#------------------------------------------------------------------------------
#$Date: 2018-08-26 18:59:31 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300792.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_4300792
loop_
_publ_author_name
'Du, Shaowu'
'Jeffery, John C.'
'Kautz, Jason A.'
'Lu, Xiu Lian'
'McGrath, Thomas D.'
'Miller, Thomas A.'
'Riis-Johannessen, T.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Reactions of the Dianion [1,1,1-(CO)3-2-Ph-closo-1,2-MnCB9H9]2- with
 Transition-Metal Cations: Facile Insertion and Then Extrusion of Cluster
 Vertexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2815
_journal_page_last               2825
_journal_paper_doi               10.1021/ic048345w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H40 B9 Cl4 Mn O3 P2 Pd'
_chemical_formula_weight         1007.09
_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                92.365(2)
_cell_angle_beta                 95.300(2)
_cell_angle_gamma                114.092(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9749(3)
_cell_length_b                   11.5671(3)
_cell_length_c                   20.1699(5)
_cell_measurement_reflns_used    12104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      140.147
_cell_measurement_theta_min      8.405
_cell_volume                     2318.69(11)
_computing_cell_refinement       'SAINT (Bruker, 2001b)'
_computing_data_collection       'SMART (Bruker, 2001a)'
_computing_data_reduction        'SHELXTL (Bruker, 2001c)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω '
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18178
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    8.388
_exptl_absorpt_correction_T_max  0.178223
_exptl_absorpt_correction_T_min  0.062320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0509
_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)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                6654
_reflns_number_total             7871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048345wsi20041122_010925_2.cif
_cod_data_source_block           5b
_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        2318.68(10)
_cod_database_code               4300792
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
Mn1 Mn 0.17628(6) -0.13142(6) 0.71102(3) 0.02460(16) Uani 1 1 d . . .
C2 C 0.0584(4) -0.3215(4) 0.7213(2) 0.0287(9) Uani 1 1 d . . .
C21 C -0.0416(5) -0.4101(4) 0.6665(2) 0.0348(10) Uani 1 1 d . . .
C22 C -0.1782(5) -0.4358(4) 0.6635(2) 0.0401(11) Uani 1 1 d . . .
H22 H -0.2068 -0.3950 0.6953 0.048 Uiso 1 1 calc R . .
C23 C -0.2713(6) -0.5208(5) 0.6142(3) 0.0527(14) Uani 1 1 d . . .
H23 H -0.3618 -0.5370 0.6134 0.063 Uiso 1 1 calc R . .
C24 C -0.2312(7) -0.5819(5) 0.5662(3) 0.0576(16) Uani 1 1 d . . .
H24 H -0.2940 -0.6384 0.5328 0.069 Uiso 1 1 calc R . .
C25 C -0.0965(7) -0.5579(5) 0.5681(3) 0.0521(15) Uani 1 1 d . . .
H25 H -0.0688 -0.5992 0.5362 0.062 Uiso 1 1 calc R . .
C26 C -0.0026(6) -0.4728(4) 0.6175(2) 0.0406(11) Uani 1 1 d . . .
H26 H 0.0876 -0.4572 0.6180 0.049 Uiso 1 1 calc R . .
B4 B 0.2079(5) -0.3103(5) 0.7383(3) 0.0323(10) Uani 1 1 d . . .
H4 H 0.2444 -0.3605 0.7031 0.039 Uiso 1 1 calc R . .
B7 B 0.3391(5) -0.1670(5) 0.7840(3) 0.0332(11) Uani 1 1 d . . .
H7 H 0.4421 -0.1460 0.7731 0.040 Uiso 1 1 calc R . .
B3 B 0.3072(5) -0.0352(4) 0.8043(2) 0.0291(10) Uani 1 1 d . . .
H3 H 0.4042 0.0484 0.8133 0.035 Uiso 1 1 calc R . .
B6 B 0.1494(5) -0.1026(5) 0.8298(2) 0.0297(10) Uani 1 1 d . . .
H6 H 0.109(5) -0.051(4) 0.856(2) 0.029(12) Uiso 1 1 d . . .
B5 B 0.0203(5) -0.2528(4) 0.7816(2) 0.0287(10) Uani 1 1 d . . .
H5 H -0.0830 -0.2597 0.7784 0.034 Uiso 1 1 calc R . .
B8 B 0.0769(5) -0.3797(5) 0.7940(2) 0.0306(10) Uani 1 1 d . . .
H8 H 0.0199 -0.4794 0.8035 0.037 Uiso 1 1 calc R . .
B10 B 0.2465(5) -0.2976(5) 0.8286(3) 0.0352(11) Uani 1 1 d . . .
H10 H 0.2959 -0.3529 0.8533 0.042 Uiso 1 1 calc R . .
B9 B 0.2841(5) -0.1450(5) 0.8643(3) 0.0349(11) Uani 1 1 d . . .
H9 H 0.3440 -0.1134 0.9137 0.042 Uiso 1 1 calc R . .
B11 B 0.1163(6) -0.2576(5) 0.8582(3) 0.0330(11) Uani 1 1 d . . .
H11 H 0.0690 -0.2839 0.9043 0.040 Uiso 1 1 calc R . .
C11 C 0.0240(5) -0.1160(4) 0.6749(2) 0.0311(9) Uani 1 1 d . . .
O11 O -0.0739(3) -0.1151(3) 0.65171(16) 0.0368(7) Uani 1 1 d . . .
C12 C 0.2036(5) -0.1837(4) 0.6289(2) 0.0343(10) Uani 1 1 d . . .
O12 O 0.2232(4) -0.2118(3) 0.57784(16) 0.0455(8) Uani 1 1 d . . .
C13 C 0.3056(5) 0.0188(4) 0.6891(2) 0.0307(9) Uani 1 1 d . . .
O13 O 0.3885(3) 0.1003(3) 0.66771(15) 0.0346(7) Uani 1 1 d . . .
Pd1 Pd 0.19403(3) 0.08281(3) 0.773973(14) 0.02436(11) Uani 1 1 d . . .
P1 P 0.26251(11) 0.24380(10) 0.85637(5) 0.0288(2) Uani 1 1 d . . .
C71 C 0.1753(5) 0.3461(4) 0.8361(2) 0.0354(10) Uani 1 1 d . . .
H71A H 0.0825 0.3058 0.8450 0.043 Uiso 1 1 calc R . .
H71B H 0.2189 0.4271 0.8627 0.043 Uiso 1 1 calc R . .
C41 C 0.4395(5) 0.3525(4) 0.8592(2) 0.0342(10) Uani 1 1 d . . .
C42 C 0.4913(6) 0.4536(5) 0.9073(3) 0.0512(14) Uani 1 1 d . . .
H42 H 0.4373 0.4635 0.9380 0.061 Uiso 1 1 calc R . .
C43 C 0.6247(6) 0.5412(6) 0.9100(3) 0.0599(16) Uani 1 1 d . . .
H43 H 0.6601 0.6094 0.9425 0.072 Uiso 1 1 calc R . .
C44 C 0.7041(5) 0.5260(5) 0.8639(3) 0.0480(13) Uani 1 1 d . . .
H44 H 0.7934 0.5837 0.8659 0.058 Uiso 1 1 calc R . .
C45 C 0.6523(5) 0.4270(5) 0.8155(2) 0.0397(11) Uani 1 1 d . . .
H45 H 0.7057 0.4178 0.7843 0.048 Uiso 1 1 calc R . .
C46 C 0.5193(5) 0.3399(4) 0.8132(2) 0.0340(10) Uani 1 1 d . . .
H46 H 0.4839 0.2725 0.7802 0.041 Uiso 1 1 calc R . .
C31 C 0.2372(5) 0.1996(4) 0.9406(2) 0.0376(10) Uani 1 1 d . . .
C32 C 0.1235(5) 0.1919(5) 0.9676(2) 0.0438(12) Uani 1 1 d . . .
H32 H 0.0609 0.2142 0.9436 0.053 Uiso 1 1 calc R . .
C33 C 0.1032(6) 0.1505(5) 1.0315(3) 0.0537(15) Uani 1 1 d . . .
H33 H 0.0265 0.1449 1.0499 0.064 Uiso 1 1 calc R . .
C34 C 0.1943(8) 0.1181(7) 1.0669(3) 0.0705(19) Uani 1 1 d . . .
H34 H 0.1806 0.0918 1.1096 0.085 Uiso 1 1 calc R . .
C35 C 0.3059(9) 0.1244(8) 1.0398(3) 0.077(2) Uani 1 1 d . . .
H35 H 0.3681 0.1021 1.0642 0.092 Uiso 1 1 calc R . .
C36 C 0.3276(7) 0.1640(6) 0.9759(3) 0.0576(15) Uani 1 1 d . . .
H36 H 0.4029 0.1663 0.9573 0.069 Uiso 1 1 calc R . .
P2 P 0.11077(11) 0.20572(9) 0.71756(5) 0.0268(2) Uani 1 1 d . . .
C72 C 0.1823(5) 0.3654(4) 0.7619(2) 0.0332(9) Uani 1 1 d . . .
H72A H 0.2748 0.4119 0.7535 0.040 Uiso 1 1 calc R . .
H72B H 0.1309 0.4128 0.7471 0.040 Uiso 1 1 calc R . .
C61 C -0.0679(4) 0.1533(4) 0.7243(2) 0.0311(9) Uani 1 1 d . . .
C62 C -0.1372(5) 0.2201(4) 0.6955(3) 0.0396(10) Uani 1 1 d . . .
H62 H -0.0943 0.2872 0.6701 0.047 Uiso 1 1 calc R . .
C63 C -0.2701(5) 0.1857(5) 0.7051(3) 0.0455(12) Uani 1 1 d . . .
H63 H -0.3169 0.2296 0.6859 0.055 Uiso 1 1 calc R . .
C64 C -0.3330(5) 0.0881(5) 0.7425(3) 0.0479(13) Uani 1 1 d . . .
H64 H -0.4221 0.0667 0.7492 0.058 Uiso 1 1 calc R . .
C65 C -0.2654(5) 0.0204(5) 0.7706(3) 0.0471(12) Uani 1 1 d . . .
H65 H -0.3094 -0.0471 0.7956 0.057 Uiso 1 1 calc R . .
C66 C -0.1320(5) 0.0536(5) 0.7614(2) 0.0385(10) Uani 1 1 d . . .
H66 H -0.0860 0.0087 0.7803 0.046 Uiso 1 1 calc R . .
C51 C 0.1356(5) 0.2276(4) 0.6307(2) 0.0338(10) Uani 1 1 d . . .
C52 C 0.2611(6) 0.3071(6) 0.6155(3) 0.0556(15) Uani 1 1 d . . .
H52 H 0.3298 0.3511 0.6496 0.067 Uiso 1 1 calc R . .
C53 C 0.2852(8) 0.3217(7) 0.5491(3) 0.081(3) Uani 1 1 d . . .
H53 H 0.3700 0.3753 0.5390 0.097 Uiso 1 1 calc R . .
C54 C 0.1842(8) 0.2571(6) 0.4985(3) 0.071(2) Uani 1 1 d . . .
H54 H 0.1999 0.2679 0.4542 0.086 Uiso 1 1 calc R . .
C55 C 0.0587(7) 0.1756(5) 0.5135(3) 0.0548(14) Uani 1 1 d . . .
H55 H -0.0098 0.1313 0.4793 0.066 Uiso 1 1 calc R . .
C56 C 0.0352(5) 0.1602(5) 0.5794(2) 0.0395(11) Uani 1 1 d . . .
H56 H -0.0487 0.1041 0.5893 0.047 Uiso 1 1 calc R . .
C60 C 0.4461(7) 0.2586(6) 0.3320(3) 0.0634(16) Uani 1 1 d . . .
H60A H 0.3558 0.2022 0.3396 0.076 Uiso 1 1 calc R . .
H60B H 0.4925 0.2066 0.3200 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.43740(18) 0.34899(17) 0.26588(9) 0.0702(4) Uani 1 1 d . . .
Cl2 Cl 0.5298(2) 0.35371(19) 0.40532(10) 0.0837(5) Uani 1 1 d . . .
C100 C 0.2433(13) 0.7006(14) 0.0334(5) 0.143(5) Uani 1 1 d . . .
Cl3A Cl 0.1206(5) 0.6723(6) 0.0887(3) 0.1217(18) Uani 0.60 1 d P . .
Cl3B Cl 0.0762(9) 0.5689(8) 0.0349(6) 0.174(5) Uani 0.40 1 d P . .
Cl4A Cl 0.3775(5) 0.8636(4) 0.07554(17) 0.0938(11) Uani 0.60 1 d P . .
Cl4B Cl 0.2415(10) 0.7961(8) 0.0976(6) 0.151(4) Uani 0.40 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C12 Mn1 C11 91.3(2) . . ?
C12 Mn1 C13 80.06(19) . . ?
C11 Mn1 C13 99.74(19) . . ?
C12 Mn1 C2 87.02(18) . . ?
C11 Mn1 C2 88.66(18) . . ?
C13 Mn1 C2 164.69(18) . . ?
C12 Mn1 B3 134.8(2) . . ?
C11 Mn1 B3 128.26(18) . . ?
C13 Mn1 B3 73.21(18) . . ?
C2 Mn1 B3 111.50(18) . . ?
C12 Mn1 B4 80.56(19) . . ?
C11 Mn1 B4 130.18(19) . . ?
C13 Mn1 B4 126.39(19) . . ?
C2 Mn1 B4 42.20(18) . . ?
B3 Mn1 B4 86.77(18) . . ?
C12 Mn1 B5 127.47(18) . . ?
C11 Mn1 B5 79.53(19) . . ?
C13 Mn1 B5 152.37(17) . . ?
C2 Mn1 B5 41.68(16) . . ?
B3 Mn1 B5 85.51(18) . . ?
B4 Mn1 B5 68.05(17) . . ?
C12 Mn1 B7 102.2(2) . . ?
C11 Mn1 B7 163.97(19) . . ?
C13 Mn1 B7 91.21(18) . . ?
C2 Mn1 B7 83.47(17) . . ?
B3 Mn1 B7 44.30(17) . . ?
B4 Mn1 B7 45.83(18) . . ?
B5 Mn1 B7 85.34(18) . . ?
C12 Mn1 B6 166.89(18) . . ?
C11 Mn1 B6 97.64(18) . . ?
C13 Mn1 B6 107.63(18) . . ?
C2 Mn1 B6 83.66(17) . . ?
B3 Mn1 B6 42.83(18) . . ?
B4 Mn1 B6 86.34(17) . . ?
B5 Mn1 B6 46.00(16) . . ?
B7 Mn1 B6 67.68(18) . . ?
C12 Mn1 Pd1 137.61(14) . . ?
C11 Mn1 Pd1 76.52(13) . . ?
C13 Mn1 Pd1 62.81(13) . . ?
C2 Mn1 Pd1 132.12(12) . . ?
B3 Mn1 Pd1 54.25(12) . . ?
B4 Mn1 Pd1 137.59(13) . . ?
B5 Mn1 Pd1 90.56(11) . . ?
B7 Mn1 Pd1 98.53(13) . . ?
B6 Mn1 Pd1 54.54(12) . . ?
C21 C2 B4 124.2(4) . . ?
C21 C2 B5 124.3(4) . . ?
B4 C2 B5 109.8(4) . . ?
C21 C2 B8 118.0(3) . . ?
B4 C2 B8 68.9(3) . . ?
B5 C2 B8 68.0(3) . . ?
C21 C2 Mn1 123.4(3) . . ?
B4 C2 Mn1 76.8(2) . . ?
B5 C2 Mn1 78.7(2) . . ?
B8 C2 Mn1 118.6(3) . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 C2 121.0(4) . . ?
C26 C21 C2 121.4(5) . . ?
C23 C22 C21 121.1(5) . . ?
C24 C23 C22 120.6(6) . . ?
C23 C24 C25 119.3(5) . . ?
C24 C25 C26 120.4(5) . . ?
C25 C26 C21 121.0(6) . . ?
C2 B4 B10 108.4(4) . . ?
C2 B4 B7 120.8(4) . . ?
B10 B4 B7 58.2(3) . . ?
C2 B4 B8 57.4(3) . . ?
B10 B4 B8 57.6(3) . . ?
B7 B4 B8 107.1(3) . . ?
C2 B4 Mn1 61.0(2) . . ?
B10 B4 Mn1 107.3(3) . . ?
B7 B4 Mn1 69.2(2) . . ?
B8 B4 Mn1 101.2(3) . . ?
B3 B7 B10 111.4(4) . . ?
B3 B7 B9 58.8(3) . . ?
B10 B7 B9 58.0(3) . . ?
B3 B7 B4 120.8(4) . . ?
B10 B7 B4 60.6(3) . . ?
B9 B7 B4 107.8(4) . . ?
B3 B7 Mn1 62.3(2) . . ?
B10 B7 Mn1 105.9(3) . . ?
B9 B7 Mn1 99.8(3) . . ?
B4 B7 Mn1 65.0(2) . . ?
B6 B3 B7 102.7(3) . . ?
B6 B3 B9 63.5(3) . . ?
B7 B3 B9 63.0(3) . . ?
B6 B3 Mn1 76.7(2) . . ?
B7 B3 Mn1 73.4(2) . . ?
B9 B3 Mn1 109.5(3) . . ?
B6 B3 Pd1 71.2(2) . . ?
B7 B3 Pd1 146.6(3) . . ?
B9 B3 Pd1 131.9(3) . . ?
Mn1 B3 Pd1 73.28(14) . . ?
B3 B6 B11 110.8(4) . . ?
B3 B6 B9 59.0(3) . . ?
B11 B6 B9 57.8(3) . . ?
B3 B6 B5 118.4(3) . . ?
B11 B6 B5 58.4(3) . . ?
B9 B6 B5 105.1(3) . . ?
B3 B6 Pd1 65.0(2) . . ?
B11 B6 Pd1 169.8(3) . . ?
B9 B6 Pd1 121.8(3) . . ?
B5 B6 Pd1 114.4(3) . . ?
B3 B6 Mn1 60.5(2) . . ?
B11 B6 Mn1 102.8(3) . . ?
B9 B6 Mn1 96.9(3) . . ?
B5 B6 Mn1 64.1(2) . . ?
Pd1 B6 Mn1 67.00(13) . . ?
C2 B5 B11 108.9(4) . . ?
C2 B5 B8 57.7(3) . . ?
B11 B5 B8 58.0(3) . . ?
C2 B5 B6 121.2(4) . . ?
B11 B5 B6 58.5(3) . . ?
B8 B5 B6 108.0(3) . . ?
C2 B5 Mn1 59.6(2) . . ?
B11 B5 Mn1 106.9(3) . . ?
B8 B5 Mn1 99.9(3) . . ?
B6 B5 Mn1 69.9(2) . . ?
C2 B8 B11 108.0(3) . . ?
C2 B8 B10 107.7(4) . . ?
B11 B8 B10 61.8(3) . . ?
C2 B8 B5 54.3(2) . . ?
B11 B8 B5 60.3(3) . . ?
B10 B8 B5 103.6(3) . . ?
C2 B8 B4 53.7(3) . . ?
B11 B8 B4 103.8(3) . . ?
B10 B8 B4 60.5(3) . . ?
B5 B8 B4 90.8(3) . . ?
B9 B10 B8 113.2(4) . . ?
B9 B10 B7 62.4(3) . . ?
B8 B10 B7 113.2(4) . . ?
B9 B10 B11 59.2(3) . . ?
B8 B10 B11 59.0(3) . . ?
B7 B10 B11 104.3(3) . . ?
B9 B10 B4 111.8(4) . . ?
B8 B10 B4 62.0(3) . . ?
B7 B10 B4 61.2(3) . . ?
B11 B10 B4 102.9(3) . . ?
B10 B9 B3 112.3(4) . . ?
B10 B9 B11 62.3(3) . . ?
B3 B9 B11 111.8(4) . . ?
B10 B9 B7 59.6(3) . . ?
B3 B9 B7 58.2(3) . . ?
B11 B9 B7 104.6(4) . . ?
B10 B9 B6 106.4(3) . . ?
B3 B9 B6 57.5(3) . . ?
B11 B9 B6 60.5(3) . . ?
B7 B9 B6 95.5(3) . . ?
B9 B11 B8 112.8(4) . . ?
B9 B11 B5 111.9(4) . . ?
B8 B11 B5 61.7(3) . . ?
B9 B11 B6 61.6(3) . . ?
B8 B11 B6 114.8(3) . . ?
B5 B11 B6 63.1(3) . . ?
B9 B11 B10 58.5(3) . . ?
B8 B11 B10 59.2(3) . . ?
B5 B11 B10 102.7(3) . . ?
B6 B11 B10 104.4(4) . . ?
O11 C11 Mn1 175.4(4) . . ?
O12 C12 Mn1 177.6(4) . . ?
O13 C13 Mn1 169.3(4) . . ?
O13 C13 Pd1 115.5(3) . . ?
Mn1 C13 Pd1 75.19(15) . . ?
B3 Pd1 P2 163.78(14) . . ?
B3 Pd1 P1 104.75(12) . . ?
P2 Pd1 P1 84.02(4) . . ?
B3 Pd1 B6 43.78(18) . . ?
P2 Pd1 B6 147.73(13) . . ?
P1 Pd1 B6 105.20(12) . . ?
B3 Pd1 C13 62.04(16) . . ?
P2 Pd1 C13 102.03(10) . . ?
P1 Pd1 C13 134.38(11) . . ?
B6 Pd1 C13 93.35(16) . . ?
B3 Pd1 Mn1 52.47(12) . . ?
P2 Pd1 Mn1 118.46(3) . . ?
P1 Pd1 Mn1 157.15(3) . . ?
B6 Pd1 Mn1 58.46(12) . . ?
C13 Pd1 Mn1 42.00(11) . . ?
C31 P1 C41 106.3(2) . . ?
C31 P1 C71 108.5(2) . . ?
C41 P1 C71 102.8(2) . . ?
C31 P1 Pd1 116.90(15) . . ?
C41 P1 Pd1 113.29(15) . . ?
C71 P1 Pd1 108.06(15) . . ?
C72 C71 P1 106.6(3) . . ?
C42 C41 C46 119.6(4) . . ?
C42 C41 P1 118.0(4) . . ?
C46 C41 P1 122.3(3) . . ?
C41 C42 C43 120.0(5) . . ?
C44 C43 C42 119.6(5) . . ?
C45 C44 C43 120.5(5) . . ?
C44 C45 C46 119.7(5) . . ?
C41 C46 C45 120.7(4) . . ?
C36 C31 C32 119.9(5) . . ?
C36 C31 P1 119.2(4) . . ?
C32 C31 P1 120.7(4) . . ?
C31 C32 C33 119.4(6) . . ?
C34 C33 C32 120.6(6) . . ?
C33 C34 C35 120.0(6) . . ?
C34 C35 C36 120.5(7) . . ?
C31 C36 C35 119.7(6) . . ?
C51 P2 C61 108.0(2) . . ?
C51 P2 C72 106.4(2) . . ?
C61 P2 C72 102.1(2) . . ?
C51 P2 Pd1 119.71(15) . . ?
C61 P2 Pd1 110.63(15) . . ?
C72 P2 Pd1 108.42(15) . . ?
C71 C72 P2 106.3(3) . . ?
C66 C61 C62 120.1(4) . . ?
C66 C61 P2 120.0(3) . . ?
C62 C61 P2 119.7(3) . . ?
C63 C62 C61 119.4(4) . . ?
C64 C63 C62 120.5(5) . . ?
C63 C64 C65 120.5(5) . . ?
C64 C65 C66 119.7(5) . . ?
C61 C66 C65 119.8(4) . . ?
C52 C51 C56 119.3(5) . . ?
C52 C51 P2 118.8(4) . . ?
C56 C51 P2 121.8(4) . . ?
C51 C52 C53 120.3(5) . . ?
C54 C53 C52 120.1(6) . . ?
C53 C54 C55 119.9(5) . . ?
C56 C55 C54 120.0(5) . . ?
C55 C56 C51 120.4(5) . . ?
Cl2 C60 Cl1 111.9(4) . . ?
Cl4B C100 Cl3A 51.3(6) . . ?
Cl4B C100 Cl3B 99.2(9) . . ?
Cl3A C100 Cl3B 48.0(6) . . ?
Cl4B C100 Cl4A 47.9(5) . . ?
Cl3A C100 Cl4A 99.0(8) . . ?
Cl3B C100 Cl4A 147.0(10) . . ?
Cl3B Cl3A Cl4B 129.9(7) . . ?
Cl3B Cl3A C100 69.0(6) . . ?
Cl4B Cl3A C100 61.2(6) . . ?
Cl3A Cl3B C100 63.0(6) . . ?
Cl3A Cl3B Cl3B 151.3(11) . 2_565 ?
C100 Cl3B Cl3B 137.5(11) . 2_565 ?
Cl4B Cl4A C100 56.2(6) . . ?
Cl3A Cl4B Cl4A 142.6(8) . . ?
Cl3A Cl4B C100 67.4(6) . . ?
Cl4A Cl4B C100 75.8(7) . . ?
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
Mn1 C12 1.832(5) . ?
Mn1 C11 1.840(5) . ?
Mn1 C13 1.843(5) . ?
Mn1 C2 2.078(4) . ?
Mn1 B3 2.205(5) . ?
Mn1 B4 2.312(5) . ?
Mn1 B5 2.362(5) . ?
Mn1 B7 2.386(5) . ?
Mn1 B6 2.466(5) . ?
Mn1 Pd1 2.6629(7) . ?
C2 C21 1.497(6) . ?
C2 B4 1.595(7) . ?
C2 B5 1.602(6) . ?
C2 B8 1.667(6) . ?
C21 C22 1.399(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.381(9) . ?
C24 C25 1.385(10) . ?
C25 C26 1.386(8) . ?
B4 B10 1.819(7) . ?
B4 B7 1.830(7) . ?
B4 B8 1.846(7) . ?
B7 B3 1.739(7) . ?
B7 B10 1.776(7) . ?
B7 B9 1.824(8) . ?
B3 B6 1.722(7) . ?
B3 B9 1.751(7) . ?
B3 Pd1 2.257(5) . ?
B6 B11 1.807(7) . ?
B6 B9 1.827(7) . ?
B6 B5 1.889(7) . ?
B6 Pd1 2.356(5) . ?
B5 B11 1.804(7) . ?
B5 B8 1.829(7) . ?
B8 B11 1.762(7) . ?
B8 B10 1.766(7) . ?
B10 B9 1.746(7) . ?
B10 B11 1.813(7) . ?
B9 B11 1.757(7) . ?
C11 O11 1.135(6) . ?
C12 O12 1.133(6) . ?
C13 O13 1.143(5) . ?
C13 Pd1 2.450(4) . ?
Pd1 P2 2.2700(10) . ?
Pd1 P1 2.2729(10) . ?
P1 C31 1.808(5) . ?
P1 C41 1.826(5) . ?
P1 C71 1.837(5) . ?
C71 C72 1.527(6) . ?
C41 C42 1.376(7) . ?
C41 C46 1.376(7) . ?
C42 C43 1.393(8) . ?
C43 C44 1.384(8) . ?
C44 C45 1.363(8) . ?
C45 C46 1.389(7) . ?
C31 C36 1.374(8) . ?
C31 C32 1.380(8) . ?
C32 C33 1.398(7) . ?
C33 C34 1.358(10) . ?
C34 C35 1.364(11) . ?
C35 C36 1.395(8) . ?
P2 C51 1.810(5) . ?
P2 C61 1.821(5) . ?
P2 C72 1.838(4) . ?
C61 C66 1.376(7) . ?
C61 C62 1.396(7) . ?
C62 C63 1.382(7) . ?
C63 C64 1.359(8) . ?
C64 C65 1.386(8) . ?
C65 C66 1.387(7) . ?
C51 C52 1.381(7) . ?
C51 C56 1.384(7) . ?
C52 C53 1.392(8) . ?
C53 C54 1.371(9) . ?
C54 C55 1.385(9) . ?
C55 C56 1.382(7) . ?
C60 Cl2 1.742(7) . ?
C60 Cl1 1.747(7) . ?
C100 Cl4B 1.675(17) . ?
C100 Cl3A 1.764(15) . ?
C100 Cl3B 1.849(14) . ?
C100 Cl4A 1.953(14) . ?
Cl3A Cl3B 1.472(13) . ?
Cl3A Cl4B 1.492(11) . ?
Cl3B Cl3B 2.126(19) 2_565 ?
Cl4A Cl4B 1.495(12) . ?
