# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1ppghb
_database_code_depnum_ccdc_archive 'CCDC 1569762'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '[TpBa(Ph2CCH2CCH3Ph2)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H95 B Ba N6'
_chemical_formula_weight         1240.72

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9194(19)
_cell_length_b                   15.110(2)
_cell_length_c                   18.808(3)
_cell_angle_alpha                81.415(3)
_cell_angle_beta                 85.327(2)
_cell_angle_gamma                66.844(3)
_cell_volume                     3336.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2365
_cell_measurement_theta_min      4.382
_cell_measurement_theta_max      40.378

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.438428
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15929
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             11459
_reflns_number_gt                8205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11459
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_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_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
C1 C 0.5373(5) 1.0372(4) 0.3926(3) 0.0331(13) Uani 1 1 d . . . . .
H1 H 0.484684 1.006953 0.401384 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6187(5) 1.0160(4) 0.4419(3) 0.0388(15) Uani 1 1 d . . . . .
H2 H 0.622402 0.969373 0.482544 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6967(5) 1.0600(4) 0.4349(3) 0.0404(15) Uani 1 1 d . . . . .
H3 H 0.756085 1.041016 0.467630 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6828(5) 1.1328(4) 0.3776(3) 0.0380(14) Uani 1 1 d . . . . .
H4 H 0.729899 1.168351 0.373619 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6032(5) 1.1552(4) 0.3264(3) 0.0341(14) Uani 1 1 d . . . . .
H5 H 0.597006 1.206434 0.288864 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5287(4) 1.1049(4) 0.3269(3) 0.0307(13) Uani 1 1 d . . . . .
C7 C 0.4685(5) 1.1083(4) 0.2667(3) 0.0342(14) Uani 1 1 d . . . . .
C8 C 0.3895(5) 1.0588(4) 0.2717(3) 0.0340(14) Uani 1 1 d . . . . .
C9 C 0.3898(5) 1.0002(4) 0.2200(3) 0.0408(15) Uani 1 1 d . . . . .
H9 H 0.443597 0.991824 0.181439 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3159(6) 0.9547(5) 0.2228(3) 0.0516(18) Uani 1 1 d . . . . .
H10 H 0.319720 0.916221 0.186284 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2361(6) 0.9638(5) 0.2777(3) 0.0516(18) Uani 1 1 d . . . . .
H11 H 0.184931 0.932357 0.279528 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2331(5) 1.0201(5) 0.3300(3) 0.0509(17) Uani 1 1 d . . . . .
H12 H 0.179851 1.026703 0.368883 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3070(5) 1.0671(4) 0.3264(3) 0.0461(16) Uani 1 1 d . . . . .
H13 H 0.301336 1.106532 0.362563 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4807(5) 1.1638(4) 0.1949(3) 0.0339(14) Uani 1 1 d . . . . .
H14A H 0.480683 1.124898 0.157015 0.041 Uiso 1 1 calc R U . . .
H14B H 0.555885 1.167325 0.192844 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3912(5) 1.2703(4) 0.1744(3) 0.0412(15) Uani 1 1 d . . . . .
C16 C 0.2744(5) 1.2647(5) 0.1698(4) 0.0516(17) Uani 1 1 d . . . . .
H16A H 0.278590 1.222502 0.133883 0.077 Uiso 1 1 calc R U . . .
H16B H 0.253034 1.238199 0.216781 0.077 Uiso 1 1 calc R U . . .
H16C H 0.218023 1.329891 0.155683 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3891(6) 1.3359(4) 0.2302(3) 0.0476(16) Uani 1 1 d . . . . .
C18 C 0.3118(7) 1.3535(5) 0.2879(4) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.258111 1.324269 0.292980 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3111(9) 1.4111(6) 0.3370(4) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.253216 1.426550 0.373148 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3945(9) 1.4474(6) 0.3345(5) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.396963 1.484109 0.370675 0.105 Uiso 1 1 calc R U . . .
C21 C 0.4736(8) 1.4302(5) 0.2796(5) 0.080(3) Uani 1 1 d . . . . .
H21 H 0.530156 1.455997 0.277271 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4713(6) 1.3747(5) 0.2269(4) 0.0572(19) Uani 1 1 d . . . . .
H22 H 0.525959 1.363446 0.188686 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4148(5) 1.3152(5) 0.0979(3) 0.0414(15) Uani 1 1 d . . . . .
C24 C 0.4827(5) 1.2605(5) 0.0467(4) 0.0564(19) Uani 1 1 d . . . . .
H24 H 0.520385 1.192393 0.058830 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4970(6) 1.3032(7) -0.0227(4) 0.074(2) Uani 1 1 d . . . . .
H25 H 0.542521 1.263673 -0.057254 0.089 Uiso 1 1 calc R U . . .
C26 C 0.4458(6) 1.4018(7) -0.0411(4) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.455887 1.430972 -0.088054 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3801(7) 1.4572(6) 0.0093(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.346370 1.525679 -0.002384 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3620(6) 1.4143(5) 0.0776(4) 0.0557(18) Uani 1 1 d . . . . .
H28 H 0.312610 1.453869 0.110857 0.067 Uiso 1 1 calc R U . . .
C30 C 1.0070(6) 0.5383(5) 0.1345(4) 0.065(2) Uani 1 1 d . . . . .
H30A H 1.047021 0.560024 0.165752 0.098 Uiso 1 1 calc R U . . .
H30B H 0.983629 0.488711 0.162165 0.098 Uiso 1 1 calc R U . . .
H30C H 1.057070 0.510875 0.094427 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8382(6) 0.5952(5) 0.0563(4) 0.063(2) Uani 1 1 d . . . . .
H31A H 0.772619 0.652567 0.038777 0.094 Uiso 1 1 calc R U . . .
H31B H 0.886294 0.568388 0.015373 0.094 Uiso 1 1 calc R U . . .
H31C H 0.812852 0.546224 0.083112 0.094 Uiso 1 1 calc R U . . .
C32 C 0.9044(5) 0.6236(4) 0.1054(3) 0.0458(17) Uani 1 1 d . . . . .
H32 H 0.930584 0.672461 0.076547 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8292(5) 0.6713(4) 0.1673(3) 0.0342(14) Uani 1 1 d . . . . .
C34 C 0.7582(5) 0.6410(4) 0.2123(3) 0.0412(15) Uani 1 1 d . . . . .
H34 H 0.741474 0.585492 0.210881 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7156(5) 0.7084(4) 0.2608(3) 0.0304(13) Uani 1 1 d . . . . .
C36 C 0.6432(5) 0.7034(4) 0.3278(3) 0.0331(13) Uani 1 1 d . . . . .
C37 C 0.7117(5) 0.6175(4) 0.3821(3) 0.0506(17) Uani 1 1 d . . . . .
H37A H 0.779743 0.626244 0.394512 0.061 Uiso 1 1 calc R U . . .
H37B H 0.736300 0.556642 0.360049 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5369(5) 0.6878(5) 0.3098(3) 0.0483(17) Uani 1 1 d . . . . .
H38A H 0.489683 0.743763 0.276347 0.058 Uiso 1 1 calc R U . . .
H38B H 0.559634 0.628626 0.285921 0.058 Uiso 1 1 calc R U . . .
C39 C 0.6014(5) 0.7967(4) 0.3648(3) 0.0380(15) Uani 1 1 d . . . . .
H39A H 0.667056 0.809210 0.377150 0.046 Uiso 1 1 calc R U . . .
H39B H 0.555019 0.852542 0.331043 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5317(5) 0.7874(4) 0.4332(3) 0.0454(17) Uani 1 1 d . . . . .
H40 H 0.506478 0.848598 0.455879 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6019(6) 0.7033(5) 0.4855(3) 0.0577(19) Uani 1 1 d . . . . .
H41A H 0.556928 0.697821 0.529920 0.069 Uiso 1 1 calc R U . . .
H41B H 0.668215 0.714243 0.498663 0.069 Uiso 1 1 calc R U . . .
C42 C 0.6407(6) 0.6097(5) 0.4510(3) 0.057(2) Uani 1 1 d . . . . .
H42 H 0.687494 0.554067 0.485796 0.069 Uiso 1 1 calc R U . . .
C43 C 0.5404(7) 0.5918(5) 0.4319(4) 0.067(2) Uani 1 1 d . . . . .
H43A H 0.495639 0.584118 0.475887 0.081 Uiso 1 1 calc R U . . .
H43B H 0.565951 0.531312 0.409264 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4682(6) 0.6773(5) 0.3798(4) 0.060(2) Uani 1 1 d . . . . .
H44 H 0.401013 0.665794 0.367690 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4288(5) 0.7709(5) 0.4140(4) 0.0565(19) Uani 1 1 d . . . . .
H45A H 0.382042 0.826201 0.379896 0.068 Uiso 1 1 calc R U . . .
H45B H 0.382470 0.765980 0.457842 0.068 Uiso 1 1 calc R U . . .
C50 C 1.1731(6) 0.8148(5) 0.1091(3) 0.0550(19) Uani 1 1 d . . . . .
H50A H 1.216129 0.801508 0.063837 0.083 Uiso 1 1 calc R U . . .
H50B H 1.095407 0.859369 0.098787 0.083 Uiso 1 1 calc R U . . .
H50C H 1.207644 0.844513 0.137849 0.083 Uiso 1 1 calc R U . . .
C51 C 1.2925(5) 0.6471(5) 0.1653(3) 0.066(2) Uani 1 1 d . . . . .
H51A H 1.334691 0.635351 0.119631 0.100 Uiso 1 1 calc R U . . .
H51B H 1.329718 0.672569 0.195647 0.100 Uiso 1 1 calc R U . . .
H51C H 1.290049 0.586018 0.190045 0.100 Uiso 1 1 calc R U . . .
C52 C 1.1735(5) 0.7202(4) 0.1509(3) 0.0362(14) Uani 1 1 d . . . . .
H52 H 1.136168 0.691945 0.121377 0.043 Uiso 1 1 calc R U . . .
C53 C 1.1078(4) 0.7387(4) 0.2209(3) 0.0305(13) Uani 1 1 d . . . . .
C54 C 1.1447(5) 0.7216(4) 0.2901(3) 0.0373(14) Uani 1 1 d . . . . .
H54 H 1.220398 0.690499 0.305290 0.045 Uiso 1 1 calc R U . . .
C55 C 1.0491(5) 0.7588(4) 0.3335(3) 0.0316(13) Uani 1 1 d . . . . .
C56 C 1.0434(5) 0.7525(4) 0.4145(3) 0.0362(14) Uani 1 1 d . . . . .
C57 C 1.1249(7) 0.7892(6) 0.4409(4) 0.081(3) Uani 1 1 d . . . . .
H57A H 1.105036 0.858075 0.420678 0.097 Uiso 1 1 calc R U . . .
H57B H 1.202033 0.751496 0.423555 0.097 Uiso 1 1 calc R U . . .
C58 C 1.0748(7) 0.6468(5) 0.4477(3) 0.074(2) Uani 1 1 d . . . . .
H58A H 1.151512 0.606979 0.431061 0.089 Uiso 1 1 calc R U . . .
H58B H 1.021703 0.621494 0.431736 0.089 Uiso 1 1 calc R U . . .
C59 C 0.9251(6) 0.8116(6) 0.4418(3) 0.072(2) Uani 1 1 d . . . . .
H59A H 0.871418 0.785594 0.427745 0.086 Uiso 1 1 calc R U . . .
H59B H 0.901596 0.879930 0.419513 0.086 Uiso 1 1 calc R U . . .
C60 C 0.9223(7) 0.8070(7) 0.5254(4) 0.083(3) Uani 1 1 d . . . . .
H60 H 0.845207 0.846921 0.543028 0.099 Uiso 1 1 calc R U . . .
C61 C 1.0063(8) 0.8429(7) 0.5461(4) 0.099(3) Uani 1 1 d . . . . .
H61A H 1.002670 0.842816 0.598874 0.119 Uiso 1 1 calc R U . . .
H61B H 0.987978 0.910446 0.523109 0.119 Uiso 1 1 calc R U . . .
C62 C 1.1228(8) 0.7804(8) 0.5234(4) 0.094(3) Uani 1 1 d . . . . .
H62 H 1.178424 0.803859 0.539386 0.113 Uiso 1 1 calc R U . . .
C63 C 1.1524(7) 0.6754(8) 0.5532(4) 0.109(4) Uani 1 1 d . . . . .
H63A H 1.228791 0.636119 0.535647 0.131 Uiso 1 1 calc R U . . .
H63B H 1.153332 0.668487 0.606341 0.131 Uiso 1 1 calc R U . . .
C64 C 1.0705(9) 0.6385(7) 0.5313(4) 0.097(3) Uani 1 1 d . . . . .
H64 H 1.089939 0.569398 0.552832 0.116 Uiso 1 1 calc R U . . .
C65 C 0.9540(8) 0.7004(8) 0.5547(4) 0.105(3) Uani 1 1 d . . . . .
H65A H 0.949035 0.693740 0.607934 0.126 Uiso 1 1 calc R U . . .
H65B H 0.899525 0.677264 0.537979 0.126 Uiso 1 1 calc R U . . .
C70 C 0.7148(5) 0.9644(4) -0.0336(3) 0.0418(15) Uani 1 1 d . . . . .
H70A H 0.685908 0.929859 -0.061714 0.063 Uiso 1 1 calc R U . . .
H70B H 0.660253 1.031419 -0.033488 0.063 Uiso 1 1 calc R U . . .
H70C H 0.786413 0.964681 -0.055136 0.063 Uiso 1 1 calc R U . . .
C71 C 0.6241(5) 0.9065(5) 0.0757(3) 0.0461(16) Uani 1 1 d . . . . .
H71A H 0.597213 0.873390 0.045042 0.069 Uiso 1 1 calc R U . . .
H71B H 0.637981 0.869707 0.123922 0.069 Uiso 1 1 calc R U . . .
H71C H 0.567021 0.971873 0.079002 0.069 Uiso 1 1 calc R U . . .
C72 C 0.7333(5) 0.9137(4) 0.0434(3) 0.0324(13) Uani 1 1 d . . . . .
H72 H 0.790792 0.846293 0.041970 0.039 Uiso 1 1 calc R U . . .
C73 C 0.7776(4) 0.9639(4) 0.0885(3) 0.0269(12) Uani 1 1 d . . . . .
C74 C 0.7711(4) 1.0577(4) 0.0787(3) 0.0291(13) Uani 1 1 d . . . . .
H74 H 0.733110 1.107376 0.041521 0.035 Uiso 1 1 calc R U . . .
C75 C 0.8318(4) 1.0661(4) 0.1344(3) 0.0252(12) Uani 1 1 d . . . . .
C76 C 0.8635(4) 1.1484(4) 0.1449(3) 0.0276(12) Uani 1 1 d . . . . .
C77 C 0.9665(6) 1.1433(5) 0.0970(4) 0.064(2) Uani 1 1 d . . . . .
H77A H 0.949736 1.144269 0.046428 0.077 Uiso 1 1 calc R U . . .
H77B H 1.030437 1.081594 0.111522 0.077 Uiso 1 1 calc R U . . .
C78 C 0.8913(7) 1.1451(5) 0.2225(3) 0.069(2) Uani 1 1 d . . . . .
H78A H 0.951947 1.081873 0.238270 0.083 Uiso 1 1 calc R U . . .
H78B H 0.823991 1.151449 0.253787 0.083 Uiso 1 1 calc R U . . .
C79 C 0.7688(6) 1.2465(4) 0.1222(4) 0.0577(19) Uani 1 1 d . . . . .
H79A H 0.700352 1.252207 0.152138 0.069 Uiso 1 1 calc R U . . .
H79B H 0.750711 1.250413 0.071375 0.069 Uiso 1 1 calc R U . . .
C80 C 0.8041(6) 1.3305(5) 0.1308(4) 0.061(2) Uani 1 1 d . . . . .
H80 H 0.740765 1.393785 0.116553 0.073 Uiso 1 1 calc R U . . .
C81 C 0.9033(7) 1.3225(5) 0.0828(4) 0.070(2) Uani 1 1 d . . . . .
H81A H 0.883534 1.325961 0.032471 0.084 Uiso 1 1 calc R U . . .
H81B H 0.925238 1.377646 0.085993 0.084 Uiso 1 1 calc R U . . .
C82 C 0.9996(6) 1.2299(6) 0.1031(5) 0.072(2) Uani 1 1 d . . . . .
H82 H 1.066096 1.226233 0.070694 0.086 Uiso 1 1 calc R U . . .
C83 C 1.0303(7) 1.2198(6) 0.1791(6) 0.093(3) Uani 1 1 d . . . . .
H83A H 1.057771 1.270767 0.185083 0.111 Uiso 1 1 calc R U . . .
H83B H 1.091958 1.155871 0.191579 0.111 Uiso 1 1 calc R U . . .
C84 C 0.9298(9) 1.2285(5) 0.2299(4) 0.076(3) Uani 1 1 d . . . . .
H84 H 0.950498 1.224856 0.280671 0.091 Uiso 1 1 calc R U . . .
C85 C 0.8318(7) 1.3242(6) 0.2080(4) 0.071(2) Uani 1 1 d . . . . .
H85A H 0.765004 1.328292 0.239284 0.085 Uiso 1 1 calc R U . . .
H85B H 0.852221 1.379196 0.214068 0.085 Uiso 1 1 calc R U . . .
B1 B 0.9091(5) 0.8060(5) 0.1646(3) 0.0270(14) Uani 1 1 d . . . . .
N1 N 0.8285(4) 0.7537(3) 0.1873(2) 0.0257(10) Uani 1 1 d . . . . .
N2 N 0.7547(3) 0.7789(3) 0.2462(2) 0.0276(10) Uani 1 1 d . . . . .
N3 N 0.9937(3) 0.7843(3) 0.2236(2) 0.0237(10) Uani 1 1 d . . . . .
N4 N 0.9567(4) 0.7966(3) 0.2944(2) 0.0264(10) Uani 1 1 d . . . . .
N5 N 0.8399(4) 0.9180(3) 0.1482(2) 0.0285(10) Uani 1 1 d . . . . .
N6 N 0.8736(4) 0.9818(3) 0.1764(2) 0.0301(11) Uani 1 1 d . . . . .
Ba1 Ba 0.74451(3) 0.94529(2) 0.29620(2) 0.02688(11) Uani 1 1 d . . . . .
H1B1 H 0.957(3) 0.776(3) 0.114(2) 0.008(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
C1 C2 1.368(8) . ?
C1 C6 1.463(7) . ?
C1 Ba1 3.069(5) . ?
C2 C3 1.397(8) . ?
C2 Ba1 3.173(5) . ?
C3 C4 1.388(8) . ?
C3 Ba1 3.230(5) . ?
C4 C5 1.374(8) . ?
C4 Ba1 3.213(5) . ?
C5 C6 1.441(7) . ?
C5 Ba1 3.087(5) . ?
C6 C7 1.409(7) . ?
C6 Ba1 2.965(5) . ?
C7 C8 1.474(7) . ?
C7 C14 1.511(7) . ?
C8 C13 1.402(7) . ?
C8 C9 1.407(7) . ?
C9 C10 1.373(8) . ?
C10 C11 1.380(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.388(8) . ?
C14 C15 1.581(8) . ?
C15 C17 1.540(8) . ?
C15 C23 1.556(8) . ?
C15 C16 1.553(8) . ?
C17 C22 1.394(9) . ?
C17 C18 1.395(9) . ?
C18 C19 1.358(9) . ?
C19 C20 1.383(12) . ?
C20 C21 1.370(11) . ?
C21 C22 1.399(9) . ?
C23 C24 1.382(8) . ?
C23 C28 1.387(8) . ?
C24 C25 1.398(9) . ?
C25 C26 1.374(10) . ?
C26 C27 1.365(10) . ?
C27 C28 1.396(9) . ?
C30 C32 1.511(9) . ?
C31 C32 1.518(8) . ?
C32 C33 1.529(7) . ?
C33 N1 1.349(6) . ?
C33 C34 1.362(7) . ?
C34 C35 1.388(7) . ?
C35 N2 1.333(6) . ?
C35 C36 1.518(7) . ?
C36 C37 1.536(8) . ?
C36 C39 1.547(7) . ?
C36 C38 1.552(8) . ?
C37 C42 1.544(8) . ?
C38 C44 1.550(8) . ?
C39 C40 1.531(7) . ?
C40 C41 1.507(9) . ?
C40 C45 1.526(9) . ?
C41 C42 1.529(9) . ?
C42 C43 1.504(10) . ?
C43 C44 1.524(10) . ?
C44 C45 1.524(9) . ?
C50 C52 1.525(8) . ?
C51 C52 1.516(8) . ?
C52 C53 1.508(7) . ?
C53 N3 1.360(6) . ?
C53 C54 1.375(7) . ?
C54 C55 1.391(7) . ?
C55 N4 1.331(6) . ?
C55 C56 1.511(7) . ?
C56 C57 1.513(9) . ?
C56 C59 1.527(8) . ?
C56 C58 1.530(9) . ?
C57 C62 1.537(10) . ?
C58 C64 1.557(9) . ?
C59 C60 1.560(9) . ?
C60 C61 1.490(12) . ?
C60 C65 1.523(12) . ?
C61 C62 1.495(11) . ?
C62 C63 1.506(13) . ?
C63 C64 1.486(13) . ?
C64 C65 1.497(11) . ?
C70 C72 1.524(7) . ?
C71 C72 1.528(7) . ?
C72 C73 1.495(7) . ?
C73 N5 1.366(6) . ?
C73 C74 1.372(7) . ?
C74 C75 1.407(7) . ?
C75 N6 1.329(6) . ?
C75 C76 1.497(7) . ?
C76 C78 1.519(8) . ?
C76 C77 1.527(7) . ?
C76 C79 1.532(8) . ?
C77 C82 1.550(9) . ?
C78 C84 1.552(8) . ?
C79 C80 1.541(8) . ?
C80 C81 1.481(9) . ?
C80 C85 1.504(10) . ?
C81 C82 1.484(10) . ?
C82 C83 1.484(12) . ?
C83 C84 1.522(11) . ?
C84 C85 1.527(11) . ?
B1 N3 1.530(7) . ?
B1 N1 1.539(7) . ?
B1 N5 1.568(7) . ?
N1 N2 1.396(5) . ?
N2 Ba1 2.765(4) . ?
N3 N4 1.392(5) . ?
N4 Ba1 2.780(4) . ?
N5 N6 1.386(5) . ?
N5 Ba1 2.970(4) . ?
N6 Ba1 2.811(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
C2 C1 C6 122.2(5) . . ?
C2 C1 Ba1 81.7(3) . . ?
C6 C1 Ba1 72.0(3) . . ?
C1 C2 C3 122.8(6) . . ?
C1 C2 Ba1 73.1(3) . . ?
C3 C2 Ba1 79.7(3) . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 Ba1 76.9(3) . . ?
C2 C3 Ba1 75.2(3) . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 Ba1 72.3(3) . . ?
C3 C4 Ba1 78.2(3) . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 Ba1 82.6(3) . . ?
C6 C5 Ba1 71.5(3) . . ?
C7 C6 C5 123.8(5) . . ?
C7 C6 C1 123.3(5) . . ?
C5 C6 C1 112.2(5) . . ?
C7 C6 Ba1 99.1(3) . . ?
C5 C6 Ba1 81.0(3) . . ?
C1 C6 Ba1 80.0(3) . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 C14 121.6(5) . . ?
C8 C7 C14 117.4(5) . . ?
C13 C8 C9 114.3(5) . . ?
C13 C8 C7 123.7(5) . . ?
C9 C8 C7 121.9(5) . . ?
C10 C9 C8 123.1(5) . . ?
C9 C10 C11 121.1(6) . . ?
C10 C11 C12 117.9(6) . . ?
C11 C12 C13 120.7(6) . . ?
C12 C13 C8 122.9(6) . . ?
C7 C14 C15 118.9(4) . . ?
C17 C15 C23 109.8(5) . . ?
C17 C15 C16 111.5(5) . . ?
C23 C15 C16 104.9(5) . . ?
C17 C15 C14 110.4(5) . . ?
C23 C15 C14 111.9(5) . . ?
C16 C15 C14 108.2(5) . . ?
C22 C17 C18 117.6(6) . . ?
C22 C17 C15 119.9(6) . . ?
C18 C17 C15 122.4(6) . . ?
C19 C18 C17 121.9(8) . . ?
C18 C19 C20 120.1(8) . . ?
C21 C20 C19 119.8(8) . . ?
C20 C21 C22 120.2(9) . . ?
C17 C22 C21 120.2(7) . . ?
C24 C23 C28 117.0(6) . . ?
C24 C23 C15 123.3(6) . . ?
C28 C23 C15 119.6(6) . . ?
C23 C24 C25 121.5(7) . . ?
C26 C25 C24 120.4(7) . . ?
C27 C26 C25 118.9(7) . . ?
C26 C27 C28 120.8(7) . . ?
C23 C28 C27 121.3(7) . . ?
C30 C32 C31 112.3(5) . . ?
C30 C32 C33 110.1(5) . . ?
C31 C32 C33 110.5(5) . . ?
N1 C33 C34 108.6(5) . . ?
N1 C33 C32 122.0(5) . . ?
C34 C33 C32 129.4(5) . . ?
C33 C34 C35 105.4(5) . . ?
N2 C35 C34 111.6(5) . . ?
N2 C35 C36 120.6(4) . . ?
C34 C35 C36 127.5(5) . . ?
C35 C36 C37 109.1(5) . . ?
C35 C36 C39 113.1(4) . . ?
C37 C36 C39 108.3(5) . . ?
C35 C36 C38 111.1(5) . . ?
C37 C36 C38 108.2(5) . . ?
C39 C36 C38 106.9(5) . . ?
C36 C37 C42 110.8(5) . . ?
C44 C38 C36 109.8(5) . . ?
C40 C39 C36 111.4(4) . . ?
C41 C40 C45 109.6(5) . . ?
C41 C40 C39 109.9(5) . . ?
C45 C40 C39 109.4(5) . . ?
C40 C41 C42 109.5(5) . . ?
C43 C42 C41 110.1(6) . . ?
C43 C42 C37 108.9(6) . . ?
C41 C42 C37 110.0(5) . . ?
C42 C43 C44 109.2(5) . . ?
C45 C44 C43 110.3(6) . . ?
C45 C44 C38 109.1(5) . . ?
C43 C44 C38 110.1(5) . . ?
C40 C45 C44 108.9(5) . . ?
C53 C52 C51 109.9(5) . . ?
C53 C52 C50 110.5(5) . . ?
C51 C52 C50 111.4(5) . . ?
N3 C53 C54 107.4(4) . . ?
N3 C53 C52 122.2(5) . . ?
C54 C53 C52 130.3(5) . . ?
C53 C54 C55 106.3(5) . . ?
N4 C55 C54 110.8(5) . . ?
N4 C55 C56 121.9(5) . . ?
C54 C55 C56 127.1(5) . . ?
C55 C56 C57 111.0(5) . . ?
C55 C56 C59 111.4(5) . . ?
C57 C56 C59 108.5(5) . . ?
C55 C56 C58 109.7(5) . . ?
C57 C56 C58 108.1(6) . . ?
C59 C56 C58 108.0(6) . . ?
C56 C57 C62 111.6(7) . . ?
C56 C58 C64 110.6(6) . . ?
C56 C59 C60 110.5(5) . . ?
C61 C60 C65 110.7(8) . . ?
C61 C60 C59 109.1(7) . . ?
C65 C60 C59 105.7(7) . . ?
C60 C61 C62 110.9(7) . . ?
C61 C62 C63 111.7(8) . . ?
C61 C62 C57 106.8(7) . . ?
C63 C62 C57 108.5(7) . . ?
C64 C63 C62 111.4(7) . . ?
C63 C64 C65 109.6(8) . . ?
C63 C64 C58 107.9(8) . . ?
C65 C64 C58 108.2(7) . . ?
C64 C65 C60 112.1(7) . . ?
C73 C72 C70 111.5(5) . . ?
C73 C72 C71 111.3(4) . . ?
C70 C72 C71 109.9(5) . . ?
N5 C73 C74 107.1(4) . . ?
N5 C73 C72 123.2(5) . . ?
C74 C73 C72 129.6(5) . . ?
C73 C74 C75 106.6(5) . . ?
N6 C75 C74 109.9(4) . . ?
N6 C75 C76 120.3(5) . . ?
C74 C75 C76 129.3(5) . . ?
C75 C76 C78 112.3(4) . . ?
C75 C76 C77 108.7(4) . . ?
C78 C76 C77 108.8(6) . . ?
C75 C76 C79 111.1(5) . . ?
C78 C76 C79 108.4(5) . . ?
C77 C76 C79 107.3(5) . . ?
C76 C77 C82 110.8(5) . . ?
C76 C78 C84 110.5(5) . . ?
C76 C79 C80 110.6(5) . . ?
C81 C80 C85 110.8(6) . . ?
C81 C80 C79 108.2(6) . . ?
C85 C80 C79 109.4(6) . . ?
C82 C81 C80 110.9(6) . . ?
C83 C82 C81 111.5(7) . . ?
C83 C82 C77 106.2(7) . . ?
C81 C82 C77 109.7(6) . . ?
C82 C83 C84 111.2(6) . . ?
C83 C84 C85 109.6(6) . . ?
C83 C84 C78 108.7(7) . . ?
C85 C84 C78 107.5(7) . . ?
C80 C85 C84 109.9(6) . . ?
N3 B1 N1 110.4(4) . . ?
N3 B1 N5 110.6(4) . . ?
N1 B1 N5 109.7(4) . . ?
C33 N1 N2 109.5(4) . . ?
C33 N1 B1 129.4(4) . . ?
N2 N1 B1 120.0(4) . . ?
C35 N2 N1 104.8(4) . . ?
C35 N2 Ba1 141.5(3) . . ?
N1 N2 Ba1 113.6(3) . . ?
C53 N3 N4 109.7(4) . . ?
C53 N3 B1 129.1(4) . . ?
N4 N3 B1 120.4(4) . . ?
C55 N4 N3 105.8(4) . . ?
C55 N4 Ba1 138.6(3) . . ?
N3 N4 Ba1 109.6(3) . . ?
C73 N5 N6 109.9(4) . . ?
C73 N5 B1 125.6(4) . . ?
N6 N5 B1 119.5(4) . . ?
C73 N5 Ba1 122.2(3) . . ?
N6 N5 Ba1 69.8(2) . . ?
B1 N5 Ba1 96.1(3) . . ?
C75 N6 N5 106.5(4) . . ?
C75 N6 Ba1 118.7(3) . . ?
N5 N6 Ba1 82.6(2) . . ?
N2 Ba1 N4 64.31(12) . . ?
N2 Ba1 N6 90.39(12) . . ?
N4 Ba1 N6 69.19(12) . . ?
N2 Ba1 C6 122.69(14) . . ?
N4 Ba1 C6 168.91(13) . . ?
N6 Ba1 C6 117.27(14) . . ?
N2 Ba1 N5 64.36(11) . . ?
N4 Ba1 N5 67.36(12) . . ?
N6 Ba1 N5 27.56(11) . . ?
C6 Ba1 N5 122.78(14) . . ?
N2 Ba1 C1 114.22(13) . . ?
N4 Ba1 C1 143.52(13) . . ?
N6 Ba1 C1 144.62(14) . . ?
C6 Ba1 C1 28.00(14) . . ?
N5 Ba1 C1 147.80(14) . . ?
N2 Ba1 C5 148.68(14) . . ?
N4 Ba1 C5 146.93(13) . . ?
N6 Ba1 C5 99.96(14) . . ?
C6 Ba1 C5 27.46(14) . . ?
N5 Ba1 C5 117.20(14) . . ?
C1 Ba1 C5 46.10(14) . . ?
N2 Ba1 C2 123.45(14) . . ?
N4 Ba1 C2 121.95(14) . . ?
N6 Ba1 C2 146.15(14) . . ?
C6 Ba1 C2 47.48(15) . . ?
N5 Ba1 C2 169.16(13) . . ?
C1 Ba1 C2 25.24(14) . . ?
C5 Ba1 C2 52.05(15) . . ?
N2 Ba1 C4 166.13(13) . . ?
N4 Ba1 C4 124.26(14) . . ?
N6 Ba1 C4 102.82(13) . . ?
C6 Ba1 C4 47.07(15) . . ?
N5 Ba1 C4 127.78(13) . . ?
C1 Ba1 C4 52.08(15) . . ?
C5 Ba1 C4 25.08(14) . . ?
C2 Ba1 C4 43.53(15) . . ?
N2 Ba1 C3 145.22(14) . . ?
N4 Ba1 C3 113.37(14) . . ?
N6 Ba1 C3 122.29(13) . . ?
C6 Ba1 C3 55.74(15) . . ?
N5 Ba1 C3 149.61(13) . . ?
C1 Ba1 C3 45.24(15) . . ?
C5 Ba1 C3 44.93(15) . . ?
C2 Ba1 C3 25.18(14) . . ?
C4 Ba1 C3 24.87(14) . . ?

_refine_diff_density_max         1.419
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.098


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C121
_database_code_depnum_ccdc_archive 'CCDC 1863149'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2018-08-21 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[TpBa(CH3Ph2)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H83 B Ba N6'
_chemical_formula_weight         1060.49

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3228(19)
_cell_length_b                   15.352(3)
_cell_length_c                   17.272(3)
_cell_angle_alpha                90.219(2)
_cell_angle_beta                 101.569(2)
_cell_angle_gamma                104.232(3)
_cell_volume                     3098.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3914
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.13

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15398
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             10595
_reflns_number_gt                7535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10595
_refine_ls_number_parameters     607
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.956
_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_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
C1 C 0.2658(5) 0.3474(4) 0.4779(3) 0.0370(14) Uani 1 1 d . . . . .
H1 H 0.323303 0.333954 0.518103 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2933(6) 0.4229(4) 0.4350(4) 0.0437(15) Uani 1 1 d . . . . .
H2 H 0.370085 0.458402 0.444959 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2097(7) 0.4487(4) 0.3766(4) 0.0529(18) Uani 1 1 d . . . . .
H3 H 0.230371 0.498002 0.344944 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0970(7) 0.3993(5) 0.3675(4) 0.0535(19) Uani 1 1 d . . . . .
H4 H 0.038335 0.418746 0.332855 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0686(6) 0.3226(4) 0.4078(3) 0.0413(15) Uani 1 1 d . . . . .
H5 H -0.009464 0.290142 0.399142 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1521(5) 0.2888(4) 0.4628(3) 0.0396(15) Uani 1 1 d . . . . .
C7 C 0.1246(5) 0.2022(4) 0.4900(3) 0.0398(14) Uani 1 1 d . . . . .
C8 C 0.0055(6) 0.1440(5) 0.4619(5) 0.064(2) Uani 1 1 d . . . . .
H8A H -0.000976 0.085610 0.485746 0.096 Uiso 1 1 calc R U . . .
H8B H -0.049566 0.173438 0.477445 0.096 Uiso 1 1 calc R U . . .
H8C H -0.010646 0.134940 0.404109 0.096 Uiso 1 1 calc R U . . .
C9 C 0.1972(5) 0.1695(4) 0.5560(3) 0.0368(14) Uani 1 1 d . . . . .
C10 C 0.2047(6) 0.0801(4) 0.5572(4) 0.0480(16) Uani 1 1 d . . . . .
H10 H 0.169929 0.041610 0.511085 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2607(6) 0.0453(5) 0.6229(4) 0.0515(17) Uani 1 1 d . . . . .
H11 H 0.260925 -0.016469 0.621372 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3154(6) 0.0984(5) 0.6896(4) 0.0485(16) Uani 1 1 d . . . . .
H12 H 0.353664 0.074381 0.734572 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3137(6) 0.1886(4) 0.6900(4) 0.0457(16) Uani 1 1 d . . . . .
H13 H 0.353098 0.226996 0.735405 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2558(5) 0.2234(4) 0.6253(3) 0.0419(15) Uani 1 1 d . . . . .
H14 H 0.255459 0.285197 0.627680 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0310(7) -0.1203(6) 0.2697(5) 0.072(2) Uani 1 1 d . . . . .
H20A H -0.074285 -0.132218 0.214944 0.107 Uiso 1 1 calc R U . . .
H20B H -0.009200 -0.174741 0.289082 0.107 Uiso 1 1 calc R U . . .
H20C H -0.078678 -0.102672 0.302988 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1472(8) -0.0215(7) 0.3533(5) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.168932 -0.075631 0.373727 0.121 Uiso 1 1 calc R U . . .
H21B H 0.216318 0.026509 0.353289 0.121 Uiso 1 1 calc R U . . .
H21C H 0.101446 -0.001929 0.386967 0.121 Uiso 1 1 calc R U . . .
C22 C 0.0803(6) -0.0415(4) 0.2730(4) 0.0466(16) Uani 1 1 d . . . . .
H22 H 0.128443 -0.061182 0.239609 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0429(5) 0.0394(4) 0.2367(3) 0.0343(13) Uani 1 1 d . . . . .
C24 C -0.0563(5) 0.0657(4) 0.2355(3) 0.0423(15) Uani 1 1 d . . . . .
H24 H -0.117034 0.037687 0.260420 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0508(5) 0.1418(4) 0.1904(3) 0.0337(13) Uani 1 1 d . . . . .
C26 C -0.1400(5) 0.1938(4) 0.1639(3) 0.0358(13) Uani 1 1 d D . . . .
C27 C -0.1768(10) 0.2350(8) 0.2326(6) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H27A H -0.109673 0.278684 0.264585 0.062 Uiso 0.579(9) 1 calc R U P A 2
H27B H -0.204235 0.186814 0.267187 0.062 Uiso 0.579(9) 1 calc R U P A 2
C28 C -0.2496(9) 0.1272(7) 0.1171(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H28A H -0.230630 0.097833 0.072225 0.062 Uiso 0.579(9) 1 calc R U P A 2
H28B H -0.277901 0.079739 0.152052 0.062 Uiso 0.579(9) 1 calc R U P A 2
C29 C -0.1003(9) 0.2692(7) 0.1099(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H29A H -0.078087 0.243062 0.064838 0.062 Uiso 0.579(9) 1 calc R U P A 2
H29B H -0.031797 0.313159 0.140012 0.062 Uiso 0.579(9) 1 calc R U P A 2
C30 C -0.1937(10) 0.3188(8) 0.0777(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H30 H -0.165917 0.367203 0.042600 0.062 Uiso 0.579(9) 1 calc R U P A 2
C31 C -0.2261(12) 0.3580(8) 0.1498(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H31A H -0.284851 0.391287 0.131074 0.062 Uiso 0.579(9) 1 calc R U P A 2
H31B H -0.157751 0.401004 0.181186 0.062 Uiso 0.579(9) 1 calc R U P A 2
C32 C -0.2727(10) 0.2833(8) 0.2029(8) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H32 H -0.293801 0.310144 0.248865 0.062 Uiso 0.579(9) 1 calc R U P A 2
C33 C -0.3772(11) 0.2165(8) 0.1543(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H33A H -0.407749 0.168615 0.188245 0.062 Uiso 0.579(9) 1 calc R U P A 2
H33B H -0.437709 0.247731 0.134299 0.062 Uiso 0.579(9) 1 calc R U P A 2
C34 C -0.3448(10) 0.1747(8) 0.0851(7) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H34 H -0.413255 0.130334 0.053821 0.062 Uiso 0.579(9) 1 calc R U P A 2
C35 C -0.3007(10) 0.2492(8) 0.0332(8) 0.0515(17) Uani 0.579(9) 1 d D . P A 2
H35A H -0.361730 0.280062 0.013428 0.062 Uiso 0.579(9) 1 calc R U P A 2
H35B H -0.282120 0.222383 -0.013124 0.062 Uiso 0.579(9) 1 calc R U P A 2
C27' C -0.2403(12) 0.1628(12) 0.2051(10) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H27C H -0.212124 0.169725 0.263192 0.075 Uiso 0.421(9) 1 calc R U P A 1
H27D H -0.277464 0.098432 0.190537 0.075 Uiso 0.421(9) 1 calc R U P A 1
C28' C -0.1819(16) 0.1793(13) 0.0749(8) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H28C H -0.219308 0.114876 0.060810 0.075 Uiso 0.421(9) 1 calc R U P A 1
H28D H -0.116153 0.196971 0.048435 0.075 Uiso 0.421(9) 1 calc R U P A 1
C29' C -0.0772(13) 0.2926(8) 0.1848(11) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H29C H -0.013327 0.310119 0.156541 0.075 Uiso 0.421(9) 1 calc R U P A 1
H29D H -0.045149 0.301941 0.242400 0.075 Uiso 0.421(9) 1 calc R U P A 1
C30' C -0.2133(18) 0.3359(12) 0.0716(10) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H30A H -0.151665 0.359192 0.042441 0.075 Uiso 0.421(9) 1 calc R U P A 1
H30B H -0.271798 0.370440 0.057175 0.075 Uiso 0.421(9) 1 calc R U P A 1
C31' C -0.1639(15) 0.3504(12) 0.1598(9) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H31' H -0.126746 0.415524 0.174517 0.075 Uiso 0.421(9) 1 calc R U P A 1
C32' C -0.2642(15) 0.3173(11) 0.2005(12) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H32A H -0.235295 0.325732 0.258504 0.075 Uiso 0.421(9) 1 calc R U P A 1
H32B H -0.318761 0.355229 0.185885 0.075 Uiso 0.421(9) 1 calc R U P A 1
C33' C -0.3281(16) 0.2195(11) 0.1802(10) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H33' H -0.394648 0.201289 0.206722 0.075 Uiso 0.421(9) 1 calc R U P A 1
C34' C -0.3651(16) 0.2073(14) 0.0902(9) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H34A H -0.403116 0.142987 0.075558 0.075 Uiso 0.421(9) 1 calc R U P A 1
H34B H -0.422267 0.242262 0.072281 0.075 Uiso 0.421(9) 1 calc R U P A 1
C35' C -0.2677(13) 0.2364(10) 0.0467(11) 0.063(3) Uani 0.421(9) 1 d D . P A 1
H35' H -0.296626 0.227842 -0.011904 0.075 Uiso 0.421(9) 1 calc R U P A 1
C40 C 0.3545(7) -0.1487(5) 0.2147(5) 0.064(2) Uani 1 1 d . . . . .
H40A H 0.340128 -0.197107 0.173993 0.096 Uiso 1 1 calc R U . . .
H40B H 0.430567 -0.141911 0.248304 0.096 Uiso 1 1 calc R U . . .
H40C H 0.296417 -0.163477 0.247213 0.096 Uiso 1 1 calc R U . . .
C41 C 0.4332(7) -0.0363(5) 0.1196(4) 0.062(2) Uani 1 1 d . . . . .
H41A H 0.418904 -0.086020 0.080120 0.093 Uiso 1 1 calc R U . . .
H41B H 0.422836 0.018118 0.092782 0.093 Uiso 1 1 calc R U . . .
H41C H 0.511727 -0.025291 0.150397 0.093 Uiso 1 1 calc R U . . .
C42 C 0.3487(6) -0.0609(4) 0.1753(4) 0.0424(15) Uani 1 1 d . . . . .
H42 H 0.269553 -0.068883 0.142940 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3704(5) 0.0155(4) 0.2363(3) 0.0350(13) Uani 1 1 d . . . . .
C44 C 0.4545(5) 0.0373(4) 0.3036(3) 0.0388(14) Uani 1 1 d . . . . .
H44 H 0.510443 0.005415 0.323228 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4411(5) 0.1165(4) 0.3376(3) 0.0340(13) Uani 1 1 d . . . . .
C46 C 0.5167(5) 0.1719(4) 0.4082(3) 0.0347(13) Uani 1 1 d . . . . .
C47 C 0.5306(7) 0.1123(5) 0.4806(4) 0.0580(19) Uani 1 1 d . . . . .
H47A H 0.560150 0.061076 0.466942 0.070 Uiso 1 1 calc R U . . .
H47B H 0.455353 0.087842 0.494658 0.070 Uiso 1 1 calc R U . . .
C48 C 0.6354(6) 0.2095(5) 0.3908(4) 0.0579(19) Uani 1 1 d . . . . .
H48A H 0.629064 0.245641 0.343441 0.069 Uiso 1 1 calc R U . . .
H48B H 0.667643 0.159150 0.378983 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4698(7) 0.2487(5) 0.4326(4) 0.0567(19) Uani 1 1 d . . . . .
H49A H 0.394385 0.223576 0.446312 0.068 Uiso 1 1 calc R U . . .
H49B H 0.458527 0.287500 0.387556 0.068 Uiso 1 1 calc R U . . .
C50 C 0.5537(6) 0.3073(5) 0.5059(5) 0.060(2) Uani 1 1 d . . . . .
H50 H 0.523128 0.357855 0.521394 0.072 Uiso 1 1 calc R U . . .
C51 C 0.6637(7) 0.3417(5) 0.4795(5) 0.068(2) Uani 1 1 d . . . . .
H51A H 0.649313 0.375199 0.431194 0.081 Uiso 1 1 calc R U . . .
H51B H 0.717425 0.384535 0.521185 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7180(6) 0.2699(6) 0.4625(5) 0.064(2) Uani 1 1 d . . . . .
H52 H 0.794478 0.296369 0.449560 0.077 Uiso 1 1 calc R U . . .
C53 C 0.7278(7) 0.2068(6) 0.5262(5) 0.070(2) Uani 1 1 d . . . . .
H53A H 0.787486 0.237808 0.571807 0.084 Uiso 1 1 calc R U . . .
H53B H 0.752739 0.155555 0.507110 0.084 Uiso 1 1 calc R U . . .
C54 C 0.6171(7) 0.1710(6) 0.5538(4) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.628846 0.133553 0.600486 0.078 Uiso 1 1 calc R U . . .
C55 C 0.5629(7) 0.2429(6) 0.5711(4) 0.065(2) Uani 1 1 d . . . . .
H55A H 0.608214 0.277207 0.620639 0.078 Uiso 1 1 calc R U . . .
H55B H 0.485290 0.214914 0.580013 0.078 Uiso 1 1 calc R U . . .
C60 C 0.2922(7) 0.1462(5) -0.0845(4) 0.064(2) Uani 1 1 d . . . . .
H60A H 0.265554 0.096257 -0.124774 0.096 Uiso 1 1 calc R U . . .
H60B H 0.273854 0.200431 -0.107481 0.096 Uiso 1 1 calc R U . . .
H60C H 0.375220 0.157452 -0.065865 0.096 Uiso 1 1 calc R U . . .
C61 C 0.1036(6) 0.0999(5) -0.0430(4) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.079675 0.051193 -0.084361 0.089 Uiso 1 1 calc R U . . .
H61B H 0.066435 0.080953 0.001460 0.089 Uiso 1 1 calc R U . . .
H61C H 0.081257 0.153447 -0.064451 0.089 Uiso 1 1 calc R U . . .
C62 C 0.2326(6) 0.1219(4) -0.0145(3) 0.0451(16) Uani 1 1 d . . . . .
H62 H 0.253390 0.067171 0.008703 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2702(5) 0.1956(4) 0.0482(3) 0.0337(13) Uani 1 1 d . . . . .
C64 C 0.3174(6) 0.2860(4) 0.0433(3) 0.0421(15) Uani 1 1 d . . . . .
H64 H 0.336813 0.315383 -0.002186 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3311(5) 0.3260(4) 0.1193(3) 0.0360(14) Uani 1 1 d . . . . .
C66 C 0.3823(6) 0.4225(4) 0.1476(3) 0.0435(16) Uani 1 1 d D . . . .
C67 C 0.3044(12) 0.4831(7) 0.1074(9) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H67A H 0.294076 0.475634 0.049178 0.082 Uiso 0.555(11) 1 calc R U P B 2
H67B H 0.228073 0.462896 0.120867 0.082 Uiso 0.555(11) 1 calc R U P B 2
C68 C 0.4973(11) 0.4566(8) 0.1275(10) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H68A H 0.489662 0.446140 0.069820 0.082 Uiso 0.555(11) 1 calc R U P B 2
H68B H 0.549274 0.421234 0.154859 0.082 Uiso 0.555(11) 1 calc R U P B 2
C69 C 0.3823(14) 0.4387(7) 0.2352(7) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H69A H 0.421432 0.397362 0.266774 0.082 Uiso 0.555(11) 1 calc R U P B 2
H69B H 0.302200 0.424275 0.242391 0.082 Uiso 0.555(11) 1 calc R U P B 2
C70 C 0.4427(11) 0.5376(7) 0.2674(9) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H70 H 0.452076 0.546199 0.326003 0.082 Uiso 0.555(11) 1 calc R U P B 2
C71 C 0.5557(13) 0.5578(10) 0.2406(8) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H71A H 0.597197 0.512905 0.262779 0.082 Uiso 0.555(11) 1 calc R U P B 2
H71B H 0.601472 0.617439 0.264804 0.082 Uiso 0.555(11) 1 calc R U P B 2
C72 C 0.5533(15) 0.5585(7) 0.1503(9) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H72 H 0.630954 0.579883 0.137642 0.082 Uiso 0.555(11) 1 calc R U P B 2
C73 C 0.4695(12) 0.6111(10) 0.1117(10) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H73A H 0.503292 0.675845 0.126723 0.082 Uiso 0.555(11) 1 calc R U P B 2
H73B H 0.458770 0.603188 0.053550 0.082 Uiso 0.555(11) 1 calc R U P B 2
C74 C 0.3550(13) 0.5842(8) 0.1335(8) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H74 H 0.303819 0.621170 0.106379 0.082 Uiso 0.555(11) 1 calc R U P B 2
C75 C 0.3678(15) 0.5933(10) 0.2209(7) 0.068(2) Uani 0.555(11) 1 d D . P B 2
H75A H 0.290862 0.575267 0.233696 0.082 Uiso 0.555(11) 1 calc R U P B 2
H75B H 0.400950 0.657496 0.238521 0.082 Uiso 0.555(11) 1 calc R U P B 2
C67' C 0.445(2) 0.4752(10) 0.0872(11) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H67C H 0.389668 0.474592 0.036827 0.100 Uiso 0.445(11) 1 calc R U P B 1
H67D H 0.503956 0.445919 0.076628 0.100 Uiso 0.445(11) 1 calc R U P B 1
C68' C 0.4829(16) 0.4274(10) 0.2185(10) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H68C H 0.538605 0.399846 0.200123 0.100 Uiso 0.445(11) 1 calc R U P B 1
H68D H 0.452605 0.388777 0.259023 0.100 Uiso 0.445(11) 1 calc R U P B 1
C69' C 0.3010(15) 0.4657(9) 0.1768(13) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H69C H 0.273245 0.432319 0.220856 0.100 Uiso 0.445(11) 1 calc R U P B 1
H69D H 0.234105 0.464477 0.133647 0.100 Uiso 0.445(11) 1 calc R U P B 1
C70' C 0.4677(17) 0.5707(13) 0.2688(13) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H70A H 0.509308 0.635054 0.276710 0.100 Uiso 0.445(11) 1 calc R U P B 1
H70B H 0.441413 0.553193 0.318323 0.100 Uiso 0.445(11) 1 calc R U P B 1
C71' C 0.5504(18) 0.5205(10) 0.2605(12) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H71' H 0.611155 0.519962 0.308404 0.100 Uiso 0.445(11) 1 calc R U P B 1
C72' C 0.589(2) 0.5647(13) 0.1912(12) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H72A H 0.639819 0.530959 0.173918 0.100 Uiso 0.445(11) 1 calc R U P B 1
H72B H 0.636899 0.625738 0.209807 0.100 Uiso 0.445(11) 1 calc R U P B 1
C73' C 0.5025(18) 0.5745(11) 0.1191(13) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H73' H 0.539352 0.610954 0.079152 0.100 Uiso 0.445(11) 1 calc R U P B 1
C74' C 0.411(2) 0.6127(13) 0.1421(12) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H74A H 0.444496 0.676791 0.160054 0.100 Uiso 0.445(11) 1 calc R U P B 1
H74B H 0.349215 0.609779 0.095153 0.100 Uiso 0.445(11) 1 calc R U P B 1
C75' C 0.363(2) 0.5638(10) 0.2054(10) 0.083(3) Uani 0.445(11) 1 d D . P B 1
H75' H 0.309986 0.594811 0.223978 0.100 Uiso 0.445(11) 1 calc R U P B 1
B1 B 0.2158(6) 0.0946(4) 0.1627(4) 0.0306(14) Uani 1 1 d . . . . .
N1 N 0.1082(4) 0.1003(3) 0.1959(3) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.0491(4) 0.1627(3) 0.1666(3) 0.0368(12) Uani 1 1 d . . . . .
N3 N 0.3100(4) 0.0781(3) 0.2303(3) 0.0325(11) Uani 1 1 d . . . . .
N4 N 0.3526(4) 0.1409(3) 0.2940(3) 0.0327(11) Uani 1 1 d . . . . .
N5 N 0.2580(4) 0.1830(3) 0.1236(2) 0.0295(10) Uani 1 1 d . . . . .
N6 N 0.2942(4) 0.2627(3) 0.1690(3) 0.0310(11) Uani 1 1 d . . . . .
Ba1 Ba 0.20971(3) 0.25200(2) 0.30747(2) 0.03551(15) Uani 1 1 d . . . . .
H1B1 H 0.195(5) 0.036(4) 0.125(3) 0.038(16) 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
C1 C2 1.386(9) . ?
C1 C6 1.440(9) . ?
C1 Ba1 3.153(6) . ?
C2 C3 1.422(10) . ?
C2 Ba1 3.243(6) . ?
C3 C4 1.386(11) . ?
C3 Ba1 3.243(6) . ?
C4 C5 1.377(10) . ?
C4 Ba1 3.198(6) . ?
C5 C6 1.450(9) . ?
C5 Ba1 3.053(6) . ?
C6 C7 1.396(9) . ?
C6 Ba1 2.996(5) . ?
C7 C9 1.472(8) . ?
C7 C8 1.501(9) . ?
C9 C10 1.398(9) . ?
C9 C14 1.411(8) . ?
C10 C11 1.385(9) . ?
C11 C12 1.362(9) . ?
C12 C13 1.390(9) . ?
C13 C14 1.384(9) . ?
C20 C22 1.581(10) . ?
C21 C22 1.452(11) . ?
C22 C23 1.524(8) . ?
C23 N1 1.372(7) . ?
C23 C24 1.376(8) . ?
C24 C25 1.401(8) . ?
C25 N2 1.340(8) . ?
C25 C26 1.512(8) . ?
C26 C28' 1.517(12) . ?
C26 C27' 1.524(13) . ?
C26 C29' 1.529(13) . ?
C26 C29 1.537(10) . ?
C26 C27 1.538(10) . ?
C26 C28 1.549(10) . ?
C27 C32 1.549(9) . ?
C28 C34 1.542(9) . ?
C29 C30 1.546(9) . ?
C30 C35 1.538(12) . ?
C30 C31 1.544(12) . ?
C31 C32 1.544(12) . ?
C32 C33 1.524(12) . ?
C33 C34 1.520(12) . ?
C34 C35 1.518(12) . ?
C27' C33' 1.546(9) . ?
C28' C35' 1.542(9) . ?
C29' C31' 1.549(9) . ?
C30' C31' 1.517(15) . ?
C30' C35' 1.531(15) . ?
C31' C32' 1.524(15) . ?
C32' C33' 1.517(15) . ?
C33' C34' 1.527(15) . ?
C34' C35' 1.519(15) . ?
C40 C42 1.522(9) . ?
C41 C42 1.538(10) . ?
C42 C43 1.511(8) . ?
C43 N3 1.344(7) . ?
C43 C44 1.371(8) . ?
C44 C45 1.408(8) . ?
C45 N4 1.330(7) . ?
C45 C46 1.491(8) . ?
C46 C48 1.525(9) . ?
C46 C49 1.527(9) . ?
C46 C47 1.560(9) . ?
C47 C54 1.588(10) . ?
C48 C52 1.566(10) . ?
C49 C50 1.577(10) . ?
C50 C51 1.490(11) . ?
C50 C55 1.507(11) . ?
C51 C52 1.480(11) . ?
C52 C53 1.475(12) . ?
C53 C54 1.511(11) . ?
C54 C55 1.482(11) . ?
C60 C62 1.538(9) . ?
C61 C62 1.518(10) . ?
C62 C63 1.483(8) . ?
C63 N5 1.350(7) . ?
C63 C64 1.376(8) . ?
C64 C65 1.408(8) . ?
C65 N6 1.354(7) . ?
C65 C66 1.498(8) . ?
C66 C69' 1.492(14) . ?
C66 C68 1.495(12) . ?
C66 C69 1.534(11) . ?
C66 C67' 1.535(13) . ?
C66 C68' 1.545(14) . ?
C66 C67 1.565(11) . ?
C67 C74 1.551(9) . ?
C68 C72 1.560(9) . ?
C69 C70 1.561(9) . ?
C70 C71 1.515(14) . ?
C70 C75 1.525(13) . ?
C71 C72 1.555(14) . ?
C72 C73 1.516(13) . ?
C73 C74 1.493(14) . ?
C74 C75 1.488(13) . ?
C67' C73' 1.560(10) . ?
C68' C71' 1.558(10) . ?
C69' C75' 1.542(10) . ?
C70' C71' 1.447(16) . ?
C70' C75' 1.493(17) . ?
C71' C72' 1.482(16) . ?
C72' C73' 1.503(16) . ?
C73' C74' 1.504(17) . ?
C74' C75' 1.469(16) . ?
B1 N5 1.539(8) . ?
B1 N3 1.542(8) . ?
B1 N1 1.567(8) . ?
N1 N2 1.380(6) . ?
N1 Ba1 2.875(5) . ?
N2 Ba1 2.902(5) . ?
N3 N4 1.388(6) . ?
N4 Ba1 2.776(4) . ?
N5 N6 1.377(6) . ?
N6 Ba1 2.783(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
C2 C1 C6 121.5(6) . . ?
C2 C1 Ba1 81.2(3) . . ?
C6 C1 Ba1 70.5(3) . . ?
C1 C2 C3 121.8(6) . . ?
C1 C2 Ba1 73.9(3) . . ?
C3 C2 Ba1 77.3(4) . . ?
C4 C3 C2 117.7(6) . . ?
C4 C3 Ba1 75.8(4) . . ?
C2 C3 Ba1 77.3(4) . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 Ba1 71.5(4) . . ?
C3 C4 Ba1 79.4(4) . . ?
C4 C5 C6 123.3(7) . . ?
C4 C5 Ba1 83.2(4) . . ?
C6 C5 Ba1 73.9(3) . . ?
C7 C6 C1 124.2(6) . . ?
C7 C6 C5 121.4(6) . . ?
C1 C6 C5 114.0(6) . . ?
C7 C6 Ba1 101.4(4) . . ?
C1 C6 Ba1 82.6(3) . . ?
C5 C6 Ba1 78.3(3) . . ?
C6 C7 C9 124.0(6) . . ?
C6 C7 C8 118.7(6) . . ?
C9 C7 C8 116.2(6) . . ?
C10 C9 C14 115.1(6) . . ?
C10 C9 C7 121.9(5) . . ?
C14 C9 C7 122.7(6) . . ?
C11 C10 C9 122.7(6) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 118.1(6) . . ?
C14 C13 C12 121.2(6) . . ?
C13 C14 C9 121.7(6) . . ?
C21 C22 C23 112.8(6) . . ?
C21 C22 C20 111.4(6) . . ?
C23 C22 C20 107.7(5) . . ?
N1 C23 C24 107.2(5) . . ?
N1 C23 C22 122.9(5) . . ?
C24 C23 C22 129.9(5) . . ?
C23 C24 C25 106.9(5) . . ?
N2 C25 C24 109.3(5) . . ?
N2 C25 C26 120.9(5) . . ?
C24 C25 C26 129.7(5) . . ?
C25 C26 C28' 109.2(6) . . ?
C25 C26 C27' 110.5(6) . . ?
C28' C26 C27' 109.9(11) . . ?
C25 C26 C29' 105.1(6) . . ?
C28' C26 C29' 109.4(11) . . ?
C27' C26 C29' 112.6(11) . . ?
C25 C26 C29 112.1(6) . . ?
C25 C26 C27 113.8(5) . . ?
C29 C26 C27 108.4(7) . . ?
C25 C26 C28 108.1(5) . . ?
C29 C26 C28 108.5(7) . . ?
C27 C26 C28 105.7(7) . . ?
C26 C27 C32 112.1(9) . . ?
C34 C28 C26 112.0(8) . . ?
C26 C29 C30 112.7(9) . . ?
C35 C30 C31 107.4(11) . . ?
C35 C30 C29 108.4(9) . . ?
C31 C30 C29 107.3(10) . . ?
C30 C31 C32 111.5(10) . . ?
C33 C32 C31 109.3(10) . . ?
C33 C32 C27 109.7(10) . . ?
C31 C32 C27 107.4(10) . . ?
C34 C33 C32 110.1(10) . . ?
C35 C34 C33 108.6(10) . . ?
C35 C34 C28 109.4(9) . . ?
C33 C34 C28 109.1(10) . . ?
C34 C35 C30 112.4(10) . . ?
C26 C27' C33' 109.9(12) . . ?
C26 C28' C35' 109.6(12) . . ?
C26 C29' C31' 108.2(12) . . ?
C31' C30' C35' 112.1(16) . . ?
C30' C31' C32' 106.1(16) . . ?
C30' C31' C29' 110.2(13) . . ?
C32' C31' C29' 108.4(14) . . ?
C33' C32' C31' 114.6(16) . . ?
C32' C33' C34' 107.5(15) . . ?
C32' C33' C27' 106.9(15) . . ?
C34' C33' C27' 106.6(13) . . ?
C35' C34' C33' 114.1(15) . . ?
C34' C35' C30' 106.0(16) . . ?
C34' C35' C28' 107.2(15) . . ?
C30' C35' C28' 110.6(14) . . ?
C43 C42 C40 111.1(5) . . ?
C43 C42 C41 109.7(5) . . ?
C40 C42 C41 112.2(6) . . ?
N3 C43 C44 107.8(5) . . ?
N3 C43 C42 123.8(5) . . ?
C44 C43 C42 128.3(5) . . ?
C43 C44 C45 105.9(5) . . ?
N4 C45 C44 110.0(5) . . ?
N4 C45 C46 122.4(5) . . ?
C44 C45 C46 127.4(5) . . ?
C45 C46 C48 109.1(5) . . ?
C45 C46 C49 112.9(5) . . ?
C48 C46 C49 109.9(6) . . ?
C45 C46 C47 110.2(5) . . ?
C48 C46 C47 107.3(5) . . ?
C49 C46 C47 107.2(5) . . ?
C46 C47 C54 109.6(6) . . ?
C46 C48 C52 111.4(5) . . ?
C46 C49 C50 111.3(6) . . ?
C51 C50 C55 112.7(7) . . ?
C51 C50 C49 105.2(6) . . ?
C55 C50 C49 105.1(6) . . ?
C52 C51 C50 113.4(7) . . ?
C53 C52 C51 113.8(7) . . ?
C53 C52 C48 103.8(7) . . ?
C51 C52 C48 107.0(6) . . ?
C52 C53 C54 113.2(7) . . ?
C55 C54 C53 112.9(7) . . ?
C55 C54 C47 105.3(6) . . ?
C53 C54 C47 105.8(6) . . ?
C54 C55 C50 113.2(6) . . ?
C63 C62 C61 110.2(6) . . ?
C63 C62 C60 111.5(5) . . ?
C61 C62 C60 110.2(5) . . ?
N5 C63 C64 107.2(5) . . ?
N5 C63 C62 123.0(5) . . ?
C64 C63 C62 129.7(5) . . ?
C63 C64 C65 106.1(5) . . ?
N6 C65 C64 110.1(5) . . ?
N6 C65 C66 121.4(5) . . ?
C64 C65 C66 128.4(5) . . ?
C69' C66 C65 113.4(7) . . ?
C68 C66 C65 111.2(6) . . ?
C68 C66 C69 113.5(9) . . ?
C65 C66 C69 112.2(6) . . ?
C69' C66 C67' 115.2(12) . . ?
C65 C66 C67' 111.2(7) . . ?
C69' C66 C68' 106.1(12) . . ?
C65 C66 C68' 108.8(7) . . ?
C67' C66 C68' 101.1(13) . . ?
C68 C66 C67 107.4(9) . . ?
C65 C66 C67 110.5(6) . . ?
C69 C66 C67 101.4(9) . . ?
C74 C67 C66 112.5(10) . . ?
C66 C68 C72 114.4(11) . . ?
C66 C69 C70 113.0(10) . . ?
C71 C70 C75 108.4(13) . . ?
C71 C70 C69 104.4(12) . . ?
C75 C70 C69 104.1(11) . . ?
C70 C71 C72 118.3(13) . . ?
C73 C72 C71 108.9(13) . . ?
C73 C72 C68 107.8(13) . . ?
C71 C72 C68 99.0(11) . . ?
C74 C73 C72 114.4(12) . . ?
C75 C74 C73 110.3(14) . . ?
C75 C74 C67 107.7(11) . . ?
C73 C74 C67 106.8(12) . . ?
C74 C75 C70 114.4(12) . . ?
C66 C67' C73' 110.6(13) . . ?
C66 C68' C71' 119.5(14) . . ?
C66 C69' C75' 108.8(14) . . ?
C71' C70' C75' 120.8(19) . . ?
C70' C71' C72' 98.3(18) . . ?
C70' C71' C68' 107.5(17) . . ?
C72' C71' C68' 98.1(14) . . ?
C71' C72' C73' 119.9(19) . . ?
C72' C73' C74' 110.6(18) . . ?
C72' C73' C67' 103.2(18) . . ?
C74' C73' C67' 107.3(16) . . ?
C75' C74' C73' 112.0(18) . . ?
C74' C75' C70' 102.1(18) . . ?
C74' C75' C69' 110.6(16) . . ?
C70' C75' C69' 112.8(17) . . ?
N5 B1 N3 111.1(5) . . ?
N5 B1 N1 108.6(5) . . ?
N3 B1 N1 109.9(4) . . ?
C23 N1 N2 109.3(5) . . ?
C23 N1 B1 130.1(5) . . ?
N2 N1 B1 118.6(4) . . ?
C23 N1 Ba1 103.8(3) . . ?
N2 N1 Ba1 77.3(3) . . ?
B1 N1 Ba1 99.5(3) . . ?
C25 N2 N1 107.3(5) . . ?
C25 N2 Ba1 102.9(3) . . ?
N1 N2 Ba1 75.1(3) . . ?
C43 N3 N4 110.2(4) . . ?
C43 N3 B1 130.8(5) . . ?
N4 N3 B1 118.6(4) . . ?
C45 N4 N3 106.0(4) . . ?
C45 N4 Ba1 139.2(3) . . ?
N3 N4 Ba1 113.4(3) . . ?
C63 N5 N6 111.6(4) . . ?
C63 N5 B1 129.1(4) . . ?
N6 N5 B1 119.2(4) . . ?
C65 N6 N5 104.9(4) . . ?
C65 N6 Ba1 138.6(4) . . ?
N5 N6 Ba1 112.7(3) . . ?
N4 Ba1 N6 64.30(13) . . ?
N4 Ba1 N1 65.50(13) . . ?
N6 Ba1 N1 65.24(13) . . ?
N4 Ba1 N2 90.49(13) . . ?
N6 Ba1 N2 64.26(14) . . ?
N1 Ba1 N2 27.63(12) . . ?
N4 Ba1 C6 121.49(15) . . ?
N6 Ba1 C6 165.61(16) . . ?
N1 Ba1 C6 128.86(16) . . ?
N2 Ba1 C6 126.09(16) . . ?
N4 Ba1 C5 148.07(15) . . ?
N6 Ba1 C5 147.54(15) . . ?
N1 Ba1 C5 121.33(16) . . ?
N2 Ba1 C5 106.11(15) . . ?
C6 Ba1 C5 27.73(16) . . ?
N4 Ba1 C1 112.12(14) . . ?
N6 Ba1 C1 140.31(15) . . ?
N1 Ba1 C1 152.74(15) . . ?
N2 Ba1 C1 151.68(15) . . ?
C6 Ba1 C1 26.93(16) . . ?
C5 Ba1 C1 45.95(16) . . ?
N4 Ba1 C4 163.96(16) . . ?
N6 Ba1 C4 123.70(16) . . ?
N1 Ba1 C4 129.74(18) . . ?
N2 Ba1 C4 105.49(17) . . ?
C6 Ba1 C4 47.24(17) . . ?
C5 Ba1 C4 25.32(18) . . ?
C1 Ba1 C4 52.31(17) . . ?
N4 Ba1 C3 142.57(18) . . ?
N6 Ba1 C3 111.82(15) . . ?
N1 Ba1 C3 149.97(17) . . ?
N2 Ba1 C3 122.57(16) . . ?
C6 Ba1 C3 54.98(17) . . ?
C5 Ba1 C3 44.80(19) . . ?
C1 Ba1 C3 45.09(16) . . ?
C4 Ba1 C3 24.85(19) . . ?
N4 Ba1 C2 120.66(15) . . ?
N6 Ba1 C2 119.33(15) . . ?
N1 Ba1 C2 173.16(15) . . ?
N2 Ba1 C2 147.74(15) . . ?
C6 Ba1 C2 46.35(17) . . ?
C5 Ba1 C2 51.96(17) . . ?
C1 Ba1 C2 24.98(16) . . ?
C4 Ba1 C2 43.83(19) . . ?
C3 Ba1 C2 25.34(17) . . ?

_refine_diff_density_max         2.044
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.124



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.878 697 115 ' '
2 0.467 0.528 0.583 7 0 ' '
3 0.533 0.472 0.417 7 0 ' '
_platon_squeeze_details          
;
One disorder hexane molecule per formual unit of [TpBa(CH3Ph2)]
was not modelled and the disordered density was taken into account
using the SQUEEZE/PLATON procedure.(Sluis, P. van der; Spek, A. L. Acta Crystallogr.
1990, A46, 194?01) as implemented in PLATON (Spek, A.L. Acta
Crystallogr. 1990, A46, C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7?3.
PLATON - a multipurpose crystallographic tool.  Utrecht University,
Utrecht, The Netherlands). 
;

_vrf_PLAT973_C121                
;
PROBLEM: Check Calcd Positive Resid. Density on       Ba1       1.59 eA-3 
RESPONSE: The left Q peaks close to the Barium atom are ghost peaks, meaningless.
;
_vrf_PLAT990_C121                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...
RESPONSE: SQUEEZE was used.
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
