#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:53:33 +0300 (Sun, 05 May 2024) $
#$Revision: 291630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715494.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_7715494
loop_
_publ_author_name
'Duneş, Gabriel'
'Chapple, Peter M.'
'Kahlal, Samia'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Saillard, Jean-Yves'
'Sarazin, Yann'
_publ_section_title
;
 Barium phosphidoboranes and related calcium complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6892
_journal_page_last               6905
_journal_paper_doi               10.1039/d4dt00487f
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C70 H40 B2 Ba F30 O2 P2, C7 H8'
_chemical_formula_sum            'C77 H48 B2 Ba F30 O2 P2'
_chemical_formula_weight         1796.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.3823(17)
_cell_length_b                   14.4529(5)
_cell_length_c                   21.5081(8)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1084
_cell_measurement_theta_min      2.3321
_cell_measurement_wavelength     0.710730
_cell_volume                     14630.7(9)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0054089
_diffrn_orient_matrix_UB_12      0.0529972
_diffrn_orient_matrix_UB_13      -0.0236880
_diffrn_orient_matrix_UB_21      -0.0200143
_diffrn_orient_matrix_UB_22      0.0040371
_diffrn_orient_matrix_UB_23      -0.0292758
_diffrn_orient_matrix_UB_31      -0.0046471
_diffrn_orient_matrix_UB_32      0.0442974
_diffrn_orient_matrix_UB_33      0.0310083
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43203
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.205
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       prism
_exptl_crystal_F_000             7136
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         16431
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0776P)²+1.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                12168
_reflns_number_total             16431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00487f2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7715491--7715494.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715494
loop_
_space_group_symop_operation_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.37385(2) 0.28215(2) 0.40135(2) 0.02809(7) Uani 1 1 d . . . . .
O1 O 0.35463(5) 0.15318(17) 0.31319(11) 0.0418(6) Uani 1 1 d . . . . .
C2 C 0.33573(8) 0.0742(3) 0.30793(19) 0.0478(9) Uani 1 1 d . . . . .
H2A H 0.327328 0.075947 0.344268 0.057 Uiso 1 1 calc R U . . .
H2B H 0.346844 0.016300 0.311868 0.057 Uiso 1 1 calc R U . . .
C3 C 0.31246(8) 0.0740(3) 0.24454(19) 0.0492(10) Uani 1 1 d . . . . .
H3A H 0.299672 0.127188 0.243314 0.059 Uiso 1 1 calc R U . . .
H3B H 0.301169 0.016582 0.241002 0.059 Uiso 1 1 calc R U . . .
C4 C 0.32431(8) 0.0801(3) 0.18675(18) 0.0465(9) Uani 1 1 d . . . . .
H4A H 0.334407 0.022089 0.183345 0.056 Uiso 1 1 calc R U . . .
H4B H 0.308509 0.088084 0.145860 0.056 Uiso 1 1 calc R U . . .
C5 C 0.34448(7) 0.1607(3) 0.19564(17) 0.0420(9) Uani 1 1 d . . . . .
H5A H 0.333881 0.219373 0.193503 0.050 Uiso 1 1 calc R U . . .
H5B H 0.353366 0.161043 0.160101 0.050 Uiso 1 1 calc R U . . .
C6 C 0.36727(7) 0.1535(3) 0.26080(16) 0.0428(9) Uani 1 1 d . . . . .
H6A H 0.378295 0.095939 0.262286 0.051 Uiso 1 1 calc R U . . .
H6B H 0.380471 0.206573 0.266246 0.051 Uiso 1 1 calc R U . . .
O11A O 0.41894(5) 0.3300(2) 0.36556(13) 0.0499(7) Uani 0.5 1 d . . P A 1
C12A C 0.42943(11) 0.4229(3) 0.3618(3) 0.0778(16) Uani 0.5 1 d . . P A 1
H12A H 0.413022 0.461749 0.338181 0.093 Uiso 0.5 1 calc R U P A 1
H12B H 0.436539 0.447354 0.406851 0.093 Uiso 0.5 1 calc R U P A 1
C13A C 0.4480(3) 0.4343(12) 0.3361(7) 0.091(3) Uani 0.5 1 d . U P A 1
H13A H 0.457892 0.492514 0.354052 0.109 Uiso 0.5 1 calc R U P A 1
H13B H 0.438372 0.445557 0.289224 0.109 Uiso 0.5 1 calc R U P A 1
C14A C 0.4710(3) 0.3625(12) 0.3398(7) 0.077(3) Uani 0.5 1 d . U P A 1
H14A H 0.477338 0.366684 0.300402 0.092 Uiso 0.5 1 calc R U P A 1
H14B H 0.487631 0.374871 0.378414 0.092 Uiso 0.5 1 calc R U P A 1
C15A C 0.4598(4) 0.2679(13) 0.3448(8) 0.089(3) Uani 0.5 1 d . U P A 1
H15A H 0.451840 0.242810 0.300134 0.106 Uiso 0.5 1 calc R U P A 1
H15B H 0.475967 0.227750 0.368033 0.106 Uiso 0.5 1 calc R U P A 1
C16A C 0.44056(11) 0.2621(4) 0.3742(3) 0.0797(17) Uani 0.5 1 d . . P A 1
H16A H 0.450634 0.258783 0.421511 0.096 Uiso 0.5 1 calc R U P A 1
H16B H 0.430893 0.201836 0.361704 0.096 Uiso 0.5 1 calc R U P A 1
O11B O 0.41894(5) 0.3300(2) 0.36556(13) 0.0499(7) Uani 0.5 1 d . . P A 2
C12B C 0.42943(11) 0.4229(3) 0.3618(3) 0.0778(16) Uani 0.5 1 d . . P A 2
H12C H 0.443971 0.438589 0.403468 0.093 Uiso 0.5 1 calc R U P A 2
H12D H 0.413610 0.467697 0.354838 0.093 Uiso 0.5 1 calc R U P A 2
C13B C 0.4425(3) 0.4302(9) 0.3052(5) 0.060(2) Uani 0.5 1 d . U P A 2
H13C H 0.427615 0.419878 0.263146 0.071 Uiso 0.5 1 calc R U P A 2
H13D H 0.450424 0.493063 0.304458 0.071 Uiso 0.5 1 calc R U P A 2
C14B C 0.4656(3) 0.3598(11) 0.3136(6) 0.063(2) Uani 0.5 1 d . U P A 2
H14C H 0.481416 0.372784 0.353743 0.076 Uiso 0.5 1 calc R U P A 2
H14D H 0.473155 0.361326 0.275905 0.076 Uiso 0.5 1 calc R U P A 2
C15B C 0.4526(3) 0.2651(10) 0.3185(5) 0.060(2) Uani 0.5 1 d . U P A 2
H15C H 0.437412 0.251854 0.277425 0.072 Uiso 0.5 1 calc R U P A 2
H15D H 0.467383 0.216739 0.324522 0.072 Uiso 0.5 1 calc R U P A 2
C16B C 0.44056(11) 0.2621(4) 0.3742(3) 0.0797(17) Uani 0.5 1 d . . P A 2
H16C H 0.432538 0.199931 0.376774 0.096 Uiso 0.5 1 calc R U P A 2
H16D H 0.455805 0.273702 0.415497 0.096 Uiso 0.5 1 calc R U P A 2
P1 P 0.33256(2) 0.45372(6) 0.32576(4) 0.02703(18) Uani 1 1 d . . . . .
C21 C 0.35740(7) 0.5387(2) 0.30987(16) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.37070(7) 0.6063(2) 0.35421(17) 0.0383(8) Uani 1 1 d . . . . .
H22 H 0.365369 0.614475 0.392749 0.046 Uiso 1 1 calc R U . . .
C23 C 0.39172(8) 0.6625(3) 0.3435(2) 0.0495(10) Uani 1 1 d . . . . .
H23 H 0.400512 0.708448 0.374700 0.059 Uiso 1 1 calc R U . . .
C24 C 0.39987(8) 0.6522(3) 0.2883(2) 0.0516(10) Uani 1 1 d . . . . .
H24 H 0.414179 0.690801 0.280974 0.062 Uiso 1 1 calc R U . . .
C25 C 0.38707(8) 0.5855(3) 0.24385(19) 0.0481(10) Uani 1 1 d . . . . .
H25 H 0.392681 0.577806 0.205629 0.058 Uiso 1 1 calc R U . . .
C26 C 0.36615(7) 0.5292(3) 0.25375(17) 0.0390(8) Uani 1 1 d . . . . .
H26 H 0.357555 0.483390 0.222258 0.047 Uiso 1 1 calc R U . . .
C27 C 0.30716(6) 0.4366(2) 0.24481(14) 0.0294(7) Uani 1 1 d . . . . .
C28 C 0.30013(7) 0.5046(2) 0.19630(15) 0.0351(7) Uani 1 1 d . . . . .
H28 H 0.308946 0.563646 0.204811 0.042 Uiso 1 1 calc R U . . .
C29 C 0.28036(8) 0.4872(3) 0.13556(17) 0.0453(9) Uani 1 1 d . . . . .
H29 H 0.275753 0.534361 0.103256 0.054 Uiso 1 1 calc R U . . .
C30 C 0.26752(8) 0.4015(3) 0.12245(18) 0.0523(11) Uani 1 1 d . . . . .
H30 H 0.253972 0.389752 0.081276 0.063 Uiso 1 1 calc R U . . .
C31 C 0.27447(8) 0.3328(3) 0.16958(18) 0.0446(9) Uani 1 1 d . . . . .
H31 H 0.265772 0.273647 0.160471 0.053 Uiso 1 1 calc R U . . .
C32 C 0.29426(7) 0.3501(2) 0.23057(16) 0.0345(7) Uani 1 1 d . . . . .
H32 H 0.298929 0.302530 0.262516 0.041 Uiso 1 1 calc R U . . .
B41 B 0.31043(7) 0.5145(2) 0.38289(16) 0.0255(7) Uani 1 1 d . . . . .
C42 C 0.29604(7) 0.6064(2) 0.34178(15) 0.0272(7) Uani 1 1 d . . . . .
C43 C 0.30728(7) 0.6954(2) 0.35386(16) 0.0320(7) Uani 1 1 d . . . . .
C44 C 0.29666(8) 0.7716(2) 0.31626(18) 0.0371(8) Uani 1 1 d . . . . .
C45 C 0.27340(8) 0.7622(2) 0.26216(18) 0.0388(8) Uani 1 1 d . . . . .
C46 C 0.26125(7) 0.6763(2) 0.24778(16) 0.0336(7) Uani 1 1 d . . . . .
C47 C 0.27240(7) 0.6017(2) 0.28676(15) 0.0298(7) Uani 1 1 d . . . . .
F48 F 0.32986(4) 0.71288(12) 0.40626(10) 0.0404(5) Uani 1 1 d . . . . .
F49 F 0.30865(5) 0.85524(13) 0.33186(11) 0.0510(6) Uani 1 1 d . . . . .
F50 F 0.26291(5) 0.83591(14) 0.22422(11) 0.0525(6) Uani 1 1 d . . . . .
F51 F 0.23827(4) 0.66600(15) 0.19457(9) 0.0455(5) Uani 1 1 d . . . . .
F52 F 0.25842(4) 0.52095(12) 0.26941(8) 0.0326(4) Uani 1 1 d . . . . .
C53 C 0.28769(6) 0.4378(2) 0.39568(14) 0.0254(6) Uani 1 1 d . . . . .
C54 C 0.26006(6) 0.4580(2) 0.39631(14) 0.0286(7) Uani 1 1 d . . . . .
C55 C 0.24186(6) 0.3936(2) 0.40956(15) 0.0315(7) Uani 1 1 d . . . . .
C56 C 0.25060(7) 0.3049(2) 0.42465(15) 0.0317(7) Uani 1 1 d . . . . .
C57 C 0.27810(7) 0.2814(2) 0.42894(15) 0.0291(7) Uani 1 1 d . . . . .
C58 C 0.29528(6) 0.3472(2) 0.41484(14) 0.0264(6) Uani 1 1 d . . . . .
F59 F 0.24918(4) 0.54394(13) 0.38279(9) 0.0354(4) Uani 1 1 d . . . . .
F60 F 0.21504(4) 0.41801(14) 0.40622(10) 0.0427(5) Uani 1 1 d . . . . .
F61 F 0.23275(4) 0.24088(14) 0.43578(10) 0.0422(5) Uani 1 1 d . . . . .
F62 F 0.28765(4) 0.19546(13) 0.44633(10) 0.0395(5) Uani 1 1 d . . . . .
F63 F 0.32261(4) 0.31787(13) 0.42293(9) 0.0340(4) Uani 1 1 d . . . . .
C64 C 0.33091(7) 0.5381(2) 0.45809(14) 0.0287(7) Uani 1 1 d . . . . .
C65 C 0.31972(7) 0.5938(2) 0.49761(16) 0.0335(7) Uani 1 1 d . . . . .
C66 C 0.33442(8) 0.6208(2) 0.56046(17) 0.0400(8) Uani 1 1 d . . . . .
C67 C 0.36166(8) 0.5897(3) 0.58806(16) 0.0409(9) Uani 1 1 d . . . . .
C68 C 0.37342(7) 0.5319(3) 0.55363(16) 0.0384(8) Uani 1 1 d . . . . .
C69 C 0.35792(7) 0.5078(2) 0.49046(15) 0.0305(7) Uani 1 1 d . . . . .
F70 F 0.29317(4) 0.62735(14) 0.47380(9) 0.0441(5) Uani 1 1 d . . . . .
F71 F 0.32249(5) 0.67811(16) 0.59324(10) 0.0543(6) Uani 1 1 d . . . . .
F72 F 0.37658(5) 0.61737(16) 0.64852(9) 0.0559(6) Uani 1 1 d . . . . .
F73 F 0.39983(5) 0.49876(16) 0.58036(10) 0.0552(6) Uani 1 1 d . . . . .
F74 F 0.37245(4) 0.45181(13) 0.45955(9) 0.0372(4) Uani 1 1 d . . . . .
P2 P 0.39386(2) 0.11598(6) 0.50712(4) 0.02704(18) Uani 1 1 d . . . . .
C121 C 0.36983(6) 0.0187(2) 0.50310(14) 0.0298(7) Uani 1 1 d . . . . .
C122 C 0.34202(7) 0.0396(2) 0.50127(16) 0.0354(8) Uani 1 1 d . . . . .
H122 H 0.336090 0.102377 0.499541 0.042 Uiso 1 1 calc R U . . .
C123 C 0.32295(8) -0.0308(3) 0.50196(19) 0.0493(10) Uani 1 1 d . . . . .
H123 H 0.304151 -0.016135 0.501575 0.059 Uiso 1 1 calc R U . . .
C124 C 0.33134(9) -0.1219(3) 0.5032(2) 0.0554(11) Uani 1 1 d . . . . .
H124 H 0.318271 -0.169968 0.503547 0.066 Uiso 1 1 calc R U . . .
C125 C 0.35851(9) -0.1433(3) 0.50391(19) 0.0501(10) Uani 1 1 d . . . . .
H125 H 0.364120 -0.206286 0.504558 0.060 Uiso 1 1 calc R U . . .
C126 C 0.37776(8) -0.0740(2) 0.50371(16) 0.0394(8) Uani 1 1 d . . . . .
H126 H 0.396485 -0.089599 0.503984 0.047 Uiso 1 1 calc R U . . .
C127 C 0.42078(7) 0.0701(2) 0.47250(15) 0.0351(8) Uani 1 1 d . . . . .
C128 C 0.41195(8) 0.0223(3) 0.41404(17) 0.0501(10) Uani 1 1 d . . . . .
H128 H 0.392453 0.006688 0.395834 0.060 Uiso 1 1 calc R U . . .
C129 C 0.43128(10) -0.0032(4) 0.3816(2) 0.0684(14) Uani 1 1 d . . . . .
H129 H 0.425001 -0.037029 0.341976 0.082 Uiso 1 1 calc R U . . .
C130 C 0.45918(10) 0.0203(4) 0.4066(2) 0.0744(15) Uani 1 1 d . . . . .
H130 H 0.472196 0.003456 0.383852 0.089 Uiso 1 1 calc R U . . .
C131 C 0.46878(9) 0.0682(3) 0.4647(2) 0.0588(12) Uani 1 1 d . . . . .
H131 H 0.488335 0.083352 0.482188 0.071 Uiso 1 1 calc R U . . .
C132 C 0.44956(7) 0.0942(3) 0.49727(18) 0.0415(9) Uani 1 1 d . . . . .
H132 H 0.456001 0.128490 0.536673 0.050 Uiso 1 1 calc R U . . .
B141 B 0.41162(7) 0.1462(3) 0.60408(16) 0.0251(7) Uani 1 1 d . . . . .
C142 C 0.38462(6) 0.1798(2) 0.62947(14) 0.0264(6) Uani 1 1 d . . . . .
C143 C 0.37913(7) 0.1506(2) 0.68654(15) 0.0294(7) Uani 1 1 d . . . . .
C144 C 0.35597(7) 0.1796(2) 0.70443(16) 0.0330(7) Uani 1 1 d . . . . .
C145 C 0.33713(7) 0.2423(2) 0.66701(17) 0.0337(7) Uani 1 1 d . . . . .
C146 C 0.34228(7) 0.2779(2) 0.61253(16) 0.0310(7) Uani 1 1 d . . . . .
C147 C 0.36560(6) 0.2463(2) 0.59574(14) 0.0269(6) Uani 1 1 d . . . . .
F148 F 0.39720(4) 0.09455(13) 0.72916(9) 0.0381(4) Uani 1 1 d . . . . .
F149 F 0.35197(5) 0.14823(14) 0.76001(10) 0.0469(5) Uani 1 1 d . . . . .
F150 F 0.31452(4) 0.27023(14) 0.68432(11) 0.0469(5) Uani 1 1 d . . . . .
F151 F 0.32506(4) 0.34306(14) 0.57634(10) 0.0422(5) Uani 1 1 d . . . . .
F152 F 0.36970(4) 0.29011(12) 0.54278(9) 0.0336(4) Uani 1 1 d . . . . .
C153 C 0.42784(6) 0.0511(2) 0.63715(14) 0.0282(7) Uani 1 1 d . . . . .
C154 C 0.41368(6) -0.0283(2) 0.64708(15) 0.0320(7) Uani 1 1 d . . . . .
C155 C 0.42611(7) -0.1126(3) 0.66647(17) 0.0400(8) Uani 1 1 d . . . . .
C156 C 0.45509(8) -0.1225(3) 0.67829(19) 0.0481(10) Uani 1 1 d . . . . .
C157 C 0.47049(7) -0.0467(3) 0.67146(18) 0.0455(9) Uani 1 1 d . . . . .
C158 C 0.45711(7) 0.0367(3) 0.65229(15) 0.0352(8) Uani 1 1 d . . . . .
F159 F 0.38523(4) -0.02549(13) 0.63748(9) 0.0338(4) Uani 1 1 d . . . . .
F160 F 0.41060(5) -0.18640(15) 0.67280(12) 0.0537(6) Uani 1 1 d . . . . .
F163 F 0.47470(4) 0.10720(15) 0.64878(10) 0.0427(5) Uani 1 1 d . . . . .
C164 C 0.43193(6) 0.2388(2) 0.61754(15) 0.0285(7) Uani 1 1 d . . . . .
C165 C 0.44585(6) 0.2640(2) 0.68227(16) 0.0326(7) Uani 1 1 d . . . . .
C166 C 0.46034(7) 0.3451(3) 0.70119(17) 0.0391(8) Uani 1 1 d . . . . .
C167 C 0.46193(7) 0.4087(3) 0.6547(2) 0.0454(9) Uani 1 1 d . . . . .
C168 C 0.44929(7) 0.3867(3) 0.59031(19) 0.0440(9) Uani 1 1 d . . . . .
C169 C 0.43499(6) 0.3046(2) 0.57423(15) 0.0335(7) Uani 1 1 d . . . . .
F170 F 0.44488(4) 0.20600(14) 0.73075(9) 0.0394(5) Uani 1 1 d . . . . .
F171 F 0.47272(4) 0.36456(16) 0.76460(10) 0.0517(6) Uani 1 1 d . . . . .
F172 F 0.47578(5) 0.48940(16) 0.67194(13) 0.0644(7) Uani 1 1 d . . . . .
F173 F 0.45023(5) 0.44748(16) 0.54336(12) 0.0620(7) Uani 1 1 d . . . . .
F174 F 0.42288(4) 0.29198(14) 0.50812(9) 0.0401(5) Uani 1 1 d . . . . .
F161 F 0.46784(5) -0.20519(17) 0.69579(15) 0.0720(8) Uani 1 1 d . . . . .
F162 F 0.49881(4) -0.05440(18) 0.68344(12) 0.0631(7) Uani 1 1 d . . . . .
C201 C 0.4347(2) 0.7048(5) 0.5405(4) 0.141(3) Uani 1 1 d . U . . .
H20A H 0.425635 0.764987 0.541315 0.212 Uiso 1 1 calc R U . . .
H20B H 0.420033 0.658326 0.521644 0.212 Uiso 1 1 calc R U . . .
H20C H 0.445357 0.686675 0.585095 0.212 Uiso 1 1 calc R U . . .
C202 C 0.45502(9) 0.7117(3) 0.4989(2) 0.0926(19) Uani 1 1 d G U . . .
C203 C 0.47022(11) 0.6340(3) 0.4909(2) 0.122(2) Uani 1 1 d G U . . .
H203 H 0.469763 0.579425 0.515198 0.147 Uiso 1 1 calc R U . . .
C204 C 0.48610(10) 0.6362(3) 0.4475(3) 0.144(3) Uani 1 1 d G U . . .
H204 H 0.496492 0.583067 0.442070 0.172 Uiso 1 1 calc R U . . .
C205 C 0.48678(9) 0.7161(3) 0.4120(2) 0.0923(19) Uani 1 1 d G U . . .
H205 H 0.497627 0.717538 0.382317 0.111 Uiso 1 1 calc R U . . .
C206 C 0.47157(11) 0.7938(3) 0.4200(2) 0.135(3) Uani 1 1 d G U . . .
H206 H 0.472034 0.848368 0.395693 0.162 Uiso 1 1 calc R U . . .
C207 C 0.45570(10) 0.7916(3) 0.4634(3) 0.127(3) Uani 1 1 d G U . . .
H207 H 0.445305 0.844727 0.468822 0.152 Uiso 1 1 calc R U . . .
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ba1 O11B 97.31(8) . . ?
O1 Ba1 O11A 97.31(8) . . ?
O1 Ba1 F63 96.03(7) . . ?
O11B Ba1 F63 153.15(7) . . ?
O11A Ba1 F63 153.15(7) . . ?
O1 Ba1 F74 154.79(7) . . ?
O11B Ba1 F74 92.18(8) . . ?
O11A Ba1 F74 92.18(8) . . ?
F63 Ba1 F74 66.88(6) . . ?
O1 Ba1 F174 131.67(7) . . ?
O11B Ba1 F174 68.34(7) . . ?
O11A Ba1 F174 68.34(7) . . ?
F63 Ba1 F174 117.65(6) . . ?
F74 Ba1 F174 73.54(6) . . ?
O1 Ba1 F152 128.05(6) . . ?
O11B Ba1 F152 125.59(7) . . ?
O11A Ba1 F152 125.59(7) . . ?
F63 Ba1 F152 59.54(5) . . ?
F74 Ba1 F152 60.42(5) . . ?
F174 Ba1 F152 59.42(5) . . ?
O1 Ba1 P2 87.00(6) . . ?
O11B Ba1 P2 106.93(6) . . ?
O11A Ba1 P2 106.93(6) . . ?
F63 Ba1 P2 96.94(4) . . ?
F74 Ba1 P2 112.50(4) . . ?
F174 Ba1 P2 57.13(4) . . ?
F152 Ba1 P2 55.88(4) . . ?
O1 Ba1 P1 98.22(6) . . ?
O11B Ba1 P1 96.21(6) . . ?
O11A Ba1 P1 96.21(6) . . ?
F63 Ba1 P1 58.78(4) . . ?
F74 Ba1 P1 57.41(4) . . ?
F174 Ba1 P1 128.20(4) . . ?
F152 Ba1 P1 103.86(3) . . ?
P2 Ba1 P1 155.47(2) . . ?
C6 O1 C2 111.1(3) . . ?
C6 O1 Ba1 114.5(2) . . ?
C2 O1 Ba1 134.1(2) . . ?
O1 C2 C3 111.7(3) . . ?
O1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 111.4(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.0(3) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 110.0(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O1 C6 C5 110.3(3) . . ?
O1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C16A O11A C12A 112.4(3) . . ?
C16A O11A Ba1 116.4(2) . . ?
C12A O11A Ba1 127.0(2) . . ?
C13A C12A O11A 118.8(9) . . ?
C13A C12A H12A 107.6 . . ?
O11A C12A H12A 107.6 . . ?
C13A C12A H12B 107.6 . . ?
O11A C12A H12B 107.6 . . ?
H12A C12A H12B 107.1 . . ?
C12A C13A C14A 122.5(13) . . ?
C12A C13A H13A 106.7 . . ?
C14A C13A H13A 106.7 . . ?
C12A C13A H13B 106.7 . . ?
C14A C13A H13B 106.7 . . ?
H13A C13A H13B 106.6 . . ?
C15A C14A C13A 110.0(12) . . ?
C15A C14A H14A 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C15A C14A H14B 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
C16A C15A C14A 116.0(13) . . ?
C16A C15A H15A 108.3 . . ?
C14A C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
C14A C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A O11A 121.7(9) . . ?
C15A C16A H16A 106.9 . . ?
O11A C16A H16A 106.9 . . ?
C15A C16A H16B 106.9 . . ?
O11A C16A H16B 106.9 . . ?
H16A C16A H16B 106.7 . . ?
C16B O11B C12B 112.4(3) . . ?
C16B O11B Ba1 116.4(2) . . ?
C12B O11B Ba1 127.0(2) . . ?
O11B C12B C13B 110.4(6) . . ?
O11B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
O11B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C14B C13B C12B 110.1(8) . . ?
C14B C13B H13C 109.6 . . ?
C12B C13B H13C 109.6 . . ?
C14B C13B H13D 109.6 . . ?
C12B C13B H13D 109.6 . . ?
H13C C13B H13D 108.2 . . ?
C13B C14B C15B 107.2(10) . . ?
C13B C14B H14C 110.3 . . ?
C15B C14B H14C 110.3 . . ?
C13B C14B H14D 110.3 . . ?
C15B C14B H14D 110.3 . . ?
H14C C14B H14D 108.5 . . ?
C16B C15B C14B 111.1(9) . . ?
C16B C15B H15C 109.4 . . ?
C14B C15B H15C 109.4 . . ?
C16B C15B H15D 109.4 . . ?
C14B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
O11B C16B C15B 110.0(6) . . ?
O11B C16B H16C 109.7 . . ?
C15B C16B H16C 109.7 . . ?
O11B C16B H16D 109.7 . . ?
C15B C16B H16D 109.7 . . ?
H16C C16B H16D 108.2 . . ?
C27 P1 C21 102.56(14) . . ?
C27 P1 B41 106.82(14) . . ?
C21 P1 B41 109.15(15) . . ?
C27 P1 Ba1 120.63(11) . . ?
C21 P1 Ba1 104.21(10) . . ?
B41 P1 Ba1 112.57(10) . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 P1 123.2(2) . . ?
C26 C21 P1 119.3(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.2(3) . . ?
C32 C27 P1 117.8(2) . . ?
C28 C27 P1 124.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C42 B41 C53 115.3(2) . . ?
C42 B41 C64 113.3(3) . . ?
C53 B41 C64 102.6(2) . . ?
C42 B41 P1 104.2(2) . . ?
C53 B41 P1 108.7(2) . . ?
C64 B41 P1 112.9(2) . . ?
C47 C42 C43 112.9(3) . . ?
C47 C42 B41 122.5(3) . . ?
C43 C42 B41 124.4(3) . . ?
F48 C43 C44 114.5(3) . . ?
F48 C43 C42 120.7(3) . . ?
C44 C43 C42 124.8(3) . . ?
F49 C44 C45 119.6(3) . . ?
F49 C44 C43 120.9(3) . . ?
C45 C44 C43 119.5(3) . . ?
F50 C45 C44 120.3(3) . . ?
F50 C45 C46 121.1(3) . . ?
C44 C45 C46 118.5(3) . . ?
F51 C46 C45 119.2(3) . . ?
F51 C46 C47 120.5(3) . . ?
C45 C46 C47 120.3(3) . . ?
F52 C47 C46 115.6(3) . . ?
F52 C47 C42 120.4(3) . . ?
C46 C47 C42 124.0(3) . . ?
C58 C53 C54 111.7(3) . . ?
C58 C53 B41 122.9(3) . . ?
C54 C53 B41 125.0(3) . . ?
F59 C54 C55 115.0(3) . . ?
F59 C54 C53 121.0(3) . . ?
C55 C54 C53 124.0(3) . . ?
F60 C55 C56 119.6(3) . . ?
F60 C55 C54 120.1(3) . . ?
C56 C55 C54 120.3(3) . . ?
F61 C56 C55 120.8(3) . . ?
F61 C56 C57 120.3(3) . . ?
C55 C56 C57 119.0(3) . . ?
F62 C57 C58 121.1(3) . . ?
F62 C57 C56 120.3(3) . . ?
C58 C57 C56 118.6(3) . . ?
C57 C58 F63 114.1(3) . . ?
C57 C58 C53 126.3(3) . . ?
F63 C58 C53 119.7(3) . . ?
C58 F63 Ba1 162.32(16) . . ?
C69 C64 C65 112.1(3) . . ?
C69 C64 B41 129.6(3) . . ?
C65 C64 B41 118.2(3) . . ?
F70 C65 C66 115.7(3) . . ?
F70 C65 C64 119.6(3) . . ?
C66 C65 C64 124.7(3) . . ?
F71 C66 C67 120.4(3) . . ?
F71 C66 C65 120.4(3) . . ?
C67 C66 C65 119.1(3) . . ?
F72 C67 C68 120.7(3) . . ?
F72 C67 C66 119.9(3) . . ?
C68 C67 C66 119.4(3) . . ?
F73 C68 C67 120.4(3) . . ?
F73 C68 C69 120.4(3) . . ?
C67 C68 C69 119.2(3) . . ?
C64 C69 F74 120.6(3) . . ?
C64 C69 C68 125.3(3) . . ?
F74 C69 C68 114.0(3) . . ?
C69 F74 Ba1 145.83(17) . . ?
C121 P2 C127 104.06(16) . . ?
C121 P2 B141 106.52(14) . . ?
C127 P2 B141 110.55(14) . . ?
C121 P2 Ba1 118.73(10) . . ?
C127 P2 Ba1 95.01(11) . . ?
B141 P2 Ba1 120.02(11) . . ?
C126 C121 C122 118.7(3) . . ?
C126 C121 P2 124.3(3) . . ?
C122 C121 P2 117.0(3) . . ?
C123 C122 C121 120.3(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.2(4) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 120.5(4) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.3(3) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C128 C127 C132 118.3(3) . . ?
C128 C127 P2 118.8(3) . . ?
C132 C127 P2 122.1(3) . . ?
C127 C128 C129 120.8(4) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 H128 119.6 . . ?
C130 C129 C128 120.1(4) . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C129 C130 C131 120.8(4) . . ?
C129 C130 H130 119.6 . . ?
C131 C130 H130 119.6 . . ?
C130 C131 C132 119.4(4) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 H131 120.3 . . ?
C131 C132 C127 120.6(4) . . ?
C131 C132 H132 119.7 . . ?
C127 C132 H132 119.7 . . ?
C153 B141 C164 114.4(2) . . ?
C153 B141 C142 115.9(2) . . ?
C164 B141 C142 102.3(2) . . ?
C153 B141 P2 105.3(2) . . ?
C164 B141 P2 113.8(2) . . ?
C142 B141 P2 104.97(19) . . ?
C147 C142 C143 112.8(3) . . ?
C147 C142 B141 121.0(3) . . ?
C143 C142 B141 126.1(3) . . ?
F148 C143 C144 115.5(3) . . ?
F148 C143 C142 121.1(3) . . ?
C144 C143 C142 123.4(3) . . ?
F149 C144 C145 119.2(3) . . ?
F149 C144 C143 120.1(3) . . ?
C145 C144 C143 120.7(3) . . ?
F150 C145 C144 120.6(3) . . ?
F150 C145 C146 120.6(3) . . ?
C144 C145 C146 118.7(3) . . ?
F151 C146 C145 120.5(3) . . ?
F151 C146 C147 120.6(3) . . ?
C145 C146 C147 118.9(3) . . ?
F152 C147 C146 114.1(3) . . ?
F152 C147 C142 120.6(3) . . ?
C146 C147 C142 125.3(3) . . ?
C147 F152 Ba1 149.92(17) . . ?
C154 C153 C158 111.9(3) . . ?
C154 C153 B141 123.7(3) . . ?
C158 C153 B141 124.1(3) . . ?
F159 C154 C155 114.8(3) . . ?
F159 C154 C153 119.8(3) . . ?
C155 C154 C153 125.4(3) . . ?
F160 C155 C154 121.3(3) . . ?
F160 C155 C156 119.3(3) . . ?
C154 C155 C156 119.3(3) . . ?
F161 C156 C157 120.8(3) . . ?
F161 C156 C155 120.7(4) . . ?
C157 C156 C155 118.5(3) . . ?
F162 C157 C156 119.5(3) . . ?
F162 C157 C158 120.4(4) . . ?
C156 C157 C158 120.1(3) . . ?
F163 C158 C157 114.7(3) . . ?
F163 C158 C153 120.7(3) . . ?
C157 C158 C153 124.7(3) . . ?
C169 C164 C165 111.9(3) . . ?
C169 C164 B141 129.2(3) . . ?
C165 C164 B141 118.5(3) . . ?
F170 C165 C166 116.1(3) . . ?
F170 C165 C164 118.9(3) . . ?
C166 C165 C164 125.0(3) . . ?
F171 C166 C165 121.2(3) . . ?
F171 C166 C167 119.2(3) . . ?
C165 C166 C167 119.6(3) . . ?
F172 C167 C168 121.1(4) . . ?
F172 C167 C166 120.9(3) . . ?
C168 C167 C166 118.0(3) . . ?
F173 C168 C169 120.4(3) . . ?
F173 C168 C167 119.7(3) . . ?
C169 C168 C167 119.8(3) . . ?
C168 C169 C164 125.7(3) . . ?
C168 C169 F174 113.8(3) . . ?
C164 C169 F174 120.5(3) . . ?
C169 F174 Ba1 148.57(18) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C203 C202 C207 120.0 . . ?
C203 C202 C201 119.4(4) . . ?
C207 C202 C201 120.1(4) . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C207 120.0 . . ?
C205 C206 H206 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 C202 120.0 . . ?
C206 C207 H207 120.0 . . ?
C202 C207 H207 120.0 . . ?
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
Ba1 O1 2.623(2) . ?
Ba1 O11B 2.658(2) . ?
Ba1 O11A 2.658(2) . ?
Ba1 F63 2.7557(17) . ?
Ba1 F74 2.7634(19) . ?
Ba1 F174 2.7912(18) . ?
Ba1 F152 3.1120(18) . ?
Ba1 P2 3.2495(8) . ?
Ba1 P1 3.3080(8) . ?
O1 C6 1.444(4) . ?
O1 C2 1.457(4) . ?
C2 C3 1.494(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O11A C16A 1.421(5) . ?
O11A C12A 1.450(5) . ?
C12A C13A 1.218(15) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.52(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.49(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.294(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
O11B C16B 1.421(5) . ?
O11B C12B 1.450(5) . ?
C12B C13B 1.546(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.498(18) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.529(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.489(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
P1 C27 1.829(3) . ?
P1 C21 1.840(3) . ?
P1 B41 2.071(3) . ?
C21 C22 1.384(5) . ?
C21 C26 1.406(4) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(5) . ?
C27 C28 1.399(4) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B41 C42 1.634(5) . ?
B41 C53 1.659(5) . ?
B41 C64 1.663(4) . ?
C42 C47 1.390(4) . ?
C42 C43 1.394(4) . ?
C43 F48 1.348(4) . ?
C43 C44 1.373(5) . ?
C44 F49 1.344(4) . ?
C44 C45 1.372(5) . ?
C45 F50 1.347(4) . ?
C45 C46 1.373(5) . ?
C46 F51 1.354(4) . ?
C46 C47 1.375(5) . ?
C47 F52 1.349(4) . ?
C53 C58 1.390(4) . ?
C53 C54 1.399(4) . ?
C54 F59 1.350(3) . ?
C54 C55 1.382(4) . ?
C55 F60 1.351(3) . ?
C55 C56 1.361(5) . ?
C56 F61 1.348(4) . ?
C56 C57 1.375(4) . ?
C57 F62 1.341(3) . ?
C57 C58 1.369(4) . ?
C58 F63 1.375(3) . ?
C64 C69 1.376(4) . ?
C64 C65 1.399(4) . ?
C65 F70 1.345(4) . ?
C65 C66 1.383(5) . ?
C66 F71 1.335(4) . ?
C66 C67 1.371(5) . ?
C67 F72 1.347(4) . ?
C67 C68 1.358(5) . ?
C68 F73 1.344(4) . ?
C68 C69 1.387(4) . ?
C69 F74 1.379(4) . ?
P2 C121 1.825(3) . ?
P2 C127 1.833(3) . ?
P2 B141 2.050(3) . ?
C121 C126 1.395(5) . ?
C121 C122 1.395(4) . ?
C122 C123 1.390(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.373(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.384(5) . ?
C127 C132 1.403(5) . ?
C128 C129 1.391(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.362(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.380(7) . ?
C130 H130 0.9500 . ?
C131 C132 1.391(5) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
B141 C153 1.641(5) . ?
B141 C164 1.644(5) . ?
B141 C142 1.659(4) . ?
C142 C147 1.386(4) . ?
C142 C143 1.399(4) . ?
C143 F148 1.341(4) . ?
C143 C144 1.378(4) . ?
C144 F149 1.348(4) . ?
C144 C145 1.371(5) . ?
C145 F150 1.342(4) . ?
C145 C146 1.372(5) . ?
C146 F151 1.347(4) . ?
C146 C147 1.385(4) . ?
C147 F152 1.370(3) . ?
C153 C154 1.393(5) . ?
C153 C158 1.398(4) . ?
C154 F159 1.357(3) . ?
C154 C155 1.372(5) . ?
C155 F160 1.343(4) . ?
C155 C156 1.383(5) . ?
C156 F161 1.351(4) . ?
C156 C157 1.366(6) . ?
C157 F162 1.348(4) . ?
C157 C158 1.377(5) . ?
C158 F163 1.356(4) . ?
C164 C169 1.371(5) . ?
C164 C165 1.402(4) . ?
C165 F170 1.350(4) . ?
C165 C166 1.368(5) . ?
C166 F171 1.345(4) . ?
C166 C167 1.378(5) . ?
C167 F172 1.346(4) . ?
C167 C168 1.373(5) . ?
C168 F173 1.350(4) . ?
C168 C169 1.371(5) . ?
C169 F174 1.378(4) . ?
C201 C202 1.539(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.3900 . ?
C202 C207 1.3900 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 C207 1.3900 . ?
C206 H206 0.9500 . ?
C207 H207 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O1 C2 C3 -58.7(4) . . . . ?
Ba1 O1 C2 C3 128.3(3) . . . . ?
O1 C2 C3 C4 53.8(4) . . . . ?
C2 C3 C4 C5 -52.0(4) . . . . ?
C3 C4 C5 C6 54.3(4) . . . . ?
C2 O1 C6 C5 61.1(4) . . . . ?
Ba1 O1 C6 C5 -124.4(3) . . . . ?
C4 C5 C6 O1 -59.4(4) . . . . ?
C16A O11A C12A C13A 34.2(11) . . . . ?
Ba1 O11A C12A C13A -170.1(9) . . . . ?
O11A C12A C13A C14A -33.1(18) . . . . ?
C12A C13A C14A C15A 30.0(19) . . . . ?
C13A C14A C15A C16A -30.7(17) . . . . ?
C14A C15A C16A O11A 39.1(17) . . . . ?
C12A O11A C16A C15A -38.6(11) . . . . ?
Ba1 O11A C16A C15A 162.9(10) . . . . ?
C16B O11B C12B C13B 57.9(7) . . . . ?
Ba1 O11B C12B C13B -146.3(5) . . . . ?
O11B C12B C13B C14B -56.6(10) . . . . ?
C12B C13B C14B C15B 56.0(11) . . . . ?
C13B C14B C15B C16B -58.6(11) . . . . ?
C12B O11B C16B C15B -59.7(8) . . . . ?
Ba1 O11B C16B C15B 141.8(6) . . . . ?
C14B C15B C16B O11B 60.2(10) . . . . ?
C27 P1 C21 C22 146.1(3) . . . . ?
B41 P1 C21 C22 33.1(3) . . . . ?
Ba1 P1 C21 C22 -87.4(3) . . . . ?
C27 P1 C21 C26 -41.6(3) . . . . ?
B41 P1 C21 C26 -154.7(3) . . . . ?
Ba1 P1 C21 C26 84.9(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
P1 C21 C22 C23 172.6(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
P1 C21 C26 C25 -172.9(3) . . . . ?
C21 P1 C27 C32 149.3(2) . . . . ?
B41 P1 C27 C32 -95.9(3) . . . . ?
Ba1 P1 C27 C32 34.2(3) . . . . ?
C21 P1 C27 C28 -30.1(3) . . . . ?
B41 P1 C27 C28 84.7(3) . . . . ?
Ba1 P1 C27 C28 -145.2(2) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
P1 C27 C28 C29 -179.5(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C28 C27 C32 C31 -1.0(5) . . . . ?
P1 C27 C32 C31 179.6(2) . . . . ?
C30 C31 C32 C27 0.2(5) . . . . ?
C53 B41 C42 C47 -43.1(4) . . . . ?
C64 B41 C42 C47 -161.0(3) . . . . ?
P1 B41 C42 C47 75.9(3) . . . . ?
C53 B41 C42 C43 143.0(3) . . . . ?
C64 B41 C42 C43 25.1(4) . . . . ?
P1 B41 C42 C43 -98.0(3) . . . . ?
C47 C42 C43 F48 178.4(3) . . . . ?
B41 C42 C43 F48 -7.2(5) . . . . ?
C47 C42 C43 C44 -0.1(5) . . . . ?
B41 C42 C43 C44 174.3(3) . . . . ?
F48 C43 C44 F49 0.7(4) . . . . ?
C42 C43 C44 F49 179.2(3) . . . . ?
F48 C43 C44 C45 -179.0(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
F49 C44 C45 F50 1.1(5) . . . . ?
C43 C44 C45 F50 -179.1(3) . . . . ?
F49 C44 C45 C46 -179.0(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
F50 C45 C46 F51 -0.2(5) . . . . ?
C44 C45 C46 F51 179.9(3) . . . . ?
F50 C45 C46 C47 179.5(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
F51 C46 C47 F52 -2.1(4) . . . . ?
C45 C46 C47 F52 178.2(3) . . . . ?
F51 C46 C47 C42 179.4(3) . . . . ?
C45 C46 C47 C42 -0.2(5) . . . . ?
C43 C42 C47 F52 -177.9(3) . . . . ?
B41 C42 C47 F52 7.5(4) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
B41 C42 C47 C46 -174.1(3) . . . . ?
C42 B41 C53 C58 163.6(3) . . . . ?
C64 B41 C53 C58 -72.7(3) . . . . ?
P1 B41 C53 C58 47.1(3) . . . . ?
C42 B41 C53 C54 -24.4(4) . . . . ?
C64 B41 C53 C54 99.4(3) . . . . ?
P1 B41 C53 C54 -140.8(3) . . . . ?
C58 C53 C54 F59 176.3(3) . . . . ?
B41 C53 C54 F59 3.4(4) . . . . ?
C58 C53 C54 C55 -4.6(4) . . . . ?
B41 C53 C54 C55 -177.4(3) . . . . ?
F59 C54 C55 F60 2.2(4) . . . . ?
C53 C54 C55 F60 -177.0(3) . . . . ?
F59 C54 C55 C56 -179.2(3) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
F60 C55 C56 F61 0.5(5) . . . . ?
C54 C55 C56 F61 -178.0(3) . . . . ?
F60 C55 C56 C57 -178.9(3) . . . . ?
C54 C55 C56 C57 2.5(5) . . . . ?
F61 C56 C57 F62 -2.2(5) . . . . ?
C55 C56 C57 F62 177.3(3) . . . . ?
F61 C56 C57 C58 177.5(3) . . . . ?
C55 C56 C57 C58 -3.0(5) . . . . ?
F62 C57 C58 F63 -2.6(4) . . . . ?
C56 C57 C58 F63 177.7(3) . . . . ?
F62 C57 C58 C53 179.3(3) . . . . ?
C56 C57 C58 C53 -0.5(5) . . . . ?
C54 C53 C58 C57 4.1(4) . . . . ?
B41 C53 C58 C57 177.1(3) . . . . ?
C54 C53 C58 F63 -174.0(2) . . . . ?
B41 C53 C58 F63 -1.0(4) . . . . ?
C57 C58 F63 Ba1 130.7(5) . . . . ?
C53 C58 F63 Ba1 -51.1(7) . . . . ?
C42 B41 C64 C69 -132.3(3) . . . . ?
C53 B41 C64 C69 102.7(4) . . . . ?
P1 B41 C64 C69 -14.1(4) . . . . ?
C42 B41 C64 C65 50.7(4) . . . . ?
C53 B41 C64 C65 -74.3(3) . . . . ?
P1 B41 C64 C65 168.8(2) . . . . ?
C69 C64 C65 F70 -178.4(3) . . . . ?
B41 C64 C65 F70 -0.9(4) . . . . ?
C69 C64 C65 C66 4.0(5) . . . . ?
B41 C64 C65 C66 -178.5(3) . . . . ?
F70 C65 C66 F71 -1.3(5) . . . . ?
C64 C65 C66 F71 176.4(3) . . . . ?
F70 C65 C66 C67 -179.8(3) . . . . ?
C64 C65 C66 C67 -2.1(5) . . . . ?
F71 C66 C67 F72 -0.4(5) . . . . ?
C65 C66 C67 F72 178.1(3) . . . . ?
F71 C66 C67 C68 -179.6(3) . . . . ?
C65 C66 C67 C68 -1.1(5) . . . . ?
F72 C67 C68 F73 2.5(5) . . . . ?
C66 C67 C68 F73 -178.3(3) . . . . ?
F72 C67 C68 C69 -177.3(3) . . . . ?
C66 C67 C68 C69 1.9(5) . . . . ?
C65 C64 C69 F74 179.8(3) . . . . ?
B41 C64 C69 F74 2.6(5) . . . . ?
C65 C64 C69 C68 -3.1(5) . . . . ?
B41 C64 C69 C68 179.7(3) . . . . ?
F73 C68 C69 C64 -179.4(3) . . . . ?
C67 C68 C69 C64 0.4(5) . . . . ?
F73 C68 C69 F74 -2.1(5) . . . . ?
C67 C68 C69 F74 177.6(3) . . . . ?
C64 C69 F74 Ba1 -63.6(4) . . . . ?
C68 C69 F74 Ba1 118.9(3) . . . . ?
C127 P2 C121 C126 26.6(3) . . . . ?
B141 P2 C121 C126 -90.2(3) . . . . ?
Ba1 P2 C121 C126 130.5(3) . . . . ?
C127 P2 C121 C122 -155.3(2) . . . . ?
B141 P2 C121 C122 87.8(3) . . . . ?
Ba1 P2 C121 C122 -51.4(3) . . . . ?
C126 C121 C122 C123 1.8(5) . . . . ?
P2 C121 C122 C123 -176.3(3) . . . . ?
C121 C122 C123 C124 -1.2(5) . . . . ?
C122 C123 C124 C125 0.2(6) . . . . ?
C123 C124 C125 C126 0.3(6) . . . . ?
C124 C125 C126 C121 0.3(5) . . . . ?
C122 C121 C126 C125 -1.4(5) . . . . ?
P2 C121 C126 C125 176.6(3) . . . . ?
C121 P2 C127 C128 48.2(3) . . . . ?
B141 P2 C127 C128 162.3(3) . . . . ?
Ba1 P2 C127 C128 -73.0(3) . . . . ?
C121 P2 C127 C132 -142.3(3) . . . . ?
B141 P2 C127 C132 -28.2(3) . . . . ?
Ba1 P2 C127 C132 96.4(3) . . . . ?
C132 C127 C128 C129 1.6(6) . . . . ?
P2 C127 C128 C129 171.5(4) . . . . ?
C127 C128 C129 C130 -1.2(7) . . . . ?
C128 C129 C130 C131 1.0(8) . . . . ?
C129 C130 C131 C132 -1.1(7) . . . . ?
C130 C131 C132 C127 1.6(6) . . . . ?
C128 C127 C132 C131 -1.8(5) . . . . ?
P2 C127 C132 C131 -171.3(3) . . . . ?
C153 B141 C142 C147 -165.9(3) . . . . ?
C164 B141 C142 C147 68.9(3) . . . . ?
P2 B141 C142 C147 -50.2(3) . . . . ?
C153 B141 C142 C143 17.9(4) . . . . ?
C164 B141 C142 C143 -107.3(3) . . . . ?
P2 B141 C142 C143 133.7(3) . . . . ?
C147 C142 C143 F148 -172.3(3) . . . . ?
B141 C142 C143 F148 4.1(5) . . . . ?
C147 C142 C143 C144 4.9(5) . . . . ?
B141 C142 C143 C144 -178.7(3) . . . . ?
F148 C143 C144 F149 -3.0(4) . . . . ?
C142 C143 C144 F149 179.6(3) . . . . ?
F148 C143 C144 C145 175.3(3) . . . . ?
C142 C143 C144 C145 -2.0(5) . . . . ?
F149 C144 C145 F150 -1.9(5) . . . . ?
C143 C144 C145 F150 179.7(3) . . . . ?
F149 C144 C145 C146 176.3(3) . . . . ?
C143 C144 C145 C146 -2.1(5) . . . . ?
F150 C145 C146 F151 1.6(5) . . . . ?
C144 C145 C146 F151 -176.7(3) . . . . ?
F150 C145 C146 C147 -179.0(3) . . . . ?
C144 C145 C146 C147 2.7(5) . . . . ?
F151 C146 C147 F152 2.9(4) . . . . ?
C145 C146 C147 F152 -176.4(3) . . . . ?
F151 C146 C147 C142 180.0(3) . . . . ?
C145 C146 C147 C142 0.6(5) . . . . ?
C143 C142 C147 F152 172.6(3) . . . . ?
B141 C142 C147 F152 -4.0(4) . . . . ?
C143 C142 C147 C146 -4.2(5) . . . . ?
B141 C142 C147 C146 179.1(3) . . . . ?
C146 C147 F152 Ba1 -118.7(3) . . . . ?
C142 C147 F152 Ba1 64.1(5) . . . . ?
C164 B141 C153 C154 162.2(3) . . . . ?
C142 B141 C153 C154 43.4(4) . . . . ?
P2 B141 C153 C154 -72.1(3) . . . . ?
C164 B141 C153 C158 -24.8(4) . . . . ?
C142 B141 C153 C158 -143.6(3) . . . . ?
P2 B141 C153 C158 100.9(3) . . . . ?
C158 C153 C154 F159 177.1(3) . . . . ?
B141 C153 C154 F159 -9.1(4) . . . . ?
C158 C153 C154 C155 -2.8(5) . . . . ?
B141 C153 C154 C155 171.0(3) . . . . ?
F159 C154 C155 F160 2.2(5) . . . . ?
C153 C154 C155 F160 -177.8(3) . . . . ?
F159 C154 C155 C156 -179.3(3) . . . . ?
C153 C154 C155 C156 0.7(6) . . . . ?
F160 C155 C156 F161 0.3(6) . . . . ?
C154 C155 C156 F161 -178.3(3) . . . . ?
F160 C155 C156 C157 179.9(4) . . . . ?
C154 C155 C156 C157 1.3(6) . . . . ?
F161 C156 C157 F162 -1.2(6) . . . . ?
C155 C156 C157 F162 179.2(3) . . . . ?
F161 C156 C157 C158 178.7(4) . . . . ?
C155 C156 C157 C158 -0.9(6) . . . . ?
F162 C157 C158 F163 -1.7(5) . . . . ?
C156 C157 C158 F163 178.5(3) . . . . ?
F162 C157 C158 C153 178.3(3) . . . . ?
C156 C157 C158 C153 -1.5(6) . . . . ?
C154 C153 C158 F163 -176.8(3) . . . . ?
B141 C153 C158 F163 9.5(5) . . . . ?
C154 C153 C158 C157 3.2(5) . . . . ?
B141 C153 C158 C157 -170.5(3) . . . . ?
C153 B141 C164 C169 132.2(3) . . . . ?
C142 B141 C164 C169 -101.6(4) . . . . ?
P2 B141 C164 C169 11.1(4) . . . . ?
C153 B141 C164 C165 -56.9(4) . . . . ?
C142 B141 C164 C165 69.3(3) . . . . ?
P2 B141 C164 C165 -178.0(2) . . . . ?
C169 C164 C165 F170 -179.7(3) . . . . ?
B141 C164 C165 F170 7.9(4) . . . . ?
C169 C164 C165 C166 1.3(5) . . . . ?
B141 C164 C165 C166 -171.1(3) . . . . ?
F170 C165 C166 F171 -0.1(5) . . . . ?
C164 C165 C166 F171 178.9(3) . . . . ?
F170 C165 C166 C167 -179.0(3) . . . . ?
C164 C165 C166 C167 0.0(5) . . . . ?
F171 C166 C167 F172 0.3(5) . . . . ?
C165 C166 C167 F172 179.3(3) . . . . ?
F171 C166 C167 C168 179.5(3) . . . . ?
C165 C166 C167 C168 -1.6(5) . . . . ?
F172 C167 C168 F173 -1.3(6) . . . . ?
C166 C167 C168 F173 179.5(3) . . . . ?
F172 C167 C168 C169 -179.1(3) . . . . ?
C166 C167 C168 C169 1.8(6) . . . . ?
F173 C168 C169 C164 -178.1(3) . . . . ?
C167 C168 C169 C164 -0.4(6) . . . . ?
F173 C168 C169 F174 1.0(5) . . . . ?
C167 C168 C169 F174 178.8(3) . . . . ?
C165 C164 C169 C168 -1.2(5) . . . . ?
B141 C164 C169 C168 170.2(3) . . . . ?
C165 C164 C169 F174 179.7(3) . . . . ?
B141 C164 C169 F174 -8.9(5) . . . . ?
C168 C169 F174 Ba1 -109.5(4) . . . . ?
C164 C169 F174 Ba1 69.7(5) . . . . ?
C207 C202 C203 C204 0.0 . . . . ?
C201 C202 C203 C204 172.5(6) . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C202 0.0 . . . . ?
C203 C202 C207 C206 0.0 . . . . ?
C201 C202 C207 C206 -172.4(6) . . . . ?
