3) . . ?
C24A C23A C22A 119.9(3) . . ?
C25A C24A C23A 120.4(3) . . ?
C24A C25A C26A 120.2(3) . . ?
C21A C26A C25A 119.7(3) . . ?
C32A C31A C36A 119.1(3) . . ?
C32A C31A P2A 121.5(2) . . ?
C36A C31A P2A 119.4(2) . . ?
C31A C32A C33A 120.1(3) . . ?
C34A C33A C32A 120.3(3) . . ?
C33A C34A C35A 120.1(3) . . ?
C34A C35A C36A 120.4(3) . . ?
C35A C36A C31A 120.0(3) . . ?
C42A C41A C46A 119.0(3) . . ?
C42A C41A P2A 124.8(2) . . ?
C46A C41A P2A 116.2(2) . . ?
C41A C42A C43A 119.9(3) . . ?
C44A C43A C42A 120.4(3) . . ?
C45A C44A C43A 119.6(3) . . ?
C44A C45A C46A 120.5(3) . . ?
C45A C46A C41A 120.5(3) . . ?
O61A C61A Fe6A 177.7(3) . . ?
O62A C62A Fe6A 176.8(3) . . ?
C21B P1B C11B 108.37(13) . . ?
C21B P1B C2B 107.50(13) . . ?
C11B P1B C2B 107.86(13) . . ?
C21B P1B B7B 113.18(14) . . ?
C11B P1B B7B 116.44(13) . . ?
C2B P1B B7B 102.90(13) . . ?
B4B C1B B2B 110.6(3) . . ?
B4B C1B B5B 68.7(2) . . ?
B2B C1B B5B 69.2(2) . . ?
B4B C1B B3B 70.4(2) . . ?
B2B C1B B3B 76.7(2) . . ?
B5B C1B B3B 111.0(3) . . ?
C31B P2B C41B 101.59(13) . . ?
C31B P2B C2B 104.49(13) . . ?
C41B P2B C2B 100.72(13) . . ?
C31B P2B Fe6B 115.69(10) . . ?
C41B P2B Fe6B 121.76(9) . . ?
C2B P2B Fe6B 110.37(9) . . ?
P1B C2B P2B 107.36(14) . . ?
C1B B2B B9B 108.8(2) . . ?
C1B B2B B5B 55.55(19) . . ?
B9B B2B B5B 59.84(19) . . ?
C1B B2B B3B 52.06(18) . . ?
B9B B2B B3B 101.6(2) . . ?
B5B B2B B3B 88.1(2) . . ?
C1B B2B Fe6B 112.6(2) . . ?
B9B B2B Fe6B 67.94(16) . . ?
B5B B2B Fe6B 112.0(2) . . ?
B3B B2B Fe6B 62.57(14) . . ?
C1B B3B B7B 105.6(2) . . ?
C1B B3B B4B 54.22(18) . . ?
B7B B3B B4B 59.21(18) . . ?
C1B B3B B2B 51.20(18) . . ?
B7B B3B B2B 97.3(2) . . ?
B4B B3B B2B 85.9(2) . . ?
C1B B3B Fe6B 111.9(2) . . ?
B7B B3B Fe6B 65.94(15) . . ?
B4B B3B Fe6B 111.1(2) . . ?
B2B B3B Fe6B 62.74(14) . . ?
C1B B4B B7B 105.4(2) . . ?
C1B B4B B8B 108.4(3) . . ?
B7B B4B B8B 61.04(19) . . ?
C1B B4B B5B 55.88(19) . . ?
B7B B4B B5B 100.8(2) . . ?
B8B B4B B5B 59.22(19) . . ?
C1B B4B B3B 55.38(19) . . ?
B7B B4B B3B 57.83(18) . . ?
B8B B4B B3B 104.0(2) . . ?
B5B B4B B3B 93.1(2) . . ?
C1B B5B B8B 108.8(3) . . ?
C1B B5B B9B 107.7(2) . . ?
B8B B5B B9B 62.6(2) . . ?
C1B B5B B4B 55.41(19) . . ?
B8B B5B B4B 60.0(2) . . ?
B9B B5B B4B 104.2(2) . . ?
C1B B5B B2B 55.29(19) . . ?
B8B B5B B2B 104.1(2) . . ?
B9B B5B B2B 58.86(19) . . ?
B4B B5B B2B 92.9(2) . . ?
C61B Fe6B C62B 97.91(14) . . ?
C61B Fe6B B10B 168.74(14) . . ?
C62B Fe6B B10B 83.18(13) . . ?
C61B Fe6B B7B 130.72(13) . . ?
C62B Fe6B B7B 131.22(13) . . ?
B10B Fe6B B7B 48.48(12) . . ?
C61B Fe6B B3B 84.44(13) . . ?
C62B Fe6B B3B 162.46(14) . . ?
B10B Fe6B B3B 91.22(13) . . ?
B7B Fe6B B3B 47.87(12) . . ?
C61B Fe6B B2B 79.32(13) . . ?
C62B Fe6B B2B 108.48(14) . . ?
B10B Fe6B B2B 89.68(14) . . ?
B7B Fe6B B2B 81.18(13) . . ?
B3B Fe6B B2B 54.69(14) . . ?
C61B Fe6B P2B 95.04(10) . . ?
C62B Fe6B P2B 92.28(11) . . ?
B10B Fe6B P2B 96.11(10) . . ?
B7B Fe6B P2B 87.59(10) . . ?
B3B Fe6B P2B 104.87(10) . . ?
B2B Fe6B P2B 158.99(10) . . ?
C61B Fe6B B9B 121.00(13) . . ?
C62B Fe6B B9B 80.64(13) . . ?
B10B Fe6B B9B 47.98(13) . . ?
B7B Fe6B B9B 71.76(13) . . ?
B3B Fe6B B9B 83.27(13) . . ?
B2B Fe6B B9B 47.44(13) . . ?
P2B Fe6B B9B 143.83(9) . . ?
B10B B7B B3B 119.5(2) . . ?
B10B B7B B4B 113.4(2) . . ?
B3B B7B B4B 62.96(19) . . ?
B10B B7B B8B 57.03(19) . . ?
B3B B7B B8B 106.8(2) . . ?
B4B B7B B8B 59.66(19) . . ?
B10B B7B P1B 107.2(2) . . ?
B3B B7B P1B 122.5(2) . . ?
B4B B7B P1B 126.1(2) . . ?
B8B B7B P1B 126.9(2) . . ?
B10B B7B Fe6B 62.33(14) . . ?
B3B B7B Fe6B 66.19(15) . . ?
B4B B7B Fe6B 114.1(2) . . ?
B8B B7B Fe6B 100.88(19) . . ?
P1B B7B Fe6B 115.51(16) . . ?
B10B B8B B5B 114.0(3) . . ?
B10B B8B B4B 115.0(3) . . ?
B5B B8B B4B 60.7(2) . . ?
B10B B8B B7B 59.06(19) . . ?
B5B B8B B7B 100.6(2) . . ?
B4B B8B B7B 59.30(19) . . ?
B10B B8B B9B 58.82(19) . . ?
B5B B8B B9B 59.06(19) . . ?
B4B B8B B9B 102.1(2) . . ?
B7B B8B B9B 89.2(2) . . ?
B10B B9B B2B 115.7(3) . . ?
B10B B9B B5B 110.8(2) . . ?
B2B B9B B5B 61.3(2) . . ?
B10B B9B B8B 56.12(18) . . ?
B2B B9B B8B 102.8(2) . . ?
B5B B9B B8B 58.34(19) . . ?
B10B B9B Fe6B 60.68(15) . . ?
B2B B9B Fe6B 64.61(16) . . ?
B5B B9B Fe6B 110.6(2) . . ?
B8B B9B Fe6B 97.44(19) . . ?
B8B B10B B7B 63.9(2) . . ?
B8B B10B B9B 65.1(2) . . ?
B7B B10B B9B 95.4(2) . . ?
B8B B10B Fe6B 110.0(2) . . ?
B7B B10B Fe6B 69.19(15) . . ?
B9B B10B Fe6B 71.34(17) . . ?
C16B C11B C12B 119.4(3) . . ?
C16B C11B P1B 120.6(2) . . ?
C12B C11B P1B 120.0(2) . . ?
C13B C12B C11B 119.8(3) . . ?
C14B C13B C12B 120.3(3) . . ?
C15B C14B C13B 120.4(3) . . ?
C14B C15B C16B 120.0(3) . . ?
C15B C16B C11B 120.0(3) . . ?
C26B C21B C22B 119.7(3) . . ?
C26B C21B P1B 121.8(2) . . ?
C22B C21B P1B 118.5(2) . . ?
C23B C22B C21B 119.6(3) . . ?
C22B C23B C24B 120.1(3) . . ?
C25B C24B C23B 120.3(3) . . ?
C26B C25B C24B 119.9(3) . . ?
C25B C26B C21B 120.4(3) . . ?
C32B C31B C36B 118.3(3) . . ?
C32B C31B P2B 124.6(2) . . ?
C36B C31B P2B 117.1(2) . . ?
C31B C32B C33B 120.5(3) . . ?
C34B C33B C32B 120.6(3) . . ?
C35B C34B C33B 119.3(3) . . ?
C34B C35B C36B 120.4(3) . . ?
C35B C36B C31B 120.8(3) . . ?
C42B C41B C46B 119.2(3) . . ?
C42B C41B P2B 122.2(2) . . ?
C46B C41B P2B 118.6(2) . . ?
C41B C42B C43B 119.9(3) . . ?
C44B C43B C42B 120.6(3) . . ?
C43B C44B C45B 119.6(3) . . ?
C46B C45B C44B 120.2(3) . . ?
C45B C46B C41B 120.6(3) . . ?
O61B C61B Fe6B 178.3(3) . . ?
O62B C62B Fe6B 177.4(3) . . ?
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 C1 1.709(4) . ?
C1 Cl2 1.698(5) . ?
C2 Cl3 1.758(3) . ?
C2 Cl4 1.762(4) . ?
P1A C21A 1.813(3) . ?
P1A C2A 1.812(3) . ?
P1A C11A 1.817(3) . ?
P1A B7A 1.920(4) . ?
C1A B2A 1.593(5) . ?
C1A B4A 1.597(5) . ?
C1A B5A 1.604(4) . ?
C1A B3A 1.608(4) . ?
P2A C41A 1.823(3) . ?
P2A C31A 1.830(3) . ?
P2A C2A 1.852(3) . ?
P2A Fe6A 2.2151(8) . ?
B2A B9A 1.785(5) . ?
B2A B5A 1.817(5) . ?
B2A B3A 2.000(5) . ?
B2A Fe6A 2.195(3) . ?
B3A B7A 1.778(4) . ?
B3A B4A 1.854(5) . ?
B3A Fe6A 2.187(3) . ?
B4A B7A 1.792(5) . ?
B4A B8A 1.803(5) . ?
B4A B5A 1.823(5) . ?
B5A B8A 1.788(5) . ?
B5A B9A 1.802(5) . ?
Fe6A C61A 1.760(3) . ?
Fe6A C62A 1.778(3) . ?
Fe6A B10A 2.047(3) . ?
Fe6A B7A 2.189(3) . ?
Fe6A B9A 2.231(3) . ?
B7A B10A 1.734(5) . ?
B7A B8A 1.821(5) . ?
B8A B10A 1.706(5) . ?
B8A B9A 1.837(5) . ?
B9A B10A 1.771(5) . ?
C11A C16A 1.389(4) . ?
C11A C12A 1.395(4) . ?
C12A C13A 1.378(4) . ?
C13A C14A 1.384(5) . ?
C14A C15A 1.379(4) . ?
C15A C16A 1.385(4) . ?
C21A C26A 1.386(4) . ?
C21A C22A 1.397(4) . ?
C22A C23A 1.387(4) . ?
C23A C24A 1.384(4) . ?
C24A C25A 1.377(4) . ?
C25A C26A 1.390(4) . ?
C31A C32A 1.388(4) . ?
C31A C36A 1.393(4) . ?
C32A C33A 1.393(4) . ?
C33A C34A 1.370(5) . ?
C34A C35A 1.378(5) . ?
C35A C36A 1.387(4) . ?
C41A C42A 1.382(4) . ?
C41A C46A 1.394(4) . ?
C42A C43A 1.397(4) . ?
C43A C44A 1.378(4) . ?
C44A C45A 1.374(4) . ?
C45A C46A 1.379(4) . ?
O61A C61A 1.154(3) . ?
O62A C62A 1.150(3) . ?
P1B C21B 1.806(3) . ?
P1B C11B 1.811(3) . ?
P1B C2B 1.817(3) . ?
P1B B7B 1.929(4) . ?
C1B B4B 1.599(5) . ?
C1B B2B 1.603(5) . ?
C1B B5B 1.608(5) . ?
C1B B3B 1.622(5) . ?
P2B C31B 1.819(3) . ?
P2B C41B 1.831(3) . ?
P2B C2B 1.844(3) . ?
P2B Fe6B 2.2112(8) . ?
B2B B9B 1.778(5) . ?
B2B B5B 1.822(5) . ?
B2B B3B 2.001(5) . ?
B2B Fe6B 2.180(4) . ?
B3B B7B 1.765(5) . ?
B3B B4B 1.857(5) . ?
B3B Fe6B 2.177(3) . ?
B4B B7B 1.791(5) . ?
B4B B8B 1.797(5) . ?
B4B B5B 1.810(5) . ?
B5B B8B 1.782(5) . ?
B5B B9B 1.796(5) . ?
Fe6B C61B 1.764(3) . ?
Fe6B C62B 1.765(3) . ?
Fe6B B10B 2.058(3) . ?
Fe6B B7B 2.173(3) . ?
Fe6B B9B 2.237(4) . ?
B7B B10B 1.740(4) . ?
B7B B8B 1.822(5) . ?
B8B B10B 1.702(5) . ?
B8B B9B 1.859(5) . ?
B9B B10B 1.754(5) . ?
C11B C16B 1.396(4) . ?
C11B C12B 1.398(4) . ?
C12B C13B 1.381(4) . ?
C13B C14B 1.380(4) . ?
C14B C15B 1.379(4) . ?
C15B C16B 1.384(4) . ?
C21B C26B 1.391(4) . ?
C21B C22B 1.396(4) . ?
C22B C23B 1.388(4) . ?
C23B C24B 1.387(4) . ?
C24B C25B 1.385(4) . ?
C25B C26B 1.379(4) . ?
C31B C32B 1.385(4) . ?
C31B C36B 1.397(4) . ?
C32B C33B 1.392(4) . ?
C33B C34B 1.378(5) . ?
C34B C35B 1.378(5) . ?
C35B C36B 1.382(4) . ?
C41B C42B 1.385(4) . ?
C41B C46B 1.396(4) . ?
C42B C43B 1.395(4) . ?
C43B C44B 1.379(4) . ?
C44B C45B 1.387(4) . ?
C45B C46B 1.378(4) . ?
O61B C61B 1.154(3) . ?
O62B C62B 1.149(4) . ?
