data_global

# start Validation Reply Form
_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: ...
;
# end Validation Reply Form
 

#  1. SUBMISSION DETAILS

_publ_contact_author
;
      Jens Langer
      Institut für anorganische und analytische Chemie
      Friedrich-Schiller-Universität Jena
      Humboldt-Str. 8
      07743 Jena
      Germany
;
_publ_contact_author_phone        '03641 948 110'
_publ_contact_author_fax          '03641 948 102'
_publ_contact_author_email         Jens.langer@uni-jena.de
_publ_requested_journal           'Dalton Trans.c'

#  3. TITLE AND AUTHOR LIST

_publ_section_title
;
Synthesis, Characterization and Reactivity of Potassium and Barium Complexes
containing Phosphane-Borane stabilized Methanides
;

loop_
_publ_author_name
_publ_author_address
      'Jens Langer'
;     Institut für anorganische und analytische Chemie
      Friedrich-Schiller-Universität Jena
      Humboldt-Str. 8
      D-07743 Jena
      Germany
;
      'Helmar Görls'
;     Institut für anorganische und analytische Chemie
      Friedrich-Schiller-Universität Jena
      Humboldt-Str. 8
      D-07743 Jena
      Germany
;
#
 
  
data_FO4951 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C68 H100 B4 K2 N6 P4, 2(C7 H8)' 
_chemical_formula_sum             'C82 H116 B4 K2 N6 P4'
_chemical_formula_weight          1431.13
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P -1'
_symmetry_space_group_name_Hall   '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.7824(3) 
_cell_length_b                    14.3194(3) 
_cell_length_c                    14.3310(3) 
_cell_angle_alpha                 60.252(1) 
_cell_angle_beta                  83.734(1) 
_cell_angle_gamma                 68.442(1) 
_cell_volume                      2109.38(8) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     14339 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.56
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.06 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.127 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              768 
_exptl_absorpt_coefficient_mu     0.232 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
? 
 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   KappaCCD 
_diffrn_measurement_method        'phi- + omega-scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             14339 
_diffrn_reflns_av_R_equivalents   0.0267 
_diffrn_reflns_av_sigmaI/netI     0.0394 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.91 
_diffrn_reflns_theta_max          27.56 
_reflns_number_total              9475 
_reflns_number_gt                 8114 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        COLLECT 
_computing_cell_refinement        DENZO
_computing_data_reduction         DENZO
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     SHELXTL/PC
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0213P)²+3.8416P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9475 
_refine_ls_number_parameters      587 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0717 
_refine_ls_R_factor_gt            0.0589 
_refine_ls_wR_factor_ref          0.1316 
_refine_ls_wR_factor_gt           0.1219 
_refine_ls_goodness_of_fit_ref    1.072 
_refine_ls_restrained_S_all       1.072 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 
K1 K 0.39873(4) 0.38151(4) 0.03185(4) 0.02180(12) Uani 1 1 d . . . 
B1 B 0.4502(2) 0.4443(3) 0.1911(2) 0.0265(6) Uani 1 1 d . . . 
H1B1 H 0.496(3) 0.355(3) 0.207(3) 0.051(10) Uiso 1 1 d . . . 
H2B1 H 0.482(3) 0.503(3) 0.120(3) 0.039(8) Uiso 1 1 d . . . 
H3B1 H 0.355(3) 0.469(3) 0.179(2) 0.041(9) Uiso 1 1 d . . . 
B2 B 0.7630(2) 0.4069(2) 0.1777(2) 0.0250(5) Uani 1 1 d . . . 
H1B2 H 0.851(3) 0.360(3) 0.173(3) 0.042(9) Uiso 1 1 d . . . 
H2B2 H 0.703(2) 0.394(2) 0.139(2) 0.024(7) Uiso 1 1 d . . . 
H3B2 H 0.749(2) 0.501(2) 0.146(2) 0.027(7) Uiso 1 1 d . . . 
P1 P 0.47621(5) 0.45433(5) 0.31526(5) 0.01859(13) Uani 1 1 d . . . 
P2 P 0.73836(5) 0.34417(5) 0.32923(4) 0.01774(12) Uani 1 1 d . . . 
N1 N 0.22136(19) 0.3072(2) 0.14567(19) 0.0324(5) Uani 1 1 d . . . 
N2 N 0.36540(19) 0.1994(2) 0.0171(2) 0.0349(5) Uani 1 1 d . . . 
N3 N 0.58913(19) 0.16826(19) 0.11180(19) 0.0318(5) Uani 1 1 d . . . 
C1 C 0.61168(19) 0.4036(2) 0.37052(19) 0.0219(5) Uani 1 1 d . . . 
H1 H 0.617(3) 0.389(3) 0.442(3) 0.043(9) Uiso 1 1 d . . . 
C2 C 0.4029(2) 0.6037(2) 0.28567(18) 0.0223(5) Uani 1 1 d . . . 
C3 C 0.2922(2) 0.6656(2) 0.2362(2) 0.0303(5) Uani 1 1 d . . . 
H3 H 0.252(3) 0.626(3) 0.220(2) 0.035(8) Uiso 1 1 d . . . 
C4 C 0.2382(2) 0.7795(2) 0.2117(2) 0.0380(7) Uani 1 1 d . . . 
H4 H 0.165(3) 0.822(3) 0.177(3) 0.042(9) Uiso 1 1 d . . . 
C5 C 0.2922(3) 0.8327(2) 0.2372(3) 0.0422(7) Uani 1 1 d . . . 
H5 H 0.255(3) 0.909(3) 0.223(3) 0.044(9) Uiso 1 1 d . . . 
C6 C 0.4003(3) 0.7727(3) 0.2872(3) 0.0424(7) Uani 1 1 d . . . 
H6 H 0.438(3) 0.806(3) 0.306(3) 0.056(10) Uiso 1 1 d . . . 
C7 C 0.4561(2) 0.6584(2) 0.3104(2) 0.0314(6) Uani 1 1 d . . . 
H7 H 0.528(3) 0.615(3) 0.345(2) 0.034(8) Uiso 1 1 d . . . 
C8 C 0.39800(19) 0.3784(2) 0.42352(18) 0.0214(4) Uani 1 1 d . . . 
C9 C 0.4079(2) 0.2683(2) 0.4472(2) 0.0286(5) Uani 1 1 d . . . 
H9 H 0.448(2) 0.238(3) 0.403(2) 0.031(8) Uiso 1 1 d . . . 
C10 C 0.3590(2) 0.2034(2) 0.5347(2) 0.0345(6) Uani 1 1 d . . . 
H10 H 0.368(3) 0.128(3) 0.549(3) 0.042(9) Uiso 1 1 d . . . 
C11 C 0.3002(2) 0.2469(3) 0.6002(2) 0.0356(6) Uani 1 1 d . . . 
H11 H 0.265(3) 0.199(3) 0.660(3) 0.065(11) Uiso 1 1 d . . . 
C12 C 0.2889(2) 0.3561(2) 0.5771(2) 0.0330(6) Uani 1 1 d . . . 
H12 H 0.248(2) 0.388(2) 0.620(2) 0.027(7) Uiso 1 1 d . . . 
C13 C 0.3367(2) 0.4222(2) 0.4888(2) 0.0263(5) Uani 1 1 d . . . 
H13 H 0.330(2) 0.495(3) 0.475(2) 0.031(8) Uiso 1 1 d . . . 
C14 C 0.7807(2) 0.18666(19) 0.39103(18) 0.0221(5) Uani 1 1 d . . . 
C15 C 0.8791(3) 0.1222(2) 0.3671(2) 0.0352(6) Uani 1 1 d . . . 
H15 H 0.926(3) 0.158(3) 0.322(3) 0.040(9) Uiso 1 1 d . . . 
C16 C 0.9094(3) 0.0036(3) 0.4121(3) 0.0471(8) Uani 1 1 d . . . 
H16 H 0.977(4) -0.035(4) 0.393(3) 0.074(13) Uiso 1 1 d . . . 
C17 C 0.8418(3) -0.0517(3) 0.4817(2) 0.0460(8) Uani 1 1 d . . . 
H17 H 0.862(3) -0.131(3) 0.507(3) 0.049(10) Uiso 1 1 d . . . 
C18 C 0.7445(3) 0.0115(3) 0.5070(3) 0.0450(8) Uani 1 1 d . . . 
H18 H 0.698(3) -0.028(3) 0.554(3) 0.062(11) Uiso 1 1 d . . . 
C19 C 0.7139(3) 0.1298(2) 0.4623(2) 0.0342(6) Uani 1 1 d . . . 
H19 H 0.650(3) 0.173(3) 0.479(3) 0.043(9) Uiso 1 1 d . . . 
C20 C 0.84354(18) 0.35170(18) 0.39943(17) 0.0186(4) Uani 1 1 d . . . 
C21 C 0.9170(2) 0.4088(2) 0.3432(2) 0.0251(5) Uani 1 1 d . . . 
H21 H 0.913(3) 0.443(3) 0.268(3) 0.036(8) Uiso 1 1 d . . . 
C22 C 0.9958(2) 0.4143(2) 0.3981(2) 0.0298(5) Uani 1 1 d . . . 
H22 H 1.049(3) 0.451(3) 0.360(2) 0.034(8) Uiso 1 1 d . . . 
C23 C 1.0019(2) 0.3634(2) 0.5094(2) 0.0294(5) Uani 1 1 d . . . 
H23 H 1.056(3) 0.367(3) 0.547(2) 0.038(8) Uiso 1 1 d . . . 
C24 C 0.9299(2) 0.3060(2) 0.5662(2) 0.0307(6) Uani 1 1 d . . . 
H24 H 0.935(3) 0.269(3) 0.644(3) 0.045(9) Uiso 1 1 d . . . 
C25 C 0.8516(2) 0.2996(2) 0.51175(19) 0.0249(5) Uani 1 1 d . . . 
H25 H 0.802(2) 0.259(2) 0.552(2) 0.029(7) Uiso 1 1 d . . . 
C26 C 0.2211(3) 0.2911(3) 0.2549(3) 0.0521(8) Uani 1 1 d . . . 
H26A H 0.1543 0.2739 0.2878 0.078 Uiso 1 1 calc R . . 
H26B H 0.2191 0.3618 0.2515 0.078 Uiso 1 1 calc R . . 
H26C H 0.2895 0.2268 0.2986 0.078 Uiso 1 1 calc R . . 
C27 C 0.1205(3) 0.3996(3) 0.0833(3) 0.0606(10) Uani 1 1 d . . . 
H27A H 0.0548 0.3798 0.1158 0.091 Uiso 1 1 calc R . . 
H27B H 0.1211 0.4124 0.0095 0.091 Uiso 1 1 calc R . . 
H27C H 0.1162 0.4700 0.0819 0.091 Uiso 1 1 calc R . . 
C28 C 0.2305(3) 0.1957(3) 0.1580(3) 0.0486(8) Uani 1 1 d . . . 
H28A H 0.1581 0.1840 0.1797 0.058 Uiso 1 1 calc R . . 
H28B H 0.2899 0.1327 0.2167 0.058 Uiso 1 1 calc R . . 
C29 C 0.2579(3) 0.1874(3) 0.0588(3) 0.0443(7) Uani 1 1 d . . . 
H29A H 0.2595 0.1118 0.0731 0.053 Uiso 1 1 calc R . . 
H29B H 0.1961 0.2480 0.0016 0.053 Uiso 1 1 calc R . . 
C30 C 0.3610(3) 0.2329(3) -0.0968(3) 0.0541(9) Uani 1 1 d . . . 
H30A H 0.4312 0.2438 -0.1258 0.081 Uiso 1 1 calc R . . 
H30B H 0.2968 0.3052 -0.1362 0.081 Uiso 1 1 calc R . . 
H30C H 0.3519 0.1722 -0.1049 0.081 Uiso 1 1 calc R . . 
C31 C 0.4598(3) 0.0904(3) 0.0815(3) 0.0495(8) Uani 1 1 d . . . 
H31A H 0.4606 0.0334 0.0612 0.059 Uiso 1 1 calc R . . 
H31B H 0.4457 0.0601 0.1586 0.059 Uiso 1 1 calc R . . 
C32 C 0.5740(3) 0.1000(3) 0.0687(3) 0.0488(8) Uani 1 1 d . . . 
H32A H 0.6323 0.0214 0.1057 0.059 Uiso 1 1 calc R . . 
H32B H 0.5862 0.1354 -0.0089 0.059 Uiso 1 1 calc R . . 
C33 C 0.6123(4) 0.1054(3) 0.2273(3) 0.0584(10) Uani 1 1 d . . . 
H33A H 0.6790 0.0347 0.2484 0.088 Uiso 1 1 calc R . . 
H33B H 0.5473 0.0851 0.2611 0.088 Uiso 1 1 calc R . . 
H33C H 0.6266 0.1534 0.2511 0.088 Uiso 1 1 calc R . . 
C34 C 0.6838(3) 0.2060(3) 0.0626(3) 0.0570(9) Uani 1 1 d . . . 
H34A H 0.7527 0.1382 0.0797 0.086 Uiso 1 1 calc R . . 
H34B H 0.6952 0.2514 0.0912 0.086 Uiso 1 1 calc R . . 
H34C H 0.6666 0.2534 -0.0159 0.086 Uiso 1 1 calc R . . 
C1T C -0.0426(2) 0.2644(2) -0.0279(2) 0.0340(6) Uani 1 1 d . . . 
H1T H -0.094(3) 0.300(3) 0.006(3) 0.039(9) Uiso 1 1 d . . . 
C2T C -0.0233(3) 0.3303(3) -0.1345(2) 0.0409(7) Uani 1 1 d . . . 
H2T H -0.059(3) 0.412(3) -0.171(3) 0.052(10) Uiso 1 1 d . . . 
C3T C 0.0463(3) 0.2779(3) -0.1888(2) 0.0392(7) Uani 1 1 d . . . 
H3T H 0.060(3) 0.326(3) -0.263(3) 0.051(10) Uiso 1 1 d . . . 
C4T C 0.0963(2) 0.1594(3) -0.1372(2) 0.0353(6) Uani 1 1 d . . . 
H4T H 0.142(3) 0.122(3) -0.173(3) 0.046(9) Uiso 1 1 d . . . 
C5T C 0.0777(2) 0.0931(2) -0.0307(2) 0.0317(6) Uani 1 1 d . . . 
H5T H 0.115(3) 0.010(3) 0.003(2) 0.037(8) Uiso 1 1 d . . . 
C6T C 0.0089(2) 0.1451(2) 0.0252(2) 0.0281(5) Uani 1 1 d . . . 
C7T C -0.0065(3) 0.0740(3) 0.1421(2) 0.0348(6) Uani 1 1 d . . . 
H7TC H -0.017(3) 0.005(3) 0.158(3) 0.056(10) Uiso 1 1 d . . . 
H7TB H -0.072(3) 0.120(3) 0.161(3) 0.044(9) Uiso 1 1 d . . . 
H7TA H 0.059(3) 0.053(3) 0.189(3) 0.058(11) Uiso 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
K1 N1 2.859(2) . ? 
K1 N3 2.870(2) . ? 
K1 N2 2.900(2) . ? 
K1 B1 3.040(3) . ? 
K1 B2 3.193(3) 2_665 ? 
K1 K1 4.6816(10) 2_665 ? 
K1 H1B1 2.72(3) . ? 
K1 H3B1 2.87(3) . ? 
B1 P1 1.928(3) . ? 
B1 H1B1 1.11(3) . ? 
B1 H2B1 1.11(3) . ? 
B1 H3B1 1.14(3) . ? 
B2 P2 1.935(3) . ? 
B2 K1 3.193(3) 2_665 ? 
B2 H1B2 1.10(3) . ? 
B2 H2B2 1.11(3) . ? 
B2 H3B2 1.13(3) . ? 
P1 C1 1.720(2) . ? 
P1 C2 1.830(2) . ? 
P1 C8 1.837(2) . ? 
P2 C1 1.725(2) . ? 
P2 C20 1.828(2) . ? 
P2 C14 1.841(2) . ? 
N1 C27 1.427(4) . ? 
N1 C26 1.465(4) . ? 
N1 C28 1.478(4) . ? 
N2 C30 1.456(4) . ? 
N2 C29 1.472(4) . ? 
N2 C31 1.474(4) . ? 
N3 C33 1.439(4) . ? 
N3 C32 1.462(4) . ? 
N3 C34 1.473(4) . ? 
C1 H1 0.94(3) . ? 
C2 C7 1.386(4) . ? 
C2 C3 1.401(3) . ? 
C3 C4 1.385(4) . ? 
C3 H3 1.00(3) . ? 
C4 C5 1.382(5) . ? 
C4 H4 0.94(3) . ? 
C5 C6 1.376(5) . ? 
C5 H5 0.93(3) . ? 
C6 C7 1.398(4) . ? 
C6 H6 0.93(4) . ? 
C7 H7 0.92(3) . ? 
C8 C13 1.394(3) . ? 
C8 C9 1.396(3) . ? 
C9 C10 1.388(4) . ? 
C9 H9 0.94(3) . ? 
C10 C11 1.384(4) . ? 
C10 H10 0.96(3) . ? 
C11 C12 1.381(4) . ? 
C11 H11 0.98(4) . ? 
C12 C13 1.392(4) . ? 
C12 H12 0.95(3) . ? 
C13 H13 0.93(3) . ? 
C14 C15 1.386(4) . ? 
C14 C19 1.389(4) . ? 
C15 C16 1.391(4) . ? 
C15 H15 0.92(3) . ? 
C16 C17 1.377(5) . ? 
C16 H16 0.94(4) . ? 
C17 C18 1.378(5) . ? 
C17 H17 0.94(3) . ? 
C18 C19 1.387(4) . ? 
C18 H18 0.96(4) . ? 
C19 H19 0.92(3) . ? 
C20 C21 1.395(3) . ? 
C20 C25 1.395(3) . ? 
C21 C22 1.390(4) . ? 
C21 H21 0.94(3) . ? 
C22 C23 1.383(4) . ? 
C22 H22 0.97(3) . ? 
C23 C24 1.383(4) . ? 
C23 H23 0.96(3) . ? 
C24 C25 1.389(3) . ? 
C24 H24 0.96(3) . ? 
C25 H25 0.96(3) . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 C29 1.478(5) . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C29 H29A 0.9900 . ? 
C29 H29B 0.9900 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 C32 1.500(4) . ? 
C31 H31A 0.9900 . ? 
C31 H31B 0.9900 . ? 
C32 H32A 0.9900 . ? 
C32 H32B 0.9900 . ? 
C33 H33A 0.9800 . ? 
C33 H33B 0.9800 . ? 
C33 H33C 0.9800 . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C1T C6T 1.387(4) . ? 
C1T C2T 1.394(4) . ? 
C1T H1T 0.93(3) . ? 
C2T C3T 1.377(4) . ? 
C2T H2T 0.95(4) . ? 
C3T C4T 1.378(4) . ? 
C3T H3T 0.97(4) . ? 
C4T C5T 1.392(4) . ? 
C4T H4T 0.93(3) . ? 
C5T C6T 1.388(4) . ? 
C5T H5T 0.97(3) . ? 
C6T C7T 1.505(4) . ? 
C7T H7TC 0.96(4) . ? 
C7T H7TB 0.96(3) . ? 
C7T H7TA 0.99(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 
N1 K1 N3 102.20(7) . . ? 
N1 K1 N2 63.40(7) . . ? 
N3 K1 N2 64.68(6) . . ? 
N1 K1 B1 94.32(7) . . ? 
N3 K1 B1 94.75(7) . . ? 
N2 K1 B1 143.03(8) . . ? 
N1 K1 B2 94.63(7) . 2_665 ? 
N3 K1 B2 144.71(7) . 2_665 ? 
N2 K1 B2 96.97(7) . 2_665 ? 
B1 K1 B2 114.84(8) . 2_665 ? 
N1 K1 K1 144.46(5) . 2_665 ? 
N3 K1 K1 96.77(5) . 2_665 ? 
N2 K1 K1 151.79(5) . 2_665 ? 
B1 K1 K1 54.04(6) . 2_665 ? 
B2 K1 K1 86.54(6) 2_665 2_665 ? 
N1 K1 H1B1 93.9(7) . . ? 
N3 K1 H1B1 74.0(7) . . ? 
N2 K1 H1B1 125.2(7) . . ? 
B1 K1 H1B1 21.3(7) . . ? 
B2 K1 H1B1 135.9(7) 2_665 . ? 
K1 K1 H1B1 62.8(7) 2_665 . ? 
N1 K1 H3B1 77.0(6) . . ? 
N3 K1 H3B1 111.5(6) . . ? 
N2 K1 H3B1 137.1(6) . . ? 
B1 K1 H3B1 22.1(6) . . ? 
B2 K1 H3B1 102.3(6) 2_665 . ? 
K1 K1 H3B1 68.1(6) 2_665 . ? 
H1B1 K1 H3B1 38.8(9) . . ? 
P1 B1 K1 167.42(15) . . ? 
P1 B1 H1B1 109.1(17) . . ? 
K1 B1 H1B1 62.7(17) . . ? 
P1 B1 H2B1 109.7(16) . . ? 
K1 B1 H2B1 82.6(16) . . ? 
H1B1 B1 H2B1 109(2) . . ? 
P1 B1 H3B1 106.2(16) . . ? 
K1 B1 H3B1 70.3(15) . . ? 
H1B1 B1 H3B1 111(2) . . ? 
H2B1 B1 H3B1 112(2) . . ? 
P2 B2 K1 130.87(13) . 2_665 ? 
P2 B2 H1B2 106.8(16) . . ? 
K1 B2 H1B2 122.2(16) 2_665 . ? 
P2 B2 H2B2 107.4(14) . . ? 
K1 B2 H2B2 59.5(14) 2_665 . ? 
H1B2 B2 H2B2 112(2) . . ? 
P2 B2 H3B2 106.3(14) . . ? 
K1 B2 H3B2 55.3(14) 2_665 . ? 
H1B2 B2 H3B2 110(2) . . ? 
H2B2 B2 H3B2 113.9(19) . . ? 
C1 P1 C2 109.87(11) . . ? 
C1 P1 C8 106.88(11) . . ? 
C2 P1 C8 101.92(11) . . ? 
C1 P1 B1 120.14(12) . . ? 
C2 P1 B1 108.41(12) . . ? 
C8 P1 B1 108.07(12) . . ? 
C1 P2 C20 104.10(10) . . ? 
C1 P2 C14 111.63(12) . . ? 
C20 P2 C14 100.38(10) . . ? 
C1 P2 B2 120.94(12) . . ? 
C20 P2 B2 109.14(12) . . ? 
C14 P2 B2 108.56(11) . . ? 
C27 N1 C26 109.0(3) . . ? 
C27 N1 C28 112.9(3) . . ? 
C26 N1 C28 106.2(3) . . ? 
C27 N1 K1 104.1(2) . . ? 
C26 N1 K1 112.47(18) . . ? 
C28 N1 K1 112.21(17) . . ? 
C30 N2 C29 108.9(2) . . ? 
C30 N2 C31 112.3(3) . . ? 
C29 N2 C31 109.6(3) . . ? 
C30 N2 K1 107.01(19) . . ? 
C29 N2 K1 110.56(16) . . ? 
C31 N2 K1 108.39(16) . . ? 
C33 N3 C32 113.0(3) . . ? 
C33 N3 C34 108.7(3) . . ? 
C32 N3 C34 108.7(3) . . ? 
C33 N3 K1 114.1(2) . . ? 
C32 N3 K1 108.64(17) . . ? 
C34 N3 K1 103.02(19) . . ? 
P1 C1 P2 129.50(14) . . ? 
P1 C1 H1 115(2) . . ? 
P2 C1 H1 114(2) . . ? 
C7 C2 C3 118.7(2) . . ? 
C7 C2 P1 120.71(19) . . ? 
C3 C2 P1 120.57(19) . . ? 
C4 C3 C2 120.2(3) . . ? 
C4 C3 H3 120.2(17) . . ? 
C2 C3 H3 119.5(17) . . ? 
C5 C4 C3 120.4(3) . . ? 
C5 C4 H4 119(2) . . ? 
C3 C4 H4 121(2) . . ? 
C6 C5 C4 120.1(3) . . ? 
C6 C5 H5 120(2) . . ? 
C4 C5 H5 120(2) . . ? 
C5 C6 C7 119.8(3) . . ? 
C5 C6 H6 122(2) . . ? 
C7 C6 H6 118(2) . . ? 
C2 C7 C6 120.7(3) . . ? 
C2 C7 H7 117.4(19) . . ? 
C6 C7 H7 121.9(19) . . ? 
C13 C8 C9 118.5(2) . . ? 
C13 C8 P1 122.57(18) . . ? 
C9 C8 P1 118.68(19) . . ? 
C10 C9 C8 120.7(2) . . ? 
C10 C9 H9 120.1(18) . . ? 
C8 C9 H9 119.2(18) . . ? 
C11 C10 C9 120.3(3) . . ? 
C11 C10 H10 121.0(19) . . ? 
C9 C10 H10 118.8(19) . . ? 
C12 C11 C10 119.7(2) . . ? 
C12 C11 H11 122(2) . . ? 
C10 C11 H11 118(2) . . ? 
C11 C12 C13 120.4(3) . . ? 
C11 C12 H12 121.5(17) . . ? 
C13 C12 H12 118.1(17) . . ? 
C12 C13 C8 120.5(2) . . ? 
C12 C13 H13 120.0(18) . . ? 
C8 C13 H13 119.5(18) . . ? 
C15 C14 C19 118.4(2) . . ? 
C15 C14 P2 120.97(19) . . ? 
C19 C14 P2 120.6(2) . . ? 
C14 C15 C16 120.7(3) . . ? 
C14 C15 H15 120(2) . . ? 
C16 C15 H15 120(2) . . ? 
C17 C16 C15 120.4(3) . . ? 
C17 C16 H16 123(3) . . ? 
C15 C16 H16 117(3) . . ? 
C16 C17 C18 119.4(3) . . ? 
C16 C17 H17 118(2) . . ? 
C18 C17 H17 122(2) . . ? 
C17 C18 C19 120.5(3) . . ? 
C17 C18 H18 118(2) . . ? 
C19 C18 H18 121(2) . . ? 
C18 C19 C14 120.6(3) . . ? 
C18 C19 H19 122(2) . . ? 
C14 C19 H19 118(2) . . ? 
C21 C20 C25 118.6(2) . . ? 
C21 C20 P2 121.49(17) . . ? 
C25 C20 P2 119.95(17) . . ? 
C22 C21 C20 120.6(2) . . ? 
C22 C21 H21 120.2(19) . . ? 
C20 C21 H21 119.2(19) . . ? 
C23 C22 C21 120.2(2) . . ? 
C23 C22 H22 118.4(18) . . ? 
C21 C22 H22 121.4(18) . . ? 
C22 C23 C24 119.8(2) . . ? 
C22 C23 H23 120.0(19) . . ? 
C24 C23 H23 120.2(19) . . ? 
C23 C24 C25 120.2(2) . . ? 
C23 C24 H24 120(2) . . ? 
C25 C24 H24 120(2) . . ? 
C24 C25 C20 120.7(2) . . ? 
C24 C25 H25 119.7(17) . . ? 
C20 C25 H25 119.7(17) . . ? 
N1 C26 H26A 109.5 . . ? 
N1 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
N1 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
N1 C27 H27A 109.5 . . ? 
N1 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
N1 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
N1 C28 C29 113.6(3) . . ? 
N1 C28 H28A 108.9 . . ? 
C29 C28 H28A 108.9 . . ? 
N1 C28 H28B 108.9 . . ? 
C29 C28 H28B 108.9 . . ? 
H28A C28 H28B 107.7 . . ? 
N2 C29 C28 115.9(3) . . ? 
N2 C29 H29A 108.3 . . ? 
C28 C29 H29A 108.3 . . ? 
N2 C29 H29B 108.3 . . ? 
C28 C29 H29B 108.3 . . ? 
H29A C29 H29B 107.4 . . ? 
N2 C30 H30A 109.5 . . ? 
N2 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
N2 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
N2 C31 C32 114.9(3) . . ? 
N2 C31 H31A 108.6 . . ? 
C32 C31 H31A 108.6 . . ? 
N2 C31 H31B 108.6 . . ? 
C32 C31 H31B 108.6 . . ? 
H31A C31 H31B 107.5 . . ? 
N3 C32 C31 113.8(3) . . ? 
N3 C32 H32A 108.8 . . ? 
C31 C32 H32A 108.8 . . ? 
N3 C32 H32B 108.8 . . ? 
C31 C32 H32B 108.8 . . ? 
H32A C32 H32B 107.7 . . ? 
N3 C33 H33A 109.5 . . ? 
N3 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
N3 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
N3 C34 H34A 109.5 . . ? 
N3 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
N3 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C6T C1T C2T 120.3(3) . . ? 
C6T C1T H1T 120(2) . . ? 
C2T C1T H1T 120(2) . . ? 
C3T C2T C1T 120.5(3) . . ? 
C3T C2T H2T 119(2) . . ? 
C1T C2T H2T 120(2) . . ? 
C2T C3T C4T 119.5(3) . . ? 
C2T C3T H3T 119(2) . . ? 
C4T C3T H3T 121(2) . . ? 
C3T C4T C5T 120.2(3) . . ? 
C3T C4T H4T 121(2) . . ? 
C5T C4T H4T 119(2) . . ? 
C6T C5T C4T 120.7(3) . . ? 
C6T C5T H5T 121.2(18) . . ? 
C4T C5T H5T 118.1(18) . . ? 
C1T C6T C5T 118.6(3) . . ? 
C1T C6T C7T 120.5(3) . . ? 
C5T C6T C7T 120.8(2) . . ? 
C6T C7T H7TC 113(2) . . ? 
C6T C7T H7TB 109(2) . . ? 
H7TC C7T H7TB 108(3) . . ? 
C6T C7T H7TA 111(2) . . ? 
H7TC C7T H7TA 108(3) . . ? 
H7TB C7T H7TA 107(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.970 
_diffrn_reflns_theta_full              27.56 
_diffrn_measured_fraction_theta_full   0.970 
_refine_diff_density_max    1.035 
_refine_diff_density_min   -0.485 
_refine_diff_density_rms    0.065 
 
#==== END


data_FO4838 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C25 H50 Ba I2 O5'
_chemical_formula_sum             'C25 H50 Ba I2 O5' 
_chemical_formula_weight          821.79 
 
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' 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'P na2(1)'
_symmetry_space_group_name_Hall   'P 2c -2n'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z+1/2' 
 
_cell_length_a                    20.7760(5) 
_cell_length_b                    9.2017(2) 
_cell_length_c                    34.0552(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6510.5(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     31285 
_cell_measurement_theta_min       2.29
_cell_measurement_theta_max       27.50
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.06 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.677 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3216 
_exptl_absorpt_coefficient_mu     3.145 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
? 
 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   KappaCCD 
_diffrn_measurement_method        'phi- + omega-scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             31285 
_diffrn_reflns_av_R_equivalents   0.0334 
_diffrn_reflns_av_sigmaI/netI     0.0316 
_diffrn_reflns_limit_h_min        -26 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -44 
_diffrn_reflns_limit_l_max        44 
_diffrn_reflns_theta_min          2.29 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              13000 
_reflns_number_gt                 12584 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        COLLECT 
_computing_cell_refinement        DENZO
_computing_data_reduction         DENZO
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     SHELXTL/PC
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0321P)²+43.5672P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.66(3) 
_refine_ls_number_reflns          13000 
_refine_ls_number_parameters      585 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0425 
_refine_ls_R_factor_gt            0.0403 
_refine_ls_wR_factor_ref          0.0962 
_refine_ls_wR_factor_gt           0.0948 
_refine_ls_goodness_of_fit_ref    1.133 
_refine_ls_restrained_S_all       1.133 
_refine_ls_shift/su_max           0.009 
_refine_ls_shift/su_mean          0.004 
 
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 
Ba1A Ba -0.581209(19) 0.57653(4) -0.756656(12) 0.01626(8) Uani 1 1 d . A . 
I1A I -0.50757(2) 0.83232(6) -0.700313(15) 0.02526(11) Uani 1 1 d . . . 
I2A I -0.66020(3) 0.34704(6) -0.816638(16) 0.02970(12) Uani 1 1 d . . . 
O1A O -0.4854(3) 0.6475(6) -0.81026(17) 0.0256(12) Uani 1 1 d . . . 
O2A O -0.4847(3) 0.3684(6) -0.7573(2) 0.0323(13) Uani 1 1 d . . . 
O3A O -0.5980(3) 0.3865(6) -0.69391(17) 0.0294(12) Uani 1 1 d . . . 
O4A O -0.6951(3) 0.6452(7) -0.71919(19) 0.0329(14) Uani 1 1 d . . . 
O5A O -0.6295(3) 0.7811(7) -0.80601(17) 0.0306(13) Uani 1 1 d . . . 
C1A C -0.4890(4) 0.5635(10) -0.8455(3) 0.0274(17) Uani 1 1 d . . . 
H1AA H -0.5205 0.6085 -0.8636 0.033 Uiso 1 1 calc R . . 
H1AB H -0.5044 0.4644 -0.8391 0.033 Uiso 1 1 calc R . . 
C2A C -0.4240(4) 0.5535(9) -0.8658(2) 0.0257(17) Uani 1 1 d . . . 
H2AA H -0.3934 0.4999 -0.8489 0.031 Uiso 1 1 calc R . . 
H2AB H -0.4285 0.4997 -0.8908 0.031 Uiso 1 1 calc R . . 
C3A C -0.3981(4) 0.7051(9) -0.8739(2) 0.0260(17) Uani 1 1 d . . . 
H3AA H -0.4252 0.7533 -0.8939 0.031 Uiso 1 1 calc R . . 
H3AB H -0.3537 0.6983 -0.8842 0.031 Uiso 1 1 calc R . . 
C4A C -0.3983(5) 0.7953(10) -0.8360(3) 0.035(2) Uani 1 1 d . . . 
H4AA H -0.3664 0.7551 -0.8173 0.042 Uiso 1 1 calc R . . 
H4AB H -0.3860 0.8968 -0.8420 0.042 Uiso 1 1 calc R . . 
C5A C -0.4642(4) 0.7922(9) -0.8179(3) 0.0316(19) Uani 1 1 d . . . 
H5AA H -0.4635 0.8476 -0.7930 0.038 Uiso 1 1 calc R . . 
H5AB H -0.4951 0.8403 -0.8358 0.038 Uiso 1 1 calc R . . 
C6A C -0.4720(10) 0.222(2) -0.7660(7) 0.031(6) Uiso 0.50 1 d P A 1 
H6AA H -0.5074 0.1824 -0.7822 0.037 Uiso 0.50 1 calc PR A 1 
H6AB H -0.4701 0.1656 -0.7413 0.037 Uiso 0.50 1 calc PR A 1 
C7A C -0.4070(10) 0.205(2) -0.7885(6) 0.030(4) Uiso 0.50 1 d P A 1 
H7AA H -0.4007 0.1008 -0.7951 0.036 Uiso 0.50 1 calc PR A 1 
H7AB H -0.4096 0.2593 -0.8135 0.036 Uiso 0.50 1 calc PR A 1 
C6C C -0.4805(10) 0.222(2) -0.7757(6) 0.024(5) Uiso 0.50 1 d P A 2 
H6CA H -0.4805 0.1464 -0.7550 0.029 Uiso 0.50 1 calc PR A 2 
H6CB H -0.5187 0.2056 -0.7926 0.029 Uiso 0.50 1 calc PR A 2 
C7C C -0.4228(10) 0.208(2) -0.7991(6) 0.031(4) Uiso 0.50 1 d P A 2 
H7CA H -0.4244 0.2750 -0.8218 0.037 Uiso 0.50 1 calc PR A 2 
H7CB H -0.4188 0.1072 -0.8092 0.037 Uiso 0.50 1 calc PR A 2 
C8A C -0.3579(5) 0.2496(13) -0.7691(4) 0.057(3) Uani 1 1 d . . . 
H8AA H -0.3197 0.2518 -0.7864 0.068 Uiso 0.50 1 calc PR A 1 
H8AB H -0.3489 0.1814 -0.7473 0.068 Uiso 0.50 1 calc PR A 1 
H8AC H -0.3694 0.1892 -0.7456 0.068 Uiso 0.50 1 d PR A 2 
H8AD H -0.3136 0.2234 -0.7779 0.068 Uiso 0.50 1 d PR A 2 
C9A C -0.3697(5) 0.3991(12) -0.7527(4) 0.047(2) Uani 1 1 d . A . 
H9AA H -0.3347 0.4240 -0.7342 0.056 Uiso 1 1 calc R . . 
H9AB H -0.3686 0.4705 -0.7745 0.056 Uiso 1 1 calc R . . 
C10A C -0.4328(4) 0.4104(11) -0.7320(3) 0.037(2) Uani 1 1 d . A . 
H10A H -0.4324 0.3470 -0.7085 0.044 Uiso 1 1 calc R . . 
H10B H -0.4395 0.5118 -0.7231 0.044 Uiso 1 1 calc R . . 
C11A C -0.5848(5) 0.4116(11) -0.6534(3) 0.042(2) Uani 1 1 d . A . 
H11A H -0.5394 0.3842 -0.6485 0.050 Uiso 0.50 1 calc PR B 1 
H11B H -0.5885 0.5174 -0.6485 0.050 Uiso 0.50 1 calc PR B 1 
H11C H -0.5831 0.5165 -0.6466 0.050 Uiso 0.50 1 d PR B 2 
H11D H -0.5404 0.3712 -0.6514 0.050 Uiso 0.50 1 d PR B 2 
C12A C -0.6224(12) 0.341(3) -0.6265(7) 0.040(6) Uiso 0.50 1 d P A 1 
H12A H -0.6635 0.3945 -0.6238 0.048 Uiso 0.50 1 calc PR A 1 
H12B H -0.6005 0.3443 -0.6007 0.048 Uiso 0.50 1 calc PR A 1 
C12C C -0.6418(11) 0.342(2) -0.6294(6) 0.031(5) Uiso 0.50 1 d P A 2 
H12C H -0.6372 0.3635 -0.6011 0.037 Uiso 0.50 1 calc PR A 2 
H12D H -0.6837 0.3802 -0.6386 0.037 Uiso 0.50 1 calc PR A 2 
C13A C -0.6374(5) 0.1803(10) -0.6366(3) 0.040(2) Uani 1 1 d . . . 
H13A H -0.6757 0.1489 -0.6216 0.048 Uiso 0.50 1 calc PR A 1 
H13B H -0.6007 0.1190 -0.6284 0.048 Uiso 0.50 1 calc PR A 1 
H13C H -0.6657 0.1259 -0.6180 0.048 Uiso 0.50 1 d PR A 2 
H13D H -0.5924 0.1444 -0.6336 0.048 Uiso 0.50 1 d PR A 2 
C14A C -0.6502(5) 0.1553(11) -0.6809(3) 0.042(2) Uani 1 1 d . A . 
H14A H -0.6487 0.0501 -0.6870 0.050 Uiso 0.50 1 calc PR C 1 
H14B H -0.6932 0.1929 -0.6881 0.050 Uiso 0.50 1 calc PR C 1 
H14C H -0.6495 0.0509 -0.6883 0.050 Uiso 0.50 1 d PR C 2 
H14D H -0.6949 0.1927 -0.6841 0.050 Uiso 0.50 1 d PR C 2 
C15C C -0.5990(6) 0.2342(9) -0.7032(3) 0.045(2) Uani 1 1 d . A . 
H15C H -0.5565 0.1912 -0.6969 0.054 Uiso 1 1 calc R . . 
H15D H -0.6065 0.2219 -0.7317 0.054 Uiso 1 1 calc R . . 
C16A C -0.7530(4) 0.5583(11) -0.7242(3) 0.043(2) Uani 1 1 d . A . 
H16A H -0.7563 0.4873 -0.7024 0.051 Uiso 1 1 calc R . . 
H16B H -0.7503 0.5033 -0.7491 0.051 Uiso 1 1 calc R . . 
C17A C -0.8127(4) 0.6535(12) -0.7247(3) 0.039(2) Uani 1 1 d . . . 
H17A H -0.8108 0.7204 -0.7474 0.047 Uiso 1 1 calc R A . 
H17B H -0.8515 0.5919 -0.7276 0.047 Uiso 1 1 calc R . . 
C18A C -0.8173(4) 0.7407(10) -0.6871(3) 0.0299(18) Uani 1 1 d . A . 
H18A H -0.8257 0.6748 -0.6647 0.036 Uiso 1 1 calc R . . 
H18B H -0.8535 0.8104 -0.6890 0.036 Uiso 1 1 calc R . . 
C19A C -0.7543(4) 0.8234(11) -0.6803(3) 0.033(2) Uani 1 1 d . . . 
H19A H -0.7493 0.8994 -0.7006 0.039 Uiso 1 1 calc R A . 
H19B H -0.7557 0.8718 -0.6543 0.039 Uiso 1 1 calc R . . 
C20A C -0.6980(4) 0.7223(10) -0.6818(2) 0.0298(18) Uani 1 1 d . A . 
H20A H -0.6578 0.7783 -0.6780 0.036 Uiso 1 1 calc R . . 
H20B H -0.7014 0.6509 -0.6601 0.036 Uiso 1 1 calc R . . 
C21A C -0.6426(4) 0.7713(10) -0.8478(3) 0.0295(19) Uani 1 1 d . A . 
H21A H -0.6306 0.6733 -0.8573 0.035 Uiso 1 1 calc R . . 
H21B H -0.6158 0.8432 -0.8619 0.035 Uiso 1 1 calc R . . 
C22A C -0.7116(4) 0.7987(11) -0.8566(3) 0.041(2) Uani 1 1 d . . . 
H22A H -0.7383 0.7204 -0.8451 0.050 Uiso 1 1 calc R A . 
H22B H -0.7183 0.7983 -0.8854 0.050 Uiso 1 1 calc R . . 
C23A C -0.7328(4) 0.9466(10) -0.8397(4) 0.040(2) Uani 1 1 d . A . 
H23A H -0.7109 1.0262 -0.8540 0.048 Uiso 1 1 calc R . . 
H23B H -0.7798 0.9588 -0.8430 0.048 Uiso 1 1 calc R . . 
C24A C -0.7157(5) 0.9540(10) -0.7965(4) 0.044(3) Uani 1 1 d . . . 
H24A H -0.7259 1.0521 -0.7863 0.052 Uiso 1 1 calc R A . 
H24B H -0.7421 0.8829 -0.7818 0.052 Uiso 1 1 calc R . . 
C25A C -0.6457(5) 0.9224(10) -0.7895(3) 0.036(2) Uani 1 1 d . A . 
H25A H -0.6190 0.9986 -0.8020 0.043 Uiso 1 1 calc R . . 
H25B H -0.6367 0.9227 -0.7610 0.043 Uiso 1 1 calc R . . 
Ba1B Ba -0.641955(19) -0.58940(5) -1.011438(12) 0.01743(9) Uani 1 1 d . D . 
I1B I -0.72346(3) -0.83085(6) -1.068328(15) 0.02986(12) Uani 1 1 d . . . 
I2B I -0.55683(3) -0.36825(6) -0.952061(16) 0.03014(12) Uani 1 1 d . . . 
O1B O -0.5278(3) -0.6789(8) -1.0471(2) 0.0392(16) Uani 1 1 d . . . 
O2B O -0.5963(3) -0.7981(6) -0.96208(17) 0.0266(12) Uani 1 1 d . . . 
O3B O -0.7380(3) -0.6483(6) -0.95721(17) 0.0262(12) Uani 1 1 d . . . 
O4B O -0.7315(3) -0.3663(7) -1.0114(2) 0.0341(13) Uani 1 1 d . . . 
O5B O -0.6144(4) -0.4165(8) -1.07538(19) 0.0476(19) Uani 1 1 d . . . 
C1B C -0.4705(5) -0.5954(12) -1.0443(4) 0.056(3) Uani 1 1 d . . . 
H1BA H -0.4715 -0.5372 -1.0199 0.067 Uiso 1 1 calc R . . 
H1BB H -0.4681 -0.5275 -1.0668 0.067 Uiso 1 1 calc R . . 
C2B C -0.4117(5) -0.6909(13) -1.0441(4) 0.050(3) Uani 1 1 d . . . 
H2BA H -0.3725 -0.6297 -1.0435 0.060 Uiso 1 1 calc R . . 
H2BB H -0.4118 -0.7526 -1.0203 0.060 Uiso 1 1 calc R . . 
C3B C -0.4105(5) -0.7844(12) -1.0796(3) 0.043(2) Uani 1 1 d . . . 
H3BA H -0.3747 -0.8550 -1.0774 0.052 Uiso 1 1 calc R . . 
H3BB H -0.4029 -0.7236 -1.1031 0.052 Uiso 1 1 calc R . . 
C4B C -0.4738(5) -0.8661(12) -1.0841(3) 0.041(2) Uani 1 1 d . . . 
H4BA H -0.4738 -0.9202 -1.1093 0.050 Uiso 1 1 calc R . . 
H4BB H -0.4786 -0.9370 -1.0625 0.050 Uiso 1 1 calc R . . 
C5B C -0.5296(5) -0.7601(13) -1.0835(3) 0.045(2) Uani 1 1 d . . . 
H5BA H -0.5264 -0.6927 -1.1061 0.054 Uiso 1 1 calc R . . 
H5BB H -0.5708 -0.8136 -1.0856 0.054 Uiso 1 1 calc R . . 
C6B C -0.5850(4) -0.7847(11) -0.9210(2) 0.0299(19) Uani 1 1 d . . . 
H6BA H -0.6122 -0.8557 -0.9068 0.036 Uiso 1 1 calc R . . 
H6BB H -0.5978 -0.6861 -0.9123 0.036 Uiso 1 1 calc R . . 
C7B C -0.5156(4) -0.8100(10) -0.9103(3) 0.034(2) Uani 1 1 d . . . 
H7BA H -0.5106 -0.8078 -0.8814 0.040 Uiso 1 1 calc R . . 
H7BB H -0.4885 -0.7321 -0.9216 0.040 Uiso 1 1 calc R . . 
C8B C -0.4937(4) -0.9594(11) -0.9263(3) 0.037(2) Uani 1 1 d . . . 
H8BA H -0.4469 -0.9717 -0.9219 0.045 Uiso 1 1 calc R . . 
H8BB H -0.5165 -1.0381 -0.9122 0.045 Uiso 1 1 calc R . . 
C9B C -0.5080(5) -0.9690(10) -0.9691(3) 0.038(2) Uani 1 1 d . . . 
H9BA H -0.4975 -1.0677 -0.9787 0.046 Uiso 1 1 calc R . . 
H9BB H -0.4809 -0.8985 -0.9835 0.046 Uiso 1 1 calc R . . 
C10B C -0.5779(5) -0.9371(10) -0.9767(3) 0.036(2) Uani 1 1 d . . . 
H10C H -0.5860 -0.9407 -1.0054 0.043 Uiso 1 1 calc R . . 
H10D H -0.6046 -1.0130 -0.9641 0.043 Uiso 1 1 calc R . . 
C11B C -0.7617(5) -0.7956(10) -0.9516(3) 0.038(2) Uani 1 1 d . . . 
H11E H -0.7322 -0.8498 -0.9341 0.045 Uiso 1 1 calc R . . 
H11F H -0.7635 -0.8466 -0.9772 0.045 Uiso 1 1 calc R . . 
C12B C -0.8287(4) -0.7897(11) -0.9334(3) 0.035(2) Uani 1 1 d . . . 
H12E H -0.8586 -0.7417 -0.9520 0.042 Uiso 1 1 calc R . . 
H12F H -0.8444 -0.8899 -0.9289 0.042 Uiso 1 1 calc R . . 
C13B C -0.8289(4) -0.7077(10) -0.8949(3) 0.0296(18) Uani 1 1 d . . . 
H13E H -0.8035 -0.7615 -0.8751 0.036 Uiso 1 1 calc R . . 
H13F H -0.8736 -0.6979 -0.8851 0.036 Uiso 1 1 calc R . . 
C14B C -0.7996(4) -0.5571(9) -0.9016(2) 0.0276(17) Uani 1 1 d . . . 
H14E H -0.8285 -0.4992 -0.9185 0.033 Uiso 1 1 calc R . . 
H14F H -0.7955 -0.5063 -0.8761 0.033 Uiso 1 1 calc R . . 
C15B C -0.7341(4) -0.5683(10) -0.9207(3) 0.0287(18) Uani 1 1 d . . . 
H15E H -0.7172 -0.4696 -0.9258 0.034 Uiso 1 1 calc R . . 
H15F H -0.7040 -0.6181 -0.9026 0.034 Uiso 1 1 calc R . . 
C16B C -0.7285(8) -0.2249(18) -0.9905(5) 0.014(3) Uiso 0.50 1 d P D 1 
H16C H -0.7239 -0.1450 -1.0098 0.016 Uiso 0.50 1 calc PR D 1 
H16D H -0.6905 -0.2232 -0.9730 0.016 Uiso 0.50 1 calc PR D 1 
C17B C -0.7888(9) -0.202(2) -0.9666(6) 0.024(4) Uiso 0.50 1 d P D 1 
H17C H -0.7886 -0.1045 -0.9545 0.029 Uiso 0.50 1 calc PR D 1 
H17D H -0.7915 -0.2757 -0.9454 0.029 Uiso 0.50 1 calc PR D 1 
C16D C -0.7357(12) -0.224(3) -1.0019(9) 0.047(7) Uiso 0.50 1 d P D 2 
H16E H -0.7376 -0.1651 -1.0262 0.057 Uiso 0.50 1 calc PR D 2 
H16F H -0.6966 -0.1949 -0.9872 0.057 Uiso 0.50 1 calc PR D 2 
C17D C -0.7935(13) -0.193(3) -0.9775(8) 0.044(7) Uiso 0.50 1 d P D 2 
H17E H -0.7917 -0.2529 -0.9534 0.053 Uiso 0.50 1 calc PR D 2 
H17F H -0.7924 -0.0894 -0.9693 0.053 Uiso 0.50 1 calc PR D 2 
C18B C -0.8495(5) -0.2186(13) -0.9960(4) 0.054(3) Uani 1 1 d . . . 
H18C H -0.8902 -0.2085 -0.9811 0.065 Uiso 0.50 1 calc PR D 1 
H18D H -0.8481 -0.1410 -1.0161 0.065 Uiso 0.50 1 calc PR D 1 
H18E H -0.8633 -0.1559 -1.0185 0.065 Uiso 0.50 1 d PR D 2 
H18F H -0.8816 -0.2076 -0.9742 0.065 Uiso 0.50 1 d PR D 2 
C19B C -0.8471(5) -0.3663(14) -1.0157(4) 0.061(3) Uani 1 1 d . D . 
H19C H -0.8835 -0.3785 -1.0342 0.073 Uiso 0.50 1 calc PR E 1 
H19D H -0.8485 -0.4454 -0.9960 0.073 Uiso 0.50 1 calc PR E 1 
H19E H -0.8601 -0.4258 -0.9924 0.073 Uiso 0.50 1 d PR E 2 
H19F H -0.8819 -0.3777 -1.0358 0.073 Uiso 0.50 1 d PR E 2 
C20B C -0.7776(9) -0.366(2) -1.0393(6) 0.027(4) Uiso 0.50 1 d P D 1 
H20C H -0.7738 -0.4532 -1.0562 0.033 Uiso 0.50 1 calc PR D 1 
H20D H -0.7738 -0.2784 -1.0560 0.033 Uiso 0.50 1 calc PR D 1 
C20D C -0.7908(11) -0.404(3) -1.0357(7) 0.041(6) Uiso 0.50 1 d P D 2 
H20E H -0.7891 -0.3510 -1.0610 0.049 Uiso 0.50 1 calc PR D 2 
H20F H -0.7911 -0.5093 -1.0415 0.049 Uiso 0.50 1 calc PR D 2 
C21B C -0.5857(14) -0.268(3) -1.0722(9) 0.065(8) Uiso 0.50 1 d P D 1 
H21C H -0.5825 -0.2427 -1.0440 0.078 Uiso 0.50 1 calc PR D 1 
H21D H -0.5414 -0.2716 -1.0828 0.078 Uiso 0.50 1 calc PR D 1 
C22B C -0.6163(16) -0.167(3) -1.0897(9) 0.057(7) Uiso 0.50 1 d P D 1 
H22C H -0.5900 -0.0772 -1.0879 0.069 Uiso 0.50 1 calc PR D 1 
H22D H -0.6566 -0.1486 -1.0750 0.069 Uiso 0.50 1 calc PR D 1 
C23B C -0.6346(14) -0.191(3) -1.1345(8) 0.043(7) Uiso 0.50 1 d P D 1 
H23C H -0.6602 -0.1088 -1.1450 0.052 Uiso 0.50 1 calc PR D 1 
H23D H -0.5960 -0.2057 -1.1510 0.052 Uiso 0.50 1 calc PR D 1 
C24B C -0.6650(17) -0.296(4) -1.1317(11) 0.075(11) Uiso 0.50 1 d P D 1 
H24C H -0.6856 -0.3150 -1.1574 0.090 Uiso 0.50 1 calc PR D 1 
H24D H -0.6999 -0.2777 -1.1125 0.090 Uiso 0.50 1 calc PR D 1 
C25B C -0.6230(9) -0.456(2) -1.1170(5) 0.027(4) Uiso 0.50 1 d P D 1 
H25C H -0.6493 -0.5448 -1.1203 0.033 Uiso 0.50 1 calc PR D 1 
H25D H -0.5815 -0.4674 -1.1309 0.033 Uiso 0.50 1 calc PR D 1 
C21D C -0.5682(9) -0.306(2) -1.0740(5) 0.023(3) Uiso 0.50 1 d P D 2 
H21E H -0.5302 -0.3361 -1.0896 0.028 Uiso 0.50 1 calc PR D 2 
H21F H -0.5541 -0.2925 -1.0465 0.028 Uiso 0.50 1 calc PR D 2 
C22D C -0.5929(16) -0.167(3) -1.0894(9) 0.055(8) Uiso 0.50 1 d P D 2 
H22E H -0.5582 -0.0931 -1.0883 0.066 Uiso 0.50 1 calc PR D 2 
H22F H -0.6286 -0.1327 -1.0725 0.066 Uiso 0.50 1 calc PR D 2 
C23D C -0.6165(14) -0.179(3) -1.1308(8) 0.041(6) Uiso 0.50 1 d P D 2 
H23E H -0.5792 -0.1806 -1.1489 0.049 Uiso 0.50 1 calc PR D 2 
H23F H -0.6431 -0.0931 -1.1373 0.049 Uiso 0.50 1 calc PR D 2 
C24D C -0.6640(10) -0.343(3) -1.1378(6) 0.033(5) Uiso 0.50 1 d P D 2 
H24E H -0.7105 -0.3207 -1.1358 0.039 Uiso 0.50 1 calc PR D 2 
H24F H -0.6555 -0.3856 -1.1640 0.039 Uiso 0.50 1 calc PR D 2 
C25D C -0.6489(16) -0.425(4) -1.1129(10) 0.075(9) Uiso 0.50 1 d P D 2 
H25E H -0.6248 -0.5008 -1.1275 0.090 Uiso 0.50 1 calc PR D 2 
H25F H -0.6901 -0.4717 -1.1056 0.090 Uiso 0.50 1 calc PR D 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
Ba1A O5A 2.715(6) . ? 
Ba1A O4A 2.761(6) . ? 
Ba1A O2A 2.772(5) . ? 
Ba1A O1A 2.779(5) . ? 
Ba1A O3A 2.783(6) . ? 
Ba1A I2A 3.3654(7) . ? 
Ba1A I1A 3.4003(6) . ? 
O1A C5A 1.426(9) . ? 
O1A C1A 1.429(10) . ? 
O2A C6A 1.40(2) . ? 
O2A C10A 1.433(11) . ? 
O2A C6C 1.49(2) . ? 
O3A C11A 1.424(10) . ? 
O3A C15C 1.437(10) . ? 
O4A C16A 1.456(10) . ? 
O4A C20A 1.459(10) . ? 
O5A C21A 1.451(10) . ? 
O5A C25A 1.456(11) . ? 
C1A C2A 1.521(11) . ? 
C1A H1AA 0.9900 . ? 
C1A H1AB 0.9900 . ? 
C2A C3A 1.520(12) . ? 
C2A H2AA 0.9900 . ? 
C2A H2AB 0.9900 . ? 
C3A C4A 1.533(12) . ? 
C3A H3AA 0.9900 . ? 
C3A H3AB 0.9900 . ? 
C4A C5A 1.503(11) . ? 
C4A H4AA 0.9900 . ? 
C4A H4AB 0.9900 . ? 
C5A H5AA 0.9900 . ? 
C5A H5AB 0.9900 . ? 
C6A C7A 1.56(3) . ? 
C6A H6AA 0.9900 . ? 
C6A H6AB 0.9900 . ? 
C7A C8A 1.28(2) . ? 
C7A H7AA 0.9900 . ? 
C7A H7AB 0.9900 . ? 
C6C C7C 1.44(3) . ? 
C6C H6CA 0.9900 . ? 
C6C H6CB 0.9900 . ? 
C7C C8A 1.74(2) . ? 
C7C H7CA 0.9900 . ? 
C7C H7CB 0.9900 . ? 
C8A C9A 1.504(16) . ? 
C8A H8AA 0.9900 . ? 
C8A H8AB 0.9900 . ? 
C8A H8AC 1.0007 . ? 
C8A H8AD 0.9982 . ? 
C9A C10A 1.494(14) . ? 
C9A H9AA 0.9900 . ? 
C9A H9AB 0.9900 . ? 
C10A H10A 0.9900 . ? 
C10A H10B 0.9900 . ? 
C11A C12A 1.37(3) . ? 
C11A C12C 1.58(2) . ? 
C11A H11A 0.9900 . ? 
C11A H11B 0.9900 . ? 
C11A H11C 0.9932 . ? 
C11A H11D 0.9971 . ? 
C12A C13A 1.55(3) . ? 
C12A H12A 0.9900 . ? 
C12A H12B 0.9900 . ? 
C12C C13A 1.51(2) . ? 
C12C H12C 0.9900 . ? 
C12C H12D 0.9900 . ? 
C13A C14A 1.547(14) . ? 
C13A H13A 0.9900 . ? 
C13A H13B 0.9900 . ? 
C13A H13C 0.9993 . ? 
C13A H13D 0.9973 . ? 
C14A C15C 1.496(12) . ? 
C14A H14A 0.9900 . ? 
C14A H14B 0.9900 . ? 
C14A H14C 0.9934 . ? 
C14A H14D 0.9972 . ? 
C15C H15C 0.9900 . ? 
C15C H15D 0.9900 . ? 
C16A C17A 1.518(14) . ? 
C16A H16A 0.9900 . ? 
C16A H16B 0.9900 . ? 
C17A C18A 1.514(12) . ? 
C17A H17A 0.9900 . ? 
C17A H17B 0.9900 . ? 
C18A C19A 1.533(11) . ? 
C18A H18A 0.9900 . ? 
C18A H18B 0.9900 . ? 
C19A C20A 1.495(11) . ? 
C19A H19A 0.9900 . ? 
C19A H19B 0.9900 . ? 
C20A H20A 0.9900 . ? 
C20A H20B 0.9900 . ? 
C21A C22A 1.487(11) . ? 
C21A H21A 0.9900 . ? 
C21A H21B 0.9900 . ? 
C22A C23A 1.542(14) . ? 
C22A H22A 0.9900 . ? 
C22A H22B 0.9900 . ? 
C23A C24A 1.514(16) . ? 
C23A H23A 0.9900 . ? 
C23A H23B 0.9900 . ? 
C24A C25A 1.501(14) . ? 
C24A H24A 0.9900 . ? 
C24A H24B 0.9900 . ? 
C25A H25A 0.9900 . ? 
C25A H25B 0.9900 . ? 
Ba1B O2B 2.723(6) . ? 
Ba1B O5B 2.757(6) . ? 
Ba1B O4B 2.770(5) . ? 
Ba1B O3B 2.772(5) . ? 
Ba1B O1B 2.789(6) . ? 
Ba1B I2B 3.3701(7) . ? 
Ba1B I1B 3.3996(7) . ? 
O1B C1B 1.421(12) . ? 
O1B C5B 1.447(12) . ? 
O2B C10B 1.426(11) . ? 
O2B C6B 1.425(10) . ? 
O3B C15B 1.448(10) . ? 
O3B C11B 1.455(10) . ? 
O4B C20B 1.35(2) . ? 
O4B C16D 1.35(3) . ? 
O4B C16B 1.486(18) . ? 
O4B C20D 1.52(2) . ? 
O5B C21D 1.397(18) . ? 
O5B C25D 1.47(3) . ? 
O5B C25B 1.475(18) . ? 
O5B C21B 1.49(3) . ? 
C1B C2B 1.505(16) . ? 
C1B H1BA 0.9900 . ? 
C1B H1BB 0.9900 . ? 
C2B C3B 1.483(15) . ? 
C2B H2BA 0.9900 . ? 
C2B H2BB 0.9900 . ? 
C3B C4B 1.523(15) . ? 
C3B H3BA 0.9900 . ? 
C3B H3BB 0.9900 . ? 
C4B C5B 1.515(14) . ? 
C4B H4BA 0.9900 . ? 
C4B H4BB 0.9900 . ? 
C5B H5BA 0.9900 . ? 
C5B H5BB 0.9900 . ? 
C6B C7B 1.504(12) . ? 
C6B H6BA 0.9900 . ? 
C6B H6BB 0.9900 . ? 
C7B C8B 1.548(13) . ? 
C7B H7BA 0.9900 . ? 
C7B H7BB 0.9900 . ? 
C8B C9B 1.490(14) . ? 
C8B H8BA 0.9900 . ? 
C8B H8BB 0.9900 . ? 
C9B C10B 1.504(14) . ? 
C9B H9BA 0.9900 . ? 
C9B H9BB 0.9900 . ? 
C10B H10C 0.9900 . ? 
C10B H10D 0.9900 . ? 
C11B C12B 1.526(12) . ? 
C11B H11E 0.9900 . ? 
C11B H11F 0.9900 . ? 
C12B C13B 1.513(12) . ? 
C12B H12E 0.9900 . ? 
C12B H12F 0.9900 . ? 
C13B C14B 1.531(12) . ? 
C13B H13E 0.9900 . ? 
C13B H13F 0.9900 . ? 
C14B C15B 1.511(11) . ? 
C14B H14E 0.9900 . ? 
C14B H14F 0.9900 . ? 
C15B H15E 0.9900 . ? 
C15B H15F 0.9900 . ? 
C16B C17B 1.51(2) . ? 
C16B H16C 0.9900 . ? 
C16B H16D 0.9900 . ? 
C17B C18B 1.62(2) . ? 
C17B H17C 0.9900 . ? 
C17B H17D 0.9900 . ? 
C16D C17D 1.49(4) . ? 
C16D H16E 0.9900 . ? 
C16D H16F 0.9900 . ? 
C17D C18B 1.34(3) . ? 
C17D H17E 0.9900 . ? 
C17D H17F 0.9900 . ? 
C18B C19B 1.517(17) . ? 
C18B H18C 0.9900 . ? 
C18B H18D 0.9900 . ? 
C18B H18E 1.0001 . ? 
C18B H18F 1.0019 . ? 
C19B C20D 1.40(3) . ? 
C19B C20B 1.65(2) . ? 
C19B H19C 0.9900 . ? 
C19B H19D 0.9900 . ? 
C19B H19E 1.0007 . ? 
C19B H19F 1.0013 . ? 
C20B H20C 0.9900 . ? 
C20B H20D 0.9900 . ? 
C20D H20E 0.9900 . ? 
C20D H20F 0.9900 . ? 
C21B C22B 1.28(4) . ? 
C21B H21C 0.9900 . ? 
C21B H21D 0.9900 . ? 
C22B C23B 1.59(4) . ? 
C22B H22C 0.9900 . ? 
C22B H22D 0.9900 . ? 
C23B C24B 1.16(4) . ? 
C23B H23C 0.9900 . ? 
C23B H23D 0.9900 . ? 
C24B C25B 1.78(4) . ? 
C24B H24C 0.9900 . ? 
C24B H24D 0.9900 . ? 
C25B H25C 0.9900 . ? 
C25B H25D 0.9900 . ? 
C21D C22D 1.48(4) . ? 
C21D H21E 0.9900 . ? 
C21D H21F 0.9900 . ? 
C22D C23D 1.50(4) . ? 
C22D H22E 0.9900 . ? 
C22D H22F 0.9900 . ? 
C23D C24D 1.82(3) . ? 
C23D H23E 0.9900 . ? 
C23D H23F 0.9900 . ? 
C24D C25D 1.18(4) . ? 
C24D H24E 0.9900 . ? 
C24D H24F 0.9900 . ? 
C25D H25E 0.9900 . ? 
C25D H25F 0.9900 . ? 
 
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 
O5A Ba1A O4A 79.11(19) . . ? 
O5A Ba1A O2A 137.82(19) . . ? 
O4A Ba1A O2A 141.4(2) . . ? 
O5A Ba1A O1A 72.24(18) . . ? 
O4A Ba1A O1A 149.72(19) . . ? 
O2A Ba1A O1A 68.85(18) . . ? 
O5A Ba1A O3A 149.82(18) . . ? 
O4A Ba1A O3A 71.43(19) . . ? 
O2A Ba1A O3A 70.28(18) . . ? 
O1A Ba1A O3A 137.89(18) . . ? 
O5A Ba1A I2A 83.06(13) . . ? 
O4A Ba1A I2A 90.36(13) . . ? 
O2A Ba1A I2A 85.10(13) . . ? 
O1A Ba1A I2A 95.63(12) . . ? 
O3A Ba1A I2A 90.60(13) . . ? 
O5A Ba1A I1A 92.04(13) . . ? 
O4A Ba1A I1A 88.07(13) . . ? 
O2A Ba1A I1A 99.04(13) . . ? 
O1A Ba1A I1A 83.44(12) . . ? 
O3A Ba1A I1A 93.33(13) . . ? 
I2A Ba1A I1A 175.059(19) . . ? 
C5A O1A C1A 111.6(6) . . ? 
C5A O1A Ba1A 124.1(5) . . ? 
C1A O1A Ba1A 112.7(4) . . ? 
C6A O2A C10A 104.1(11) . . ? 
C6A O2A C6C 14.5(12) . . ? 
C10A O2A C6C 116.9(10) . . ? 
C6A O2A Ba1A 143.2(10) . . ? 
C10A O2A Ba1A 110.7(5) . . ? 
C6C O2A Ba1A 132.2(9) . . ? 
C11A O3A C15C 112.0(7) . . ? 
C11A O3A Ba1A 128.1(5) . . ? 
C15C O3A Ba1A 116.4(5) . . ? 
C16A O4A C20A 109.5(6) . . ? 
C16A O4A Ba1A 121.9(5) . . ? 
C20A O4A Ba1A 123.4(5) . . ? 
C21A O5A C25A 112.9(7) . . ? 
C21A O5A Ba1A 129.3(5) . . ? 
C25A O5A Ba1A 117.8(5) . . ? 
O1A C1A C2A 111.5(7) . . ? 
O1A C1A H1AA 109.3 . . ? 
C2A C1A H1AA 109.3 . . ? 
O1A C1A H1AB 109.3 . . ? 
C2A C1A H1AB 109.3 . . ? 
H1AA C1A H1AB 108.0 . . ? 
C3A C2A C1A 110.0(7) . . ? 
C3A C2A H2AA 109.7 . . ? 
C1A C2A H2AA 109.7 . . ? 
C3A C2A H2AB 109.7 . . ? 
C1A C2A H2AB 109.7 . . ? 
H2AA C2A H2AB 108.2 . . ? 
C2A C3A C4A 110.1(6) . . ? 
C2A C3A H3AA 109.6 . . ? 
C4A C3A H3AA 109.6 . . ? 
C2A C3A H3AB 109.6 . . ? 
C4A C3A H3AB 109.6 . . ? 
H3AA C3A H3AB 108.2 . . ? 
C5A C4A C3A 109.7(7) . . ? 
C5A C4A H4AA 109.7 . . ? 
C3A C4A H4AA 109.7 . . ? 
C5A C4A H4AB 109.7 . . ? 
C3A C4A H4AB 109.7 . . ? 
H4AA C4A H4AB 108.2 . . ? 
O1A C5A C4A 112.0(7) . . ? 
O1A C5A H5AA 109.2 . . ? 
C4A C5A H5AA 109.2 . . ? 
O1A C5A H5AB 109.2 . . ? 
C4A C5A H5AB 109.2 . . ? 
H5AA C5A H5AB 107.9 . . ? 
O2A C6A C7A 111.5(16) . . ? 
O2A C6A H6AA 109.3 . . ? 
C7A C6A H6AA 109.3 . . ? 
O2A C6A H6AB 109.3 . . ? 
C7A C6A H6AB 109.3 . . ? 
H6AA C6A H6AB 108.0 . . ? 
C8A C7A C6A 113.5(18) . . ? 
C8A C7A H7AA 108.9 . . ? 
C6A C7A H7AA 108.9 . . ? 
C8A C7A H7AB 108.9 . . ? 
C6A C7A H7AB 108.9 . . ? 
H7AA C7A H7AB 107.7 . . ? 
C7C C6C O2A 111.3(15) . . ? 
C7C C6C H6CA 109.4 . . ? 
O2A C6C H6CA 109.4 . . ? 
C7C C6C H6CB 109.4 . . ? 
O2A C6C H6CB 109.4 . . ? 
H6CA C6C H6CB 108.0 . . ? 
C6C C7C C8A 107.4(16) . . ? 
C6C C7C H7CA 110.2 . . ? 
C8A C7C H7CA 110.2 . . ? 
C6C C7C H7CB 110.2 . . ? 
C8A C7C H7CB 110.2 . . ? 
H7CA C7C H7CB 108.5 . . ? 
C7A C8A C9A 110.9(12) . . ? 
C7A C8A C7C 7.2(13) . . ? 
C9A C8A C7C 107.2(10) . . ? 
C7A C8A H8AA 109.5 . . ? 
C9A C8A H8AA 109.5 . . ? 
C7C C8A H8AA 105.9 . . ? 
C7A C8A H8AB 109.5 . . ? 
C9A C8A H8AB 109.5 . . ? 
C7C C8A H8AB 116.6 . . ? 
H8AA C8A H8AB 108.0 . . ? 
C7A C8A H8AC 92.5 . . ? 
C9A C8A H8AC 100.1 . . ? 
C7C C8A H8AC 99.3 . . ? 
H8AA C8A H8AC 132.7 . . ? 
H8AB C8A H8AC 25.3 . . ? 
C7A C8A H8AD 119.9 . . ? 
C9A C8A H8AD 118.9 . . ? 
C7C C8A H8AD 119.0 . . ? 
H8AA C8A H8AD 23.9 . . ? 
H8AB C8A H8AD 84.2 . . ? 
H8AC C8A H8AD 109.0 . . ? 
C10A C9A C8A 112.4(9) . . ? 
C10A C9A H9AA 109.1 . . ? 
C8A C9A H9AA 109.1 . . ? 
C10A C9A H9AB 109.1 . . ? 
C8A C9A H9AB 109.1 . . ? 
H9AA C9A H9AB 107.8 . . ? 
O2A C10A C9A 110.9(8) . . ? 
O2A C10A H10A 109.5 . . ? 
C9A C10A H10A 109.5 . . ? 
O2A C10A H10B 109.5 . . ? 
C9A C10A H10B 109.5 . . ? 
H10A C10A H10B 108.1 . . ? 
C12A C11A O3A 117.5(13) . . ? 
C12A C11A C12C 14.1(14) . . ? 
O3A C11A C12C 106.9(11) . . ? 
C12A C11A H11A 107.9 . . ? 
O3A C11A H11A 107.9 . . ? 
C12C C11A H11A 121.5 . . ? 
C12A C11A H11B 107.9 . . ? 
O3A C11A H11B 107.9 . . ? 
C12C C11A H11B 104.7 . . ? 
H11A C11A H11B 107.2 . . ? 
C12A C11A H11C 108.7 . . ? 
O3A C11A H11C 113.2 . . ? 
C12C C11A H11C 107.4 . . ? 
H11A C11A H11C 100.0 . . ? 
H11B C11A H11C 7.6 . . ? 
C12A C11A H11D 107.7 . . ? 
O3A C11A H11D 100.7 . . ? 
C12C C11A H11D 120.5 . . ? 
H11A C11A H11D 9.1 . . ? 
H11B C11A H11D 115.3 . . ? 
H11C C11A H11D 108.3 . . ? 
C11A C12A C13A 114.6(17) . . ? 
C11A C12A H12A 108.6 . . ? 
C13A C12A H12A 108.6 . . ? 
C11A C12A H12B 108.6 . . ? 
C13A C12A H12B 108.6 . . ? 
H12A C12A H12B 107.6 . . ? 
C13A C12C C11A 105.8(14) . . ? 
C13A C12C H12C 110.6 . . ? 
C11A C12C H12C 110.6 . . ? 
C13A C12C H12D 110.6 . . ? 
C11A C12C H12D 110.6 . . ? 
H12C C12C H12D 108.7 . . ? 
C12C C13A C12A 15.5(12) . . ? 
C12C C13A C14A 107.2(11) . . ? 
C12A C13A C14A 113.2(11) . . ? 
C12C C13A H13A 98.9 . . ? 
C12A C13A H13A 108.9 . . ? 
C14A C13A H13A 108.9 . . ? 
C12C C13A H13B 124.1 . . ? 
C12A C13A H13B 108.9 . . ? 
C14A C13A H13B 108.9 . . ? 
H13A C13A H13B 107.7 . . ? 
C12C C13A H13C 110.8 . . ? 
C12A C13A H13C 117.0 . . ? 
C14A C13A H13C 116.3 . . ? 
H13A C13A H13C 18.5 . . ? 
H13B C13A H13C 89.2 . . ? 
C12C C13A H13D 111.4 . . ? 
C12A C13A H13D 96.0 . . ? 
C14A C13A H13D 102.2 . . ? 
H13A C13A H13D 127.1 . . ? 
H13B C13A H13D 19.8 . . ? 
H13C C13A H13D 108.7 . . ? 
C15C C14A C13A 107.5(9) . . ? 
C15C C14A H14A 110.2 . . ? 
C13A C14A H14A 110.2 . . ? 
C15C C14A H14B 110.2 . . ? 
C13A C14A H14B 110.2 . . ? 
H14A C14A H14B 108.5 . . ? 
C15C C14A H14C 109.2 . . ? 
C13A C14A H14C 113.0 . . ? 
H14A C14A H14C 2.8 . . ? 
H14B C14A H14C 106.7 . . ? 
C15C C14A H14D 116.0 . . ? 
C13A C14A H14D 102.5 . . ? 
H14A C14A H14D 110.1 . . ? 
H14B C14A H14D 8.1 . . ? 
H14C C14A H14D 108.6 . . ? 
O3A C15C C14A 111.8(8) . . ? 
O3A C15C H15C 109.3 . . ? 
C14A C15C H15C 109.3 . . ? 
O3A C15C H15D 109.3 . . ? 
C14A C15C H15D 109.3 . . ? 
H15C C15C H15D 107.9 . . ? 
O4A C16A C17A 111.1(8) . . ? 
O4A C16A H16A 109.4 . . ? 
C17A C16A H16A 109.4 . . ? 
O4A C16A H16B 109.4 . . ? 
C17A C16A H16B 109.4 . . ? 
H16A C16A H16B 108.0 . . ? 
C18A C17A C16A 110.4(8) . . ? 
C18A C17A H17A 109.6 . . ? 
C16A C17A H17A 109.6 . . ? 
C18A C17A H17B 109.6 . . ? 
C16A C17A H17B 109.6 . . ? 
H17A C17A H17B 108.1 . . ? 
C17A C18A C19A 109.7(7) . . ? 
C17A C18A H18A 109.7 . . ? 
C19A C18A H18A 109.7 . . ? 
C17A C18A H18B 109.7 . . ? 
C19A C18A H18B 109.7 . . ? 
H18A C18A H18B 108.2 . . ? 
C20A C19A C18A 110.7(8) . . ? 
C20A C19A H19A 109.5 . . ? 
C18A C19A H19A 109.5 . . ? 
C20A C19A H19B 109.5 . . ? 
C18A C19A H19B 109.5 . . ? 
H19A C19A H19B 108.1 . . ? 
O4A C20A C19A 111.5(7) . . ? 
O4A C20A H20A 109.3 . . ? 
C19A C20A H20A 109.3 . . ? 
O4A C20A H20B 109.3 . . ? 
C19A C20A H20B 109.3 . . ? 
H20A C20A H20B 108.0 . . ? 
O5A C21A C22A 111.7(8) . . ? 
O5A C21A H21A 109.3 . . ? 
C22A C21A H21A 109.3 . . ? 
O5A C21A H21B 109.3 . . ? 
C22A C21A H21B 109.3 . . ? 
H21A C21A H21B 107.9 . . ? 
C21A C22A C23A 110.3(8) . . ? 
C21A C22A H22A 109.6 . . ? 
C23A C22A H22A 109.6 . . ? 
C21A C22A H22B 109.6 . . ? 
C23A C22A H22B 109.6 . . ? 
H22A C22A H22B 108.1 . . ? 
C24A C23A C22A 109.7(8) . . ? 
C24A C23A H23A 109.7 . . ? 
C22A C23A H23A 109.7 . . ? 
C24A C23A H23B 109.7 . . ? 
C22A C23A H23B 109.7 . . ? 
H23A C23A H23B 108.2 . . ? 
C25A C24A C23A 111.8(8) . . ? 
C25A C24A H24A 109.3 . . ? 
C23A C24A H24A 109.2 . . ? 
C25A C24A H24B 109.3 . . ? 
C23A C24A H24B 109.3 . . ? 
H24A C24A H24B 107.9 . . ? 
O5A C25A C24A 109.7(8) . . ? 
O5A C25A H25A 109.7 . . ? 
C24A C25A H25A 109.7 . . ? 
O5A C25A H25B 109.7 . . ? 
C24A C25A H25B 109.7 . . ? 
H25A C25A H25B 108.2 . . ? 
O2B Ba1B O5B 145.3(2) . . ? 
O2B Ba1B O4B 139.16(18) . . ? 
O5B Ba1B O4B 73.2(2) . . ? 
O2B Ba1B O3B 72.62(17) . . ? 
O5B Ba1B O3B 142.1(2) . . ? 
O4B Ba1B O3B 70.23(19) . . ? 
O2B Ba1B O1B 76.40(19) . . ? 
O5B Ba1B O1B 69.5(2) . . ? 
O4B Ba1B O1B 142.1(2) . . ? 
O3B Ba1B O1B 147.63(19) . . ? 
O2B Ba1B I2B 82.69(13) . . ? 
O5B Ba1B I2B 90.93(15) . . ? 
O4B Ba1B I2B 84.54(14) . . ? 
O3B Ba1B I2B 95.50(12) . . ? 
O1B Ba1B I2B 89.64(15) . . ? 
O2B Ba1B I1B 93.68(13) . . ? 
O5B Ba1B I1B 91.76(15) . . ? 
O4B Ba1B I1B 98.62(14) . . ? 
O3B Ba1B I1B 83.89(12) . . ? 
O1B Ba1B I1B 88.98(15) . . ? 
I2B Ba1B I1B 176.33(2) . . ? 
C1B O1B C5B 111.0(7) . . ? 
C1B O1B Ba1B 121.6(5) . . ? 
C5B O1B Ba1B 120.3(6) . . ? 
C10B O2B C6B 112.2(7) . . ? 
C10B O2B Ba1B 120.7(5) . . ? 
C6B O2B Ba1B 127.1(5) . . ? 
C15B O3B C11B 112.3(6) . . ? 
C15B O3B Ba1B 115.7(4) . . ? 
C11B O3B Ba1B 120.9(4) . . ? 
C20B O4B C16D 97.0(16) . . ? 
C20B O4B C16B 111.4(12) . . ? 
C16D O4B C16B 15.9(13) . . ? 
C20B O4B C20D 17.0(12) . . ? 
C16D O4B C20D 107.3(16) . . ? 
C16B O4B C20D 119.5(12) . . ? 
C20B O4B Ba1B 118.6(9) . . ? 
C16D O4B Ba1B 139.6(12) . . ? 
C16B O4B Ba1B 128.4(7) . . ? 
C20D O4B Ba1B 112.0(10) . . ? 
C21D O5B C25D 113.8(16) . . ? 
C21D O5B C25B 107.1(11) . . ? 
C25D O5B C25B 24.4(13) . . ? 
C21D O5B C21B 20.0(12) . . ? 
C25D O5B C21B 108.0(18) . . ? 
C25B O5B C21B 110.2(15) . . ? 
C21D O5B Ba1B 122.4(8) . . ? 
C25D O5B Ba1B 123.7(14) . . ? 
C25B O5B Ba1B 126.3(8) . . ? 
C21B O5B Ba1B 123.5(13) . . ? 
O1B C1B C2B 111.4(9) . . ? 
O1B C1B H1BA 109.3 . . ? 
C2B C1B H1BA 109.3 . . ? 
O1B C1B H1BB 109.3 . . ? 
C2B C1B H1BB 109.3 . . ? 
H1BA C1B H1BB 108.0 . . ? 
C3B C2B C1B 110.4(10) . . ? 
C3B C2B H2BA 109.6 . . ? 
C1B C2B H2BA 109.6 . . ? 
C3B C2B H2BB 109.6 . . ? 
C1B C2B H2BB 109.6 . . ? 
H2BA C2B H2BB 108.1 . . ? 
C2B C3B C4B 110.8(8) . . ? 
C2B C3B H3BA 109.5 . . ? 
C4B C3B H3BA 109.5 . . ? 
C2B C3B H3BB 109.5 . . ? 
C4B C3B H3BB 109.5 . . ? 
H3BA C3B H3BB 108.1 . . ? 
C5B C4B C3B 110.0(9) . . ? 
C5B C4B H4BA 109.7 . . ? 
C3B C4B H4BA 109.7 . . ? 
C5B C4B H4BB 109.7 . . ? 
C3B C4B H4BB 109.7 . . ? 
H4BA C4B H4BB 108.2 . . ? 
O1B C5B C4B 109.0(9) . . ? 
O1B C5B H5BA 109.9 . . ? 
C4B C5B H5BA 109.9 . . ? 
O1B C5B H5BB 109.9 . . ? 
C4B C5B H5BB 109.9 . . ? 
H5BA C5B H5BB 108.3 . . ? 
O2B C6B C7B 112.5(7) . . ? 
O2B C6B H6BA 109.1 . . ? 
C7B C6B H6BA 109.1 . . ? 
O2B C6B H6BB 109.1 . . ? 
C7B C6B H6BB 109.1 . . ? 
H6BA C6B H6BB 107.8 . . ? 
C6B C7B C8B 109.5(8) . . ? 
C6B C7B H7BA 109.8 . . ? 
C8B C7B H7BA 109.8 . . ? 
C6B C7B H7BB 109.8 . . ? 
C8B C7B H7BB 109.8 . . ? 
H7BA C7B H7BB 108.2 . . ? 
C9B C8B C7B 109.8(8) . . ? 
C9B C8B H8BA 109.7 . . ? 
C7B C8B H8BA 109.7 . . ? 
C9B C8B H8BB 109.7 . . ? 
C7B C8B H8BB 109.7 . . ? 
H8BA C8B H8BB 108.2 . . ? 
C8B C9B C10B 110.5(8) . . ? 
C8B C9B H9BA 109.5 . . ? 
C10B C9B H9BA 109.5 . . ? 
C8B C9B H9BB 109.5 . . ? 
C10B C9B H9BB 109.5 . . ? 
H9BA C9B H9BB 108.1 . . ? 
O2B C10B C9B 111.9(8) . . ? 
O2B C10B H10C 109.2 . . ? 
C9B C10B H10C 109.2 . . ? 
O2B C10B H10D 109.2 . . ? 
C9B C10B H10D 109.2 . . ? 
H10C C10B H10D 107.9 . . ? 
O3B C11B C12B 109.2(7) . . ? 
O3B C11B H11E 109.8 . . ? 
C12B C11B H11E 109.8 . . ? 
O3B C11B H11F 109.8 . . ? 
C12B C11B H11F 109.8 . . ? 
H11E C11B H11F 108.3 . . ? 
C13B C12B C11B 111.8(8) . . ? 
C13B C12B H12E 109.2 . . ? 
C11B C12B H12E 109.2 . . ? 
C13B C12B H12F 109.2 . . ? 
C11B C12B H12F 109.2 . . ? 
H12E C12B H12F 107.9 . . ? 
C12B C13B C14B 108.7(7) . . ? 
C12B C13B H13E 109.9 . . ? 
C14B C13B H13E 109.9 . . ? 
C12B C13B H13F 109.9 . . ? 
C14B C13B H13F 109.9 . . ? 
H13E C13B H13F 108.3 . . ? 
C15B C14B C13B 111.2(7) . . ? 
C15B C14B H14E 109.4 . . ? 
C13B C14B H14E 109.4 . . ? 
C15B C14B H14F 109.4 . . ? 
C13B C14B H14F 109.4 . . ? 
H14E C14B H14F 108.0 . . ? 
O3B C15B C14B 110.8(7) . . ? 
O3B C15B H15E 109.5 . . ? 
C14B C15B H15E 109.5 . . ? 
O3B C15B H15F 109.5 . . ? 
C14B C15B H15F 109.5 . . ? 
H15E C15B H15F 108.1 . . ? 
O4B C16B C17B 110.2(13) . . ? 
O4B C16B H16C 109.6 . . ? 
C17B C16B H16C 109.6 . . ? 
O4B C16B H16D 109.6 . . ? 
C17B C16B H16D 109.6 . . ? 
H16C C16B H16D 108.1 . . ? 
C16B C17B C18B 107.5(15) . . ? 
C16B C17B H17C 110.2 . . ? 
C18B C17B H17C 110.2 . . ? 
C16B C17B H17D 110.2 . . ? 
C18B C17B H17D 110.2 . . ? 
H17C C17B H17D 108.5 . . ? 
O4B C16D C17D 112(2) . . ? 
O4B C16D H16E 109.2 . . ? 
C17D C16D H16E 109.2 . . ? 
O4B C16D H16F 109.2 . . ? 
C17D C16D H16F 109.2 . . ? 
H16E C16D H16F 107.9 . . ? 
C18B C17D C16D 114(2) . . ? 
C18B C17D H17E 108.8 . . ? 
C16D C17D H17E 108.8 . . ? 
C18B C17D H17F 108.8 . . ? 
C16D C17D H17F 108.8 . . ? 
H17E C17D H17F 107.7 . . ? 
C17D C18B C19B 109.8(14) . . ? 
C17D C18B C17B 11.0(15) . . ? 
C19B C18B C17B 109.3(11) . . ? 
C17D C18B H18C 118.7 . . ? 
C19B C18B H18C 109.8 . . ? 
C17B C18B H18C 109.8 . . ? 
C17D C18B H18D 99.9 . . ? 
C19B C18B H18D 109.8 . . ? 
C17B C18B H18D 109.8 . . ? 
H18C C18B H18D 108.3 . . ? 
C17D C18B H18E 120.3 . . ? 
C19B C18B H18E 100.8 . . ? 
C17B C18B H18E 130.1 . . ? 
H18C C18B H18E 95.4 . . ? 
H18D C18B H18E 20.4 . . ? 
C17D C18B H18F 102.2 . . ? 
C19B C18B H18F 116.1 . . ? 
C17B C18B H18F 93.0 . . ? 
H18C C18B H18F 16.9 . . ? 
H18D C18B H18F 117.3 . . ? 
H18E C18B H18F 108.5 . . ? 
C20D C19B C18B 117.7(14) . . ? 
C20D C19B C20B 14.4(13) . . ? 
C18B C19B C20B 104.0(11) . . ? 
C20D C19B H19C 107.5 . . ? 
C18B C19B H19C 111.0 . . ? 
C20B C19B H19C 111.0 . . ? 
C20D C19B H19D 100.1 . . ? 
C18B C19B H19D 110.9 . . ? 
C20B C19B H19D 110.9 . . ? 
H19C C19B H19D 109.0 . . ? 
C20D C19B H19E 118.6 . . ? 
C18B C19B H19E 97.5 . . ? 
C20B C19B H19E 128.5 . . ? 
H19C C19B H19E 103.6 . . ? 
H19D C19B H19E 18.7 . . ? 
C20D C19B H19F 104.1 . . ? 
C18B C19B H19F 111.9 . . ? 
C20B C19B H19F 107.3 . . ? 
H19C C19B H19F 3.7 . . ? 
H19D C19B H19F 111.5 . . ? 
H19E C19B H19F 106.9 . . ? 
O4B C20B C19B 106.2(13) . . ? 
O4B C20B H20C 110.5 . . ? 
C19B C20B H20C 110.5 . . ? 
O4B C20B H20D 110.5 . . ? 
C19B C20B H20D 110.5 . . ? 
H20C C20B H20D 108.7 . . ? 
C19B C20D O4B 110.8(16) . . ? 
C19B C20D H20E 109.5 . . ? 
O4B C20D H20E 109.5 . . ? 
C19B C20D H20F 109.5 . . ? 
O4B C20D H20F 109.5 . . ? 
H20E C20D H20F 108.1 . . ? 
C22B C21B O5B 116(3) . . ? 
C22B C21B H21C 108.3 . . ? 
O5B C21B H21C 108.3 . . ? 
C22B C21B H21D 108.4 . . ? 
O5B C21B H21D 108.3 . . ? 
H21C C21B H21D 107.4 . . ? 
C21B C22B C23B 118(3) . . ? 
C21B C22B H22C 107.7 . . ? 
C23B C22B H22C 107.8 . . ? 
C21B C22B H22D 108.0 . . ? 
C23B C22B H22D 108.0 . . ? 
H22C C22B H22D 107.2 . . ? 
C24B C23B C22B 100(3) . . ? 
C24B C23B H23C 111.8 . . ? 
C22B C23B H23C 111.8 . . ? 
C24B C23B H23D 111.8 . . ? 
C22B C23B H23D 111.9 . . ? 
H23C C23B H23D 109.5 . . ? 
C23B C24B C25B 116(3) . . ? 
C23B C24B H24C 108.2 . . ? 
C25B C24B H24C 108.2 . . ? 
C23B C24B H24D 108.2 . . ? 
C25B C24B H24D 108.2 . . ? 
H24C C24B H24D 107.3 . . ? 
O5B C25B C24B 97.2(16) . . ? 
O5B C25B H25C 112.3 . . ? 
C24B C25B H25C 112.3 . . ? 
O5B C25B H25D 112.3 . . ? 
C24B C25B H25D 112.3 . . ? 
H25C C25B H25D 109.9 . . ? 
O5B C21D C22D 112.3(18) . . ? 
O5B C21D H21E 109.1 . . ? 
C22D C21D H21E 109.3 . . ? 
O5B C21D H21F 109.1 . . ? 
C22D C21D H21F 109.0 . . ? 
H21E C21D H21F 107.8 . . ? 
C21D C22D C23D 112(2) . . ? 
C21D C22D H22E 109.0 . . ? 
C23D C22D H22E 109.0 . . ? 
C21D C22D H22F 109.3 . . ? 
C23D C22D H22F 109.3 . . ? 
H22E C22D H22F 107.8 . . ? 
C22D C23D C24D 111(2) . . ? 
C22D C23D H23E 109.5 . . ? 
C24D C23D H23E 109.4 . . ? 
C22D C23D H23F 109.2 . . ? 
C24D C23D H23F 109.3 . . ? 
H23E C23D H23F 108.0 . . ? 
C25D C24D C23D 107(2) . . ? 
C25D C24D H24E 110.3 . . ? 
C23D C24D H24E 110.3 . . ? 
C25D C24D H24F 110.3 . . ? 
C23D C24D H24F 110.3 . . ? 
H24E C24D H24F 108.6 . . ? 
C24D C25D O5B 136(3) . . ? 
C24D C25D H25E 103.1 . . ? 
O5B C25D H25E 103.1 . . ? 
C24D C25D H25F 103.1 . . ? 
O5B C25D H25F 103.1 . . ? 
H25E C25D H25F 105.1 . . ? 
 
_diffrn_measured_fraction_theta_max    0.971 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.971 
_refine_diff_density_max    2.636 
_refine_diff_density_min   -0.827 
_refine_diff_density_rms    0.153

#=== END

 
data_FO5205 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C25 H25 B P2'
_chemical_formula_sum             'C25 H25 B P2' 
_chemical_formula_weight          398.20 
 
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P -1'
_symmetry_space_group_name_Hall   '-P  1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.7745(3) 
_cell_length_b                    12.4549(5) 
_cell_length_c                    20.2138(9) 
_cell_angle_alpha                 107.125(2) 
_cell_angle_beta                  91.219(2) 
_cell_angle_gamma                 109.078(2) 
_cell_volume                      2203.67(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     12631 
_cell_measurement_theta_min       2.95
_cell_measurement_theta_max       27.54
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.06 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.200 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              840 
_exptl_absorpt_coefficient_mu     0.205 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
? 
 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   KappaCCD 
_diffrn_measurement_method        'phi- + omega-scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             12631 
_diffrn_reflns_av_R_equivalents   0.0303 
_diffrn_reflns_av_sigmaI/netI     0.0452 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.95 
_diffrn_reflns_theta_max          27.54 
_reflns_number_total              9572 
_reflns_number_gt                 8074 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        COLLECT 
_computing_cell_refinement        DENZO
_computing_data_reduction         DENZO
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     SHELXTL/PC 
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0742P)²+4.3870P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9572 
_refine_ls_number_parameters      705 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0896 
_refine_ls_R_factor_gt            0.0738 
_refine_ls_wR_factor_ref          0.1983 
_refine_ls_wR_factor_gt           0.1841 
_refine_ls_goodness_of_fit_ref    1.166 
_refine_ls_restrained_S_all       1.166 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 
B1A B -0.2903(5) 0.7032(4) 0.0233(2) 0.0337(8) Uani 1 1 d . . . 
H3BA H -0.194(4) 0.679(4) 0.007(2) 0.034(10) Uiso 1 1 d . . . 
H2BA H -0.264(5) 0.794(4) 0.061(3) 0.052(13) Uiso 1 1 d . . . 
H1BA H -0.368(5) 0.630(5) 0.040(3) 0.059(14) Uiso 1 1 d . . . 
P1A P -0.40720(9) 0.69791(7) -0.05570(4) 0.02306(19) Uani 1 1 d . . . 
P2A P -0.31166(9) 0.52673(7) -0.17093(4) 0.02395(19) Uani 1 1 d . . . 
C1A C -0.4664(4) 0.5535(3) -0.12477(17) 0.0246(6) Uani 1 1 d . . . 
H1AB H -0.548(4) 0.546(4) -0.157(2) 0.032(10) Uiso 1 1 d . . . 
H1AA H -0.497(5) 0.498(4) -0.101(2) 0.038(11) Uiso 1 1 d . . . 
C2A C -0.5749(4) 0.7227(3) -0.03268(16) 0.0255(6) Uani 1 1 d . . . 
C3A C -0.5687(4) 0.8398(3) 0.00294(19) 0.0322(7) Uani 1 1 d . . . 
H3A H -0.478(5) 0.898(4) 0.013(2) 0.034(10) Uiso 1 1 d . . . 
C4A C -0.6935(4) 0.8622(4) 0.0243(2) 0.0377(8) Uani 1 1 d . . . 
H4A H -0.690(4) 0.941(4) 0.049(2) 0.034(11) Uiso 1 1 d . . . 
C5A C -0.8253(4) 0.7682(4) 0.0106(2) 0.0365(8) Uani 1 1 d . . . 
H5A H -0.916(5) 0.782(4) 0.019(2) 0.034(10) Uiso 1 1 d . . . 
C6A C -0.8327(4) 0.6521(4) -0.02350(19) 0.0355(8) Uani 1 1 d . . . 
H6A H -0.928(5) 0.589(4) -0.035(2) 0.048(13) Uiso 1 1 d . . . 
C7A C -0.7072(4) 0.6297(3) -0.04431(18) 0.0304(7) Uani 1 1 d . . . 
H7A H -0.717(4) 0.550(4) -0.067(2) 0.035(11) Uiso 1 1 d . . . 
C8A C -0.3162(4) 0.8079(3) -0.09732(16) 0.0247(6) Uani 1 1 d . . . 
C9A C -0.3896(4) 0.8248(3) -0.15077(17) 0.0270(7) Uani 1 1 d . . . 
H9A H -0.493(4) 0.783(3) -0.164(2) 0.026(9) Uiso 1 1 d . . . 
C10A C -0.3147(4) 0.9033(3) -0.18564(19) 0.0339(8) Uani 1 1 d . . . 
H10A H -0.366(5) 0.914(4) -0.221(2) 0.041(12) Uiso 1 1 d . . . 
C11A C -0.1668(4) 0.9646(3) -0.16652(19) 0.0357(8) Uani 1 1 d . . . 
H11A H -0.115(5) 1.021(4) -0.191(2) 0.043(12) Uiso 1 1 d . . . 
C12A C -0.0919(4) 0.9499(3) -0.1127(2) 0.0342(8) Uani 1 1 d . . . 
H12A H 0.019(4) 0.989(4) -0.098(2) 0.032(10) Uiso 1 1 d . . . 
C13A C -0.1663(4) 0.8705(3) -0.07841(18) 0.0299(7) Uani 1 1 d . . . 
H13A H -0.116(5) 0.859(4) -0.040(2) 0.038(11) Uiso 1 1 d . . . 
C14A C -0.3969(3) 0.3642(3) -0.21343(17) 0.0264(6) Uani 1 1 d . . . 
C15A C -0.4102(4) 0.2904(3) -0.1715(2) 0.0335(7) Uani 1 1 d . . . 
H15A H -0.381(5) 0.328(4) -0.123(2) 0.038(11) Uiso 1 1 d . . . 
C16A C -0.4635(5) 0.1672(4) -0.2002(2) 0.0413(9) Uani 1 1 d . . . 
H16A H -0.474(5) 0.119(4) -0.169(3) 0.049(13) Uiso 1 1 d . . . 
C17A C -0.5045(4) 0.1139(3) -0.2715(2) 0.0410(9) Uani 1 1 d . . . 
H17A H -0.544(4) 0.024(4) -0.289(2) 0.036(11) Uiso 1 1 d . . . 
C18A C -0.4944(4) 0.1849(3) -0.3136(2) 0.0374(8) Uani 1 1 d . . . 
H18A H -0.529(4) 0.148(4) -0.364(2) 0.033(10) Uiso 1 1 d . . . 
C19A C -0.4397(4) 0.3096(3) -0.28537(19) 0.0303(7) Uani 1 1 d . . . 
H19A H -0.437(4) 0.359(4) -0.314(2) 0.032(10) Uiso 1 1 d . . . 
C20A C -0.3192(4) 0.5865(3) -0.24318(16) 0.0247(6) Uani 1 1 d . . . 
C21A C -0.4479(4) 0.5698(3) -0.28248(17) 0.0273(7) Uani 1 1 d . . . 
H21A H -0.542(5) 0.532(4) -0.272(2) 0.036(11) Uiso 1 1 d . . . 
C22A C -0.4429(4) 0.6153(3) -0.33783(18) 0.0312(7) Uani 1 1 d . . . 
H22A H -0.530(5) 0.605(4) -0.365(2) 0.046(12) Uiso 1 1 d . . . 
C23A C -0.3099(4) 0.6757(3) -0.35519(19) 0.0346(8) Uani 1 1 d . . . 
H23A H -0.304(5) 0.702(4) -0.399(3) 0.054(14) Uiso 1 1 d . . . 
C24A C -0.1821(4) 0.6933(3) -0.3161(2) 0.0336(8) Uani 1 1 d . . . 
H24A H -0.095(5) 0.731(4) -0.329(2) 0.035(11) Uiso 1 1 d . . . 
C25A C -0.1867(4) 0.6499(3) -0.25977(18) 0.0278(7) Uani 1 1 d . . . 
H25A H -0.101(4) 0.661(3) -0.236(2) 0.028(10) Uiso 1 1 d . . . 
B1B B 0.0447(5) 0.3157(4) -0.5188(2) 0.0356(9) Uani 1 1 d . . . 
H3BB H 0.030(5) 0.393(4) -0.533(2) 0.046(12) Uiso 1 1 d . . . 
H2BB H 0.165(5) 0.325(4) -0.496(3) 0.056(14) Uiso 1 1 d . . . 
H1BB H -0.008(5) 0.221(4) -0.564(3) 0.052(13) Uiso 1 1 d . . . 
P1B P -0.07483(9) 0.30217(7) -0.44537(4) 0.02474(19) Uani 1 1 d . . . 
P2B P 0.15744(9) 0.48020(8) -0.32595(5) 0.0271(2) Uani 1 1 d . . . 
C1B C -0.0284(4) 0.4389(3) -0.37223(17) 0.0251(6) Uani 1 1 d . . . 
H1C1 H -0.103(5) 0.431(4) -0.339(2) 0.046(12) Uiso 1 1 d . . . 
H2C1 H -0.034(5) 0.497(4) -0.393(3) 0.046(12) Uiso 1 1 d . . . 
C2B C -0.0665(4) 0.1870(3) -0.40879(16) 0.0269(7) Uani 1 1 d . . . 
C3B C 0.0365(5) 0.1334(4) -0.4262(2) 0.0365(8) Uani 1 1 d . . . 
H3B H 0.103(5) 0.158(4) -0.459(2) 0.045(12) Uiso 1 1 d . . . 
C4B C 0.0459(5) 0.0480(4) -0.3963(2) 0.0449(10) Uani 1 1 d . . . 
H4B H 0.116(5) 0.010(4) -0.408(3) 0.053(14) Uiso 1 1 d . . . 
C5B C -0.0468(5) 0.0173(4) -0.3493(2) 0.0408(9) Uani 1 1 d . . . 
H5B H -0.039(5) -0.041(5) -0.330(3) 0.056(14) Uiso 1 1 d . . . 
C6B C -0.1502(4) 0.0710(3) -0.3316(2) 0.0364(8) Uani 1 1 d . . . 
H6B H -0.220(5) 0.045(4) -0.298(3) 0.052(13) Uiso 1 1 d . . . 
C7B C -0.1596(4) 0.1559(3) -0.36084(19) 0.0319(7) Uani 1 1 d . . . 
H7B H -0.231(5) 0.188(4) -0.351(2) 0.040(11) Uiso 1 1 d . . . 
C8B C -0.2674(4) 0.2637(3) -0.47359(16) 0.0263(6) Uani 1 1 d . . . 
C9B C -0.3377(4) 0.3468(3) -0.4569(2) 0.0369(8) Uani 1 1 d . . . 
H9B H -0.282(5) 0.434(5) -0.430(3) 0.054(14) Uiso 1 1 d . . . 
C10B C -0.4857(5) 0.3136(4) -0.4788(2) 0.0441(10) Uani 1 1 d . . . 
H10B H -0.535(4) 0.372(4) -0.467(2) 0.033(10) Uiso 1 1 d . . . 
C11B C -0.5632(4) 0.1969(4) -0.5198(2) 0.0387(8) Uani 1 1 d . . . 
H11B H -0.665(5) 0.165(4) -0.531(2) 0.032(10) Uiso 1 1 d . . . 
C12B C -0.4939(5) 0.1144(4) -0.5386(2) 0.0400(9) Uani 1 1 d . . . 
H12B H -0.546(5) 0.038(4) -0.563(2) 0.044(12) Uiso 1 1 d . . . 
C13B C -0.3469(4) 0.1469(3) -0.5157(2) 0.0373(8) Uani 1 1 d . . . 
H13B H -0.299(5) 0.089(4) -0.530(2) 0.038(11) Uiso 1 1 d . . . 
C14B C 0.1164(4) 0.4071(3) -0.25892(17) 0.0278(7) Uani 1 1 d . . . 
C15B C 0.1983(4) 0.3375(3) -0.2513(2) 0.0315(7) Uani 1 1 d . . . 
H15B H 0.275(4) 0.327(4) -0.282(2) 0.032(10) Uiso 1 1 d . . . 
C16B C 0.1754(4) 0.2798(3) -0.2012(2) 0.0366(8) Uani 1 1 d . . . 
H16B H 0.234(6) 0.233(5) -0.194(3) 0.069(16) Uiso 1 1 d . . . 
C17B C 0.0678(4) 0.2891(3) -0.15889(19) 0.0354(8) Uani 1 1 d . . . 
H17B H 0.054(5) 0.247(4) -0.126(2) 0.042(12) Uiso 1 1 d . . . 
C18B C -0.0164(4) 0.3563(3) -0.16600(19) 0.0353(8) Uani 1 1 d . . . 
H18B H -0.096(5) 0.361(4) -0.140(3) 0.055(14) Uiso 1 1 d . . . 
C19B C 0.0075(4) 0.4155(3) -0.21561(18) 0.0317(7) Uani 1 1 d . . . 
H19B H -0.052(4) 0.467(4) -0.219(2) 0.030(10) Uiso 1 1 d . . . 
C20B C 0.1864(4) 0.6382(3) -0.27839(19) 0.0301(7) Uani 1 1 d . . . 
C21B C 0.2019(4) 0.6875(4) -0.2059(2) 0.0342(8) Uani 1 1 d . . . 
H21B H 0.193(4) 0.634(3) -0.178(2) 0.025(9) Uiso 1 1 d . . . 
C22B C 0.2236(4) 0.8085(4) -0.1752(2) 0.0419(9) Uani 1 1 d . . . 
H22B H 0.233(5) 0.837(4) -0.122(3) 0.046(12) Uiso 1 1 d . . . 
C23B C 0.2302(5) 0.8815(4) -0.2157(3) 0.0482(10) Uani 1 1 d . . . 
H23B H 0.239(5) 0.965(4) -0.193(2) 0.042(12) Uiso 1 1 d . . . 
C24B C 0.2176(5) 0.8345(4) -0.2875(3) 0.0469(10) Uani 1 1 d . . . 
H24B H 0.229(6) 0.888(5) -0.319(3) 0.067(16) Uiso 1 1 d . . . 
C25B C 0.1982(4) 0.7141(3) -0.3188(2) 0.0377(8) Uani 1 1 d . . . 
H25B H 0.188(4) 0.677(4) -0.371(2) 0.032(10) Uiso 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
B1A P1A 1.915(4) . ? 
B1A H3BA 1.10(4) . ? 
B1A H2BA 1.10(5) . ? 
B1A H1BA 1.13(5) . ? 
P1A C2A 1.810(3) . ? 
P1A C8A 1.814(3) . ? 
P1A C1A 1.823(3) . ? 
P2A C20A 1.834(3) . ? 
P2A C14A 1.836(3) . ? 
P2A C1A 1.864(3) . ? 
C1A H1AB 0.98(4) . ? 
C1A H1AA 0.93(5) . ? 
C2A C7A 1.384(5) . ? 
C2A C3A 1.404(5) . ? 
C3A C4A 1.387(5) . ? 
C3A H3A 0.92(4) . ? 
C4A C5A 1.384(6) . ? 
C4A H4A 0.95(4) . ? 
C5A C6A 1.383(5) . ? 
C5A H5A 0.97(4) . ? 
C6A C7A 1.392(5) . ? 
C6A H6A 0.97(5) . ? 
C7A H7A 0.93(4) . ? 
C8A C9A 1.388(5) . ? 
C8A C13A 1.398(5) . ? 
C9A C10A 1.396(5) . ? 
C9A H9A 0.96(4) . ? 
C10A C11A 1.379(6) . ? 
C10A H10A 0.93(5) . ? 
C11A C12A 1.388(6) . ? 
C11A H11A 1.00(5) . ? 
C12A C13A 1.394(5) . ? 
C12A H12A 1.02(4) . ? 
C13A H13A 0.99(4) . ? 
C14A C19A 1.399(5) . ? 
C14A C15A 1.402(5) . ? 
C15A C16A 1.380(5) . ? 
C15A H15A 0.95(5) . ? 
C16A C17A 1.383(6) . ? 
C16A H16A 0.97(5) . ? 
C17A C18A 1.382(6) . ? 
C17A H17A 1.00(4) . ? 
C18A C19A 1.395(5) . ? 
C18A H18A 0.99(4) . ? 
C19A H19A 0.96(4) . ? 
C20A C25A 1.386(5) . ? 
C20A C21A 1.395(5) . ? 
C21A C22A 1.390(5) . ? 
C21A H21A 0.95(4) . ? 
C22A C23A 1.384(5) . ? 
C22A H22A 0.96(5) . ? 
C23A C24A 1.382(5) . ? 
C23A H23A 1.02(5) . ? 
C24A C25A 1.393(5) . ? 
C24A H24A 0.91(4) . ? 
C25A H25A 0.91(4) . ? 
B1B P1B 1.920(4) . ? 
B1B H3BB 1.13(5) . ? 
B1B H2BB 1.21(5) . ? 
B1B H1BB 1.20(5) . ? 
P1B C1B 1.810(3) . ? 
P1B C8B 1.817(3) . ? 
P1B C2B 1.819(3) . ? 
P2B C14B 1.827(3) . ? 
P2B C20B 1.840(4) . ? 
P2B C1B 1.863(3) . ? 
C1B H1C1 1.01(5) . ? 
C1B H2C1 0.95(5) . ? 
C2B C3B 1.378(5) . ? 
C2B C7B 1.395(5) . ? 
C3B C4B 1.395(5) . ? 
C3B H3B 0.98(5) . ? 
C4B C5B 1.376(6) . ? 
C4B H4B 0.95(5) . ? 
C5B C6B 1.383(6) . ? 
C5B H5B 0.95(5) . ? 
C6B C7B 1.380(5) . ? 
C6B H6B 1.02(5) . ? 
C7B H7B 0.91(4) . ? 
C8B C9B 1.389(5) . ? 
C8B C13B 1.396(5) . ? 
C9B C10B 1.391(5) . ? 
C9B H9B 1.01(5) . ? 
C10B C11B 1.384(6) . ? 
C10B H10B 0.98(4) . ? 
C11B C12B 1.377(6) . ? 
C11B H11B 0.94(4) . ? 
C12B C13B 1.387(6) . ? 
C12B H12B 0.90(5) . ? 
C13B H13B 0.96(4) . ? 
C14B C15B 1.395(5) . ? 
C14B C19B 1.403(5) . ? 
C15B C16B 1.386(5) . ? 
C15B H15B 1.00(4) . ? 
C16B C17B 1.383(6) . ? 
C16B H16B 0.98(6) . ? 
C17B C18B 1.384(6) . ? 
C17B H17B 0.96(5) . ? 
C18B C19B 1.392(5) . ? 
C18B H18B 0.95(5) . ? 
C19B H19B 1.01(4) . ? 
C20B C21B 1.396(5) . ? 
C20B C25B 1.401(5) . ? 
C21B C22B 1.392(6) . ? 
C21B H21B 0.98(4) . ? 
C22B C23B 1.380(6) . ? 
C22B H22B 1.02(5) . ? 
C23B C24B 1.380(7) . ? 
C23B H23B 0.97(5) . ? 
C24B C25B 1.392(6) . ? 
C24B H24B 1.03(6) . ? 
C25B H25B 1.00(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 
P1A B1A H3BA 111(2) . . ? 
P1A B1A H2BA 106(3) . . ? 
H3BA B1A H2BA 115(3) . . ? 
P1A B1A H1BA 101(3) . . ? 
H3BA B1A H1BA 109(3) . . ? 
H2BA B1A H1BA 114(4) . . ? 
C2A P1A C8A 106.50(15) . . ? 
C2A P1A C1A 104.59(15) . . ? 
C8A P1A C1A 105.57(15) . . ? 
C2A P1A B1A 112.02(17) . . ? 
C8A P1A B1A 113.82(17) . . ? 
C1A P1A B1A 113.61(18) . . ? 
C20A P2A C14A 102.79(15) . . ? 
C20A P2A C1A 102.39(15) . . ? 
C14A P2A C1A 98.36(14) . . ? 
P1A C1A P2A 111.68(17) . . ? 
P1A C1A H1AB 111(2) . . ? 
P2A C1A H1AB 112(2) . . ? 
P1A C1A H1AA 104(3) . . ? 
P2A C1A H1AA 107(3) . . ? 
H1AB C1A H1AA 110(3) . . ? 
C7A C2A C3A 118.6(3) . . ? 
C7A C2A P1A 122.5(3) . . ? 
C3A C2A P1A 118.7(3) . . ? 
C4A C3A C2A 120.7(3) . . ? 
C4A C3A H3A 123(3) . . ? 
C2A C3A H3A 116(3) . . ? 
C5A C4A C3A 119.8(4) . . ? 
C5A C4A H4A 119(3) . . ? 
C3A C4A H4A 121(3) . . ? 
C6A C5A C4A 120.2(4) . . ? 
C6A C5A H5A 117(2) . . ? 
C4A C5A H5A 122(2) . . ? 
C5A C6A C7A 119.9(3) . . ? 
C5A C6A H6A 118(3) . . ? 
C7A C6A H6A 122(3) . . ? 
C2A C7A C6A 120.7(3) . . ? 
C2A C7A H7A 122(3) . . ? 
C6A C7A H7A 117(3) . . ? 
C9A C8A C13A 119.5(3) . . ? 
C9A C8A P1A 121.5(3) . . ? 
C13A C8A P1A 118.9(3) . . ? 
C8A C9A C10A 120.4(3) . . ? 
C8A C9A H9A 121(2) . . ? 
C10A C9A H9A 119(2) . . ? 
C11A C10A C9A 119.6(3) . . ? 
C11A C10A H10A 121(3) . . ? 
C9A C10A H10A 119(3) . . ? 
C10A C11A C12A 120.8(3) . . ? 
C10A C11A H11A 119(3) . . ? 
C12A C11A H11A 121(3) . . ? 
C11A C12A C13A 119.6(3) . . ? 
C11A C12A H12A 125(2) . . ? 
C13A C12A H12A 115(2) . . ? 
C12A C13A C8A 120.1(3) . . ? 
C12A C13A H13A 121(2) . . ? 
C8A C13A H13A 119(2) . . ? 
C19A C14A C15A 118.2(3) . . ? 
C19A C14A P2A 124.1(3) . . ? 
C15A C14A P2A 117.5(3) . . ? 
C16A C15A C14A 121.1(4) . . ? 
C16A C15A H15A 121(3) . . ? 
C14A C15A H15A 118(3) . . ? 
C15A C16A C17A 120.3(4) . . ? 
C15A C16A H16A 118(3) . . ? 
C17A C16A H16A 121(3) . . ? 
C18A C17A C16A 119.5(4) . . ? 
C18A C17A H17A 123(2) . . ? 
C16A C17A H17A 117(2) . . ? 
C17A C18A C19A 120.7(4) . . ? 
C17A C18A H18A 120(2) . . ? 
C19A C18A H18A 119(2) . . ? 
C18A C19A C14A 120.1(4) . . ? 
C18A C19A H19A 121(2) . . ? 
C14A C19A H19A 119(2) . . ? 
C25A C20A C21A 119.0(3) . . ? 
C25A C20A P2A 116.7(3) . . ? 
C21A C20A P2A 124.4(2) . . ? 
C22A C21A C20A 120.4(3) . . ? 
C22A C21A H21A 117(3) . . ? 
C20A C21A H21A 123(3) . . ? 
C23A C22A C21A 120.2(3) . . ? 
C23A C22A H22A 118(3) . . ? 
C21A C22A H22A 122(3) . . ? 
C24A C23A C22A 119.7(3) . . ? 
C24A C23A H23A 119(3) . . ? 
C22A C23A H23A 121(3) . . ? 
C23A C24A C25A 120.3(3) . . ? 
C23A C24A H24A 119(3) . . ? 
C25A C24A H24A 121(3) . . ? 
C20A C25A C24A 120.4(3) . . ? 
C20A C25A H25A 122(3) . . ? 
C24A C25A H25A 118(3) . . ? 
P1B B1B H3BB 103(2) . . ? 
P1B B1B H2BB 106(2) . . ? 
H3BB B1B H2BB 119(3) . . ? 
P1B B1B H1BB 104(2) . . ? 
H3BB B1B H1BB 113(3) . . ? 
H2BB B1B H1BB 109(3) . . ? 
C1B P1B C8B 104.73(15) . . ? 
C1B P1B C2B 105.89(15) . . ? 
C8B P1B C2B 105.14(15) . . ? 
C1B P1B B1B 113.81(18) . . ? 
C8B P1B B1B 113.17(18) . . ? 
C2B P1B B1B 113.26(17) . . ? 
C14B P2B C20B 103.56(16) . . ? 
C14B P2B C1B 101.53(15) . . ? 
C20B P2B C1B 98.04(15) . . ? 
P1B C1B P2B 111.53(17) . . ? 
P1B C1B H1C1 111(3) . . ? 
P2B C1B H1C1 110(3) . . ? 
P1B C1B H2C1 103(3) . . ? 
P2B C1B H2C1 112(3) . . ? 
H1C1 C1B H2C1 109(4) . . ? 
C3B C2B C7B 119.5(3) . . ? 
C3B C2B P1B 119.9(3) . . ? 
C7B C2B P1B 120.5(3) . . ? 
C2B C3B C4B 119.8(4) . . ? 
C2B C3B H3B 119(3) . . ? 
C4B C3B H3B 121(3) . . ? 
C5B C4B C3B 120.3(4) . . ? 
C5B C4B H4B 119(3) . . ? 
C3B C4B H4B 121(3) . . ? 
C4B C5B C6B 120.0(4) . . ? 
C4B C5B H5B 119(3) . . ? 
C6B C5B H5B 121(3) . . ? 
C7B C6B C5B 119.9(4) . . ? 
C7B C6B H6B 121(3) . . ? 
C5B C6B H6B 119(3) . . ? 
C6B C7B C2B 120.4(3) . . ? 
C6B C7B H7B 120(3) . . ? 
C2B C7B H7B 120(3) . . ? 
C9B C8B C13B 118.5(3) . . ? 
C9B C8B P1B 122.7(3) . . ? 
C13B C8B P1B 118.8(3) . . ? 
C8B C9B C10B 120.9(4) . . ? 
C8B C9B H9B 121(3) . . ? 
C10B C9B H9B 118(3) . . ? 
C11B C10B C9B 119.7(4) . . ? 
C11B C10B H10B 120(2) . . ? 
C9B C10B H10B 121(2) . . ? 
C12B C11B C10B 120.0(4) . . ? 
C12B C11B H11B 115(3) . . ? 
C10B C11B H11B 124(3) . . ? 
C11B C12B C13B 120.4(4) . . ? 
C11B C12B H12B 120(3) . . ? 
C13B C12B H12B 120(3) . . ? 
C12B C13B C8B 120.4(4) . . ? 
C12B C13B H13B 120(3) . . ? 
C8B C13B H13B 120(3) . . ? 
C15B C14B C19B 118.4(3) . . ? 
C15B C14B P2B 117.3(3) . . ? 
C19B C14B P2B 124.3(3) . . ? 
C16B C15B C14B 121.1(4) . . ? 
C16B C15B H15B 118(2) . . ? 
C14B C15B H15B 121(2) . . ? 
C17B C16B C15B 119.8(3) . . ? 
C17B C16B H16B 118(3) . . ? 
C15B C16B H16B 122(3) . . ? 
C16B C17B C18B 120.3(3) . . ? 
C16B C17B H17B 117(3) . . ? 
C18B C17B H17B 122(3) . . ? 
C17B C18B C19B 120.1(4) . . ? 
C17B C18B H18B 123(3) . . ? 
C19B C18B H18B 116(3) . . ? 
C18B C19B C14B 120.4(3) . . ? 
C18B C19B H19B 119(2) . . ? 
C14B C19B H19B 120(2) . . ? 
C21B C20B C25B 118.5(3) . . ? 
C21B C20B P2B 124.9(3) . . ? 
C25B C20B P2B 116.6(3) . . ? 
C22B C21B C20B 120.3(4) . . ? 
C22B C21B H21B 122(2) . . ? 
C20B C21B H21B 118(2) . . ? 
C23B C22B C21B 120.7(4) . . ? 
C23B C22B H22B 124(3) . . ? 
C21B C22B H22B 115(3) . . ? 
C24B C23B C22B 119.7(4) . . ? 
C24B C23B H23B 121(3) . . ? 
C22B C23B H23B 119(3) . . ? 
C23B C24B C25B 120.2(4) . . ? 
C23B C24B H24B 121(3) . . ? 
C25B C24B H24B 118(3) . . ? 
C24B C25B C20B 120.6(4) . . ? 
C24B C25B H25B 122(2) . . ? 
C20B C25B H25B 117(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.942 
_diffrn_reflns_theta_full              27.54 
_diffrn_measured_fraction_theta_full   0.942 
_refine_diff_density_max    1.133 
_refine_diff_density_min   -0.442 
_refine_diff_density_rms    0.091

