#------------------------------------------------------------------------------
#$Date: 2023-10-20 23:58:09 +0200 (Fri 20 de Oct de 2023) $
#$Revision: 287057 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/22/7132239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132239
loop_
_publ_author_name
'Sikligar, Kanishka'
'Kelley, Steven Paul'
'Baker, Gary A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Hierarchical 2D honeycomb-like network from barium-seamed nanocapsules
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03374K
_journal_year                    2023
_chemical_formula_moiety
'(C542 H719 Ba16 N21 O131), 23(H2 O), 26.5(C3 H7 N O)'
_chemical_formula_sum            'C621.5 H950.5 Ba16 N44.5 O180.5'
_chemical_formula_weight         14131.15
_chemical_properties_physical    Moisture-sensitive,Efflorescent
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   33.701(4)
_cell_length_b                   33.701(4)
_cell_length_c                   106.519(12)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.37
_cell_volume                     104772(2)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1900
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       106
_diffrn_reflns_limit_l_min       -106
_diffrn_reflns_number            255726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.923
_diffrn_reflns_theta_max         20.923
_diffrn_reflns_theta_min         1.035
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       tablet
_exptl_crystal_F_000             43986
_exptl_crystal_recrystallization_method 'Spontaneously from reaction mixture'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     1681
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1476P)²+5662.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7126
_reflns_number_total             12371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03374k2.cif
_cod_data_source_block           s1_sq
_cod_original_cell_volume        104770(25)
_cod_original_formula_sum        'C621.50 H950.50 Ba16 N44.50 O180.50'
_cod_database_code               7132239
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.59372(4) 0.78628(4) 0.57807(2) 0.0814(5) Uani 1 1 d . . . . .
Ba2 Ba 0.333333 0.666667 0.47466(3) 0.1469(13) Uani 1 3 d S T P . .
Ba3 Ba 0.45577(14) 0.54583(12) 0.52629(3) 0.1063(17) Uani 0.651(9) 1 d . . P A 1
Ba3' Ba 0.4319(3) 0.55779(17) 0.52986(7) 0.105(3) Uani 0.349(9) 1 d . . P A 2
Ba4 Ba 0.333333 0.666667 0.61374(4) 0.0773(18) Uani 0.645(9) 3 d S T P B 1
Ba4' Ba 0.333333 0.666667 0.62758(12) 0.134(5) Uani 0.355(9) 3 d S T P B 2
O1 O 0.6112(4) 0.8171(4) 0.55296(12) 0.075(3) Uani 1 1 d D . . . .
O2 O 0.5781(4) 0.7282(4) 0.55657(12) 0.079(3) Uani 1 1 d D . . . .
O3 O 0.5727(4) 0.6717(4) 0.53685(13) 0.089(4) Uani 1 1 d D . . . .
O4 O 0.5249(5) 0.6254(6) 0.51958(14) 0.117(5) Uani 1 1 d D . . . .
O5 O 0.4500(5) 0.5926(5) 0.50531(15) 0.130(6) Uani 1 1 d D . . . .
O6 O 0.4483(6) 0.6362(6) 0.48351(15) 0.139(6) Uani 1 1 d D . . . .
O7 O 0.4287(7) 0.6968(7) 0.47682(16) 0.139(6) Uani 1 1 d D . . . .
O8 O 0.4028(6) 0.7564(6) 0.48409(15) 0.127(5) Uani 1 1 d D . . . .
O9 O 0.4663(6) 0.8442(6) 0.49170(16) 0.134(6) Uani 1 1 d D . . . .
O10 O 0.5039(5) 0.8835(6) 0.51078(14) 0.119(5) Uani 1 1 d D . . . .
O11 O 0.5174(6) 0.8819(7) 0.53525(14) 0.141(7) Uani 1 1 d D . . . .
O12 O 0.5925(7) 0.8786(7) 0.54520(15) 0.142(7) Uani 1 1 d D . . . .
O13 O 0.5692(4) 0.6979(4) 0.58418(12) 0.078(3) Uani 1 1 d D . . . .
O14 O 0.5323(4) 0.7363(4) 0.59852(13) 0.084(4) Uani 1 1 d D . . . .
O15 O 0.4795(5) 0.6939(5) 0.61913(14) 0.100(4) Uani 1 1 d D . . . .
O16 O 0.3946(5) 0.6325(4) 0.62532(15) 0.108(5) Uani 1 1 d D . . . .
O17 O 0.3086(5) 0.5754(5) 0.61851(15) 0.106(5) Uani 1 1 d D . . . .
O18 O 0.2798(4) 0.4880(4) 0.61136(12) 0.084(4) Uani 1 1 d D . . . .
O19 O 0.2709(4) 0.4390(4) 0.59328(12) 0.085(4) Uani 1 1 d D . . . .
O20 O 0.2819(4) 0.4390(5) 0.56859(13) 0.101(5) Uani 1 1 d D . . . .
O21 O 0.3615(4) 0.4478(5) 0.55843(12) 0.087(4) Uani 1 1 d D . . . .
O22 O 0.4420(4) 0.5101(4) 0.55080(12) 0.089(4) Uani 1 1 d D . . . .
O23 O 0.5019(4) 0.5985(4) 0.54752(12) 0.088(4) Uani 1 1 d D . . . .
O24 O 0.5591(4) 0.6504(4) 0.56653(12) 0.082(4) Uani 1 1 d D . . . .
O25 O 0.6525(5) 0.7905(5) 0.59646(16) 0.106(5) Uani 1 1 d D . . . .
O26 O 0.6646(18) 0.8716(11) 0.5867(2) 0.079(10) Uani 0.5 1 d DG . P C -1
N2 N 0.6659(10) 0.9342(7) 0.5885(2) 0.081(10) Uiso 0.5 1 d DG . P C -1
C85 C 0.6659(14) 0.9208(10) 0.60143(17) 0.099(14) Uiso 0.5 1 d G . P C -1
H85A H 0.664656 0.891163 0.601666 0.149 Uiso 0.5 1 calc R U P C -1
H85B H 0.693857 0.943976 0.605609 0.149 Uiso 0.5 1 calc R U P C -1
H85C H 0.639064 0.918311 0.605771 0.149 Uiso 0.5 1 calc R U P C -1
C86 C 0.668(2) 0.9774(12) 0.5862(4) 0.17(2) Uiso 0.5 1 d G . P C -1
H86A H 0.667463 0.982176 0.577100 0.261 Uiso 0.5 1 calc R U P C -1
H86B H 0.640866 0.976727 0.590002 0.261 Uiso 0.5 1 calc R U P C -1
H86C H 0.695659 1.002392 0.589840 0.261 Uiso 0.5 1 calc R U P C -1
O27 O 0.5318(14) 0.5338(14) 0.5315(4) 0.181(11) Uani 0.651(9) 1 d D . P . .
O28 O 0.3801(9) 0.6516(9) 0.5965(2) 0.193(9) Uani 1 1 d . . . . .
O29 O 0.2621(12) 0.6429(11) 0.4549(2) 0.272(15) Uani 1 1 d . . . . .
O30 O 0.333333 0.666667 0.4940(5) 0.201(13) Uani 1 3 d S T P . .
O31 O 0.4364(14) 0.4504(13) 0.5240(4) 0.203(13) Uani 0.651(9) 1 d . . P . .
N1 N 0.6399(6) 0.7342(7) 0.6106(2) 0.133(8) Uani 1 1 d D . . . .
N3 N 0.5862(15) 0.5631(16) 0.5483(6) 0.23(2) Uani 0.651(9) 1 d D . P . .
N4 N 0.3858(9) 0.5909(10) 0.5876(3) 0.174(10) Uani 1 1 d D . . . .
C1 C 0.6134(6) 0.7926(5) 0.54310(15) 0.074(5) Uani 1 1 d D . . . .
C2 C 0.5938(6) 0.7457(5) 0.54487(15) 0.074(4) Uani 1 1 d D . . . .
C3 C 0.5932(6) 0.7178(5) 0.53514(16) 0.083(5) Uani 1 1 d D . . . .
C4 C 0.6115(6) 0.7361(7) 0.52340(18) 0.087(5) Uani 1 1 d D . . . .
C5 C 0.6302(7) 0.7831(6) 0.5220(2) 0.097(6) Uani 1 1 d D . . . .
H5 H 0.642390 0.796204 0.514023 0.116 Uiso 1 1 calc R U . . .
C6 C 0.6322(7) 0.8120(7) 0.53149(16) 0.091(5) Uani 1 1 d D . . . .
C7 C 0.6514(8) 0.8629(8) 0.5294(2) 0.111(6) Uani 1 1 d . . . . .
H7 H 0.659262 0.877378 0.537870 0.133 Uiso 1 1 calc R U . . .
C8 C 0.6141(7) 0.8722(7) 0.52410(19) 0.098(6) Uani 1 1 d D . . . .
C9 C 0.5847(7) 0.8766(8) 0.53267(17) 0.101(6) Uani 1 1 d D . . . .
C10 C 0.5489(7) 0.8806(9) 0.52747(17) 0.110(7) Uani 1 1 d D . . . .
C11 C 0.5410(7) 0.8797(8) 0.51467(17) 0.099(6) Uani 1 1 d D . . . .
C12 C 0.5705(7) 0.8755(8) 0.50622(19) 0.106(6) Uani 1 1 d D . . . .
C13 C 0.6055(7) 0.8706(7) 0.51139(19) 0.100(6) Uani 1 1 d D . . . .
H13 H 0.624791 0.865877 0.505836 0.120 Uiso 1 1 calc R U . . .
C14 C 0.5614(9) 0.8749(9) 0.4920(2) 0.116(6) Uani 1 1 d . . . . .
H14 H 0.547842 0.895034 0.490727 0.140 Uiso 1 1 calc R U . . .
C15 C 0.5270(8) 0.8288(8) 0.48745(19) 0.106(6) Uani 1 1 d D . . . .
C16 C 0.4806(8) 0.8153(7) 0.4875(2) 0.111(6) Uani 1 1 d D . . . .
C17 C 0.4488(7) 0.7713(8) 0.48392(18) 0.103(6) Uani 1 1 d D . . . .
C18 C 0.4622(8) 0.7405(8) 0.4799(2) 0.121(7) Uani 1 1 d D . . . .
C19 C 0.5086(8) 0.7534(9) 0.4792(2) 0.119(7) Uani 1 1 d D . . . .
C20 C 0.5387(9) 0.7969(8) 0.48350(19) 0.110(6) Uani 1 1 d D . . . .
H20 H 0.570205 0.805754 0.483798 0.132 Uiso 1 1 calc R U . . .
C21 C 0.5251(9) 0.7213(9) 0.4758(2) 0.122(7) Uani 1 1 d . . . . .
H21 H 0.501050 0.698456 0.470065 0.147 Uiso 1 1 calc R U . . .
C22 C 0.5264(7) 0.6937(7) 0.4865(2) 0.106(6) Uani 1 1 d D . . . .
C23 C 0.4877(7) 0.6534(8) 0.49041(19) 0.115(7) Uani 1 1 d D . . . .
C24 C 0.4886(6) 0.6320(7) 0.50154(19) 0.108(7) Uani 1 1 d D . . . .
C25 C 0.5280(7) 0.6486(6) 0.50879(17) 0.097(6) Uani 1 1 d D . . . .
C26 C 0.5683(7) 0.6884(7) 0.5052(2) 0.099(6) Uani 1 1 d D . . . .
C27 C 0.5638(8) 0.7081(8) 0.49433(19) 0.109(7) Uani 1 1 d D . . . .
H27 H 0.590374 0.735737 0.491895 0.131 Uiso 1 1 calc R U . . .
C28 C 0.6119(8) 0.7067(8) 0.5130(2) 0.104(6) Uani 1 1 d . . . . .
H28 H 0.611162 0.679513 0.517059 0.124 Uiso 1 1 calc R U . . .
C29 C 0.6953(9) 0.8869(10) 0.5217(3) 0.165(12) Uani 1 1 d . . . . .
H29A H 0.702583 0.918554 0.519727 0.198 Uiso 1 1 calc R U . . .
H29B H 0.691448 0.870321 0.513759 0.198 Uiso 1 1 calc R U . . .
C30 C 0.7353(9) 0.8880(12) 0.5297(3) 0.183(14) Uani 1 1 d D . . . .
H30A H 0.735196 0.900047 0.538145 0.219 Uiso 1 1 calc R U . . .
H30B H 0.729206 0.856251 0.530674 0.219 Uiso 1 1 calc R U . . .
C31 C 0.7829(10) 0.9172(16) 0.5239(4) 0.32(3) Uani 1 1 d D . . . .
H31A H 0.779689 0.922355 0.514946 0.483 Uiso 1 1 calc R U . . .
H31B H 0.800296 0.901211 0.524685 0.483 Uiso 1 1 calc R U . . .
H31C H 0.799056 0.946740 0.528209 0.483 Uiso 1 1 calc R U . . .
C32 C 0.6089(10) 0.8990(11) 0.4853(2) 0.147(10) Uani 1 1 d . . . . .
H32A H 0.629418 0.928741 0.489368 0.176 Uiso 1 1 calc R U . . .
H32B H 0.623301 0.879666 0.485905 0.176 Uiso 1 1 calc R U . . .
C33 C 0.6025(11) 0.9068(12) 0.4714(3) 0.177(14) Uani 1 1 d . . . . .
H33A H 0.592680 0.929938 0.470626 0.212 Uiso 1 1 calc R U . . .
H33B H 0.578981 0.877912 0.467496 0.212 Uiso 1 1 calc R U . . .
C34 C 0.6494(12) 0.9239(16) 0.4652(3) 0.25(2) Uani 1 1 d . . . . .
H34A H 0.672773 0.950638 0.469753 0.378 Uiso 1 1 calc R U . . .
H34B H 0.648100 0.932560 0.456460 0.378 Uiso 1 1 calc R U . . .
H34C H 0.657095 0.899506 0.465320 0.378 Uiso 1 1 calc R U . . .
C35 C 0.5703(10) 0.7419(10) 0.4681(2) 0.146(10) Uani 1 1 d . . . . .
H35A H 0.595516 0.765492 0.473256 0.175 Uiso 1 1 calc R U . . .
H35B H 0.577556 0.717336 0.466371 0.175 Uiso 1 1 calc R U . . .
C36 C 0.5683(13) 0.7619(14) 0.4565(3) 0.201(16) Uani 1 1 d . . . . .
H36A H 0.559292 0.785289 0.458063 0.241 Uiso 1 1 calc R U . . .
H36B H 0.545112 0.738065 0.450956 0.241 Uiso 1 1 calc R U . . .
C37 C 0.6182(12) 0.7855(13) 0.4498(3) 0.205(16) Uani 1 1 d . . . . .
H37A H 0.640607 0.810619 0.455049 0.307 Uiso 1 1 calc R U . . .
H37B H 0.616373 0.797613 0.441575 0.307 Uiso 1 1 calc R U . . .
H37C H 0.627716 0.762627 0.448688 0.307 Uiso 1 1 calc R U . . .
C38 C 0.6537(9) 0.7282(11) 0.5046(3) 0.163(11) Uani 1 1 d . . . . .
H38A H 0.658989 0.758201 0.501517 0.196 Uiso 1 1 calc R U . . .
H38B H 0.648245 0.708241 0.497198 0.196 Uiso 1 1 calc R U . . .
C39 C 0.6966(11) 0.7350(16) 0.5117(4) 0.23(2) Uani 1 1 d D . . . .
H39A H 0.702672 0.756782 0.518670 0.281 Uiso 1 1 calc R U . . .
H39B H 0.689215 0.705292 0.515538 0.281 Uiso 1 1 calc R U . . .
C40 C 0.7412(14) 0.753(2) 0.5041(6) 0.39(4) Uani 1 1 d D . . . .
H40A H 0.765701 0.755408 0.509635 0.588 Uiso 1 1 calc R U . . .
H40B H 0.736325 0.730848 0.497339 0.588 Uiso 1 1 calc R U . . .
H40C H 0.749834 0.782540 0.500484 0.588 Uiso 1 1 calc R U . . .
C41 C 0.5456(5) 0.6755(5) 0.59468(15) 0.070(4) Uani 1 1 d D . . . .
C42 C 0.5245(5) 0.6939(5) 0.60202(15) 0.069(4) Uani 1 1 d D . . . .
C43 C 0.4986(6) 0.6725(5) 0.61262(15) 0.074(4) Uani 1 1 d D . . . .
C44 C 0.4930(6) 0.6299(6) 0.61593(18) 0.083(5) Uani 1 1 d D . . . .
C45 C 0.5134(6) 0.6112(6) 0.60871(15) 0.073(4) Uani 1 1 d D . . . .
H45 H 0.509119 0.582115 0.611036 0.088 Uiso 1 1 calc R U . . .
C46 C 0.5398(6) 0.6325(5) 0.59826(17) 0.069(4) Uani 1 1 d D . . . .
C47 C 0.4622(7) 0.6036(7) 0.62689(19) 0.092(5) Uani 1 1 d D . . . .
H47 H 0.461434 0.627256 0.632410 0.110 Uiso 1 1 calc R U . . .
C48 C 0.4143(6) 0.5728(6) 0.62303(18) 0.079(5) Uani 1 1 d D . . . .
C49 C 0.3831(5) 0.5884(5) 0.62252(19) 0.084(5) Uani 1 1 d D . . . .
C50 C 0.3385(5) 0.5589(5) 0.61870(18) 0.081(5) Uani 1 1 d D . . . .
C51 C 0.3240(5) 0.5142(5) 0.61530(17) 0.077(5) Uani 1 1 d D . . . .
C52 C 0.3546(5) 0.4977(6) 0.61552(16) 0.070(4) Uani 1 1 d D . . . .
C53 C 0.3986(6) 0.5284(5) 0.61910(15) 0.071(4) Uani 1 1 d D . . . .
H53 H 0.420252 0.518127 0.618860 0.085 Uiso 1 1 calc R U . . .
C54 C 0.3400(7) 0.4505(6) 0.61122(18) 0.087(5) Uani 1 1 d D . . . .
H54 H 0.306469 0.431855 0.613041 0.105 Uiso 1 1 calc R U . . .
C55 C 0.3449(5) 0.4486(6) 0.59724(17) 0.072(4) Uani 1 1 d D . . . .
C56 C 0.3109(5) 0.4434(6) 0.58879(14) 0.069(4) Uani 1 1 d D . . . .
C57 C 0.3175(5) 0.4442(5) 0.57603(13) 0.064(4) Uani 1 1 d D . . . .
C58 C 0.3572(5) 0.4479(5) 0.57100(14) 0.066(4) Uani 1 1 d D . . . .
C59 C 0.3920(5) 0.4529(5) 0.57900(16) 0.069(4) Uani 1 1 d D . . . .
C60 C 0.3841(6) 0.4537(6) 0.59163(17) 0.077(5) Uani 1 1 d D . . . .
H60 H 0.408325 0.458370 0.597099 0.092 Uiso 1 1 calc R U . . .
C61 C 0.4368(6) 0.4602(6) 0.5735(2) 0.084(5) Uani 1 1 d D . . . .
H61 H 0.429374 0.446364 0.564941 0.101 Uiso 1 1 calc R U . . .
C62 C 0.4703(5) 0.5110(5) 0.57168(15) 0.068(4) Uani 1 1 d D . . . .
C63 C 0.4705(5) 0.5325(5) 0.56051(14) 0.072(5) Uani 1 1 d D . . . .
C64 C 0.5018(5) 0.5787(5) 0.55879(15) 0.072(4) Uani 1 1 d D . . . .
C65 C 0.5309(6) 0.6047(5) 0.56840(16) 0.077(5) Uani 1 1 d D . . . .
C66 C 0.5303(5) 0.5837(5) 0.57968(16) 0.069(4) Uani 1 1 d D . . . .
C67 C 0.4992(5) 0.5374(5) 0.58097(17) 0.067(4) Uani 1 1 d D . . . .
H67 H 0.498038 0.523207 0.588781 0.081 Uiso 1 1 calc R U . . .
C68 C 0.5608(6) 0.6113(6) 0.59022(18) 0.077(4) Uani 1 1 d D . . . .
H68 H 0.588648 0.637233 0.586275 0.092 Uiso 1 1 calc R U . . .
C69 C 0.4837(9) 0.5811(10) 0.6349(2) 0.134(9) Uani 1 1 d D . . . .
H69A H 0.484045 0.556423 0.629946 0.161 Uiso 1 1 calc R U . . .
H69B H 0.515924 0.604294 0.636788 0.161 Uiso 1 1 calc R U . . .
C70 C 0.4598(12) 0.5617(12) 0.6468(3) 0.168(12) Uani 1 1 d . . . . .
H70A H 0.427061 0.539607 0.645085 0.202 Uiso 1 1 calc R U . . .
H70B H 0.461524 0.586411 0.652172 0.202 Uiso 1 1 calc R U . . .
C71 C 0.4831(13) 0.5363(15) 0.6537(3) 0.23(2) Uani 1 1 d . . . . .
H71A H 0.467138 0.523224 0.661677 0.346 Uiso 1 1 calc R U . . .
H71B H 0.481001 0.511669 0.648370 0.346 Uiso 1 1 calc R U . . .
H71C H 0.515373 0.558348 0.655438 0.346 Uiso 1 1 calc R U . . .
C72 C 0.3630(10) 0.4286(9) 0.6188(2) 0.131(9) Uani 1 1 d D . . . .
H72A H 0.351163 0.397027 0.615651 0.157 Uiso 0.5 1 calc R U P D 1
H72B H 0.396271 0.445955 0.617013 0.157 Uiso 0.5 1 calc R U P D 1
H72C H 0.365013 0.437229 0.627741 0.157 Uiso 0.5 1 calc R U P E 2
H72D H 0.394387 0.439615 0.615603 0.157 Uiso 0.5 1 calc R U P E 2
C73 C 0.3563(17) 0.4265(18) 0.6330(3) 0.121(16) Uani 0.5 1 d D . P F 1
H73A H 0.324179 0.403993 0.635191 0.145 Uiso 0.5 1 calc R U P F 1
H73B H 0.363430 0.456839 0.636294 0.145 Uiso 0.5 1 calc R U P F 1
C73' C 0.332(3) 0.374(2) 0.6173(8) 0.25(4) Uani 0.5 1 d D . P F 2
H73C H 0.300062 0.365345 0.618372 0.301 Uiso 0.5 1 calc R U P F 2
H73D H 0.335792 0.366409 0.608457 0.301 Uiso 0.5 1 calc R U P F 2
C74 C 0.389(3) 0.412(4) 0.6389(6) 0.31(6) Uani 0.5 1 d D . P F 1
H74A H 0.385086 0.410384 0.648085 0.458 Uiso 0.5 1 calc R U P F 1
H74B H 0.381402 0.381851 0.635700 0.458 Uiso 0.5 1 calc R U P F 1
H74C H 0.420512 0.434508 0.636798 0.458 Uiso 0.5 1 calc R U P F 1
C74' C 0.340(3) 0.341(2) 0.6256(6) 0.20(3) Uiso 0.5 1 d D . P F 2
H74D H 0.318613 0.308983 0.623309 0.298 Uiso 0.5 1 calc R U P F 2
H74E H 0.371728 0.346735 0.624481 0.298 Uiso 0.5 1 calc R U P F 2
H74F H 0.335732 0.345663 0.634470 0.298 Uiso 0.5 1 calc R U P F 2
C75 C 0.4562(7) 0.4349(7) 0.5808(2) 0.115(7) Uani 1 1 d D . . . .
H75A H 0.431611 0.402795 0.582049 0.139 Uiso 0.5 1 calc R U P G 1
H75B H 0.466392 0.449244 0.589125 0.139 Uiso 0.5 1 calc R U P G 1
H75C H 0.453615 0.439570 0.589830 0.139 Uiso 0.5 1 calc R U P H 2
H75D H 0.489255 0.449399 0.578774 0.139 Uiso 0.5 1 calc R U P H 2
C76 C 0.4964(12) 0.4351(15) 0.5741(4) 0.115(14) Uani 0.5 1 d D . P I 1
H76A H 0.520069 0.467089 0.572233 0.138 Uiso 0.5 1 calc R U P I 1
H76B H 0.485697 0.418532 0.566039 0.138 Uiso 0.5 1 calc R U P I 1
C76' C 0.434(2) 0.3834(10) 0.5784(5) 0.16(2) Uani 0.5 1 d D . P I 2
H76C H 0.405093 0.367570 0.583099 0.194 Uiso 0.5 1 calc R U P I 2
H76D H 0.454777 0.373012 0.581961 0.194 Uiso 0.5 1 calc R U P I 2
C77 C 0.518(2) 0.413(2) 0.5820(7) 0.20(3) Uani 0.5 1 d D . P I 1
H77A H 0.543762 0.413550 0.577302 0.307 Uiso 0.5 1 calc R U P I 1
H77B H 0.529583 0.429166 0.589912 0.307 Uiso 0.5 1 calc R U P I 1
H77C H 0.495200 0.380593 0.583716 0.307 Uiso 0.5 1 calc R U P I 1
C77' C 0.424(3) 0.368(2) 0.5646(5) 0.23(4) Uani 0.5 1 d D . P I 2
H77D H 0.410600 0.334266 0.564143 0.349 Uiso 0.5 1 calc R U P I 2
H77E H 0.403398 0.376640 0.560943 0.349 Uiso 0.5 1 calc R U P I 2
H77F H 0.453240 0.382100 0.559801 0.349 Uiso 0.5 1 calc R U P I 2
C78 C 0.5777(6) 0.5846(6) 0.59817(19) 0.095(6) Uani 1 1 d D . . . .
H78A H 0.550982 0.557585 0.601903 0.114 Uiso 1 1 calc R U . . .
H78B H 0.596864 0.604407 0.605132 0.114 Uiso 1 1 calc R U . . .
C79 C 0.6059(8) 0.5684(8) 0.5905(2) 0.124(8) Uani 1 1 d D . . . .
H79A H 0.586745 0.548723 0.583542 0.149 Uiso 1 1 calc R U . . .
H79B H 0.632575 0.595550 0.586745 0.149 Uiso 1 1 calc R U . . .
C80 C 0.6233(10) 0.5419(9) 0.5982(3) 0.161(12) Uani 1 1 d D . . . .
H80A H 0.633362 0.556219 0.606481 0.242 Uiso 1 1 calc R U . . .
H80B H 0.649071 0.542255 0.593850 0.242 Uiso 0.349(9) 1 calc R U P . .
H80C H 0.598516 0.510129 0.599249 0.242 Uiso 1 1 calc R U . . .
C81 C 0.6367(7) 0.7723(8) 0.6066(2) 0.143(9) Uani 1 1 d D . . . .
H81 H 0.622065 0.784006 0.611869 0.171 Uiso 1 1 calc R U . . .
C82 C 0.6198(9) 0.7130(10) 0.6224(2) 0.180(13) Uani 1 1 d D . . . .
H82A H 0.591555 0.683907 0.620908 0.271 Uiso 1 1 calc R U . . .
H82B H 0.612815 0.733363 0.627302 0.271 Uiso 1 1 calc R U . . .
H82C H 0.641436 0.707173 0.627125 0.271 Uiso 1 1 calc R U . . .
C83 C 0.6648(8) 0.7198(11) 0.6023(3) 0.197(14) Uani 1 1 d D . . . .
H83A H 0.642899 0.692868 0.597478 0.296 Uiso 1 1 calc R U . . .
H83B H 0.684461 0.712125 0.607266 0.296 Uiso 1 1 calc R U . . .
H83C H 0.683748 0.744813 0.596479 0.296 Uiso 1 1 calc R U . . .
C84 C 0.668(2) 0.9025(14) 0.5795(3) 0.117(18) Uiso 0.5 1 d D . P C -1
H84 H 0.670876 0.904777 0.570665 0.140 Uiso 0.5 1 calc R U P C -1
C87 C 0.5631(15) 0.561(3) 0.5381(7) 0.25(3) Uani 0.651(9) 1 d D . P A .
H87 H 0.574675 0.591339 0.534772 0.304 Uiso 0.651(9) 1 calc R U P . .
C88 C 0.565(2) 0.515(2) 0.5523(8) 0.31(4) Uani 0.651(9) 1 d D . P A .
H88A H 0.580201 0.512731 0.559944 0.466 Uiso 0.651(9) 1 calc R U P . .
H88B H 0.532418 0.502764 0.554036 0.466 Uiso 0.651(9) 1 calc R U P . .
H88C H 0.568385 0.496701 0.545627 0.466 Uiso 0.651(9) 1 calc R U P . .
C89 C 0.6180(14) 0.6132(16) 0.5491(7) 0.25(3) Uani 0.651(9) 1 d D . P A .
H89A H 0.638014 0.620216 0.556386 0.382 Uiso 0.651(9) 1 calc R U P . .
H89B H 0.636681 0.623633 0.541422 0.382 Uiso 0.651(9) 1 calc R U P . .
H89C H 0.600303 0.628959 0.549849 0.382 Uiso 0.651(9) 1 calc R U P . .
C90 C 0.4049(15) 0.6346(12) 0.5944(4) 0.25(2) Uani 1 1 d D . . . .
H90 H 0.435855 0.649754 0.597153 0.301 Uiso 1 1 calc R U . . .
C91 C 0.4160(9) 0.5723(8) 0.5859(2) 0.131(9) Uani 1 1 d D . . . .
H91A H 0.399754 0.543278 0.581288 0.196 Uiso 1 1 calc R U . . .
H91B H 0.443043 0.594065 0.581123 0.196 Uiso 1 1 calc R U . . .
H91C H 0.425502 0.566881 0.594111 0.196 Uiso 1 1 calc R U . . .
C92 C 0.3313(11) 0.5619(11) 0.5841(3) 0.181(13) Uani 1 1 d . . . . .
H92A H 0.317071 0.580472 0.585930 0.271 Uiso 1 1 calc R U . . .
H92B H 0.327819 0.554196 0.575123 0.271 Uiso 1 1 calc R U . . .
H92C H 0.316382 0.533681 0.589051 0.271 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O13 Ba1 O25 72.8(4) . . ?
O13 Ba1 O25 91.4(4) . 18_655 ?
O25 Ba1 O25 63.4(6) . 18_655 ?
O13 Ba1 O19 118.0(4) . 2_665 ?
O25 Ba1 O19 91.8(4) . 2_665 ?
O25 Ba1 O19 134.7(4) 18_655 2_665 ?
O13 Ba1 O26 132.2(7) . . ?
O25 Ba1 O26 59.5(7) . . ?
O25 Ba1 O26 67.2(8) 18_655 . ?
O19 Ba1 O26 67.5(8) 2_665 . ?
O13 Ba1 O1 121.2(4) . . ?
O25 Ba1 O1 130.2(4) . . ?
O25 Ba1 O1 68.5(4) 18_655 . ?
O19 Ba1 O1 114.3(3) 2_665 . ?
O26 Ba1 O1 91.1(6) . . ?
O13 Ba1 O20 144.3(4) . 2_665 ?
O25 Ba1 O20 137.5(4) . 2_665 ?
O25 Ba1 O20 117.5(5) 18_655 2_665 ?
O19 Ba1 O20 56.2(4) 2_665 2_665 ?
O26 Ba1 O20 81.1(7) . 2_665 ?
O1 Ba1 O20 59.6(4) . 2_665 ?
O13 Ba1 O2 66.3(4) . . ?
O25 Ba1 O2 119.0(4) . . ?
O25 Ba1 O2 74.3(4) 18_655 . ?
O19 Ba1 O2 147.2(3) 2_665 . ?
O26 Ba1 O2 136.5(7) . . ?
O1 Ba1 O2 55.3(3) . . ?
O20 Ba1 O2 100.1(3) 2_665 . ?
O13 Ba1 O14 56.6(3) . . ?
O25 Ba1 O14 77.3(4) . . ?
O25 Ba1 O14 135.8(4) 18_655 . ?
O19 Ba1 O14 61.5(3) 2_665 . ?
O26 Ba1 O14 110.1(6) . . ?
O1 Ba1 O14 152.2(3) . . ?
O20 Ba1 O14 104.8(4) 2_665 . ?
O2 Ba1 O14 111.6(3) . . ?
O13 Ba1 Ba1 101.1(2) . 18_655 ?
O25 Ba1 Ba1 38.0(3) . 18_655 ?
O25 Ba1 Ba1 36.9(3) 18_655 18_655 ?
O19 Ba1 Ba1 100.5(3) 2_665 18_655 ?
O26 Ba1 Ba1 37.6(8) . 18_655 ?
O1 Ba1 Ba1 93.8(2) . 18_655 ?
O20 Ba1 Ba1 114.7(3) 2_665 18_655 ?
O2 Ba1 Ba1 110.8(2) . 18_655 ?
O14 Ba1 Ba1 114.0(3) . 18_655 ?
O30 Ba2 O7 85.4(3) . 2_665 ?
O30 Ba2 O7 85.4(3) . 3_565 ?
O7 Ba2 O7 119.36(10) 2_665 3_565 ?
O30 Ba2 O7 85.4(3) . . ?
O7 Ba2 O7 119.36(10) 2_665 . ?
O7 Ba2 O7 119.36(10) 3_565 . ?
O30 Ba2 O8 69.9(3) . 2_665 ?
O7 Ba2 O8 55.1(5) 2_665 2_665 ?
O7 Ba2 O8 65.5(5) 3_565 2_665 ?
O7 Ba2 O8 154.7(5) . 2_665 ?
O30 Ba2 O8 69.9(3) . . ?
O7 Ba2 O8 65.5(5) 2_665 . ?
O7 Ba2 O8 154.7(5) 3_565 . ?
O7 Ba2 O8 55.1(5) . . ?
O8 Ba2 O8 108.9(3) 2_665 . ?
O30 Ba2 O8 69.9(3) . 3_565 ?
O7 Ba2 O8 154.7(5) 2_665 3_565 ?
O7 Ba2 O8 55.1(5) 3_565 3_565 ?
O7 Ba2 O8 65.5(5) . 3_565 ?
O8 Ba2 O8 108.9(3) 2_665 3_565 ?
O8 Ba2 O8 108.9(3) . 3_565 ?
O30 Ba2 O29 134.8(6) . . ?
O7 Ba2 O29 73.4(8) 2_665 . ?
O7 Ba2 O29 72.0(7) 3_565 . ?
O7 Ba2 O29 139.8(7) . . ?
O8 Ba2 O29 65.2(7) 2_665 . ?
O8 Ba2 O29 129.8(7) . . ?
O8 Ba2 O29 120.4(7) 3_565 . ?
O30 Ba2 O29 134.8(6) . 3_565 ?
O7 Ba2 O29 72.0(7) 2_665 3_565 ?
O7 Ba2 O29 139.8(7) 3_565 3_565 ?
O7 Ba2 O29 73.5(8) . 3_565 ?
O8 Ba2 O29 120.4(7) 2_665 3_565 ?
O8 Ba2 O29 65.2(7) . 3_565 ?
O8 Ba2 O29 129.8(7) 3_565 3_565 ?
O29 Ba2 O29 75.8(9) . 3_565 ?
O30 Ba2 O29 134.8(6) . 2_665 ?
O7 Ba2 O29 139.8(7) 2_665 2_665 ?
O7 Ba2 O29 73.4(8) 3_565 2_665 ?
O7 Ba2 O29 72.0(7) . 2_665 ?
O8 Ba2 O29 129.8(7) 2_665 2_665 ?
O8 Ba2 O29 120.4(7) . 2_665 ?
O8 Ba2 O29 65.2(7) 3_565 2_665 ?
O29 Ba2 O29 75.8(9) . 2_665 ?
O29 Ba2 O29 75.8(9) 3_565 2_665 ?
O4 Ba3 O10 122.1(5) . 3_565 ?
O4 Ba3 O5 58.8(4) . . ?
O10 Ba3 O5 64.2(5) 3_565 . ?
O4 Ba3 O23 69.3(4) . . ?
O10 Ba3 O23 154.7(5) 3_565 . ?
O5 Ba3 O23 117.3(4) . . ?
O4 Ba3 O22 124.2(4) . . ?
O10 Ba3 O22 112.7(4) 3_565 . ?
O5 Ba3 O22 159.9(5) . . ?
O23 Ba3 O22 56.3(3) . . ?
O4 Ba3 O27 78.2(9) . . ?
O10 Ba3 O27 130.8(9) 3_565 . ?
O5 Ba3 O27 123.9(8) . . ?
O23 Ba3 O27 71.3(9) . . ?
O22 Ba3 O27 74.0(8) . . ?
O4 Ba3 O11 156.5(6) . 3_565 ?
O10 Ba3 O11 55.5(4) 3_565 3_565 ?
O5 Ba3 O11 109.4(5) . 3_565 ?
O23 Ba3 O11 104.4(4) . 3_565 ?
O22 Ba3 O11 59.4(4) . 3_565 ?
O27 Ba3 O11 122.2(9) . 3_565 ?
O4 Ba3 O31 133.7(9) . . ?
O10 Ba3 O31 70.2(8) 3_565 . ?
O5 Ba3 O31 120.6(8) . . ?
O23 Ba3 O31 120.2(8) . . ?
O22 Ba3 O31 73.2(8) . . ?
O27 Ba3 O31 65.5(11) . . ?
O11 Ba3 O31 69.5(9) 3_565 . ?
O11 Ba3' O23 117.7(5) 3_565 . ?
O11 Ba3' O10 59.8(5) 3_565 3_565 ?
O23 Ba3' O10 156.4(6) . 3_565 ?
O11 Ba3' O5 122.6(5) 3_565 . ?
O23 Ba3' O5 118.0(5) . . ?
O10 Ba3' O5 63.9(5) 3_565 . ?
O11 Ba3' O22 63.4(5) 3_565 . ?
O23 Ba3' O22 56.0(3) . . ?
O10 Ba3' O22 110.7(5) 3_565 . ?
O5 Ba3' O22 153.7(7) . . ?
O11 Ba3' O4 158.7(7) 3_565 . ?
O23 Ba3' O4 64.4(4) . . ?
O10 Ba3' O4 109.1(5) 3_565 . ?
O5 Ba3' O4 54.4(4) . . ?
O22 Ba3' O4 109.6(5) . . ?
O28 Ba4 O28 76.6(8) . 2_665 ?
O28 Ba4 O28 76.6(8) . 3_565 ?
O28 Ba4 O28 76.6(8) 2_665 3_565 ?
O28 Ba4 O17 146.1(6) . 3_565 ?
O28 Ba4 O17 75.9(6) 2_665 3_565 ?
O28 Ba4 O17 78.0(7) 3_565 3_565 ?
O28 Ba4 O17 75.9(7) . 2_665 ?
O28 Ba4 O17 78.0(7) 2_665 2_665 ?
O28 Ba4 O17 146.1(7) 3_565 2_665 ?
O17 Ba4 O17 116.8(2) 3_565 2_665 ?
O28 Ba4 O17 78.0(7) . . ?
O28 Ba4 O17 146.1(6) 2_665 . ?
O28 Ba4 O17 75.9(6) 3_565 . ?
O17 Ba4 O17 116.8(2) 3_565 . ?
O17 Ba4 O17 116.8(2) 2_665 . ?
O28 Ba4 O16 122.2(7) . 2_665 ?
O28 Ba4 O16 68.2(6) 2_665 2_665 ?
O28 Ba4 O16 132.6(6) 3_565 2_665 ?
O17 Ba4 O16 63.5(4) 3_565 2_665 ?
O17 Ba4 O16 53.4(4) 2_665 2_665 ?
O17 Ba4 O16 145.5(5) . 2_665 ?
O28 Ba4 O16 132.6(7) . 3_565 ?
O28 Ba4 O16 122.2(6) 2_665 3_565 ?
O28 Ba4 O16 68.2(6) 3_565 3_565 ?
O17 Ba4 O16 53.4(4) 3_565 3_565 ?
O17 Ba4 O16 145.5(5) 2_665 3_565 ?
O17 Ba4 O16 63.5(4) . 3_565 ?
O16 Ba4 O16 105.0(3) 2_665 3_565 ?
O28 Ba4 O16 68.2(6) . . ?
O28 Ba4 O16 132.6(7) 2_665 . ?
O28 Ba4 O16 122.2(6) 3_565 . ?
O17 Ba4 O16 145.5(5) 3_565 . ?
O17 Ba4 O16 63.5(4) 2_665 . ?
O17 Ba4 O16 53.4(4) . . ?
O16 Ba4 O16 105.0(3) 2_665 . ?
O16 Ba4 O16 105.0(3) 3_565 . ?
O16 Ba4' O16 119.28(12) 2_665 3_565 ?
O16 Ba4' O16 119.29(13) 2_665 . ?
O16 Ba4' O16 119.29(12) 3_565 . ?
O16 Ba4' O17 65.3(4) 2_665 3_565 ?
O16 Ba4' O17 54.9(4) 3_565 3_565 ?
O16 Ba4' O17 155.2(7) . 3_565 ?
O16 Ba4' O17 54.9(4) 2_665 2_665 ?
O16 Ba4' O17 155.2(7) 3_565 2_665 ?
O16 Ba4' O17 65.3(4) . 2_665 ?
O17 Ba4' O17 109.6(4) 3_565 2_665 ?
O16 Ba4' O17 155.2(7) 2_665 . ?
O16 Ba4' O17 65.3(4) 3_565 . ?
O16 Ba4' O17 54.9(4) . . ?
O17 Ba4' O17 109.6(4) 3_565 . ?
O17 Ba4' O17 109.6(4) 2_665 . ?
C1 O1 Ba1 125.0(9) . . ?
C2 O2 Ba1 122.1(9) . . ?
C25 O4 Ba3 126.2(12) . . ?
C25 O4 Ba3' 119.5(12) . . ?
C24 O5 Ba3 118.7(12) . . ?
C24 O5 Ba3' 125.4(12) . . ?
C18 O7 Ba2 125.2(15) . . ?
C17 O8 Ba2 123.2(14) . . ?
C11 O10 Ba3 124.5(12) . 2_665 ?
C11 O10 Ba3' 115.1(11) . 2_665 ?
Ba3 O10 Ba3' 23.29(19) 2_665 2_665 ?
C10 O11 Ba3' 128.8(13) . 2_665 ?
C10 O11 Ba3 121.5(12) . 2_665 ?
C41 O13 Ba1 124.9(9) . . ?
C42 O14 Ba1 121.4(10) . . ?
C49 O16 Ba4' 126.3(10) . . ?
C49 O16 Ba4 116.1(11) . . ?
C50 O17 Ba4 124.9(11) . . ?
C50 O17 Ba4' 122.8(10) . . ?
C56 O19 Ba1 121.5(10) . 3_565 ?
C57 O20 Ba1 122.4(10) . 3_565 ?
C63 O22 Ba3 123.4(10) . . ?
C63 O22 Ba3' 122.2(10) . . ?
C64 O23 Ba3' 123.9(9) . . ?
C64 O23 Ba3 122.1(9) . . ?
C81 O25 Ba1 118.9(12) . . ?
C81 O25 Ba1 133.6(12) . 18_655 ?
Ba1 O25 Ba1 105.1(5) . 18_655 ?
C84 O26 Ba1 109(3) . . ?
C86 N2 C85 117.8 . . ?
C86 N2 C84 129.1(8) . . ?
C85 N2 C84 112.9(9) . . ?
N2 C85 H85A 109.5 . . ?
N2 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N2 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N2 C86 H86A 109.5 . . ?
N2 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N2 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 O27 Ba3 120(4) . . ?
C90 O28 Ba4 145(2) . . ?
C81 N1 C82 119(2) . . ?
C81 N1 C83 116(3) . . ?
C82 N1 C83 125(3) . . ?
C87 N3 C88 104(6) . . ?
C87 N3 C89 100(6) . . ?
C88 N3 C89 157(7) . . ?
C91 N4 C90 116(3) . . ?
C91 N4 C92 122(3) . . ?
C90 N4 C92 121(3) . . ?
O1 C1 C2 116.5(14) . . ?
O1 C1 C6 123.3(15) . . ?
C2 C1 C6 120.1(15) . . ?
O2 C2 C1 118.4(14) . . ?
O2 C2 C3 121.1(14) . . ?
C1 C2 C3 120.3(15) . . ?
O3 C3 C2 119.9(15) . . ?
O3 C3 C4 119.0(16) . . ?
C2 C3 C4 121.1(16) . . ?
C5 C4 C3 116.6(18) . . ?
C5 C4 C28 121.9(18) . . ?
C3 C4 C28 121.5(17) . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 C1 118.0(18) . . ?
C5 C6 C7 122.0(18) . . ?
C1 C6 C7 120.0(18) . . ?
C6 C7 C29 116(2) . . ?
C6 C7 C8 110.6(19) . . ?
C29 C7 C8 112(2) . . ?
C6 C7 H7 105.9 . . ?
C29 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C13 C8 C9 120(2) . . ?
C13 C8 C7 121.6(19) . . ?
C9 C8 C7 118.2(19) . . ?
O12 C9 C10 122.9(17) . . ?
O12 C9 C8 121.0(18) . . ?
C10 C9 C8 116.1(17) . . ?
O11 C10 C11 116.9(16) . . ?
O11 C10 C9 119.1(17) . . ?
C11 C10 C9 123.8(17) . . ?
O10 C11 C10 117.9(16) . . ?
O10 C11 C12 122.5(17) . . ?
C10 C11 C12 119.7(17) . . ?
C13 C12 C11 116.6(19) . . ?
C13 C12 C14 124.2(18) . . ?
C11 C12 C14 119.2(19) . . ?
C8 C13 C12 124(2) . . ?
C8 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C15 C14 C12 112(2) . . ?
C15 C14 C32 117(2) . . ?
C12 C14 C32 108(2) . . ?
C15 C14 H14 106.4 . . ?
C12 C14 H14 106.4 . . ?
C32 C14 H14 106.4 . . ?
C20 C15 C16 117(2) . . ?
C20 C15 C14 123(2) . . ?
C16 C15 C14 120(2) . . ?
O9 C16 C17 120(2) . . ?
O9 C16 C15 121(2) . . ?
C17 C16 C15 119(2) . . ?
O8 C17 C16 121(2) . . ?
O8 C17 C18 117(2) . . ?
C16 C17 C18 121(2) . . ?
O7 C18 C17 118(2) . . ?
O7 C18 C19 121(2) . . ?
C17 C18 C19 121(2) . . ?
C20 C19 C18 115(2) . . ?
C20 C19 C21 121(2) . . ?
C18 C19 C21 124(2) . . ?
C19 C20 C15 126(3) . . ?
C19 C20 H20 117.1 . . ?
C15 C20 H20 117.1 . . ?
C22 C21 C19 114(2) . . ?
C22 C21 C35 111(2) . . ?
C19 C21 C35 116(2) . . ?
C22 C21 H21 104.7 . . ?
C19 C21 H21 104.7 . . ?
C35 C21 H21 104.7 . . ?
C27 C22 C23 114(2) . . ?
C27 C22 C21 123(2) . . ?
C23 C22 C21 122(2) . . ?
O6 C23 C24 120.4(19) . . ?
O6 C23 C22 119.2(19) . . ?
C24 C23 C22 120.4(19) . . ?
O5 C24 C25 118.6(17) . . ?
O5 C24 C23 119.5(18) . . ?
C25 C24 C23 121.9(17) . . ?
O4 C25 C24 116.9(17) . . ?
O4 C25 C26 122.6(18) . . ?
C24 C25 C26 120.4(17) . . ?
C27 C26 C25 114(2) . . ?
C27 C26 C28 125.4(19) . . ?
C25 C26 C28 120.8(19) . . ?
C26 C27 C22 130(2) . . ?
C26 C27 H27 115.2 . . ?
C22 C27 H27 115.2 . . ?
C4 C28 C38 116(2) . . ?
C4 C28 C26 110.3(18) . . ?
C38 C28 C26 110(2) . . ?
C4 C28 H28 106.6 . . ?
C38 C28 H28 106.6 . . ?
C26 C28 H28 106.6 . . ?
C7 C29 C30 109(2) . . ?
C7 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
C7 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C29 114(3) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C14 110(2) . . ?
C33 C32 H32A 109.7 . . ?
C14 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C14 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 106(3) . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C21 114(3) . . ?
C36 C35 H35A 108.8 . . ?
C21 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C21 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 109(3) . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 C39 111(3) . . ?
C28 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 117(4) . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C38 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O13 C41 C42 120.1(13) . . ?
O13 C41 C46 122.1(14) . . ?
C42 C41 C46 117.7(14) . . ?
O14 C42 C43 120.4(14) . . ?
O14 C42 C41 115.9(14) . . ?
C43 C42 C41 123.6(13) . . ?
O15 C43 C42 118.5(15) . . ?
O15 C43 C44 123.7(16) . . ?
C42 C43 C44 117.7(15) . . ?
C45 C44 C43 119.2(17) . . ?
C45 C44 C47 121.1(16) . . ?
C43 C44 C47 119.5(16) . . ?
C44 C45 C46 123.6(18) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C41 118.1(16) . . ?
C45 C46 C68 123.2(14) . . ?
C41 C46 C68 118.6(15) . . ?
C48 C47 C44 112.6(16) . . ?
C48 C47 C69 115.2(18) . . ?
C44 C47 C69 111.0(18) . . ?
C48 C47 H47 105.7 . . ?
C44 C47 H47 105.7 . . ?
C69 C47 H47 105.7 . . ?
C53 C48 C49 116.5(16) . . ?
C53 C48 C47 122.6(16) . . ?
C49 C48 C47 120.8(16) . . ?
O16 C49 C50 117.5(14) . . ?
O16 C49 C48 123.0(15) . . ?
C50 C49 C48 119.5(15) . . ?
O17 C50 C51 120.5(14) . . ?
O17 C50 C49 117.7(14) . . ?
C51 C50 C49 121.8(14) . . ?
O18 C51 C50 117.6(14) . . ?
O18 C51 C52 122.2(14) . . ?
C50 C51 C52 120.1(14) . . ?
C53 C52 C51 116.2(16) . . ?
C53 C52 C54 123.2(16) . . ?
C51 C52 C54 120.5(15) . . ?
C52 C53 C48 125.8(17) . . ?
C52 C53 H53 117.1 . . ?
C48 C53 H53 117.1 . . ?
C52 C54 C55 111.6(15) . . ?
C52 C54 C72 112.1(17) . . ?
C55 C54 C72 113.9(17) . . ?
C52 C54 H54 106.2 . . ?
C55 C54 H54 106.2 . . ?
C72 C54 H54 106.2 . . ?
C60 C55 C56 114.3(16) . . ?
C60 C55 C54 122.9(16) . . ?
C56 C55 C54 122.7(15) . . ?
O19 C56 C57 119.4(14) . . ?
O19 C56 C55 119.4(14) . . ?
C57 C56 C55 121.2(14) . . ?
O20 C57 C56 116.4(13) . . ?
O20 C57 C58 122.0(14) . . ?
C56 C57 C58 121.6(14) . . ?
O21 C58 C59 121.7(14) . . ?
O21 C58 C57 118.9(14) . . ?
C59 C58 C57 119.4(14) . . ?
C60 C59 C58 116.3(16) . . ?
C60 C59 C61 124.0(16) . . ?
C58 C59 C61 119.6(15) . . ?
C59 C60 C55 127.2(18) . . ?
C59 C60 H60 116.4 . . ?
C55 C60 H60 116.4 . . ?
C59 C61 C75 112.7(16) . . ?
C59 C61 C62 110.6(15) . . ?
C75 C61 C62 114.3(15) . . ?
C59 C61 H61 106.2 . . ?
C75 C61 H61 106.2 . . ?
C62 C61 H61 106.2 . . ?
C67 C62 C63 117.7(15) . . ?
C67 C62 C61 121.8(15) . . ?
C63 C62 C61 120.4(14) . . ?
O22 C63 C64 116.9(14) . . ?
O22 C63 C62 123.0(14) . . ?
C64 C63 C62 120.1(13) . . ?
O23 C64 C65 120.8(13) . . ?
O23 C64 C63 118.4(13) . . ?
C65 C64 C63 120.8(14) . . ?
O24 C65 C64 118.7(14) . . ?
O24 C65 C66 121.8(14) . . ?
C64 C65 C66 119.4(13) . . ?
C67 C66 C65 118.1(15) . . ?
C67 C66 C68 121.7(15) . . ?
C65 C66 C68 120.1(14) . . ?
C62 C67 C66 123.7(16) . . ?
C62 C67 H67 118.1 . . ?
C66 C67 H67 118.1 . . ?
C66 C68 C46 112.5(14) . . ?
C66 C68 C78 113.1(15) . . ?
C46 C68 C78 111.4(16) . . ?
C66 C68 H68 106.4 . . ?
C46 C68 H68 106.4 . . ?
C78 C68 H68 106.4 . . ?
C70 C69 C47 114(2) . . ?
C70 C69 H69A 108.8 . . ?
C47 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
C47 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 C71 109(3) . . ?
C69 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C54 116(2) . . ?
C54 C72 C73' 108(3) . . ?
C73 C72 H72A 108.2 . . ?
C54 C72 H72A 108.2 . . ?
C73 C72 H72B 108.2 . . ?
C54 C72 H72B 108.2 . . ?
H72A C72 H72B 107.3 . . ?
C54 C72 H72C 110.0 . . ?
C73' C72 H72C 110.0 . . ?
C54 C72 H72D 110.0 . . ?
C73' C72 H72D 110.0 . . ?
H72C C72 H72D 108.4 . . ?
C72 C73 C74 108(3) . . ?
C72 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
C72 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C74' C73' C72 122(6) . . ?
C74' C73' H73C 106.9 . . ?
C72 C73' H73C 106.9 . . ?
C74' C73' H73D 106.9 . . ?
C72 C73' H73D 106.9 . . ?
H73C C73' H73D 106.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73' C74' H74D 109.5 . . ?
C73' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C73' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C61 C75 C76 113(2) . . ?
C61 C75 C76' 117(3) . . ?
C61 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
C61 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C61 C75 H75C 108.0 . . ?
C76' C75 H75C 108.0 . . ?
C61 C75 H75D 108.0 . . ?
C76' C75 H75D 108.0 . . ?
H75C C75 H75D 107.3 . . ?
C75 C76 C77 113(4) . . ?
C75 C76 H76A 109.0 . . ?
C77 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C77 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C75 C76' C77' 116(4) . . ?
C75 C76' H76C 108.2 . . ?
C77' C76' H76C 108.2 . . ?
C75 C76' H76D 108.2 . . ?
C77' C76' H76D 108.2 . . ?
H76C C76' H76D 107.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C68 C78 C79 112.9(16) . . ?
C68 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C68 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 113.9(19) . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C78 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O25 C81 N1 121(3) . . ?
O25 C81 H81 119.7 . . ?
N1 C81 H81 119.7 . . ?
N1 C82 H82A 109.5 . . ?
N1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1 C83 H83A 109.5 . . ?
N1 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N1 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O26 C84 N2 101.2(14) . . ?
O26 C84 H84 129.4 . . ?
N2 C84 H84 129.4 . . ?
O27 C87 N3 141(10) . . ?
O27 C87 H87 109.7 . . ?
N3 C87 H87 109.7 . . ?
N3 C88 H88A 109.5 . . ?
N3 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N3 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N3 C89 H89A 109.5 . . ?
N3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O28 C90 N4 119(4) . . ?
O28 C90 H90 120.3 . . ?
N4 C90 H90 120.3 . . ?
N4 C91 H91A 109.5 . . ?
N4 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N4 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N4 C92 H92A 109.5 . . ?
N4 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O13 2.741(12) . ?
Ba1 O25 2.739(14) . ?
Ba1 O25 2.808(14) 18_655 ?
Ba1 O19 2.812(13) 2_665 ?
Ba1 O26 2.82(4) . ?
Ba1 O1 2.822(12) . ?
Ba1 O20 2.826(13) 2_665 ?
Ba1 O2 2.885(13) . ?
Ba1 O14 2.895(13) . ?
Ba1 Ba1 4.403(2) 18_655 ?
Ba2 O30 2.06(5) . ?
Ba2 O7 2.85(2) 2_665 ?
Ba2 O7 2.85(2) 3_565 ?
Ba2 O7 2.85(2) . ?
Ba2 O8 2.925(18) 2_665 ?
Ba2 O8 2.925(18) . ?
Ba2 O8 2.925(18) 3_565 ?
Ba2 O29 2.98(3) . ?
Ba2 O29 2.98(3) 3_565 ?
Ba2 O29 2.98(3) 2_665 ?
Ba3 O4 2.623(16) . ?
Ba3 O10 2.797(16) 3_565 ?
Ba3 O5 2.795(17) . ?
Ba3 O23 2.815(13) . ?
Ba3 O22 2.815(14) . ?
Ba3 O27 2.84(4) . ?
Ba3 O11 2.892(16) 3_565 ?
Ba3 O31 2.95(4) . ?
Ba3' O11 2.481(18) 3_565 ?
Ba3' O23 2.784(13) . ?
Ba3' O10 2.810(16) 3_565 ?
Ba3' O5 2.805(17) . ?
Ba3' O22 2.867(14) . ?
Ba3' O4 3.013(17) . ?
Ba4 O28 2.63(2) . ?
Ba4 O28 2.63(2) 2_665 ?
Ba4 O28 2.63(2) 3_565 ?
Ba4 O17 2.802(14) 3_565 ?
Ba4 O17 2.802(14) 2_665 ?
Ba4 O17 2.802(14) . ?
Ba4 O16 3.081(15) 2_665 ?
Ba4 O16 3.081(16) 3_565 ?
Ba4 O16 3.081(15) . ?
Ba4' O16 2.833(14) 2_665 ?
Ba4' O16 2.833(14) 3_565 ?
Ba4' O16 2.833(14) . ?
Ba4' O17 2.920(14) 3_565 ?
Ba4' O17 2.920(15) 2_665 ?
Ba4' O17 2.920(14) . ?
O1 C1 1.361(13) . ?
O2 C2 1.367(14) . ?
O3 C3 1.360(13) . ?
O4 C25 1.365(14) . ?
O5 C24 1.375(15) . ?
O6 C23 1.367(14) . ?
O7 C18 1.375(15) . ?
O8 C17 1.373(15) . ?
O9 C16 1.361(14) . ?
O10 C11 1.382(14) . ?
O11 C10 1.365(15) . ?
O12 C9 1.355(14) . ?
O13 C41 1.362(13) . ?
O14 C42 1.367(13) . ?
O15 C43 1.369(13) . ?
O16 C49 1.366(13) . ?
O17 C50 1.373(14) . ?
O18 C51 1.364(13) . ?
O19 C56 1.364(13) . ?
O20 C57 1.373(14) . ?
O21 C58 1.347(13) . ?
O22 C63 1.355(13) . ?
O23 C64 1.372(14) . ?
O24 C65 1.359(13) . ?
O25 C81 1.229(17) . ?
O26 C84 1.25(2) . ?
N2 C86 1.4493 . ?
N2 C85 1.4501 . ?
N2 C84 1.456(19) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O27 C87 1.22(2) . ?
O28 C90 1.25(4) . ?
N1 C81 1.408(18) . ?
N1 C82 1.438(18) . ?
N1 C83 1.460(19) . ?
N3 C87 1.33(8) . ?
N3 C88 1.48(2) . ?
N3 C89 1.48(2) . ?
N4 C91 1.450(18) . ?
N4 C90 1.47(2) . ?
N4 C92 1.63(4) . ?
C1 C2 1.388(14) . ?
C1 C6 1.393(14) . ?
C2 C3 1.391(14) . ?
C3 C4 1.394(14) . ?
C4 C5 1.390(14) . ?
C4 C28 1.49(3) . ?
C5 C6 1.382(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.52(3) . ?
C7 C29 1.52(3) . ?
C7 C8 1.55(3) . ?
C7 H7 1.0000 . ?
C8 C13 1.380(14) . ?
C8 C9 1.408(15) . ?
C9 C10 1.392(14) . ?
C10 C11 1.387(14) . ?
C11 C12 1.399(15) . ?
C12 C13 1.385(14) . ?
C12 C14 1.54(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.48(3) . ?
C14 C32 1.56(3) . ?
C14 H14 1.0000 . ?
C15 C20 1.381(15) . ?
C15 C16 1.393(15) . ?
C16 C17 1.379(15) . ?
C17 C18 1.390(15) . ?
C18 C19 1.402(15) . ?
C19 C20 1.380(15) . ?
C19 C21 1.48(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.48(3) . ?
C21 C35 1.56(3) . ?
C21 H21 1.0000 . ?
C22 C27 1.385(15) . ?
C22 C23 1.397(15) . ?
C23 C24 1.396(14) . ?
C24 C25 1.389(14) . ?
C25 C26 1.402(15) . ?
C26 C27 1.378(14) . ?
C26 C28 1.53(3) . ?
C27 H27 0.9500 . ?
C28 C38 1.52(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.58(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.53(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.54(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.43(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.62(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.55(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.541(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(13) . ?
C41 C46 1.416(14) . ?
C42 C43 1.389(14) . ?
C43 C44 1.398(14) . ?
C44 C45 1.375(14) . ?
C44 C47 1.52(3) . ?
C45 C46 1.381(14) . ?
C45 H45 0.9500 . ?
C46 C68 1.50(2) . ?
C47 C48 1.47(2) . ?
C47 C69 1.546(17) . ?
C47 H47 1.0000 . ?
C48 C53 1.380(14) . ?
C48 C49 1.392(14) . ?
C49 C50 1.386(14) . ?
C50 C51 1.378(14) . ?
C51 C52 1.395(14) . ?
C52 C53 1.371(14) . ?
C52 C54 1.48(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.50(2) . ?
C54 C72 1.536(17) . ?
C54 H54 1.0000 . ?
C55 C60 1.379(14) . ?
C55 C56 1.400(14) . ?
C56 C57 1.375(13) . ?
C57 C58 1.389(13) . ?
C58 C59 1.389(14) . ?
C59 C60 1.375(14) . ?
C59 C61 1.52(2) . ?
C60 H60 0.9500 . ?
C61 C75 1.519(17) . ?
C61 C62 1.52(2) . ?
C61 H61 1.0000 . ?
C62 C67 1.362(13) . ?
C62 C63 1.391(14) . ?
C63 C64 1.390(14) . ?
C64 C65 1.384(14) . ?
C65 C66 1.390(14) . ?
C66 C67 1.384(13) . ?
C66 C68 1.49(2) . ?
C67 H67 0.9500 . ?
C68 C78 1.537(16) . ?
C68 H68 1.0000 . ?
C69 C70 1.46(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.61(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.532(19) . ?
C72 C73' 1.62(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C73 C74 1.54(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73' C74' 1.55(2) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75 C76 1.528(15) . ?
C75 C76' 1.53(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C76 C77 1.540(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76' C77' 1.55(2) . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78 C79 1.545(18) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.530(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
