# 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_G053
_database_code_depnum_ccdc_archive 'CCDC 1956785'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;

_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Ba(AB)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C57  H82  B1  N7  Ba1'
_chemical_formula_sum            'C57 H82 B Ba N7'
_chemical_formula_weight         1013.44

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6141(6)
_cell_length_b                   20.4509(11)
_cell_length_c                   25.1549(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.7130(10)
_cell_angle_gamma                90
_cell_volume                     5972.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6116
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_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            30065
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10462
_reflns_number_gt                7839
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0689P)²+4.4755P] 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         10462
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.0452(4) 0.5914(2) 0.08246(17) 0.0341(10) Uani 1 1 d . . . . .
H1A H -0.018520 0.611933 0.101678 0.041 Uiso 1 1 calc R U . . .
H1B H 0.018121 0.571381 0.048495 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1185(3) 0.5519(2) 0.11384(15) 0.0271(9) Uani 1 1 d . . . . .
C3 C 0.1023(4) 0.5433(2) 0.17002(16) 0.0356(11) Uani 1 1 d . . . . .
H3 H 0.039400 0.564742 0.185899 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1739(5) 0.5055(2) 0.20135(17) 0.0442(13) Uani 1 1 d . . . . .
H4 H 0.158885 0.501073 0.238095 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2675(4) 0.4736(2) 0.18091(18) 0.0413(12) Uani 1 1 d . . . . .
H5 H 0.314715 0.446072 0.202799 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2909(4) 0.4826(2) 0.12787(17) 0.0325(10) Uani 1 1 d . . . . .
H6 H 0.355474 0.461144 0.113454 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2222(3) 0.5221(2) 0.09512(15) 0.0241(9) Uani 1 1 d . . . . .
C8 C 0.3696(3) 0.5271(3) 0.02716(18) 0.0382(11) Uani 1 1 d . . . . .
H8A H 0.379592 0.535588 -0.010767 0.057 Uiso 1 1 calc R U . . .
H8B H 0.415211 0.558581 0.048272 0.057 Uiso 1 1 calc R U . . .
H8C H 0.395681 0.482613 0.035686 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1794(3) 0.4915(2) 0.00357(15) 0.0276(9) Uani 1 1 d . . . . .
H9A H 0.097736 0.495773 0.011695 0.041 Uiso 1 1 calc R U . . .
H9B H 0.190894 0.504696 -0.033349 0.041 Uiso 1 1 calc R U . . .
H9C H 0.203485 0.445913 0.008414 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7051(7) 0.7676(4) -0.0198(3) 0.105(3) Uani 1 1 d . . . . .
H11A H 0.697990 0.804918 0.004354 0.157 Uiso 1 1 calc R U . . .
H11B H 0.766057 0.738377 -0.006286 0.157 Uiso 1 1 calc R U . . .
H11C H 0.724336 0.783369 -0.055221 0.157 Uiso 1 1 calc R U . . .
C12 C 0.5981(8) 0.6721(3) -0.0603(2) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.616877 0.687865 -0.095848 0.142 Uiso 1 1 calc R U . . .
H12B H 0.659461 0.643003 -0.046980 0.142 Uiso 1 1 calc R U . . .
H12C H 0.525052 0.648168 -0.062330 0.142 Uiso 1 1 calc R U . . .
C13 C 0.5874(6) 0.7294(3) -0.0233(2) 0.0658(18) Uani 1 1 d . . . . .
H13 H 0.525199 0.759200 -0.037083 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5586(4) 0.7058(2) 0.03144(17) 0.0350(11) Uani 1 1 d . . . . .
C15 C 0.6060(4) 0.6566(2) 0.06116(18) 0.0400(12) Uani 1 1 d . . . . .
H15 H 0.662946 0.626413 0.050376 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5546(3) 0.6589(2) 0.11045(15) 0.0232(9) Uani 1 1 d . . . . .
C17 C 0.5809(3) 0.6212(2) 0.16064(15) 0.0252(9) Uani 1 1 d . . . . .
C18 C 0.6359(5) 0.5552(3) 0.1502(2) 0.0643(18) Uani 1 1 d . . . . .
H18A H 0.706304 0.561558 0.129511 0.077 Uiso 1 1 calc R U . . .
H18B H 0.581701 0.527896 0.128680 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6642(6) 0.6624(3) 0.1954(2) 0.081(2) Uani 1 1 d . . . . .
H19A H 0.631297 0.706583 0.200463 0.097 Uiso 1 1 calc R U . . .
H19B H 0.738277 0.667319 0.177322 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4726(4) 0.6096(2) 0.19201(17) 0.0381(11) Uani 1 1 d . . . . .
H20A H 0.416961 0.583425 0.170389 0.046 Uiso 1 1 calc R U . . .
H20B H 0.436113 0.652091 0.200101 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5028(5) 0.5733(3) 0.2443(2) 0.0644(7) Uani 1 1 d . . . . .
H21 H 0.430151 0.565084 0.263541 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5586(5) 0.5085(3) 0.2325(2) 0.0644(7) Uani 1 1 d . . . . .
H22A H 0.576885 0.485244 0.266235 0.077 Uiso 1 1 calc R U . . .
H22B H 0.504780 0.481081 0.210949 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6674(5) 0.5197(3) 0.2027(2) 0.0644(7) Uani 1 1 d . . . . .
H23 H 0.706972 0.477323 0.195588 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7483(5) 0.5665(3) 0.2359(2) 0.0644(7) Uani 1 1 d . . . . .
H24A H 0.776882 0.543582 0.268339 0.077 Uiso 1 1 calc R U . . .
H24B H 0.815665 0.578253 0.214655 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6857(5) 0.6283(3) 0.2516(2) 0.0644(7) Uani 1 1 d . . . . .
H25 H 0.736546 0.656139 0.275066 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5776(5) 0.6149(3) 0.2771(2) 0.0644(7) Uani 1 1 d . . . . .
H26A H 0.537770 0.656713 0.284049 0.077 Uiso 1 1 calc R U . . .
H26B H 0.593669 0.593231 0.311719 0.077 Uiso 1 1 calc R U . . .
C31 C 0.6241(4) 0.8631(3) 0.1516(2) 0.0524(15) Uani 1 1 d . . . . .
H31A H 0.694087 0.889609 0.148956 0.079 Uiso 1 1 calc R U . . .
H31B H 0.620679 0.844508 0.187379 0.079 Uiso 1 1 calc R U . . .
H31C H 0.625480 0.827724 0.125346 0.079 Uiso 1 1 calc R U . . .
C32 C 0.5181(5) 0.9648(3) 0.17827(18) 0.0515(15) Uani 1 1 d . . . . .
H32A H 0.590233 0.989212 0.175367 0.077 Uiso 1 1 calc R U . . .
H32B H 0.452988 0.993341 0.168532 0.077 Uiso 1 1 calc R U . . .
H32C H 0.510428 0.949614 0.214941 0.077 Uiso 1 1 calc R U . . .
C33 C 0.5189(3) 0.9059(2) 0.14074(16) 0.0331(11) Uani 1 1 d . . . . .
H33 H 0.523286 0.922925 0.103580 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4091(3) 0.8674(2) 0.14429(15) 0.0239(9) Uani 1 1 d . . . . .
C35 C 0.3354(3) 0.8624(2) 0.18587(15) 0.0272(9) Uani 1 1 d . . . . .
H35 H 0.339716 0.885639 0.218562 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2530(3) 0.81613(19) 0.17018(15) 0.0223(9) Uani 1 1 d . . . . .
C37 C 0.1521(3) 0.7932(2) 0.20215(16) 0.0261(9) Uani 1 1 d . . . . .
C38 C 0.1950(4) 0.7749(2) 0.25907(16) 0.0371(11) Uani 1 1 d . . . . .
H38A H 0.252069 0.739029 0.257228 0.044 Uiso 1 1 calc R U . . .
H38B H 0.233519 0.813095 0.275938 0.044 Uiso 1 1 calc R U . . .
C39 C 0.0649(4) 0.8490(2) 0.20583(19) 0.0356(11) Uani 1 1 d . . . . .
H39A H 0.035050 0.860586 0.169783 0.043 Uiso 1 1 calc R U . . .
H39B H 0.102878 0.888031 0.221594 0.043 Uiso 1 1 calc R U . . .
C40 C 0.0920(4) 0.7332(2) 0.17719(18) 0.0339(11) Uani 1 1 d . . . . .
H40A H 0.147490 0.696629 0.175042 0.041 Uiso 1 1 calc R U . . .
H40B H 0.063793 0.743827 0.140682 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0099(4) 0.7129(2) 0.2114(2) 0.0484(14) Uani 1 1 d . . . . .
H41 H -0.049236 0.674329 0.194506 0.058 Uiso 1 1 calc R U . . .
C42 C -0.0954(4) 0.7686(3) 0.2146(2) 0.0568(16) Uani 1 1 d . . . . .
H42A H -0.161852 0.755033 0.235725 0.068 Uiso 1 1 calc R U . . .
H42B H -0.124267 0.780469 0.178442 0.068 Uiso 1 1 calc R U . . .
C43 C -0.0360(4) 0.8275(2) 0.2408(2) 0.0478(14) Uani 1 1 d . . . . .
H43 H -0.092445 0.864198 0.243290 0.057 Uiso 1 1 calc R U . . .
C44 C 0.0092(5) 0.8098(3) 0.2960(2) 0.0572(16) Uani 1 1 d . . . . .
H44A H -0.055682 0.797081 0.318417 0.069 Uiso 1 1 calc R U . . .
H44B H 0.047916 0.848151 0.312502 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0944(4) 0.7531(3) 0.29284(19) 0.0503(14) Uani 1 1 d . . . . .
H45 H 0.123528 0.741246 0.329390 0.060 Uiso 1 1 calc R U . . .
C46 C 0.0342(5) 0.6938(3) 0.2667(2) 0.0551(15) Uani 1 1 d . . . . .
H46A H 0.089215 0.657016 0.264274 0.066 Uiso 1 1 calc R U . . .
H46B H -0.030774 0.679568 0.288459 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4999(4) 0.9211(3) -0.0551(2) 0.0462(12) Uani 1 1 d . . . . .
H51A H 0.535890 0.964295 -0.051977 0.069 Uiso 1 1 calc R U . . .
H51B H 0.550556 0.888292 -0.038228 0.069 Uiso 1 1 calc R U . . .
H51C H 0.487483 0.910173 -0.092798 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3068(4) 0.9753(2) -0.0510(2) 0.0457(12) Uani 1 1 d . . . . .
H52A H 0.346208 1.017537 -0.047581 0.069 Uiso 1 1 calc R U . . .
H52B H 0.289946 0.966033 -0.088605 0.069 Uiso 1 1 calc R U . . .
H52C H 0.234677 0.976811 -0.031749 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3839(4) 0.9217(2) -0.02752(17) 0.0344(10) Uani 1 1 d . . . . .
H53 H 0.398701 0.931572 0.011022 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3268(4) 0.8557(2) -0.03180(15) 0.0274(9) Uani 1 1 d . . . . .
C55 C 0.2512(3) 0.8323(2) -0.07041(15) 0.0298(10) Uani 1 1 d . . . . .
H55 H 0.222523 0.855146 -0.100897 0.036 Uiso 1 1 calc R U . . .
C56 C 0.2252(3) 0.7683(2) -0.05583(15) 0.0243(9) Uani 1 1 d . . . . .
C57 C 0.1495(3) 0.7208(2) -0.08610(14) 0.0228(9) Uani 1 1 d . . . . .
C58 C 0.2124(4) 0.6975(2) -0.13575(16) 0.0313(10) Uani 1 1 d . . . . .
H58A H 0.231169 0.735739 -0.158038 0.038 Uiso 1 1 calc R U . . .
H58B H 0.285540 0.675945 -0.124666 0.038 Uiso 1 1 calc R U . . .
C59 C 0.0361(4) 0.7541(2) -0.10509(17) 0.0332(10) Uani 1 1 d . . . . .
H59A H -0.006591 0.769207 -0.073902 0.040 Uiso 1 1 calc R U . . .
H59B H 0.053877 0.792813 -0.127050 0.040 Uiso 1 1 calc R U . . .
C60 C 0.1192(4) 0.6605(2) -0.05325(16) 0.0283(10) Uani 1 1 d . . . . .
H60A H 0.190898 0.638300 -0.041011 0.034 Uiso 1 1 calc R U . . .
H60B H 0.077320 0.674391 -0.021444 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0444(3) 0.6126(2) -0.08580(17) 0.0313(10) Uani 1 1 d . . . . .
H61 H 0.025885 0.573801 -0.063477 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1100(4) 0.5907(2) -0.13414(17) 0.0353(11) Uani 1 1 d . . . . .
H62A H 0.182251 0.568686 -0.122449 0.042 Uiso 1 1 calc R U . . .
H62B H 0.062787 0.559151 -0.155159 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1377(4) 0.6495(2) -0.16840(17) 0.0362(11) Uani 1 1 d . . . . .
H63 H 0.180499 0.634828 -0.200167 0.043 Uiso 1 1 calc R U . . .
C64 C 0.0265(4) 0.6837(2) -0.18661(18) 0.0425(12) Uani 1 1 d . . . . .
H64A H -0.022027 0.653172 -0.208067 0.051 Uiso 1 1 calc R U . . .
H64B H 0.044727 0.721824 -0.209067 0.051 Uiso 1 1 calc R U . . .
C65 C -0.0387(4) 0.7062(2) -0.13783(18) 0.0369(11) Uani 1 1 d . . . . .
H65 H -0.111680 0.728444 -0.149742 0.044 Uiso 1 1 calc R U . . .
C66 C -0.0673(4) 0.6470(2) -0.10384(19) 0.0398(12) Uani 1 1 d . . . . .
H66A H -0.116747 0.616375 -0.124700 0.048 Uiso 1 1 calc R U . . .
H66B H -0.110077 0.661253 -0.072392 0.048 Uiso 1 1 calc R U . . .
B1 B 0.4282(4) 0.8070(2) 0.05335(17) 0.0239(10) Uani 1 1 d . . . . .
N1 N 0.4819(3) 0.73737(17) 0.06156(12) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.4788(3) 0.70760(19) 0.11088(13) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.3695(3) 0.82656(16) 0.10524(12) 0.0199(7) Uani 1 1 d . . . . .
N4 N 0.2728(2) 0.79397(16) 0.12139(12) 0.0198(7) Uani 1 1 d . . . . .
N5 N 0.3435(3) 0.80764(17) 0.00459(12) 0.0237(7) Uani 1 1 d . . . . .
N6 N 0.2799(3) 0.75294(16) -0.01004(12) 0.0230(7) Uani 1 1 d . . . . .
N7 N 0.2485(3) 0.53368(17) 0.03947(12) 0.0245(7) Uani 1 1 d . . . . .
Ba1 Ba 0.24924(2) 0.67034(2) 0.07550(2) 0.03077(10) Uani 1 1 d . . . . .
H1B1 H 0.493(3) 0.8413(18) 0.0458(14) 0.019(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.400(6) . ?
C1 Ba1 2.877(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.441(6) . ?
C2 C3 1.442(6) . ?
C2 Ba1 3.032(4) . ?
C3 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 N7 1.461(5) . ?
C7 Ba1 3.089(4) . ?
C8 N7 1.456(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N7 1.470(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C13 1.574(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.503(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.506(6) . ?
C13 H13 1.0000 . ?
C14 N1 1.351(5) . ?
C14 C15 1.361(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.329(5) . ?
C16 C17 1.503(5) . ?
C17 C18 1.520(7) . ?
C17 C20 1.523(6) . ?
C17 C19 1.535(6) . ?
C18 C23 1.542(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C25 1.591(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.541(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.456(8) . ?
C21 C22 1.507(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.507(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.565(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.516(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.453(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C33 1.521(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.531(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.504(5) . ?
C33 H33 1.0000 . ?
C34 N3 1.359(5) . ?
C34 C35 1.375(5) . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 N4 1.334(5) . ?
C36 C37 1.516(5) . ?
C37 C39 1.529(6) . ?
C37 C40 1.536(6) . ?
C37 C38 1.548(6) . ?
C38 C45 1.531(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.549(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.542(6) . ?
C40 Ba1 3.437(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.515(7) . ?
C41 C46 1.518(8) . ?
C41 H41 1.0000 . ?
C42 C43 1.526(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.527(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.538(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C53 1.535(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.522(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(6) . ?
C53 H53 1.0000 . ?
C54 N5 1.353(5) . ?
C54 C55 1.375(6) . ?
C55 C56 1.396(6) . ?
C55 H55 0.9500 . ?
C56 N6 1.336(5) . ?
C56 C57 1.501(5) . ?
C57 C60 1.531(5) . ?
C57 C58 1.541(5) . ?
C57 C59 1.546(6) . ?
C58 C63 1.532(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C65 1.534(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.521(6) . ?
C61 C66 1.533(6) . ?
C61 H61 1.0000 . ?
C62 C63 1.519(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.526(7) . ?
C63 H63 1.0000 . ?
C64 C65 1.532(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.524(7) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
B1 N3 1.543(5) . ?
B1 N5 1.549(5) . ?
B1 N1 1.565(6) . ?
B1 H1B1 1.05(4) . ?
N1 N2 1.383(4) . ?
N1 Ba1 3.060(3) . ?
N2 Ba1 2.888(4) . ?
N3 N4 1.378(4) . ?
N4 Ba1 2.789(3) . ?
N5 N6 1.384(4) . ?
N6 Ba1 2.767(3) . ?
N7 Ba1 2.938(3) . ?

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 Ba1 82.5(2) . . ?
C2 C1 H1A 114.9 . . ?
Ba1 C1 H1A 114.9 . . ?
C2 C1 H1B 114.9 . . ?
Ba1 C1 H1B 114.9 . . ?
H1A C1 H1B 111.9 . . ?
C1 C2 C7 124.0(4) . . ?
C1 C2 C3 121.8(4) . . ?
C7 C2 C3 113.8(4) . . ?
C1 C2 Ba1 70.2(2) . . ?
C7 C2 Ba1 78.6(2) . . ?
C3 C2 Ba1 119.4(3) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 N7 122.0(4) . . ?
C2 C7 N7 116.4(3) . . ?
C6 C7 Ba1 127.4(3) . . ?
C2 C7 Ba1 74.2(2) . . ?
N7 C7 Ba1 70.3(2) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 110.0(5) . . ?
C12 C13 C11 109.5(5) . . ?
C14 C13 C11 108.8(5) . . ?
C12 C13 H13 109.5 . . ?
C14 C13 H13 109.5 . . ?
C11 C13 H13 109.5 . . ?
N1 C14 C15 107.9(4) . . ?
N1 C14 C13 121.9(4) . . ?
C15 C14 C13 129.9(4) . . ?
C14 C15 C16 106.7(4) . . ?
C14 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
N2 C16 C15 109.5(4) . . ?
N2 C16 C17 119.7(3) . . ?
C15 C16 C17 130.4(4) . . ?
C16 C17 C18 112.7(3) . . ?
C16 C17 C20 111.4(3) . . ?
C18 C17 C20 108.0(4) . . ?
C16 C17 C19 107.8(4) . . ?
C18 C17 C19 109.0(5) . . ?
C20 C17 C19 107.8(4) . . ?
C17 C18 C23 111.1(5) . . ?
C17 C18 H18A 109.4 . . ?
C23 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C23 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C17 C19 C25 110.2(4) . . ?
C17 C19 H19A 109.6 . . ?
C25 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
C25 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C17 C20 C21 110.3(4) . . ?
C17 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 111.8(5) . . ?
C26 C21 C20 108.6(5) . . ?
C22 C21 C20 110.2(5) . . ?
C26 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
C23 C22 C21 109.6(5) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C18 108.5(5) . . ?
C22 C23 C24 109.0(5) . . ?
C18 C23 C24 107.0(5) . . ?
C22 C23 H23 110.7 . . ?
C18 C23 H23 110.7 . . ?
C24 C23 H23 110.7 . . ?
C25 C24 C23 111.3(5) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 112.7(6) . . ?
C26 C25 C19 111.1(5) . . ?
C24 C25 C19 101.4(5) . . ?
C26 C25 H25 110.4 . . ?
C24 C25 H25 110.4 . . ?
C19 C25 H25 110.4 . . ?
C25 C26 C21 111.6(6) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 111.5(4) . . ?
C34 C33 C32 110.7(4) . . ?
C31 C33 C32 111.2(4) . . ?
C34 C33 H33 107.7 . . ?
C31 C33 H33 107.7 . . ?
C32 C33 H33 107.7 . . ?
N3 C34 C35 107.4(3) . . ?
N3 C34 C33 123.2(3) . . ?
C35 C34 C33 129.3(4) . . ?
C34 C35 C36 105.8(3) . . ?
C34 C35 H35 127.1 . . ?
C36 C35 H35 127.1 . . ?
N4 C36 C35 110.8(3) . . ?
N4 C36 C37 122.7(3) . . ?
C35 C36 C37 126.5(3) . . ?
C36 C37 C39 109.0(3) . . ?
C36 C37 C40 112.3(3) . . ?
C39 C37 C40 109.1(3) . . ?
C36 C37 C38 109.4(3) . . ?
C39 C37 C38 108.7(3) . . ?
C40 C37 C38 108.3(4) . . ?
C45 C38 C37 110.7(4) . . ?
C45 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C45 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C37 C39 C43 109.7(4) . . ?
C37 C39 H39A 109.7 . . ?
C43 C39 H39A 109.7 . . ?
C37 C39 H39B 109.7 . . ?
C43 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C37 C40 C41 109.5(3) . . ?
C37 C40 Ba1 111.0(2) . . ?
C41 C40 Ba1 138.5(3) . . ?
C37 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
Ba1 C40 H40A 46.8 . . ?
C37 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
Ba1 C40 H40B 63.9 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 110.4(4) . . ?
C42 C41 C40 110.0(4) . . ?
C46 C41 C40 109.7(4) . . ?
C42 C41 H41 108.9 . . ?
C46 C41 H41 108.9 . . ?
C40 C41 H41 108.9 . . ?
C41 C42 C43 109.1(4) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 C42 110.3(5) . . ?
C44 C43 C39 109.9(4) . . ?
C42 C43 C39 108.6(4) . . ?
C44 C43 H43 109.3 . . ?
C42 C43 H43 109.3 . . ?
C39 C43 H43 109.3 . . ?
C43 C44 C45 110.0(4) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C38 108.3(4) . . ?
C44 C45 C46 109.5(5) . . ?
C38 C45 C46 109.7(4) . . ?
C44 C45 H45 109.8 . . ?
C38 C45 H45 109.8 . . ?
C46 C45 H45 109.8 . . ?
C41 C46 C45 109.0(4) . . ?
C41 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C41 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 111.4(4) . . ?
C54 C53 C51 110.5(4) . . ?
C52 C53 C51 110.2(4) . . ?
C54 C53 H53 108.2 . . ?
C52 C53 H53 108.2 . . ?
C51 C53 H53 108.2 . . ?
N5 C54 C55 107.5(4) . . ?
N5 C54 C53 123.3(4) . . ?
C55 C54 C53 129.3(4) . . ?
C54 C55 C56 106.3(4) . . ?
C54 C55 H55 126.9 . . ?
C56 C55 H55 126.9 . . ?
N6 C56 C55 110.2(4) . . ?
N6 C56 C57 122.8(4) . . ?
C55 C56 C57 127.0(3) . . ?
C56 C57 C60 112.8(3) . . ?
C56 C57 C58 109.1(3) . . ?
C60 C57 C58 108.1(3) . . ?
C56 C57 C59 110.6(3) . . ?
C60 C57 C59 108.3(3) . . ?
C58 C57 C59 107.8(3) . . ?
C63 C58 C57 111.0(3) . . ?
C63 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C63 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C65 C59 C57 110.4(4) . . ?
C65 C59 H59A 109.6 . . ?
C57 C59 H59A 109.6 . . ?
C65 C59 H59B 109.6 . . ?
C57 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C57 111.3(3) . . ?
C61 C60 H60A 109.4 . . ?
C57 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C57 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C62 C61 C60 109.1(3) . . ?
C62 C61 C66 109.7(4) . . ?
C60 C61 C66 109.1(4) . . ?
C62 C61 H61 109.6 . . ?
C60 C61 H61 109.6 . . ?
C66 C61 H61 109.6 . . ?
C63 C62 C61 109.9(4) . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 109.9(4) . . ?
C62 C63 C58 109.2(3) . . ?
C64 C63 C58 109.2(4) . . ?
C62 C63 H63 109.5 . . ?
C64 C63 H63 109.5 . . ?
C58 C63 H63 109.5 . . ?
C63 C64 C65 109.4(4) . . ?
C63 C64 H64A 109.8 . . ?
C65 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
C65 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
C66 C65 C64 109.4(4) . . ?
C66 C65 C59 109.6(4) . . ?
C64 C65 C59 109.7(4) . . ?
C66 C65 H65 109.4 . . ?
C64 C65 H65 109.4 . . ?
C59 C65 H65 109.4 . . ?
C65 C66 C61 109.5(3) . . ?
C65 C66 H66A 109.8 . . ?
C61 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C61 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
N3 B1 N5 112.4(3) . . ?
N3 B1 N1 108.0(3) . . ?
N5 B1 N1 110.7(3) . . ?
N3 B1 H1B1 108(2) . . ?
N5 B1 H1B1 107(2) . . ?
N1 B1 H1B1 110(2) . . ?
C14 N1 N2 109.2(3) . . ?
C14 N1 B1 128.8(3) . . ?
N2 N1 B1 119.9(3) . . ?
C14 N1 Ba1 116.8(3) . . ?
N2 N1 Ba1 69.72(19) . . ?
B1 N1 Ba1 94.2(2) . . ?
C16 N2 N1 106.7(3) . . ?
C16 N2 Ba1 113.9(3) . . ?
N1 N2 Ba1 83.6(2) . . ?
C34 N3 N4 110.2(3) . . ?
C34 N3 B1 128.5(3) . . ?
N4 N3 B1 120.6(3) . . ?
C36 N4 N3 105.7(3) . . ?
C36 N4 Ba1 132.1(2) . . ?
N3 N4 Ba1 112.8(2) . . ?
C54 N5 N6 110.0(3) . . ?
C54 N5 B1 128.1(3) . . ?
N6 N5 B1 121.6(3) . . ?
C56 N6 N5 106.0(3) . . ?
C56 N6 Ba1 138.1(3) . . ?
N5 N6 Ba1 111.5(2) . . ?
C8 N7 C7 114.8(3) . . ?
C8 N7 C9 109.2(3) . . ?
C7 N7 C9 111.6(3) . . ?
C8 N7 Ba1 99.2(3) . . ?
C7 N7 Ba1 81.8(2) . . ?
C9 N7 Ba1 138.1(2) . . ?
N6 Ba1 N4 75.83(9) . . ?
N6 Ba1 C1 121.02(11) . . ?
N4 Ba1 C1 123.66(10) . . ?
N6 Ba1 N2 86.52(9) . . ?
N4 Ba1 N2 63.59(9) . . ?
C1 Ba1 N2 152.11(11) . . ?
N6 Ba1 N7 109.88(9) . . ?
N4 Ba1 N7 171.59(9) . . ?
C1 Ba1 N7 59.33(10) . . ?
N2 Ba1 N7 109.89(9) . . ?
N6 Ba1 C2 144.35(10) . . ?
N4 Ba1 C2 129.53(10) . . ?
C1 Ba1 C2 27.26(11) . . ?
N2 Ba1 C2 125.40(11) . . ?
N7 Ba1 C2 48.78(9) . . ?
N6 Ba1 N1 60.17(9) . . ?
N4 Ba1 N1 64.24(8) . . ?
C1 Ba1 N1 172.00(10) . . ?
N2 Ba1 N1 26.70(8) . . ?
N7 Ba1 N1 112.67(9) . . ?
C2 Ba1 N1 147.87(10) . . ?
N6 Ba1 C7 137.68(10) . . ?
N4 Ba1 C7 146.37(9) . . ?
C1 Ba1 C7 49.58(11) . . ?
N2 Ba1 C7 107.87(10) . . ?
N7 Ba1 C7 27.91(9) . . ?
C2 Ba1 C7 27.22(11) . . ?
N1 Ba1 C7 123.52(10) . . ?
N6 Ba1 C40 115.72(10) . . ?
N4 Ba1 C40 53.16(9) . . ?
C1 Ba1 C40 73.02(11) . . ?
N2 Ba1 C40 100.26(10) . . ?
N7 Ba1 C40 126.08(9) . . ?
C2 Ba1 C40 77.30(10) . . ?
N1 Ba1 C40 114.10(9) . . ?
C7 Ba1 C40 100.93(10) . . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_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_G081
_database_code_depnum_ccdc_archive 'CCDC 1956787'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Ba(AlEt4)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C56  H90  B1  N6  Al1  Ba1'
_chemical_formula_sum            'C56 H90 Al B Ba N6'
_chemical_formula_weight         1022.46

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'
Al Al 0.0645 0.0514 '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                   11.6917(6)
_cell_length_b                   13.0673(6)
_cell_length_c                   19.1695(9)
_cell_angle_alpha                80.1520(10)
_cell_angle_beta                 80.8310(10)
_cell_angle_gamma                75.5280(10)
_cell_volume                     2773.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      26.36

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_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            14145
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9497
_reflns_number_gt                8766
_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    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_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)+(0.0386P)²+2.2118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9497
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.5677(3) 0.3049(3) 0.1734(2) 0.0549(9) Uani 1 1 d . . . . .
C2 C 0.6738(4) 0.3437(3) 0.1258(3) 0.0854(14) Uani 1 1 d . . . . .
H2A H 0.651605 0.421370 0.112995 0.128 Uiso 1 1 calc R U . . .
H2B H 0.743118 0.324599 0.152106 0.128 Uiso 1 1 calc R U . . .
H2C H 0.693320 0.309655 0.082321 0.128 Uiso 1 1 calc R U . . .
C3 C 0.4846(3) 0.0781(2) 0.25812(18) 0.0442(7) Uani 1 1 d . . . . .
C4 C 0.5364(4) -0.0425(3) 0.2752(2) 0.0670(10) Uani 1 1 d . . . . .
H4A H 0.475091 -0.076496 0.303633 0.101 Uiso 1 1 calc R U . . .
H4B H 0.562936 -0.073358 0.230571 0.101 Uiso 1 1 calc R U . . .
H4C H 0.604148 -0.054457 0.302133 0.101 Uiso 1 1 calc R U . . .
C5 C 0.7641(3) 0.1044(4) 0.2495(2) 0.0729(12) Uani 1 1 d . . . . .
H5A H 0.797053 0.168474 0.244094 0.087 Uiso 1 1 calc R U . . .
H5B H 0.739742 0.085285 0.301028 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8620(4) 0.0138(5) 0.2244(4) 0.125(2) Uani 1 1 d . . . . .
H6A H 0.928737 0.001445 0.252254 0.188 Uiso 1 1 calc R U . . .
H6B H 0.831623 -0.051044 0.230883 0.188 Uiso 1 1 calc R U . . .
H6C H 0.889092 0.032375 0.173792 0.188 Uiso 1 1 calc R U . . .
C7 C 0.6539(3) 0.0777(3) 0.10959(18) 0.0582(9) Uani 1 1 d . . . . .
H7A H 0.712002 0.112417 0.076923 0.070 Uiso 1 1 calc R U . . .
H7B H 0.693443 0.001581 0.121164 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5515(4) 0.0837(4) 0.0703(2) 0.0796(12) Uani 1 1 d . . . . .
H8A H 0.580281 0.048986 0.027361 0.119 Uiso 1 1 calc R U . . .
H8B H 0.494117 0.047366 0.101123 0.119 Uiso 1 1 calc R U . . .
H8C H 0.512745 0.158612 0.056718 0.119 Uiso 1 1 calc R U . . .
C11 C -0.0188(3) 0.0967(3) 0.39511(17) 0.0500(8) Uani 1 1 d . . . . .
H11A H -0.022901 0.052734 0.441906 0.075 Uiso 1 1 calc R U . . .
H11B H -0.068276 0.168538 0.398953 0.075 Uiso 1 1 calc R U . . .
H11C H -0.047970 0.064440 0.360916 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1899(3) -0.0078(2) 0.36678(18) 0.0504(8) Uani 1 1 d . . . . .
H12A H 0.271702 -0.000951 0.350207 0.076 Uiso 1 1 calc R U . . .
H12B H 0.186675 -0.049280 0.414444 0.076 Uiso 1 1 calc R U . . .
H12C H 0.163595 -0.044137 0.333708 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1081(3) 0.1032(2) 0.36987(14) 0.0356(6) Uani 1 1 d . . . . .
H13 H 0.135320 0.138607 0.404449 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1147(2) 0.1708(2) 0.29789(13) 0.0292(5) Uani 1 1 d . . . . .
C15 C 0.1465(2) 0.1383(2) 0.23115(14) 0.0336(6) Uani 1 1 d . . . . .
H15 H 0.177409 0.067310 0.220783 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1240(2) 0.2309(2) 0.18204(13) 0.0295(5) Uani 1 1 d . . . . .
C17 C 0.1365(2) 0.2432(2) 0.10168(14) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.0165(3) 0.3028(4) 0.07642(17) 0.0664(11) Uani 1 1 d . . . . .
H18A H -0.008658 0.373579 0.093142 0.080 Uiso 1 1 calc R U . . .
H18B H -0.044743 0.261983 0.096709 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2307(3) 0.3072(3) 0.06826(17) 0.0545(8) Uani 1 1 d . . . . .
H19A H 0.308756 0.269705 0.084140 0.065 Uiso 1 1 calc R U . . .
H19B H 0.208000 0.378467 0.084329 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1741(3) 0.1339(3) 0.07547(16) 0.0469(7) Uani 1 1 d . . . . .
H20A H 0.115170 0.091050 0.096749 0.056 Uiso 1 1 calc R U . . .
H20B H 0.252222 0.095386 0.090952 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1831(3) 0.1470(3) -0.00671(17) 0.0598(9) Uani 1 1 d . . . . .
H21 H 0.207127 0.075106 -0.023035 0.072 Uiso 1 1 calc R U . . .
C22 C 0.0627(4) 0.2047(5) -0.0292(2) 0.0937(17) Uani 1 1 d . . . . .
H22A H 0.002218 0.164133 -0.006472 0.112 Uiso 1 1 calc R U . . .
H22B H 0.065659 0.210487 -0.081553 0.112 Uiso 1 1 calc R U . . .
C23 C 0.0285(4) 0.3169(5) -0.0063(2) 0.0930(18) Uani 1 1 d . . . . .
H23 H -0.049760 0.356156 -0.022658 0.112 Uiso 1 1 calc R U . . .
C24 C 0.1204(5) 0.3788(4) -0.0368(2) 0.104(2) Uani 1 1 d . . . . .
H24A H 0.096830 0.449728 -0.020229 0.125 Uiso 1 1 calc R U . . .
H24B H 0.125836 0.389828 -0.089476 0.125 Uiso 1 1 calc R U . . .
C25 C 0.2406(4) 0.3200(3) -0.0140(2) 0.0766(12) Uani 1 1 d . . . . .
H25 H 0.301772 0.361617 -0.035467 0.092 Uiso 1 1 calc R U . . .
C26 C 0.2763(4) 0.2099(3) -0.03791(19) 0.0669(10) Uani 1 1 d . . . . .
H26A H 0.284771 0.217416 -0.090635 0.080 Uiso 1 1 calc R U . . .
H26B H 0.354033 0.171270 -0.022082 0.080 Uiso 1 1 calc R U . . .
C31 C -0.1176(3) 0.4247(2) 0.5263(2) 0.0528(8) Uani 1 1 d . . . . .
H31A H -0.198729 0.423232 0.548575 0.079 Uiso 1 1 calc R U . . .
H31B H -0.075910 0.448721 0.558725 0.079 Uiso 1 1 calc R U . . .
H31C H -0.120585 0.473989 0.481592 0.079 Uiso 1 1 calc R U . . .
C32 C -0.0521(3) 0.2358(3) 0.57940(18) 0.0531(8) Uani 1 1 d . . . . .
H32A H -0.134277 0.238734 0.601469 0.080 Uiso 1 1 calc R U . . .
H32B H -0.014926 0.163513 0.568391 0.080 Uiso 1 1 calc R U . . .
H32C H -0.007285 0.254660 0.612446 0.080 Uiso 1 1 calc R U . . .
C33 C -0.0520(2) 0.3142(2) 0.51106(13) 0.0292(5) Uani 1 1 d . . . . .
H33 H -0.095370 0.291836 0.477460 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0739(2) 0.31042(19) 0.47669(13) 0.0259(5) Uani 1 1 d . . . . .
C35 C 0.1755(2) 0.2857(2) 0.50918(13) 0.0288(5) Uani 1 1 d . . . . .
H35 H 0.180834 0.268771 0.558944 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2699(2) 0.29015(19) 0.45469(13) 0.0264(5) Uani 1 1 d . . . . .
C37 C 0.3993(2) 0.2744(2) 0.46330(13) 0.0283(5) Uani 1 1 d . . . . .
C38 C 0.4125(2) 0.3623(2) 0.50416(15) 0.0319(6) Uani 1 1 d . . . . .
H38A H 0.385086 0.433248 0.476562 0.038 Uiso 1 1 calc R U . . .
H38B H 0.362007 0.359284 0.550792 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4427(2) 0.1652(2) 0.50770(15) 0.0350(6) Uani 1 1 d . . . . .
H39A H 0.392325 0.160719 0.554319 0.042 Uiso 1 1 calc R U . . .
H39B H 0.435521 0.107485 0.482388 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4788(2) 0.2807(2) 0.39195(14) 0.0357(6) Uani 1 1 d . . . . .
H40A H 0.452126 0.350960 0.363331 0.043 Uiso 1 1 calc R U . . .
H40B H 0.472034 0.224704 0.364979 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6094(2) 0.2654(3) 0.40413(16) 0.0434(7) Uani 1 1 d . . . . .
H41 H 0.660407 0.268998 0.357058 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6494(3) 0.1562(3) 0.44778(18) 0.0488(8) Uani 1 1 d . . . . .
H42A H 0.642239 0.099412 0.421597 0.059 Uiso 1 1 calc R U . . .
H42B H 0.733841 0.144580 0.455095 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5725(2) 0.1505(2) 0.51961(17) 0.0415(7) Uani 1 1 d . . . . .
H43 H 0.599799 0.079371 0.548247 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5831(3) 0.2386(2) 0.55981(17) 0.0425(7) Uani 1 1 d . . . . .
H44A H 0.533401 0.234903 0.606685 0.051 Uiso 1 1 calc R U . . .
H44B H 0.666789 0.228771 0.568227 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5421(2) 0.3473(2) 0.51602(16) 0.0374(6) Uani 1 1 d . . . . .
H45 H 0.548861 0.404716 0.542463 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6194(2) 0.3538(3) 0.44407(17) 0.0442(7) Uani 1 1 d . . . . .
H46A H 0.703377 0.345478 0.451409 0.053 Uiso 1 1 calc R U . . .
H46B H 0.592819 0.424293 0.415719 0.053 Uiso 1 1 calc R U . . .
C51 C -0.2189(3) 0.4924(3) 0.25792(17) 0.0496(8) Uani 1 1 d . . . . .
H51A H -0.304075 0.495193 0.270774 0.074 Uiso 1 1 calc R U . . .
H51B H -0.203800 0.520080 0.207307 0.074 Uiso 1 1 calc R U . . .
H51C H -0.173704 0.418386 0.266664 0.074 Uiso 1 1 calc R U . . .
C52 C -0.2547(3) 0.6751(3) 0.29343(17) 0.0502(8) Uani 1 1 d . . . . .
H52A H -0.339297 0.674596 0.305397 0.075 Uiso 1 1 calc R U . . .
H52B H -0.232672 0.716853 0.324865 0.075 Uiso 1 1 calc R U . . .
H52C H -0.240117 0.707102 0.243701 0.075 Uiso 1 1 calc R U . . .
C53 C -0.1800(2) 0.5606(2) 0.30328(15) 0.0373(6) Uani 1 1 d . . . . .
H53 H -0.194448 0.530108 0.354558 0.045 Uiso 1 1 calc R U . . .
C54 C -0.0492(2) 0.5586(2) 0.28525(13) 0.0304(5) Uani 1 1 d . . . . .
C55 C 0.0053(2) 0.6363(2) 0.24654(15) 0.0361(6) Uani 1 1 d . . . . .
H55 H -0.032651 0.706301 0.227379 0.043 Uiso 1 1 calc R U . . .
C56 C 0.1272(2) 0.5916(2) 0.24115(14) 0.0313(6) Uani 1 1 d . . . . .
C57 C 0.2270(2) 0.6442(2) 0.20554(14) 0.0344(6) Uani 1 1 d . . . . .
C58 C 0.2375(4) 0.7280(4) 0.2481(3) 0.0892(15) Uani 1 1 d . . . . .
H58A H 0.254225 0.693896 0.296762 0.107 Uiso 1 1 calc R U . . .
H58B H 0.160809 0.781334 0.252323 0.107 Uiso 1 1 calc R U . . .
C59 C 0.2027(4) 0.6978(4) 0.1306(2) 0.0818(14) Uani 1 1 d . . . . .
H59A H 0.125342 0.750475 0.133093 0.098 Uiso 1 1 calc R U . . .
H59B H 0.198075 0.643637 0.101507 0.098 Uiso 1 1 calc R U . . .
C60 C 0.3474(3) 0.5647(3) 0.1982(2) 0.0681(11) Uani 1 1 d . . . . .
H60A H 0.343787 0.511429 0.168056 0.082 Uiso 1 1 calc R U . . .
H60B H 0.364976 0.526367 0.245865 0.082 Uiso 1 1 calc R U . . .
C61 C 0.4503(3) 0.6228(3) 0.1638(2) 0.0695(11) Uani 1 1 d . . . . .
H61 H 0.529101 0.570618 0.160668 0.083 Uiso 1 1 calc R U . . .
C62 C 0.4494(4) 0.7038(4) 0.2086(3) 0.0909(14) Uani 1 1 d . . . . .
H62A H 0.462338 0.667923 0.257542 0.109 Uiso 1 1 calc R U . . .
H62B H 0.516564 0.738187 0.189692 0.109 Uiso 1 1 calc R U . . .
C63 C 0.3391(5) 0.7859(4) 0.2122(3) 0.0959(17) Uani 1 1 d . . . . .
H63 H 0.344380 0.841599 0.240676 0.115 Uiso 1 1 calc R U . . .
C64 C 0.3079(5) 0.8350(4) 0.1399(4) 0.116(2) Uani 1 1 d . . . . .
H64A H 0.228977 0.885163 0.144531 0.139 Uiso 1 1 calc R U . . .
H64B H 0.366944 0.876581 0.116323 0.139 Uiso 1 1 calc R U . . .
C65 C 0.3046(4) 0.7556(5) 0.0946(2) 0.0898(16) Uani 1 1 d . . . . .
H65 H 0.288127 0.791601 0.045695 0.108 Uiso 1 1 calc R U . . .
C66 C 0.4178(4) 0.6715(4) 0.0905(3) 0.0871(14) Uani 1 1 d . . . . .
H66A H 0.482803 0.703388 0.063330 0.105 Uiso 1 1 calc R U . . .
H66B H 0.408551 0.615123 0.064800 0.105 Uiso 1 1 calc R U . . .
B1 B 0.0295(2) 0.3613(2) 0.34302(15) 0.0257(6) Uani 1 1 d . . . . .
N1 N 0.07961(17) 0.27936(16) 0.28770(10) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.08499(18) 0.31731(16) 0.21577(10) 0.0281(4) Uani 1 1 d . . . . .
N3 N 0.10652(17) 0.32876(16) 0.40514(10) 0.0249(4) Uani 1 1 d . . . . .
N4 N 0.22850(17) 0.31473(16) 0.39134(11) 0.0259(4) Uani 1 1 d . . . . .
N5 N 0.03776(17) 0.47195(16) 0.30276(11) 0.0262(4) Uani 1 1 d . . . . .
N6 N 0.14823(18) 0.49192(16) 0.27484(11) 0.0279(4) Uani 1 1 d . . . . .
Al1 Al 0.61776(8) 0.14283(7) 0.19877(5) 0.0420(2) Uani 1 1 d . . . . .
Ba1 Ba 0.31730(2) 0.30481(2) 0.25065(2) 0.02938(6) Uani 1 1 d . . . . .
H1B1 H -0.062(2) 0.3582(19) 0.3643(13) 0.024(6) Uiso 1 1 d . . . . .
H1A H 0.545(3) 0.345(3) 0.2076(18) 0.045(9) Uiso 1 1 d . . . . .
H3A H 0.418(3) 0.088(3) 0.2307(18) 0.051(9) Uiso 1 1 d . . . . .
H1B H 0.505(4) 0.328(3) 0.147(2) 0.061(11) Uiso 1 1 d . . . . .
H3B H 0.450(3) 0.102(3) 0.306(2) 0.066(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 1.556(5) . ?
C1 Al1 2.046(4) . ?
C1 Ba1 3.064(3) . ?
C1 H1A 0.87(3) . ?
C1 H1B 0.92(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.539(5) . ?
C3 Al1 2.049(3) . ?
C3 Ba1 3.110(3) . ?
C3 H3A 0.98(3) . ?
C3 H3B 1.01(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.511(6) . ?
C5 Al1 2.014(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.493(5) . ?
C7 Al1 1.978(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C13 1.505(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.507(4) . ?
C13 H13 1.0000 . ?
C14 N1 1.364(3) . ?
C14 C15 1.382(4) . ?
C14 Ba1 3.217(2) . ?
C15 C16 1.397(4) . ?
C15 Ba1 3.399(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.341(3) . ?
C16 C17 1.508(4) . ?
C16 Ba1 3.200(2) . ?
C17 C20 1.533(4) . ?
C17 C18 1.533(4) . ?
C17 C19 1.541(4) . ?
C18 C23 1.553(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C25 1.545(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.545(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(5) . ?
C21 C26 1.514(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.540(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.516(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C33 1.509(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.519(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.506(3) . ?
C33 H33 1.0000 . ?
C34 N3 1.360(3) . ?
C34 C35 1.371(3) . ?
C35 C36 1.399(3) . ?
C35 H35 0.9500 . ?
C36 N4 1.337(3) . ?
C36 C37 1.507(3) . ?
C37 C40 1.528(4) . ?
C37 C39 1.543(4) . ?
C37 C38 1.546(3) . ?
C38 C45 1.527(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.531(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.540(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.527(4) . ?
C41 C42 1.530(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.526(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.526(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C53 1.533(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.530(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.508(4) . ?
C53 H53 1.0000 . ?
C54 N5 1.354(3) . ?
C54 C55 1.379(4) . ?
C55 C56 1.393(4) . ?
C55 H55 0.9500 . ?
C56 N6 1.333(3) . ?
C56 C57 1.511(4) . ?
C57 C58 1.511(5) . ?
C57 C59 1.523(5) . ?
C57 C60 1.528(4) . ?
C58 C63 1.572(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C65 1.574(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.579(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.470(6) . ?
C61 C66 1.505(6) . ?
C61 H61 1.0000 . ?
C62 C63 1.458(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.485(8) . ?
C63 H63 1.0000 . ?
C64 C65 1.473(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.494(7) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
B1 N5 1.536(3) . ?
B1 N3 1.545(3) . ?
B1 N1 1.578(3) . ?
B1 H1B1 1.09(2) . ?
N1 N2 1.380(3) . ?
N1 Ba1 2.8443(19) . ?
N2 Ba1 2.858(2) . ?
N3 N4 1.380(3) . ?
N4 Ba1 2.744(2) . ?
N5 N6 1.387(3) . ?
N6 Ba1 2.789(2) . ?
Al1 Ba1 3.7013(9) . ?
Ba1 H1A 2.81(3) . ?
Ba1 H3A 2.86(3) . ?
Ba1 H1B 2.75(4) . ?
Ba1 H3B 2.84(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 Al1 108.1(2) . . ?
C2 C1 Ba1 160.9(3) . . ?
Al1 C1 Ba1 90.59(11) . . ?
C2 C1 H1A 107(2) . . ?
Al1 C1 H1A 119(2) . . ?
Ba1 C1 H1A 65(2) . . ?
C2 C1 H1B 106(2) . . ?
Al1 C1 H1B 114(2) . . ?
Ba1 C1 H1B 62(2) . . ?
H1A C1 H1B 102(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al1 107.0(2) . . ?
C4 C3 Ba1 163.8(2) . . ?
Al1 C3 Ba1 89.24(11) . . ?
C4 C3 H3A 107.6(19) . . ?
Al1 C3 H3A 110.9(19) . . ?
Ba1 C3 H3A 66.0(19) . . ?
C4 C3 H3B 105(2) . . ?
Al1 C3 H3B 119(2) . . ?
Ba1 C3 H3B 65(2) . . ?
H3A C3 H3B 107(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Al1 115.8(3) . . ?
C6 C5 H5A 108.3 . . ?
Al1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
Al1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Al1 117.0(3) . . ?
C8 C7 H7A 108.1 . . ?
Al1 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
Al1 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 109.6(2) . . ?
C11 C13 C12 111.3(2) . . ?
C14 C13 C12 110.8(2) . . ?
C11 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C12 C13 H13 108.3 . . ?
N1 C14 C15 107.1(2) . . ?
N1 C14 C13 124.0(2) . . ?
C15 C14 C13 128.7(2) . . ?
N1 C14 Ba1 62.01(12) . . ?
C15 C14 Ba1 85.44(15) . . ?
C13 C14 Ba1 120.38(16) . . ?
C14 C15 C16 106.1(2) . . ?
C14 C15 Ba1 70.64(14) . . ?
C16 C15 Ba1 69.91(14) . . ?
C14 C15 H15 127.0 . . ?
C16 C15 H15 127.0 . . ?
Ba1 C15 H15 124.1 . . ?
N2 C16 C15 110.6(2) . . ?
N2 C16 C17 120.0(2) . . ?
C15 C16 C17 129.4(2) . . ?
N2 C16 Ba1 63.20(13) . . ?
C15 C16 Ba1 85.88(15) . . ?
C17 C16 Ba1 116.52(16) . . ?
C16 C17 C20 110.7(2) . . ?
C16 C17 C18 109.0(2) . . ?
C20 C17 C18 109.1(3) . . ?
C16 C17 C19 111.0(2) . . ?
C20 C17 C19 108.2(2) . . ?
C18 C17 C19 108.7(3) . . ?
C17 C18 C23 109.5(3) . . ?
C17 C18 H18A 109.8 . . ?
C23 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C23 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C17 C19 C25 110.0(3) . . ?
C17 C19 H19A 109.7 . . ?
C25 C19 H19A 109.7 . . ?
C17 C19 H19B 109.7 . . ?
C25 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C17 C20 C21 110.4(3) . . ?
C17 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 110.9(4) . . ?
C22 C21 C20 108.7(3) . . ?
C26 C21 C20 108.5(3) . . ?
C22 C21 H21 109.5 . . ?
C26 C21 H21 109.5 . . ?
C20 C21 H21 109.5 . . ?
C21 C22 C23 109.2(4) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 111.5(4) . . ?
C24 C23 C18 109.7(4) . . ?
C22 C23 C18 107.6(4) . . ?
C24 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
C18 C23 H23 109.4 . . ?
C23 C24 C25 110.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 109.8(4) . . ?
C24 C25 C19 108.5(3) . . ?
C26 C25 C19 109.1(3) . . ?
C24 C25 H25 109.8 . . ?
C26 C25 H25 109.8 . . ?
C19 C25 H25 109.8 . . ?
C21 C26 C25 110.2(3) . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 112.5(2) . . ?
C34 C33 C32 109.9(2) . . ?
C31 C33 C32 110.1(2) . . ?
C34 C33 H33 108.1 . . ?
C31 C33 H33 108.1 . . ?
C32 C33 H33 108.1 . . ?
N3 C34 C35 107.4(2) . . ?
N3 C34 C33 124.5(2) . . ?
C35 C34 C33 128.1(2) . . ?
C34 C35 C36 106.5(2) . . ?
C34 C35 H35 126.7 . . ?
C36 C35 H35 126.7 . . ?
N4 C36 C35 109.7(2) . . ?
N4 C36 C37 123.3(2) . . ?
C35 C36 C37 126.9(2) . . ?
C36 C37 C40 112.8(2) . . ?
C36 C37 C39 109.7(2) . . ?
C40 C37 C39 109.0(2) . . ?
C36 C37 C38 108.8(2) . . ?
C40 C37 C38 108.2(2) . . ?
C39 C37 C38 108.2(2) . . ?
C45 C38 C37 110.5(2) . . ?
C45 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C45 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C43 C39 C37 110.1(2) . . ?
C43 C39 H39A 109.6 . . ?
C37 C39 H39A 109.6 . . ?
C43 C39 H39B 109.6 . . ?
C37 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C37 C40 C41 110.4(2) . . ?
C37 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C37 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C46 C41 C42 110.3(3) . . ?
C46 C41 C40 109.2(2) . . ?
C42 C41 C40 108.8(2) . . ?
C46 C41 H41 109.5 . . ?
C42 C41 H41 109.5 . . ?
C40 C41 H41 109.5 . . ?
C43 C42 C41 109.7(2) . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 109.6(2) . . ?
C42 C43 C39 109.3(2) . . ?
C44 C43 C39 109.6(2) . . ?
C42 C43 H43 109.4 . . ?
C44 C43 H43 109.4 . . ?
C39 C43 H43 109.4 . . ?
C45 C44 C43 109.5(2) . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 109.9(2) . . ?
C46 C45 C38 109.5(2) . . ?
C44 C45 C38 109.3(2) . . ?
C46 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C38 C45 H45 109.4 . . ?
C45 C46 C41 109.1(2) . . ?
C45 C46 H46A 109.9 . . ?
C41 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
C41 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 110.8(2) . . ?
C54 C53 C51 111.3(2) . . ?
C52 C53 C51 110.1(2) . . ?
C54 C53 H53 108.2 . . ?
C52 C53 H53 108.2 . . ?
C51 C53 H53 108.2 . . ?
N5 C54 C55 107.3(2) . . ?
N5 C54 C53 123.3(2) . . ?
C55 C54 C53 129.3(2) . . ?
C54 C55 C56 106.3(2) . . ?
C54 C55 H55 126.9 . . ?
C56 C55 H55 126.9 . . ?
N6 C56 C55 110.3(2) . . ?
N6 C56 C57 121.9(2) . . ?
C55 C56 C57 127.7(2) . . ?
C56 C57 C58 110.1(2) . . ?
C56 C57 C59 110.3(2) . . ?
C58 C57 C59 108.5(3) . . ?
C56 C57 C60 112.6(2) . . ?
C58 C57 C60 108.1(3) . . ?
C59 C57 C60 107.1(3) . . ?
C57 C58 C63 111.8(3) . . ?
C57 C58 H58A 109.3 . . ?
C63 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C63 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C57 C59 C65 110.2(3) . . ?
C57 C59 H59A 109.6 . . ?
C65 C59 H59A 109.6 . . ?
C57 C59 H59B 109.6 . . ?
C65 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C57 C60 C61 111.3(3) . . ?
C57 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
C57 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C62 C61 C66 112.4(4) . . ?
C62 C61 C60 107.5(4) . . ?
C66 C61 C60 104.3(4) . . ?
C62 C61 H61 110.8 . . ?
C66 C61 H61 110.8 . . ?
C60 C61 H61 110.8 . . ?
C63 C62 C61 113.6(4) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 111.5(4) . . ?
C62 C63 C58 106.6(4) . . ?
C64 C63 C58 106.2(5) . . ?
C62 C63 H63 110.8 . . ?
C64 C63 H63 110.8 . . ?
C58 C63 H63 110.8 . . ?
C65 C64 C63 112.8(4) . . ?
C65 C64 H64A 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C66 111.9(4) . . ?
C64 C65 C59 107.5(4) . . ?
C66 C65 C59 106.9(4) . . ?
C64 C65 H65 110.2 . . ?
C66 C65 H65 110.2 . . ?
C59 C65 H65 110.2 . . ?
C65 C66 C61 111.2(4) . . ?
C65 C66 H66A 109.4 . . ?
C61 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C61 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
N5 B1 N3 111.6(2) . . ?
N5 B1 N1 106.69(19) . . ?
N3 B1 N1 108.27(19) . . ?
N5 B1 H1B1 111.8(13) . . ?
N3 B1 H1B1 108.6(13) . . ?
N1 B1 H1B1 109.9(13) . . ?
C14 N1 N2 110.39(19) . . ?
C14 N1 B1 130.8(2) . . ?
N2 N1 B1 118.73(19) . . ?
C14 N1 Ba1 92.94(14) . . ?
N2 N1 Ba1 76.56(12) . . ?
B1 N1 Ba1 101.11(13) . . ?
C16 N2 N1 105.80(19) . . ?
C16 N2 Ba1 92.04(14) . . ?
N1 N2 Ba1 75.43(12) . . ?
C34 N3 N4 109.78(19) . . ?
C34 N3 B1 130.1(2) . . ?
N4 N3 B1 120.11(19) . . ?
C36 N4 N3 106.49(19) . . ?
C36 N4 Ba1 137.74(15) . . ?
N3 N4 Ba1 114.30(13) . . ?
C54 N5 N6 109.9(2) . . ?
C54 N5 B1 130.3(2) . . ?
N6 N5 B1 119.67(19) . . ?
C56 N6 N5 106.1(2) . . ?
C56 N6 Ba1 134.27(16) . . ?
N5 N6 Ba1 111.89(13) . . ?
C7 Al1 C5 109.40(16) . . ?
C7 Al1 C1 108.60(17) . . ?
C5 Al1 C1 109.69(19) . . ?
C7 Al1 C3 105.15(15) . . ?
C5 Al1 C3 110.83(17) . . ?
C1 Al1 C3 113.00(13) . . ?
C7 Al1 Ba1 120.86(11) . . ?
C5 Al1 Ba1 129.74(11) . . ?
C1 Al1 Ba1 55.86(9) . . ?
C3 Al1 Ba1 57.15(9) . . ?
N4 Ba1 N6 65.83(6) . . ?
N4 Ba1 N1 64.95(6) . . ?
N6 Ba1 N1 65.28(6) . . ?
N4 Ba1 N2 90.65(6) . . ?
N6 Ba1 N2 64.27(6) . . ?
N1 Ba1 N2 28.01(6) . . ?
N4 Ba1 C1 130.58(10) . . ?
N6 Ba1 C1 122.72(8) . . ?
N1 Ba1 C1 163.66(9) . . ?
N2 Ba1 C1 138.47(10) . . ?
N4 Ba1 C3 101.78(8) . . ?
N6 Ba1 C3 167.24(7) . . ?
N1 Ba1 C3 107.52(7) . . ?
N2 Ba1 C3 114.80(7) . . ?
C1 Ba1 C3 67.16(9) . . ?
N4 Ba1 C16 105.70(6) . . ?
N6 Ba1 C16 88.63(6) . . ?
N1 Ba1 C16 41.57(6) . . ?
N2 Ba1 C16 24.76(6) . . ?
C1 Ba1 C16 122.13(10) . . ?
C3 Ba1 C16 92.11(8) . . ?
N4 Ba1 C14 69.46(6) . . ?
N6 Ba1 C14 89.89(6) . . ?
N1 Ba1 C14 25.05(6) . . ?
N2 Ba1 C14 43.03(6) . . ?
C1 Ba1 C14 145.66(8) . . ?
C3 Ba1 C14 82.47(7) . . ?
C16 Ba1 C14 40.49(6) . . ?
N4 Ba1 C15 93.23(6) . . ?
N6 Ba1 C15 102.49(6) . . ?
N1 Ba1 C15 40.22(6) . . ?
N2 Ba1 C15 41.05(6) . . ?
C1 Ba1 C15 125.47(9) . . ?
C3 Ba1 C15 74.20(8) . . ?
C16 Ba1 C15 24.20(6) . . ?
C14 Ba1 C15 23.92(6) . . ?
N4 Ba1 Al1 121.22(4) . . ?
N6 Ba1 Al1 155.56(4) . . ?
N1 Ba1 Al1 139.03(4) . . ?
N2 Ba1 Al1 134.17(4) . . ?
C1 Ba1 Al1 33.55(7) . . ?
C3 Ba1 Al1 33.62(6) . . ?
C16 Ba1 Al1 109.62(5) . . ?
C14 Ba1 Al1 114.55(5) . . ?
C15 Ba1 Al1 100.43(5) . . ?
N4 Ba1 H1A 116.8(7) . . ?
N6 Ba1 H1A 111.3(7) . . ?
N1 Ba1 H1A 175.6(7) . . ?
N2 Ba1 H1A 148.5(7) . . ?
C1 Ba1 H1A 16.4(7) . . ?
C3 Ba1 H1A 76.4(7) . . ?
C16 Ba1 H1A 137.4(7) . . ?
C14 Ba1 H1A 158.7(7) . . ?
C15 Ba1 H1A 141.5(7) . . ?
Al1 Ba1 H1A 44.3(7) . . ?
N4 Ba1 H3A 109.3(7) . . ?
N6 Ba1 H3A 160.4(7) . . ?
N1 Ba1 H3A 95.3(7) . . ?
N2 Ba1 H3A 97.6(7) . . ?
C1 Ba1 H3A 75.4(7) . . ?
C3 Ba1 H3A 18.2(7) . . ?
C16 Ba1 H3A 74.2(7) . . ?
C14 Ba1 H3A 71.0(7) . . ?
C15 Ba1 H3A 58.2(7) . . ?
Al1 Ba1 H3A 43.7(7) . . ?
H1A Ba1 H3A 88.0(10) . . ?
N4 Ba1 H1B 145.8(8) . . ?
N6 Ba1 H1B 115.9(8) . . ?
N1 Ba1 H1B 148.9(8) . . ?
N2 Ba1 H1B 121.8(8) . . ?
C1 Ba1 H1B 17.2(8) . . ?
C3 Ba1 H1B 75.9(8) . . ?
C16 Ba1 H1B 108.5(8) . . ?
C14 Ba1 H1B 141.6(8) . . ?
C15 Ba1 H1B 118.0(8) . . ?
Al1 Ba1 H1B 43.8(8) . . ?
H1A Ba1 H1B 29.0(9) . . ?
H3A Ba1 H1B 79.2(10) . . ?
N4 Ba1 H3B 83.0(8) . . ?
N6 Ba1 H3B 148.9(8) . . ?
N1 Ba1 H3B 101.7(7) . . ?
N2 Ba1 H3B 117.8(7) . . ?
C1 Ba1 H3B 77.9(8) . . ?
C3 Ba1 H3B 18.9(8) . . ?
C16 Ba1 H3B 99.6(7) . . ?
C14 Ba1 H3B 77.9(7) . . ?
C15 Ba1 H3B 77.5(7) . . ?
Al1 Ba1 H3B 46.3(8) . . ?
H1A Ba1 H3B 82.7(10) . . ?
H3A Ba1 H3B 32.6(9) . . ?
H1B Ba1 H3B 90.1(11) . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.061



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_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_G050
_database_code_depnum_ccdc_archive 'CCDC 1956786'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(TpAd,iPr)Ba(AlMe4)]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C104  H164  B2  N12  Al2  Ba2'
_chemical_formula_sum            'C52 H82 Al B Ba N6'
_chemical_formula_weight         966.36

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'
Al Al 0.0645 0.0514 '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                   12.2575(12)
_cell_length_b                   14.7303(14)
_cell_length_c                   15.1632(14)
_cell_angle_alpha                95.0710(10)
_cell_angle_beta                 93.004(2)
_cell_angle_gamma                95.7660(10)
_cell_volume                     2708.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7186
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.39

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.787
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_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            13413
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             9265
_reflns_number_gt                8022
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0552P)²+0.9725P] 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         9265
_refine_ls_number_parameters     587
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.1440(3) 0.4871(2) 0.0522(2) 0.0318(8) Uani 1 1 d . . . . .
C2 C 0.0153(3) 0.2985(2) -0.0320(3) 0.0362(8) Uani 1 1 d . . . . .
C3 C 0.2862(3) 0.3337(3) -0.0371(3) 0.0528(11) Uani 1 1 d . . . . .
H3A H 0.286840 0.298739 0.014942 0.079 Uiso 1 1 calc R U . . .
H3B H 0.347547 0.382358 -0.030333 0.079 Uiso 1 1 calc R U . . .
H3C H 0.293685 0.292692 -0.090488 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1338(3) 0.4478(3) -0.1629(3) 0.0387(9) Uani 1 1 d . . . . .
C11 C 0.5624(3) 0.6057(2) 0.3049(3) 0.0440(9) Uani 1 1 d . . . . .
H11A H 0.591831 0.559933 0.340027 0.066 Uiso 1 1 calc R U . . .
H11B H 0.615005 0.623704 0.261485 0.066 Uiso 1 1 calc R U . . .
H11C H 0.550164 0.659674 0.344304 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4702(3) 0.4776(2) 0.1983(2) 0.0419(9) Uani 1 1 d . . . . .
H12A H 0.501752 0.434075 0.234906 0.063 Uiso 1 1 calc R U . . .
H12B H 0.399134 0.449988 0.170526 0.063 Uiso 1 1 calc R U . . .
H12C H 0.520059 0.492884 0.152076 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4538(3) 0.5650(2) 0.2565(2) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.400871 0.548238 0.301947 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4052(2) 0.63294(19) 0.2015(2) 0.0228(6) Uani 1 1 d . . . . .
C15 C 0.4154(3) 0.6435(2) 0.1136(2) 0.0269(7) Uani 1 1 d . . . . .
H15 H 0.453304 0.607136 0.073079 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3593(3) 0.71826(19) 0.0950(2) 0.0231(6) Uani 1 1 d . . . . .
C17 C 0.3557(3) 0.7636(2) 0.0097(2) 0.0253(7) Uani 1 1 d . . . . .
C18 C 0.4687(3) 0.8157(2) 0.0008(2) 0.0296(7) Uani 1 1 d . . . . .
H18A H 0.486042 0.862540 0.051819 0.036 Uiso 1 1 calc R U . . .
H18B H 0.525578 0.772458 0.001415 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3296(4) 0.6915(2) -0.0704(2) 0.0443(10) Uani 1 1 d . . . . .
H19A H 0.256187 0.658099 -0.065958 0.053 Uiso 1 1 calc R U . . .
H19B H 0.384524 0.646515 -0.070557 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2701(3) 0.8330(2) 0.0091(2) 0.0333(8) Uani 1 1 d . . . . .
H20A H 0.286622 0.880110 0.060098 0.040 Uiso 1 1 calc R U . . .
H20B H 0.195993 0.801282 0.014834 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2723(3) 0.8791(2) -0.0784(2) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.216106 0.923828 -0.078507 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2453(4) 0.8069(3) -0.1562(3) 0.0552(12) Uani 1 1 d . . . . .
H22A H 0.244353 0.836497 -0.212367 0.066 Uiso 1 1 calc R U . . .
H22B H 0.171652 0.774201 -0.151060 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3319(4) 0.7387(2) -0.1572(2) 0.0551(13) Uani 1 1 d . . . . .
H23 H 0.315000 0.691571 -0.209067 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4454(4) 0.7895(3) -0.1640(2) 0.0507(11) Uani 1 1 d . . . . .
H24A H 0.501508 0.745699 -0.164133 0.061 Uiso 1 1 calc R U . . .
H24B H 0.447519 0.818980 -0.220201 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4706(3) 0.8622(2) -0.0857(2) 0.0360(8) Uani 1 1 d . . . . .
H25 H 0.544786 0.895698 -0.090409 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3841(3) 0.9293(2) -0.0863(2) 0.0379(9) Uani 1 1 d . . . . .
H26A H 0.400773 0.977325 -0.036174 0.045 Uiso 1 1 calc R U . . .
H26B H 0.385031 0.959347 -0.142170 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4032(3) 1.0448(3) 0.4210(3) 0.0465(10) Uani 1 1 d . . . . .
H31A H 0.479503 1.072701 0.429789 0.070 Uiso 1 1 calc R U . . .
H31B H 0.359169 1.085233 0.389622 0.070 Uiso 1 1 calc R U . . .
H31C H 0.373609 1.035884 0.478759 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4512(3) 0.9619(3) 0.2785(3) 0.0452(9) Uani 1 1 d . . . . .
H32A H 0.526591 0.991457 0.289602 0.068 Uiso 1 1 calc R U . . .
H32B H 0.452371 0.901156 0.246766 0.068 Uiso 1 1 calc R U . . .
H32C H 0.408432 0.999476 0.242578 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3992(3) 0.9521(2) 0.3661(2) 0.0293(7) Uani 1 1 d . . . . .
H33 H 0.442602 0.911590 0.400429 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2839(3) 0.9071(2) 0.35112(19) 0.0250(7) Uani 1 1 d . . . . .
C35 C 0.1873(3) 0.9473(2) 0.3460(2) 0.0272(7) Uani 1 1 d . . . . .
H35 H 0.179147 1.010892 0.354692 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1038(3) 0.8757(2) 0.32531(19) 0.0233(6) Uani 1 1 d . . . . .
C37 C -0.0181(3) 0.8830(2) 0.3172(2) 0.0245(7) Uani 1 1 d . . . . .
C38 C -0.0558(3) 0.9126(3) 0.4083(2) 0.0401(9) Uani 1 1 d . . . . .
H38A H -0.013562 0.971271 0.431949 0.048 Uiso 1 1 calc R U . . .
H38B H -0.041339 0.865952 0.449392 0.048 Uiso 1 1 calc R U . . .
C39 C -0.0428(3) 0.9564(3) 0.2549(3) 0.0435(9) Uani 1 1 d . . . . .
H39A H -0.000889 1.015615 0.277314 0.052 Uiso 1 1 calc R U . . .
H39B H -0.018862 0.938415 0.195037 0.052 Uiso 1 1 calc R U . . .
C40 C -0.0851(3) 0.7929(2) 0.2808(2) 0.0317(8) Uani 1 1 d . . . . .
H40A H -0.070844 0.744489 0.319946 0.038 Uiso 1 1 calc R U . . .
H40B H -0.061767 0.773692 0.221053 0.038 Uiso 1 1 calc R U . . .
C41 C -0.2086(3) 0.8039(2) 0.2751(2) 0.0367(8) Uani 1 1 d . . . . .
H41 H -0.250957 0.744353 0.251596 0.044 Uiso 1 1 calc R U . . .
C42 C -0.2437(3) 0.8328(3) 0.3669(3) 0.0505(10) Uani 1 1 d . . . . .
H42A H -0.229826 0.785229 0.407201 0.061 Uiso 1 1 calc R U . . .
H42B H -0.323336 0.839293 0.364077 0.061 Uiso 1 1 calc R U . . .
C43 C -0.1790(3) 0.9243(4) 0.4030(3) 0.0599(13) Uani 1 1 d . . . . .
H43 H -0.202528 0.943421 0.463378 0.072 Uiso 1 1 calc R U . . .
C44 C -0.1995(4) 0.9971(3) 0.3413(4) 0.0727(16) Uani 1 1 d . . . . .
H44A H -0.157235 1.056001 0.364350 0.087 Uiso 1 1 calc R U . . .
H44B H -0.278518 1.006238 0.338104 0.087 Uiso 1 1 calc R U . . .
C45 C -0.1645(4) 0.9674(3) 0.2489(3) 0.0570(12) Uani 1 1 d . . . . .
H45 H -0.178748 1.015277 0.208131 0.068 Uiso 1 1 calc R U . . .
C46 C -0.2302(3) 0.8770(3) 0.2139(3) 0.0494(10) Uani 1 1 d . . . . .
H46A H -0.309585 0.884761 0.210369 0.059 Uiso 1 1 calc R U . . .
H46B H -0.208863 0.857933 0.153543 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3406(3) 0.7791(3) 0.5699(2) 0.0442(9) Uani 1 1 d . . . . .
H51A H 0.390781 0.821600 0.610236 0.066 Uiso 1 1 calc R U . . .
H51B H 0.309441 0.812463 0.523110 0.066 Uiso 1 1 calc R U . . .
H51C H 0.281153 0.751835 0.603070 0.066 Uiso 1 1 calc R U . . .
C52 C 0.4574(4) 0.6534(3) 0.5998(3) 0.0518(11) Uani 1 1 d . . . . .
H52A H 0.506510 0.697427 0.639515 0.078 Uiso 1 1 calc R U . . .
H52B H 0.400513 0.623785 0.633950 0.078 Uiso 1 1 calc R U . . .
H52C H 0.499713 0.606855 0.572042 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4034(3) 0.7034(2) 0.5281(2) 0.0338(8) Uani 1 1 d . . . . .
H53 H 0.462339 0.732225 0.493208 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3271(3) 0.6375(2) 0.4658(2) 0.0268(7) Uani 1 1 d . . . . .
C55 C 0.2778(3) 0.5524(2) 0.4783(2) 0.0327(8) Uani 1 1 d . . . . .
H55 H 0.288018 0.519520 0.528741 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2095(3) 0.5234(2) 0.4023(2) 0.0272(7) Uani 1 1 d . . . . .
C57 C 0.1443(3) 0.4315(2) 0.3774(2) 0.0331(8) Uani 1 1 d . . . . .
C58 C 0.0966(4) 0.3924(3) 0.4594(3) 0.0625(14) Uani 1 1 d . . . . .
H58A H 0.048589 0.435314 0.487424 0.075 Uiso 1 1 calc R U . . .
H58B H 0.156903 0.384687 0.503255 0.075 Uiso 1 1 calc R U . . .
C59 C 0.2196(3) 0.3639(2) 0.3392(3) 0.0422(9) Uani 1 1 d . . . . .
H59A H 0.280027 0.358308 0.383682 0.051 Uiso 1 1 calc R U . . .
H59B H 0.252431 0.387160 0.286206 0.051 Uiso 1 1 calc R U . . .
C60 C 0.0519(4) 0.4380(3) 0.3085(4) 0.0715(16) Uani 1 1 d . . . . .
H60A H 0.082463 0.463010 0.255426 0.086 Uiso 1 1 calc R U . . .
H60B H 0.000687 0.480250 0.332854 0.086 Uiso 1 1 calc R U . . .
C61 C -0.0107(5) 0.3431(3) 0.2819(5) 0.095(2) Uani 1 1 d . . . . .
H61 H -0.070704 0.349281 0.236279 0.114 Uiso 1 1 calc R U . . .
C62 C -0.0599(4) 0.3087(3) 0.3601(6) 0.110(3) Uani 1 1 d . . . . .
H62A H -0.103325 0.248820 0.342917 0.132 Uiso 1 1 calc R U . . .
H62B H -0.110153 0.351997 0.384030 0.132 Uiso 1 1 calc R U . . .
C63 C 0.0288(5) 0.2977(3) 0.4311(4) 0.0756(17) Uani 1 1 d . . . . .
H63 H -0.005447 0.273069 0.483756 0.091 Uiso 1 1 calc R U . . .
C64 C 0.1097(4) 0.2326(2) 0.3941(3) 0.0477(10) Uani 1 1 d . . . . .
H64A H 0.170061 0.228984 0.439308 0.057 Uiso 1 1 calc R U . . .
H64B H 0.071337 0.170336 0.379227 0.057 Uiso 1 1 calc R U . . .
C65 C 0.1553(3) 0.2682(2) 0.3131(3) 0.0439(9) Uani 1 1 d . . . . .
H65 H 0.205896 0.225232 0.287243 0.053 Uiso 1 1 calc R U . . .
C66 C 0.0629(5) 0.2787(3) 0.2442(3) 0.0689(15) Uani 1 1 d . . . . .
H66A H 0.094411 0.301919 0.190689 0.083 Uiso 1 1 calc R U . . .
H66B H 0.020753 0.218319 0.226518 0.083 Uiso 1 1 calc R U . . .
B1 B 0.3337(3) 0.7383(2) 0.3324(2) 0.0238(7) Uani 1 1 d . . . . .
H1B1 H 0.411701 0.768833 0.370162 0.029 Uiso 1 1 calc R U . . .
N1 N 0.3428(2) 0.69882(16) 0.23413(16) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.3141(2) 0.75210(16) 0.16706(16) 0.0231(5) Uani 1 1 d . . . . .
N3 N 0.2579(2) 0.81522(16) 0.33545(16) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.1459(2) 0.79480(16) 0.31847(16) 0.0227(5) Uani 1 1 d . . . . .
N5 N 0.2902(2) 0.65866(16) 0.38511(16) 0.0231(5) Uani 1 1 d . . . . .
N6 N 0.2159(2) 0.58802(16) 0.34567(16) 0.0241(6) Uani 1 1 d . . . . .
Al1 Al 0.14634(8) 0.38863(7) -0.04818(7) 0.0297(2) Uani 1 1 d D . . . .
Ba1 Ba 0.10924(2) 0.64561(2) 0.19542(2) 0.02544(8) Uani 1 1 d . . . . .
H1C H 0.071(3) 0.502(3) 0.057(3) 0.053(12) Uiso 1 1 d D . . . .
H1A H 0.192(3) 0.532(3) 0.043(3) 0.049(12) Uiso 1 1 d D . . . .
H1B H 0.160(4) 0.461(3) 0.109(3) 0.092(18) Uiso 1 1 d D . . . .
H4C H 0.213(3) 0.489(2) -0.168(2) 0.069(14) Uiso 1 1 d D . . . .
H2C H 0.038(4) 0.274(3) 0.020(3) 0.056(12) Uiso 1 1 d . . . . .
H2B H -0.010(3) 0.244(3) -0.076(3) 0.049(11) Uiso 1 1 d . . . . .
H4B H 0.131(3) 0.407(2) -0.2156(17) 0.051(11) Uiso 1 1 d D . . . .
H2A H -0.052(4) 0.323(3) -0.018(3) 0.054(12) Uiso 1 1 d . . . . .
H4A H 0.085(3) 0.492(2) -0.165(2) 0.081(16) Uiso 1 1 d 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 Al1 2.011(4) . ?
C1 H1C 0.95(4) . ?
C1 H1A 0.86(4) . ?
C1 H1B 0.99(4) . ?
C2 Al1 2.018(4) . ?
C2 Ba1 3.060(4) 2_565 ?
C2 H2C 0.94(4) . ?
C2 H2B 1.01(4) . ?
C2 H2A 0.97(5) . ?
C3 Al1 1.974(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Al1 2.019(4) . ?
C4 Ba1 3.149(4) 2_565 ?
C4 H4C 1.10(3) . ?
C4 H4B 0.95(3) . ?
C4 H4A 0.93(3) . ?
C11 C13 1.527(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.506(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.366(4) . ?
C14 N1 1.369(4) . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C16 N2 1.331(4) . ?
C16 C17 1.508(4) . ?
C17 C18 1.533(5) . ?
C17 C20 1.537(4) . ?
C17 C19 1.540(4) . ?
C18 C25 1.532(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.542(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.507(5) . ?
C21 C22 1.517(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.533(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C33 1.530(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.515(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.498(4) . ?
C33 H33 1.0000 . ?
C34 N3 1.356(4) . ?
C34 C35 1.377(4) . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 N4 1.344(4) . ?
C36 C37 1.508(4) . ?
C37 C38 1.520(5) . ?
C37 C40 1.531(4) . ?
C37 C39 1.539(4) . ?
C38 C43 1.536(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C45 1.516(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.538(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(5) . ?
C41 C46 1.516(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.534(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(7) . ?
C43 H43 1.0000 . ?
C44 C45 1.526(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.523(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C53 1.529(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.525(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.508(4) . ?
C53 H53 1.0000 . ?
C54 N5 1.355(4) . ?
C54 C55 1.369(4) . ?
C55 C56 1.397(5) . ?
C55 H55 0.9500 . ?
C56 N6 1.336(4) . ?
C56 C57 1.508(4) . ?
C57 C60 1.517(5) . ?
C57 C59 1.522(5) . ?
C57 C58 1.535(5) . ?
C58 C63 1.563(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C65 1.552(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.534(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.464(10) . ?
C61 C66 1.474(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.521(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.540(6) . ?
C63 H63 1.0000 . ?
C64 C65 1.491(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.530(6) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
B1 N3 1.535(4) . ?
B1 N5 1.545(4) . ?
B1 N1 1.564(4) . ?
B1 Ba1 3.449(4) . ?
B1 H1B1 1.1200 . ?
N1 N2 1.390(3) . ?
N1 Ba1 2.907(3) . ?
N2 Ba1 2.897(3) . ?
N3 N4 1.380(3) . ?
N4 Ba1 2.739(2) . ?
N5 N6 1.382(3) . ?
N6 Ba1 2.806(2) . ?
Al1 Ba1 3.7153(10) 2_565 ?
Ba1 H1C 2.83(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
Al1 C1 H1C 109(2) . . ?
Al1 C1 H1A 108(3) . . ?
H1C C1 H1A 115(3) . . ?
Al1 C1 H1B 109(3) . . ?
H1C C1 H1B 104(3) . . ?
H1A C1 H1B 112(3) . . ?
Al1 C2 Ba1 91.69(14) . 2_565 ?
Al1 C2 H2C 101(3) . . ?
Ba1 C2 H2C 167(3) 2_565 . ?
Al1 C2 H2B 123(2) . . ?
Ba1 C2 H2B 68(2) 2_565 . ?
H2C C2 H2B 105(3) . . ?
Al1 C2 H2A 118(2) . . ?
Ba1 C2 H2A 68(2) 2_565 . ?
H2C C2 H2A 104(4) . . ?
H2B C2 H2A 103(3) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C4 Ba1 89.16(14) . 2_565 ?
Al1 C4 H4C 106.4(17) . . ?
Ba1 C4 H4C 164.5(18) 2_565 . ?
Al1 C4 H4B 115.5(19) . . ?
Ba1 C4 H4B 73(2) 2_565 . ?
H4C C4 H4B 101(2) . . ?
Al1 C4 H4A 116(2) . . ?
Ba1 C4 H4A 69(3) 2_565 . ?
H4C C4 H4A 102(2) . . ?
H4B C4 H4A 113(3) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 111.5(3) . . ?
C14 C13 C12 110.4(3) . . ?
C11 C13 C12 110.2(3) . . ?
C14 C13 H13 108.2 . . ?
C11 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
C15 C14 N1 107.2(3) . . ?
C15 C14 C13 128.6(3) . . ?
N1 C14 C13 124.2(3) . . ?
C14 C15 C16 106.6(3) . . ?
C14 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
N2 C16 C15 110.6(3) . . ?
N2 C16 C17 121.9(3) . . ?
C15 C16 C17 127.3(3) . . ?
C16 C17 C18 108.3(2) . . ?
C16 C17 C20 111.8(3) . . ?
C18 C17 C20 107.9(2) . . ?
C16 C17 C19 110.6(2) . . ?
C18 C17 C19 108.9(3) . . ?
C20 C17 C19 109.2(3) . . ?
C25 C18 C17 110.7(3) . . ?
C25 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C25 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C19 C23 109.9(3) . . ?
C17 C19 H19A 109.7 . . ?
C23 C19 H19A 109.7 . . ?
C17 C19 H19B 109.7 . . ?
C23 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C17 C20 C21 109.5(3) . . ?
C17 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 109.9(3) . . ?
C26 C21 C20 109.9(3) . . ?
C22 C21 C20 109.6(3) . . ?
C26 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C20 C21 H21 109.1 . . ?
C21 C22 C23 109.5(3) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 109.6(3) . . ?
C24 C23 C19 109.5(3) . . ?
C22 C23 C19 108.9(4) . . ?
C24 C23 H23 109.6 . . ?
C22 C23 H23 109.6 . . ?
C19 C23 H23 109.6 . . ?
C25 C24 C23 109.7(3) . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 109.3(3) . . ?
C26 C25 C18 109.6(3) . . ?
C24 C25 C18 109.2(3) . . ?
C26 C25 H25 109.6 . . ?
C24 C25 H25 109.6 . . ?
C18 C25 H25 109.6 . . ?
C21 C26 C25 109.7(3) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C32 110.6(3) . . ?
C34 C33 C31 111.2(3) . . ?
C32 C33 C31 111.3(3) . . ?
C34 C33 H33 107.9 . . ?
C32 C33 H33 107.9 . . ?
C31 C33 H33 107.9 . . ?
N3 C34 C35 107.5(3) . . ?
N3 C34 C33 123.7(3) . . ?
C35 C34 C33 128.8(3) . . ?
C34 C35 C36 106.1(3) . . ?
C34 C35 H35 127.0 . . ?
C36 C35 H35 127.0 . . ?
N4 C36 C35 110.4(3) . . ?
N4 C36 C37 122.5(3) . . ?
C35 C36 C37 127.0(3) . . ?
C36 C37 C38 108.7(3) . . ?
C36 C37 C40 113.0(2) . . ?
C38 C37 C40 109.0(3) . . ?
C36 C37 C39 110.0(3) . . ?
C38 C37 C39 108.2(3) . . ?
C40 C37 C39 107.9(3) . . ?
C37 C38 C43 110.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C43 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C43 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C45 C39 C37 110.7(3) . . ?
C45 C39 H39A 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C45 C39 H39B 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C37 C40 C41 110.8(3) . . ?
C37 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C46 109.3(3) . . ?
C42 C41 C40 109.1(3) . . ?
C46 C41 C40 109.3(3) . . ?
C42 C41 H41 109.7 . . ?
C46 C41 H41 109.7 . . ?
C40 C41 H41 109.7 . . ?
C41 C42 C43 109.7(3) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 109.9(3) . . ?
C44 C43 C38 108.9(4) . . ?
C42 C43 C38 109.0(3) . . ?
C44 C43 H43 109.7 . . ?
C42 C43 H43 109.7 . . ?
C38 C43 H43 109.7 . . ?
C43 C44 C45 109.6(3) . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C39 C45 C46 110.2(3) . . ?
C39 C45 C44 108.9(3) . . ?
C46 C45 C44 109.3(4) . . ?
C39 C45 H45 109.5 . . ?
C46 C45 H45 109.5 . . ?
C44 C45 H45 109.5 . . ?
C41 C46 C45 109.8(3) . . ?
C41 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 110.8(3) . . ?
C54 C53 C51 110.1(3) . . ?
C52 C53 C51 110.5(3) . . ?
C54 C53 H53 108.5 . . ?
C52 C53 H53 108.5 . . ?
C51 C53 H53 108.5 . . ?
N5 C54 C55 107.7(3) . . ?
N5 C54 C53 122.6(3) . . ?
C55 C54 C53 129.7(3) . . ?
C54 C55 C56 106.5(3) . . ?
C54 C55 H55 126.8 . . ?
C56 C55 H55 126.8 . . ?
N6 C56 C55 109.8(3) . . ?
N6 C56 C57 121.3(3) . . ?
C55 C56 C57 128.7(3) . . ?
C56 C57 C60 111.5(3) . . ?
C56 C57 C59 109.5(3) . . ?
C60 C57 C59 108.4(3) . . ?
C56 C57 C58 110.8(3) . . ?
C60 C57 C58 109.4(4) . . ?
C59 C57 C58 107.1(3) . . ?
C57 C58 C63 109.5(4) . . ?
C57 C58 H58A 109.8 . . ?
C63 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C63 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C57 C59 C65 111.0(3) . . ?
C57 C59 H59A 109.4 . . ?
C65 C59 H59A 109.4 . . ?
C57 C59 H59B 109.4 . . ?
C65 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C57 C60 C61 110.4(3) . . ?
C57 C60 H60A 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C57 C60 H60B 109.6 . . ?
C61 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C66 110.4(4) . . ?
C62 C61 C60 109.0(6) . . ?
C66 C61 C60 111.0(5) . . ?
C62 C61 H61 108.8 . . ?
C66 C61 H61 108.8 . . ?
C60 C61 H61 108.8 . . ?
C61 C62 C63 110.5(4) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 110.2(4) . . ?
C62 C63 C58 109.7(4) . . ?
C64 C63 C58 107.0(4) . . ?
C62 C63 H63 110.0 . . ?
C64 C63 H63 110.0 . . ?
C58 C63 H63 110.0 . . ?
C65 C64 C63 108.9(3) . . ?
C65 C64 H64A 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C65 C64 H64B 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C64 C65 C66 110.7(4) . . ?
C64 C65 C59 108.8(3) . . ?
C66 C65 C59 108.4(3) . . ?
C64 C65 H65 109.6 . . ?
C66 C65 H65 109.6 . . ?
C59 C65 H65 109.6 . . ?
C61 C66 C65 109.6(4) . . ?
C61 C66 H66A 109.8 . . ?
C65 C66 H66A 109.8 . . ?
C61 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
N3 B1 N5 111.8(3) . . ?
N3 B1 N1 110.0(2) . . ?
N5 B1 N1 108.0(2) . . ?
N3 B1 Ba1 76.68(16) . . ?
N5 B1 Ba1 79.71(16) . . ?
N1 B1 Ba1 56.90(14) . . ?
N3 B1 H1B1 105.3 . . ?
N5 B1 H1B1 104.7 . . ?
N1 B1 H1B1 117.1 . . ?
Ba1 B1 H1B1 173.8 . . ?
C14 N1 N2 109.8(2) . . ?
C14 N1 B1 129.1(2) . . ?
N2 N1 B1 117.9(2) . . ?
C14 N1 Ba1 112.01(18) . . ?
N2 N1 Ba1 75.75(15) . . ?
B1 N1 Ba1 96.30(17) . . ?
C16 N2 N1 105.8(2) . . ?
C16 N2 Ba1 111.38(18) . . ?
N1 N2 Ba1 76.53(15) . . ?
C34 N3 N4 110.3(2) . . ?
C34 N3 B1 129.3(3) . . ?
N4 N3 B1 120.3(2) . . ?
C36 N4 N3 105.7(2) . . ?
C36 N4 Ba1 132.20(19) . . ?
N3 N4 Ba1 108.54(16) . . ?
C54 N5 N6 109.7(2) . . ?
C54 N5 B1 128.5(3) . . ?
N6 N5 B1 121.0(2) . . ?
C56 N6 N5 106.4(2) . . ?
C56 N6 Ba1 142.7(2) . . ?
N5 N6 Ba1 109.52(16) . . ?
C3 Al1 C1 108.66(16) . . ?
C3 Al1 C2 112.30(19) . . ?
C1 Al1 C2 104.25(16) . . ?
C3 Al1 C4 110.59(18) . . ?
C1 Al1 C4 107.79(15) . . ?
C2 Al1 C4 112.88(16) . . ?
C3 Al1 Ba1 137.77(12) . 2_565 ?
C1 Al1 Ba1 113.53(11) . 2_565 ?
C2 Al1 Ba1 55.42(11) . 2_565 ?
C4 Al1 Ba1 57.93(11) . 2_565 ?
N4 Ba1 N6 73.05(7) . . ?
N4 Ba1 N2 69.81(7) . . ?
N6 Ba1 N2 87.44(7) . . ?
N4 Ba1 N1 68.63(7) . . ?
N6 Ba1 N1 60.13(7) . . ?
N2 Ba1 N1 27.72(6) . . ?
N4 Ba1 C2 108.42(9) . 2_565 ?
N6 Ba1 C2 177.45(9) . 2_565 ?
N2 Ba1 C2 95.02(9) . 2_565 ?
N1 Ba1 C2 122.26(9) . 2_565 ?
N4 Ba1 C4 117.16(9) . 2_565 ?
N6 Ba1 C4 111.91(9) . 2_565 ?
N2 Ba1 C4 160.48(9) . 2_565 ?
N1 Ba1 C4 169.43(8) . 2_565 ?
C2 Ba1 C4 65.61(10) 2_565 2_565 ?
N4 Ba1 B1 46.54(8) . . ?
N6 Ba1 B1 46.70(7) . . ?
N2 Ba1 B1 46.05(7) . . ?
N1 Ba1 B1 26.80(8) . . ?
C2 Ba1 B1 135.82(9) 2_565 . ?
C4 Ba1 B1 152.18(9) 2_565 . ?
N4 Ba1 Al1 120.03(5) . 2_565 ?
N6 Ba1 Al1 144.59(5) . 2_565 ?
N2 Ba1 Al1 127.57(5) . 2_565 ?
N1 Ba1 Al1 153.58(5) . 2_565 ?
C2 Ba1 Al1 32.89(7) 2_565 2_565 ?
C4 Ba1 Al1 32.92(7) 2_565 2_565 ?
B1 Ba1 Al1 164.57(6) . 2_565 ?
N4 Ba1 H1C 175.0(7) . . ?
N6 Ba1 H1C 111.5(7) . . ?
N2 Ba1 H1C 107.7(8) . . ?
N1 Ba1 H1C 111.4(8) . . ?
C2 Ba1 H1C 67.1(7) 2_565 . ?
C4 Ba1 H1C 63.7(8) 2_565 . ?
B1 Ba1 H1C 134.9(8) . . ?
Al1 Ba1 H1C 57.6(8) 2_565 . ?

_refine_diff_density_max         1.500
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.081

_vrf_PLAT780_G050                
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: For clarity of the structure, we  did not change the current connected mode.
;

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