#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017401.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_7017401
loop_
_publ_author_name
'Barreira-Fontecha, Julia'
'Kulmaczewski, Rafal'
'Ma, Xiaomei'
'McKee, Vickie'
_publ_section_title
;
 Double template effect in [4 + 4] Schiff base macrocycle formation; an
 ESI-MS study.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12040
_journal_page_last               12043
_journal_paper_doi               10.1039/c1dt11341k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C115 H163 Ba Cu4 N8 O22'
_chemical_formula_weight         2401.03
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.415(9)
_cell_length_b                   42.163(9)
_cell_length_c                   28.256(6)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      3.84
_cell_volume                     48271(18)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.84640
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_sigmaI/netI    0.1669
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             20112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
Electron count (>10 in voids >100 A^3) = 2364 e/cell
= 296/asymmetric unit or 148/formula unit.
Modelled as 2Et2O, 2OH-, H2O, 2MeOH per formula unit (148e)
Et2O likely in view of the instability of the crystals out of solvent
2OH- needed for charge balance
other H2O/MeOH already observed in non-disordered sites
;
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2395
_refine_ls_number_reflns         25090
_refine_ls_number_restraints     3305
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1767P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.2936
_reflns_number_gt                10547
_reflns_number_total             25090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11341k.txt
_cod_data_source_block           Complex_2(4msq)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.23774(2) 0.28100(2) 0.74717(4) 0.0715(4) Uani 1 1 d U
Cu1 Cu 0.15422(4) 0.31556(4) 0.70585(9) 0.0761(7) Uani 1 1 d U
Cu2 Cu 0.30388(4) 0.28328(4) 0.67753(9) 0.0792(7) Uani 1 1 d U
Cu3 Cu 0.16129(5) 0.24580(5) 0.77194(11) 0.1042(9) Uani 1 1 d U
Cu4 Cu 0.32129(4) 0.27675(4) 0.83051(9) 0.0870(7) Uani 1 1 d U
O1 O 0.2790(2) 0.2957(2) 0.8316(4) 0.0755(19) Uani 1 1 d U
C1 C 0.2745(3) 0.3247(3) 0.8523(6) 0.067(3) Uani 1 1 d U
C2 C 0.2996(3) 0.3481(3) 0.8585(6) 0.076(4) Uani 1 1 d U
C3 C 0.2935(4) 0.3787(3) 0.8747(6) 0.079(5) Uani 1 1 d U
H3 H 0.3100 0.3946 0.8770 0.095 Uiso 1 1 calc R
C4 C 0.2638(4) 0.3858(4) 0.8873(7) 0.085(4) Uani 1 1 d U
C5 C 0.2585(4) 0.4192(4) 0.9038(7) 0.106(5) Uani 1 1 d DU
C6 C 0.2642(5) 0.4438(4) 0.8677(7) 0.136(7) Uani 1 1 d DU
H6A H 0.2750 0.4624 0.8849 0.205 Uiso 1 1 calc R
H6B H 0.2431 0.4502 0.8474 0.205 Uiso 1 1 calc R
H6C H 0.2784 0.4349 0.8472 0.205 Uiso 1 1 calc R
C7 C 0.2813(6) 0.4243(5) 0.9523(7) 0.190(10) Uani 1 1 d DU
H7A H 0.3027 0.4144 0.9523 0.286 Uiso 1 1 calc R
H7B H 0.2716 0.4148 0.9778 0.286 Uiso 1 1 calc R
H7C H 0.2844 0.4471 0.9583 0.286 Uiso 1 1 calc R
C8 C 0.2233(4) 0.4219(4) 0.9132(9) 0.186(10) Uani 1 1 d DU
H8A H 0.2171 0.4018 0.9263 0.279 Uiso 1 1 calc R
H8B H 0.2078 0.4267 0.8828 0.279 Uiso 1 1 calc R
H8C H 0.2225 0.4390 0.9365 0.279 Uiso 1 1 calc R
C9 C 0.2400(4) 0.3621(4) 0.8808(6) 0.075(4) Uani 1 1 d U
H9 H 0.2191 0.3667 0.8883 0.090 Uiso 1 1 calc R
C10 C 0.2452(4) 0.3319(4) 0.8640(6) 0.077(4) Uani 1 1 d U
C11 C 0.2192(3) 0.3048(3) 0.8648(7) 0.081(4) Uani 1 1 d U
H11A H 0.2212 0.2892 0.8393 0.097 Uiso 1 1 calc R
H11B H 0.2252 0.2937 0.8963 0.097 Uiso 1 1 calc R
C12 C 0.1836(4) 0.3149(4) 0.8575(8) 0.081(4) Uani 1 1 d U
C13 C 0.1720(5) 0.3256(5) 0.8988(8) 0.120(6) Uani 1 1 d U
H13 H 0.1861 0.3249 0.9299 0.144 Uiso 1 1 calc R
C14 C 0.1398(5) 0.3371(6) 0.8934(9) 0.137(6) Uani 1 1 d U
C15 C 0.1315(5) 0.3534(6) 0.9437(8) 0.193(9) Uani 1 1 d DU
C16 C 0.1526(7) 0.3817(6) 0.9613(10) 0.253(12) Uani 1 1 d DU
H16A H 0.1428 0.4007 0.9442 0.379 Uiso 1 1 calc R
H16B H 0.1748 0.3784 0.9551 0.379 Uiso 1 1 calc R
H16C H 0.1539 0.3844 0.9961 0.379 Uiso 1 1 calc R
C17 C 0.1350(6) 0.3261(6) 0.9793(9) 0.201(11) Uani 1 1 d DU
H17A H 0.1260 0.3324 1.0074 0.301 Uiso 1 1 calc R
H17B H 0.1584 0.3207 0.9898 0.301 Uiso 1 1 calc R
H17C H 0.1229 0.3077 0.9636 0.301 Uiso 1 1 calc R
C18 C 0.0959(6) 0.3642(8) 0.9310(9) 0.291(16) Uani 1 1 d DU
H18A H 0.0850 0.3593 0.9578 0.436 Uiso 1 1 calc R
H18B H 0.0845 0.3531 0.9017 0.436 Uiso 1 1 calc R
H18C H 0.0951 0.3871 0.9251 0.436 Uiso 1 1 calc R
C19 C 0.1191(5) 0.3377(5) 0.8458(8) 0.115(6) Uani 1 1 d U
H19 H 0.0971 0.3453 0.8418 0.137 Uiso 1 1 calc R
C20 C 0.1300(4) 0.3277(4) 0.8074(8) 0.089(4) Uani 1 1 d U
C21 C 0.1635(4) 0.3166(3) 0.8108(8) 0.077(3) Uani 1 1 d U
O2 O 0.1733(2) 0.3051(2) 0.7725(4) 0.077(2) Uani 1 1 d U
C22 C 0.1076(4) 0.3265(3) 0.7657(8) 0.077(4) Uani 1 1 d U
H22 H 0.0861 0.3327 0.7688 0.092 Uiso 1 1 calc R
N1 N 0.1094(3) 0.3183(3) 0.7203(6) 0.081(3) Uani 1 1 d U
C23 C 0.0782(4) 0.3143(4) 0.6811(7) 0.091(4) Uani 1 1 d U
H23A H 0.0740 0.2913 0.6760 0.109 Uiso 1 1 calc R
H23B H 0.0595 0.3234 0.6933 0.109 Uiso 1 1 calc R
C24 C 0.0786(4) 0.3291(4) 0.6328(8) 0.098(5) Uani 1 1 d U
H24 H 0.0567 0.3250 0.6111 0.117 Uiso 1 1 calc R
O3 O 0.0828(3) 0.3617(3) 0.6378(5) 0.127(5) Uani 1 1 d U
C25 C 0.1048(4) 0.3133(4) 0.6109(7) 0.097(4) Uani 1 1 d U
H25A H 0.1020 0.3195 0.5765 0.116 Uiso 1 1 calc R
H25B H 0.1024 0.2900 0.6123 0.116 Uiso 1 1 calc R
N2 N 0.1391(3) 0.3229(3) 0.6382(6) 0.081(3) Uani 1 1 d U
C26 C 0.1550(4) 0.3393(4) 0.6125(7) 0.081(4) Uani 1 1 d U
H26 H 0.1446 0.3415 0.5794 0.097 Uiso 1 1 calc R
C27 C 0.1874(4) 0.3554(4) 0.6277(7) 0.073(4) Uani 1 1 d U
C28 C 0.1955(5) 0.3785(5) 0.5969(7) 0.106(5) Uani 1 1 d U
H28 H 0.1828 0.3813 0.5651 0.127 Uiso 1 1 calc R
C29 C 0.2229(5) 0.3973(5) 0.6147(8) 0.110(6) Uani 1 1 d U
C30 C 0.2357(5) 0.4196(5) 0.5764(8) 0.148(7) Uani 1 1 d DU
C31 C 0.2193(6) 0.4156(7) 0.5248(8) 0.219(11) Uani 1 1 d DU
C32 C 0.2279(6) 0.4504(5) 0.5981(8) 0.186(10) Uani 1 1 d DU
H32A H 0.2313 0.4481 0.6333 0.278 Uiso 1 1 calc R
H32B H 0.2049 0.4561 0.5849 0.278 Uiso 1 1 calc R
H32C H 0.2424 0.4671 0.5903 0.278 Uiso 1 1 calc R
C33 C 0.2727(5) 0.4173(6) 0.5805(10) 0.183(10) Uani 1 1 d DU
C34 C 0.2392(4) 0.3933(4) 0.6610(7) 0.089(5) Uani 1 1 d U
H34 H 0.2569 0.4074 0.6732 0.107 Uiso 1 1 calc R
C35 C 0.2319(3) 0.3705(3) 0.6912(6) 0.057(3) Uani 1 1 d U
C36 C 0.2048(4) 0.3504(3) 0.6732(7) 0.059(3) Uani 1 1 d U
O4 O 0.1986(2) 0.3271(2) 0.7030(4) 0.065(2) Uani 1 1 d U
C37 C 0.2521(3) 0.3682(3) 0.7427(5) 0.056(3) Uani 1 1 d U
H37A H 0.2459 0.3858 0.7623 0.067 Uiso 1 1 calc R
H37B H 0.2471 0.3479 0.7574 0.067 Uiso 1 1 calc R
C38 C 0.2876(3) 0.3699(3) 0.7430(6) 0.066(4) Uani 1 1 d U
C39 C 0.3057(3) 0.3994(3) 0.7575(6) 0.073(5) Uani 1 1 d U
H39 H 0.2947 0.4157 0.7711 0.088 Uiso 1 1 calc R
C40 C 0.3372(4) 0.4049(3) 0.7530(7) 0.090(5) Uani 1 1 d U
C41 C 0.3546(3) 0.4366(3) 0.7689(7) 0.096(5) Uani 1 1 d DU
C42 C 0.3298(3) 0.4637(3) 0.7606(7) 0.122(7) Uani 1 1 d DU
H42A H 0.3416 0.4840 0.7664 0.182 Uiso 1 1 calc R
H42B H 0.3147 0.4617 0.7829 0.182 Uiso 1 1 calc R
H42C H 0.3172 0.4630 0.7272 0.182 Uiso 1 1 calc R
C43 C 0.3830(3) 0.4426(3) 0.7443(7) 0.108(6) Uani 1 1 d DU
H43A H 0.3751 0.4423 0.7092 0.162 Uiso 1 1 calc R
H43B H 0.3997 0.4260 0.7536 0.162 Uiso 1 1 calc R
H43C H 0.3928 0.4633 0.7543 0.162 Uiso 1 1 calc R
C44 C 0.3682(4) 0.4347(4) 0.8232(6) 0.112(5) Uani 1 1 d DU
H44A H 0.3787 0.4549 0.8347 0.169 Uiso 1 1 calc R
H44B H 0.3846 0.4176 0.8300 0.169 Uiso 1 1 calc R
H44C H 0.3502 0.4303 0.8399 0.169 Uiso 1 1 calc R
C45 C 0.3525(4) 0.3816(4) 0.7321(7) 0.094(5) Uani 1 1 d U
H45 H 0.3744 0.3852 0.7276 0.113 Uiso 1 1 calc R
C46 C 0.3369(3) 0.3520(3) 0.7168(7) 0.082(5) Uani 1 1 d U
C47 C 0.3047(3) 0.3465(3) 0.7237(6) 0.065(4) Uani 1 1 d U
O5 O 0.2888(2) 0.3183(2) 0.7126(4) 0.071(2) Uani 1 1 d U
C48 C 0.3559(4) 0.3314(3) 0.6917(7) 0.093(5) Uani 1 1 d U
H48 H 0.3769 0.3384 0.6874 0.111 Uiso 1 1 calc R
N3 N 0.3455(3) 0.3035(3) 0.6747(6) 0.090(3) Uani 1 1 d U
C49 C 0.3664(4) 0.2868(4) 0.6431(8) 0.109(5) Uani 1 1 d U
H49A H 0.3525 0.2815 0.6113 0.131 Uiso 1 1 calc R
H49B H 0.3842 0.3012 0.6378 0.131 Uiso 1 1 calc R
C50 C 0.3811(4) 0.2574(4) 0.6677(9) 0.116(5) Uani 1 1 d U
O6 O 0.3763(7) 0.2367(6) 0.6183(13) 0.149(9) Uani 0.50 1 d PU
O6' O 0.4102(5) 0.2705(5) 0.7102(11) 0.117(7) Uani 0.50 1 d PU
C51 C 0.3611(4) 0.2408(3) 0.6992(8) 0.105(5) Uani 1 1 d U
H51A H 0.3685 0.2185 0.7041 0.126 Uiso 1 1 calc R
H51B H 0.3651 0.2512 0.7313 0.126 Uiso 1 1 calc R
N4 N 0.3251(3) 0.2414(3) 0.6777(6) 0.092(3) Uani 1 1 d U
C52 C 0.3105(4) 0.2159(4) 0.6629(7) 0.095(5) Uani 1 1 d U
H52 H 0.3237 0.1973 0.6643 0.114 Uiso 1 1 calc R
C53 C 0.2746(4) 0.2123(3) 0.6436(7) 0.079(4) Uani 1 1 d U
C54 C 0.2630(4) 0.1834(3) 0.6224(7) 0.089(5) Uani 1 1 d U
H54 H 0.2789 0.1677 0.6196 0.107 Uiso 1 1 calc R
C55 C 0.2301(4) 0.1757(4) 0.6053(7) 0.093(5) Uani 1 1 d U
C56 C 0.2190(4) 0.1438(4) 0.5877(7) 0.107(5) Uani 1 1 d DU
C57 C 0.2361(5) 0.1182(4) 0.6199(8) 0.194(10) Uani 1 1 d DU
H57A H 0.2596 0.1180 0.6187 0.291 Uiso 1 1 calc R
H57B H 0.2263 0.0976 0.6090 0.291 Uiso 1 1 calc R
H57C H 0.2337 0.1221 0.6532 0.291 Uiso 1 1 calc R
C58 C 0.2239(6) 0.1421(5) 0.5366(7) 0.200(10) Uani 1 1 d DU
H58A H 0.2140 0.1608 0.5187 0.300 Uiso 1 1 calc R
H58B H 0.2133 0.1229 0.5211 0.300 Uiso 1 1 calc R
H58C H 0.2475 0.1414 0.5366 0.300 Uiso 1 1 calc R
C59 C 0.1824(4) 0.1387(4) 0.5839(8) 0.138(8) Uani 1 1 d DU
H59A H 0.1700 0.1524 0.5585 0.207 Uiso 1 1 calc R
H59B H 0.1766 0.1439 0.6149 0.207 Uiso 1 1 calc R
H59C H 0.1769 0.1165 0.5759 0.207 Uiso 1 1 calc R
C60 C 0.2085(4) 0.2010(4) 0.6073(7) 0.090(5) Uani 1 1 d U
H60 H 0.1857 0.1979 0.5938 0.108 Uiso 1 1 calc R
C61 C 0.2184(4) 0.2310(3) 0.6281(7) 0.087(5) Uani 1 1 d U
C62 C 0.2521(4) 0.2367(3) 0.6474(6) 0.073(4) Uani 1 1 d U
O7 O 0.2610(2) 0.2651(2) 0.6695(4) 0.079(2) Uani 1 1 d U
C63 C 0.1939(3) 0.2585(4) 0.6215(7) 0.093(5) Uani 1 1 d U
H63A H 0.1950 0.2698 0.5912 0.111 Uiso 1 1 calc R
H63B H 0.2007 0.2737 0.6485 0.111 Uiso 1 1 calc R
C64 C 0.1577(4) 0.2485(4) 0.6196(10) 0.103(4) Uani 1 1 d U
C65 C 0.1376(5) 0.2395(4) 0.5789(9) 0.133(6) Uani 1 1 d U
H65 H 0.1450 0.2399 0.5493 0.159 Uiso 1 1 calc R
C66 C 0.1050(6) 0.2295(6) 0.5794(12) 0.157(6) Uani 1 1 d U
C67 C 0.0817(5) 0.2226(6) 0.5270(10) 0.224(10) Uani 1 1 d DU
C68 C 0.1005(6) 0.2090(7) 0.4913(10) 0.280(15) Uani 1 1 d DU
H68A H 0.0883 0.1909 0.4746 0.419 Uiso 1 1 calc R
H68B H 0.1223 0.2020 0.5085 0.419 Uiso 1 1 calc R
H68C H 0.1030 0.2253 0.4675 0.419 Uiso 1 1 calc R
C69 C 0.0635(8) 0.2522(7) 0.5082(13) 0.320(18) Uani 1 1 d DU
C70 C 0.0570(8) 0.1968(8) 0.5336(13) 0.344(17) Uani 1 1 d DU
C71 C 0.0954(5) 0.2273(5) 0.6210(11) 0.147(6) Uani 1 1 d U
H71 H 0.0734 0.2207 0.6204 0.176 Uiso 1 1 calc R
C72 C 0.1157(4) 0.2341(4) 0.6661(10) 0.114(4) Uani 1 1 d U
C73 C 0.1494(4) 0.2468(4) 0.6634(10) 0.101(4) Uani 1 1 d U
O8 O 0.1655(2) 0.2556(2) 0.7068(5) 0.087(2) Uani 1 1 d U
C74 C 0.1003(5) 0.2348(5) 0.7072(11) 0.135(5) Uani 1 1 d U
H74 H 0.0775 0.2295 0.7011 0.162 Uiso 1 1 calc R
N5 N 0.1139(4) 0.2419(4) 0.7519(9) 0.131(4) Uani 1 1 d U
C75 C 0.0889(5) 0.2439(5) 0.7863(10) 0.154(6) Uani 1 1 d U
H75A H 0.0812 0.2661 0.7866 0.185 Uiso 1 1 calc R
H75B H 0.0695 0.2307 0.7724 0.185 Uiso 1 1 calc R
C76 C 0.1014(6) 0.2338(6) 0.8373(12) 0.159(6) Uani 1 1 d U
H76 H 0.0846 0.2379 0.8574 0.191 Uiso 1 1 calc R
O9 O 0.1090(3) 0.1986(3) 0.8358(8) 0.184(7) Uani 1 1 d U
C77 C 0.1326(5) 0.2506(5) 0.8571(9) 0.142(5) Uani 1 1 d U
H77A H 0.1292 0.2734 0.8497 0.171 Uiso 1 1 calc R
H77B H 0.1373 0.2484 0.8928 0.171 Uiso 1 1 calc R
N6 N 0.1609(4) 0.2405(3) 0.8403(8) 0.128(4) Uani 1 1 d U
C78 C 0.1812(5) 0.2234(4) 0.8689(9) 0.129(5) Uani 1 1 d U
H78 H 0.1772 0.2209 0.9006 0.154 Uiso 1 1 calc R
C79 C 0.2099(5) 0.2073(5) 0.8589(10) 0.129(6) Uani 1 1 d U
C80 C 0.2249(5) 0.1841(5) 0.8918(9) 0.143(6) Uani 1 1 d U
H80 H 0.2190 0.1822 0.9225 0.172 Uiso 1 1 calc R
C81 C 0.2488(5) 0.1635(5) 0.8791(10) 0.143(6) Uani 1 1 d U
C82 C 0.2641(5) 0.1368(6) 0.9151(10) 0.193(9) Uani 1 1 d DU
C83 C 0.2481(7) 0.1066(6) 0.8949(13) 0.36(2) Uani 1 1 d DU
H83A H 0.2390 0.0957 0.9198 0.540 Uiso 1 1 calc R
H83B H 0.2645 0.0930 0.8845 0.540 Uiso 1 1 calc R
H83C H 0.2303 0.1114 0.8672 0.540 Uiso 1 1 calc R
C84 C 0.2615(7) 0.1436(8) 0.9668(10) 0.288(15) Uani 1 1 d DU
H84A H 0.2383 0.1467 0.9682 0.432 Uiso 1 1 calc R
H84B H 0.2741 0.1628 0.9782 0.432 Uiso 1 1 calc R
H84C H 0.2705 0.1256 0.9874 0.432 Uiso 1 1 calc R
C85 C 0.3007(5) 0.1339(5) 0.9154(9) 0.182(10) Uani 1 1 d DU
H85A H 0.3100 0.1161 0.9361 0.273 Uiso 1 1 calc R
H85B H 0.3119 0.1535 0.9279 0.273 Uiso 1 1 calc R
H85C H 0.3037 0.1301 0.8823 0.273 Uiso 1 1 calc R
C86 C 0.2585(4) 0.1692(4) 0.8353(9) 0.119(6) Uani 1 1 d U
H86 H 0.2765 0.1573 0.8286 0.142 Uiso 1 1 calc R
C87 C 0.2444(4) 0.1897(4) 0.8032(9) 0.103(5) Uani 1 1 d U
C88 C 0.2199(4) 0.2111(4) 0.8136(8) 0.102(4) Uani 1 1 d U
O10 O 0.2072(2) 0.2343(2) 0.7829(5) 0.090(3) Uani 1 1 d U
C89 C 0.2540(3) 0.1935(3) 0.7560(7) 0.088(4) Uani 1 1 d U
H89A H 0.2470 0.2147 0.7426 0.106 Uiso 1 1 calc R
H89B H 0.2426 0.1773 0.7331 0.106 Uiso 1 1 calc R
C90 C 0.2915(3) 0.1900(3) 0.7613(7) 0.085(4) Uani 1 1 d U
C91 C 0.3018(3) 0.1614(4) 0.7513(7) 0.099(6) Uani 1 1 d U
H91 H 0.2867 0.1454 0.7371 0.119 Uiso 1 1 calc R
C92 C 0.3383(3) 0.1556(3) 0.7634(7) 0.091(5) Uani 1 1 d U
C93 C 0.3512(3) 0.1214(3) 0.7479(7) 0.099(5) Uani 1 1 d DU
C94 C 0.3464(4) 0.1192(4) 0.6938(6) 0.120(6) Uani 1 1 d DU
H94A H 0.3553 0.0989 0.6851 0.181 Uiso 1 1 calc R
H94B H 0.3581 0.1367 0.6819 0.181 Uiso 1 1 calc R
H94C H 0.3228 0.1204 0.6792 0.181 Uiso 1 1 calc R
C95 C 0.3322(3) 0.0956(3) 0.7681(7) 0.115(7) Uani 1 1 d DU
H95A H 0.3085 0.0995 0.7578 0.173 Uiso 1 1 calc R
H95B H 0.3383 0.0958 0.8035 0.173 Uiso 1 1 calc R
H95C H 0.3376 0.0749 0.7560 0.173 Uiso 1 1 calc R
C96 C 0.3876(3) 0.1171(3) 0.7714(6) 0.101(6) Uani 1 1 d DU
H96A H 0.3901 0.1167 0.8067 0.151 Uiso 1 1 calc R
H96B H 0.4004 0.1347 0.7621 0.151 Uiso 1 1 calc R
H96C H 0.3956 0.0970 0.7606 0.151 Uiso 1 1 calc R
C97 C 0.3589(4) 0.1770(4) 0.7890(7) 0.098(5) Uani 1 1 d U
H97 H 0.3818 0.1727 0.7981 0.118 Uiso 1 1 calc R
C98 C 0.3455(3) 0.2068(3) 0.8026(7) 0.091(5) Uani 1 1 d U
C99 C 0.3119(3) 0.2134(3) 0.7874(7) 0.085(5) Uani 1 1 d U
O11 O 0.2986(2) 0.2411(2) 0.7953(4) 0.083(2) Uani 1 1 d U
C100 C 0.3681(4) 0.2269(4) 0.8319(8) 0.104(6) Uani 1 1 d U
H100 H 0.3898 0.2187 0.8418 0.124 Uiso 1 1 calc R
N7 N 0.3635(3) 0.2550(3) 0.8471(6) 0.103(4) Uani 1 1 d U
C101 C 0.3899(4) 0.2721(4) 0.8817(9) 0.132(6) Uani 1 1 d U
H10A H 0.4080 0.2571 0.8944 0.158 Uiso 1 1 calc R
H10B H 0.3807 0.2796 0.9095 0.158 Uiso 1 1 calc R
C102 C 0.4045(5) 0.3016(5) 0.8577(11) 0.173(8) Uani 1 1 d U
H102 H 0.4233 0.2954 0.8424 0.207 Uiso 1 1 calc R
O12 O 0.4137(5) 0.3228(5) 0.8944(10) 0.282(13) Uani 1 1 d U
C103 C 0.3771(4) 0.3179(4) 0.8224(9) 0.124(5) Uani 1 1 d U
H10C H 0.3837 0.3402 0.8194 0.148 Uiso 1 1 calc R
H10D H 0.3755 0.3078 0.7904 0.148 Uiso 1 1 calc R
N8 N 0.3443(3) 0.3178(3) 0.8335(6) 0.095(4) Uani 1 1 d U
C104 C 0.3332(4) 0.3438(4) 0.8468(7) 0.089(5) Uani 1 1 d U
H104 H 0.3471 0.3619 0.8495 0.107 Uiso 1 1 calc R
C27B C 0.4488(3) -0.0032(3) 0.8667(6) 0.072(4) Uani 1 1 d U
C28B C 0.4233(4) 0.0053(4) 0.8878(6) 0.084(5) Uani 1 1 d U
H28B H 0.4084 -0.0106 0.8938 0.101 Uiso 1 1 calc R
O1S O 0.2875(3) 0.2974(4) 0.5940(5) 0.132(4) Uani 1 1 d U
C1S C 0.2611(7) 0.3218(7) 0.5872(9) 0.197(12) Uani 1 1 d U
H1S1 H 0.2416 0.3138 0.5645 0.295 Uiso 1 1 calc R
H1S2 H 0.2689 0.3412 0.5742 0.295 Uiso 1 1 calc R
H1S3 H 0.2552 0.3264 0.6183 0.295 Uiso 1 1 calc R
Ba1A Ba 0.0000 0.01841(3) 0.7500 0.0770(5) Uani 1 2 d SU
Cu1A Cu -0.00993(5) 0.08985(4) 0.67196(11) 0.1079(10) Uani 1 1 d U
Cu2A Cu -0.02747(4) -0.05886(4) 0.78759(8) 0.0678(6) Uani 1 1 d U
O1A O 0.0391(2) -0.01485(19) 0.7043(4) 0.076(3) Uani 1 1 d U
C1A C 0.0585(4) -0.0068(3) 0.6738(7) 0.074(4) Uani 1 1 d U
C2A C 0.0555(4) -0.0215(4) 0.6285(7) 0.083(4) Uani 1 1 d U
C3A C 0.0760(4) -0.0118(4) 0.5975(7) 0.093(5) Uani 1 1 d U
H3A H 0.0737 -0.0217 0.5669 0.112 Uiso 1 1 calc R
C4A C 0.0987(5) 0.0112(4) 0.6098(9) 0.104(5) Uani 1 1 d U
C5A C 0.1228(4) 0.0187(4) 0.5761(7) 0.124(6) Uani 1 1 d DU
C6A C 0.1078(5) 0.0151(4) 0.5227(7) 0.146(7) Uani 1 1 d DU
H6A1 H 0.1247 0.0189 0.5038 0.219 Uiso 1 1 calc R
H6A2 H 0.0899 0.0305 0.5134 0.219 Uiso 1 1 calc R
H6A3 H 0.0990 -0.0064 0.5165 0.219 Uiso 1 1 calc R
C7A C 0.1525(5) -0.0027(6) 0.5900(10) 0.242(13) Uani 1 1 d DU
H7A1 H 0.1638 -0.0043 0.5629 0.362 Uiso 1 1 calc R
H7A2 H 0.1453 -0.0238 0.5981 0.362 Uiso 1 1 calc R
H7A3 H 0.1677 0.0063 0.6182 0.362 Uiso 1 1 calc R
C8A C 0.1344(5) 0.0529(4) 0.5851(7) 0.154(8) Uani 1 1 d DU
H8A1 H 0.1415 0.0565 0.6200 0.231 Uiso 1 1 calc R
H8A2 H 0.1162 0.0673 0.5720 0.231 Uiso 1 1 calc R
H8A3 H 0.1529 0.0569 0.5692 0.231 Uiso 1 1 calc R
C9A C 0.1021(4) 0.0252(3) 0.6564(7) 0.088(4) Uani 1 1 d U
H9A H 0.1189 0.0406 0.6666 0.105 Uiso 1 1 calc R
C10A C 0.0816(4) 0.0170(3) 0.6873(7) 0.082(4) Uani 1 1 d U
C11A C 0.0880(3) 0.0326(3) 0.7374(6) 0.075(4) Uani 1 1 d U
H11C H 0.0703 0.0269 0.7546 0.089 Uiso 1 1 calc R
H11D H 0.1093 0.0253 0.7569 0.089 Uiso 1 1 calc R
C12A C 0.0887(4) 0.0685(3) 0.7305(7) 0.091(5) Uani 1 1 d U
C13A C 0.1183(4) 0.0830(3) 0.7407(7) 0.101(6) Uani 1 1 d U
H13A H 0.1364 0.0696 0.7537 0.121 Uiso 1 1 calc R
C14A C 0.1268(4) 0.1155(4) 0.7349(8) 0.115(5) Uani 1 1 d U
C15A C 0.1577(4) 0.1317(3) 0.7492(8) 0.122(6) Uani 1 1 d DU
C16A C 0.1830(4) 0.1111(3) 0.7322(8) 0.157(9) Uani 1 1 d DU
H16D H 0.2049 0.1206 0.7421 0.235 Uiso 1 1 calc R
H16E H 0.1773 0.1093 0.6969 0.235 Uiso 1 1 calc R
H16F H 0.1830 0.0899 0.7466 0.235 Uiso 1 1 calc R
C17A C 0.1648(4) 0.1353(4) 0.8033(7) 0.125(6) Uani 1 1 d DU
H17D H 0.1461 0.1458 0.8131 0.187 Uiso 1 1 calc R
H17E H 0.1848 0.1480 0.8137 0.187 Uiso 1 1 calc R
H17F H 0.1680 0.1142 0.8184 0.187 Uiso 1 1 calc R
C18A C 0.1596(4) 0.1634(3) 0.7250(8) 0.138(8) Uani 1 1 d DU
H18D H 0.1426 0.1775 0.7326 0.208 Uiso 1 1 calc R
H18E H 0.1560 0.1604 0.6899 0.208 Uiso 1 1 calc R
H18F H 0.1814 0.1728 0.7368 0.208 Uiso 1 1 calc R
C19A C 0.0960(4) 0.1307(4) 0.7086(8) 0.116(6) Uani 1 1 d U
H19A H 0.0979 0.1520 0.6983 0.140 Uiso 1 1 calc R
C20A C 0.0638(4) 0.1171(4) 0.6970(9) 0.117(6) Uani 1 1 d U
C21A C 0.0612(4) 0.0865(4) 0.7104(8) 0.106(5) Uani 1 1 d U
O2A O 0.0315(2) 0.0712(2) 0.7032(5) 0.100(4) Uani 1 1 d U
C22A C 0.0399(4) 0.1373(4) 0.6746(9) 0.130(7) Uani 1 1 d U
H22A H 0.0460 0.1587 0.6706 0.156 Uiso 1 1 calc R
N1A N 0.0100(4) 0.1295(3) 0.6588(7) 0.121(5) Uani 1 1 d U
C23A C -0.0136(4) 0.1523(4) 0.6277(9) 0.147(6) Uani 1 1 d U
H23C H -0.0007 0.1689 0.6152 0.177 Uiso 1 1 calc R
H23D H -0.0264 0.1406 0.5996 0.177 Uiso 1 1 calc R
C24A C -0.0366(5) 0.1675(4) 0.6545(11) 0.158(7) Uani 1 1 d U
O3A O -0.0121(7) 0.1914(6) 0.7018(14) 0.177(10) Uani 0.50 1 d PU
O3A' O -0.0696(7) 0.1713(7) 0.6119(14) 0.171(9) Uani 0.50 1 d PU
C25A C -0.0466(4) 0.1445(4) 0.6942(9) 0.137(6) Uani 1 1 d U
H25C H -0.0293 0.1452 0.7241 0.164 Uiso 1 1 calc R
H25D H -0.0675 0.1519 0.7022 0.164 Uiso 1 1 calc R
N2A N -0.0507(3) 0.1113(3) 0.6763(7) 0.115(5) Uani 1 1 d U
C26A C -0.0797(4) 0.0995(4) 0.6663(8) 0.113(6) Uani 1 1 d U
H26A H -0.0976 0.1125 0.6707 0.136 Uiso 1 1 calc R
C27A C -0.0871(4) 0.0661(3) 0.6479(8) 0.099(5) Uani 1 1 d U
C28A C -0.1196(4) 0.0602(3) 0.6356(7) 0.090(5) Uani 1 1 d U
H28A H -0.1347 0.0766 0.6387 0.108 Uiso 1 1 calc R
C29A C -0.1320(4) 0.0308(4) 0.6185(7) 0.092(5) Uani 1 1 d U
C30A C -0.1681(4) 0.0236(4) 0.6038(8) 0.137(7) Uani 1 1 d DU
C31A C -0.1845(5) 0.0306(7) 0.6444(9) 0.243(13) Uani 1 1 d DU
H31D H -0.2026 0.0456 0.6337 0.365 Uiso 1 1 calc R
H31E H -0.1685 0.0399 0.6712 0.365 Uiso 1 1 calc R
H31F H -0.1933 0.0109 0.6552 0.365 Uiso 1 1 calc R
C32A C -0.1815(6) 0.0439(7) 0.5607(10) 0.283(15) Uani 1 1 d DU
H32D H -0.1976 0.0588 0.5689 0.424 Uiso 1 1 calc R
H32E H -0.1923 0.0304 0.5338 0.424 Uiso 1 1 calc R
H32F H -0.1634 0.0556 0.5513 0.424 Uiso 1 1 calc R
C33A C -0.1734(6) -0.0111(4) 0.5898(13) 0.290(16) Uani 1 1 d DU
H33D H -0.1904 -0.0200 0.6054 0.436 Uiso 1 1 calc R
H33E H -0.1527 -0.0227 0.6004 0.436 Uiso 1 1 calc R
H33F H -0.1805 -0.0128 0.5546 0.436 Uiso 1 1 calc R
C34A C -0.1066(4) 0.0063(3) 0.6207(7) 0.085(5) Uani 1 1 d U
H34A H -0.1133 -0.0147 0.6113 0.102 Uiso 1 1 calc R
C35A C -0.0738(4) 0.0124(3) 0.6359(7) 0.086(5) Uani 1 1 d U
C36A C -0.0620(4) 0.0433(3) 0.6519(7) 0.088(4) Uani 1 1 d U
O4A O -0.0308(2) 0.0488(2) 0.6693(5) 0.094(3) Uani 1 1 d U
C37A C -0.0482(4) -0.0126(3) 0.6279(6) 0.077(4) Uani 1 1 d U
H37C H -0.0269 -0.0080 0.6499 0.092 Uiso 1 1 calc R
H37D H -0.0449 -0.0108 0.5943 0.092 Uiso 1 1 calc R
C38A C -0.0586(4) -0.0476(3) 0.6368(7) 0.071(4) Uani 1 1 d U
C39A C -0.0784(4) -0.0632(4) 0.5986(7) 0.077(4) Uani 1 1 d U
H39A H -0.0844 -0.0526 0.5684 0.092 Uiso 1 1 calc R
C40A C -0.0902(4) -0.0950(4) 0.6030(7) 0.077(4) Uani 1 1 d U
C41A C -0.1122(4) -0.1094(3) 0.5583(6) 0.103(5) Uani 1 1 d DU
C42A C -0.1426(4) -0.0889(3) 0.5419(7) 0.116(6) Uani 1 1 d DU
H42D H -0.1526 -0.0843 0.5696 0.174 Uiso 1 1 calc R
H42E H -0.1585 -0.1003 0.5172 0.174 Uiso 1 1 calc R
H42F H -0.1363 -0.0691 0.5283 0.174 Uiso 1 1 calc R
C43A C -0.1226(5) -0.1424(3) 0.5691(7) 0.134(7) Uani 1 1 d DU
H43D H -0.1034 -0.1566 0.5740 0.201 Uiso 1 1 calc R
H43E H -0.1394 -0.1501 0.5418 0.201 Uiso 1 1 calc R
H43F H -0.1317 -0.1420 0.5984 0.201 Uiso 1 1 calc R
C44A C -0.0940(5) -0.1120(4) 0.5167(7) 0.135(7) Uani 1 1 d DU
H44D H -0.0836 -0.0916 0.5124 0.203 Uiso 1 1 calc R
H44E H -0.1096 -0.1176 0.4869 0.203 Uiso 1 1 calc R
H44F H -0.0770 -0.1285 0.5242 0.203 Uiso 1 1 calc R
C45A C -0.0790(4) -0.1080(4) 0.6472(7) 0.078(4) Uani 1 1 d U
H45A H -0.0851 -0.1294 0.6514 0.093 Uiso 1 1 calc R
C46A C -0.0600(4) -0.0935(3) 0.6860(6) 0.062(3) Uani 1 1 d U
C47A C -0.0476(4) -0.0607(3) 0.6838(7) 0.063(3) Uani 1 1 d U
O5A O -0.0300(2) -0.0474(2) 0.7212(4) 0.064(2) Uani 1 1 d U
C48A C -0.0493(3) -0.1129(3) 0.7303(6) 0.056(3) Uani 1 1 d U
H48A H -0.0554 -0.1346 0.7272 0.067 Uiso 1 1 calc R
N3A N -0.0332(3) -0.1048(3) 0.7715(5) 0.074(3) Uani 1 1 d U
C49A C -0.0229(4) -0.1312(3) 0.8057(6) 0.075(4) Uani 1 1 d U
C50A C -0.0268(4) -0.1244(4) 0.8563(6) 0.078(4) Uani 1 1 d U
H50A H -0.0186 -0.1436 0.8758 0.093 Uiso 1 1 calc R
O6A O -0.0614(3) -0.1217(3) 0.8578(5) 0.114(4) Uani 1 1 d U
C51A C -0.0068(4) -0.0964(4) 0.8820(6) 0.086(4) Uani 1 1 d U
H51C H -0.0085 -0.0956 0.9164 0.104 Uiso 1 1 calc R
H51D H 0.0167 -0.0985 0.8804 0.104 Uiso 1 1 calc R
N4A N -0.0213(3) -0.0665(3) 0.8558(5) 0.071(3) Uani 1 1 d U
C52A C -0.0351(4) -0.0494(4) 0.8855(7) 0.077(4) Uani 1 1 d U
H52A H -0.0314 -0.0557 0.9184 0.093 Uiso 1 1 calc R
Ba1B Ba 0.5000 0.04231(3) 0.7500 0.0641(5) Uani 1 2 d SU
Cu1B Cu 0.51361(4) -0.02930(4) 0.82794(9) 0.0840(8) Uani 1 1 d U
Cu2B Cu 0.45878(4) 0.11996(4) 0.71843(8) 0.0706(6) Uani 1 1 d U
O1B O 0.5534(2) 0.07566(19) 0.7874(4) 0.066(3) Uani 1 1 d U
C1B C 0.5807(4) 0.0655(3) 0.8139(7) 0.070(4) Uani 1 1 d U
C2B C 0.5936(5) 0.0778(4) 0.8604(8) 0.088(5) Uani 1 1 d U
C3B C 0.6227(6) 0.0657(5) 0.8877(8) 0.134(7) Uani 1 1 d U
H3B H 0.6317 0.0759 0.9175 0.160 Uiso 1 1 calc R
C4B C 0.6390(6) 0.0405(5) 0.8754(9) 0.142(7) Uani 1 1 d U
C5B C 0.6740(6) 0.0294(5) 0.9016(9) 0.173(9) Uani 1 1 d DU
C6B C 0.6989(6) 0.0556(6) 0.9128(11) 0.248(14) Uani 1 1 d DU
H6B1 H 0.6949 0.0713 0.8867 0.372 Uiso 1 1 calc R
H6B2 H 0.7212 0.0468 0.9159 0.372 Uiso 1 1 calc R
H6B3 H 0.6971 0.0658 0.9433 0.372 Uiso 1 1 calc R
C7B C 0.6882(9) 0.0026(8) 0.8785(12) 0.39(2) Uani 1 1 d DU
H7B1 H 0.6813 0.0042 0.8433 0.578 Uiso 1 1 calc R
H7B2 H 0.6804 -0.0175 0.8895 0.578 Uiso 1 1 calc R
H7B3 H 0.7124 0.0034 0.8877 0.578 Uiso 1 1 calc R
C8B C 0.6649(6) 0.0181(6) 0.9485(10) 0.231(12) Uani 1 1 d DU
H8B1 H 0.6842 0.0081 0.9691 0.347 Uiso 1 1 calc R
H8B2 H 0.6468 0.0027 0.9411 0.347 Uiso 1 1 calc R
H8B3 H 0.6580 0.0363 0.9656 0.347 Uiso 1 1 calc R
C9B C 0.6259(5) 0.0295(4) 0.8290(8) 0.104(6) Uani 1 1 d U
H9B H 0.6372 0.0128 0.8169 0.124 Uiso 1 1 calc R
C10B C 0.5988(4) 0.0406(3) 0.8006(7) 0.071(4) Uani 1 1 d U
C11B C 0.5864(3) 0.0269(3) 0.7492(6) 0.059(3) Uani 1 1 d U
H11E H 0.5994 0.0358 0.7267 0.071 Uiso 1 1 calc R
H11F H 0.5629 0.0326 0.7373 0.071 Uiso 1 1 calc R
C12B C 0.5904(3) -0.0100(3) 0.7519(6) 0.064(4) Uani 1 1 d U
C13B C 0.6162(3) -0.0252(3) 0.7376(6) 0.069(4) Uani 1 1 d U
H13B H 0.6300 -0.0133 0.7211 0.083 Uiso 1 1 calc R
C14B C 0.6227(3) -0.0566(3) 0.7461(6) 0.072(4) Uani 1 1 d U
C15B C 0.6535(3) -0.0712(3) 0.7298(6) 0.078(4) Uani 1 1 d DU
C16B C 0.6469(4) -0.0719(4) 0.6758(6) 0.097(5) Uani 1 1 d DU
H16G H 0.6442 -0.0502 0.6632 0.145 Uiso 1 1 calc R
H16H H 0.6266 -0.0840 0.6637 0.145 Uiso 1 1 calc R
H16I H 0.6654 -0.0821 0.6651 0.145 Uiso 1 1 calc R
C19B C 0.6043(4) -0.0726(3) 0.7738(7) 0.092(5) Uani 1 1 d U
H19B H 0.6099 -0.0940 0.7825 0.110 Uiso 1 1 calc R
C20B C 0.5775(4) -0.0589(3) 0.7899(7) 0.088(5) Uani 1 1 d U
C21B C 0.5683(3) -0.0269(3) 0.7779(6) 0.069(4) Uani 1 1 d U
O2B O 0.5434(2) -0.0120(2) 0.7896(4) 0.070(3) Uani 1 1 d U
C22B C 0.5608(4) -0.0789(4) 0.8196(8) 0.109(6) Uani 1 1 d U
H22B H 0.5684 -0.1000 0.8255 0.131 Uiso 1 1 calc R
N1B N 0.5360(3) -0.0695(3) 0.8389(6) 0.100(5) Uani 1 1 d U
C23B C 0.5266(5) -0.0913(4) 0.8759(8) 0.127(6) Uani 1 1 d U
H23E H 0.5249 -0.0792 0.9053 0.153 Uiso 1 1 calc R
H23F H 0.5435 -0.1080 0.8850 0.153 Uiso 1 1 calc R
C24B C 0.4920(4) -0.1067(5) 0.8527(10) 0.152(7) Uani 1 1 d U
H24B H 0.4945 -0.1275 0.8367 0.182 Uiso 1 1 calc R
O3B O 0.4787(5) -0.1106(6) 0.8976(9) 0.249(10) Uani 1 1 d U
C25B C 0.4679(4) -0.0847(4) 0.8204(9) 0.127(5) Uani 1 1 d U
H25E H 0.4705 -0.0870 0.7866 0.152 Uiso 1 1 calc R
H25F H 0.4451 -0.0909 0.8218 0.152 Uiso 1 1 calc R
N2B N 0.4731(3) -0.0503(3) 0.8353(6) 0.099(5) Uani 1 1 d U
C26B C 0.4494(4) -0.0353(3) 0.8518(7) 0.085(5) Uani 1 1 d U
H26B H 0.4305 -0.0476 0.8537 0.102 Uiso 1 1 calc R
C17B C 0.6845(3) -0.0520(3) 0.7483(7) 0.113(6) Uani 1 1 d DU
H17G H 0.7039 -0.0654 0.7492 0.169 Uiso 1 1 calc R
H17H H 0.6843 -0.0442 0.7809 0.169 Uiso 1 1 calc R
H17I H 0.6852 -0.0339 0.7267 0.169 Uiso 1 1 calc R
C18B C 0.6600(3) -0.1050(3) 0.7493(6) 0.093(5) Uani 1 1 d DU
H18G H 0.6398 -0.1176 0.7399 0.139 Uiso 1 1 calc R
H18H H 0.6666 -0.1044 0.7847 0.139 Uiso 1 1 calc R
H18I H 0.6777 -0.1146 0.7358 0.139 Uiso 1 1 calc R
C29B C 0.4183(4) 0.0360(4) 0.9006(7) 0.092(5) Uani 1 1 d U
C30B C 0.3916(4) 0.0464(4) 0.9268(8) 0.144(7) Uani 1 1 d DU
C31B C 0.3663(6) 0.0210(5) 0.9211(13) 0.317(17) Uani 1 1 d DU
H31G H 0.3746 0.0020 0.9078 0.475 Uiso 1 1 calc R
H31H H 0.3462 0.0283 0.8990 0.475 Uiso 1 1 calc R
H31I H 0.3612 0.0161 0.9527 0.475 Uiso 1 1 calc R
C32B C 0.4053(6) 0.0518(7) 0.9800(8) 0.254(13) Uani 1 1 d DU
H32G H 0.3871 0.0530 0.9972 0.381 Uiso 1 1 calc R
H32H H 0.4177 0.0718 0.9842 0.381 Uiso 1 1 calc R
H32I H 0.4200 0.0343 0.9929 0.381 Uiso 1 1 calc R
C33B C 0.3759(5) 0.0771(5) 0.9063(10) 0.228(13) Uani 1 1 d DU
H33G H 0.3558 0.0725 0.8822 0.342 Uiso 1 1 calc R
H33H H 0.3914 0.0888 0.8909 0.342 Uiso 1 1 calc R
H33I H 0.3704 0.0899 0.9324 0.342 Uiso 1 1 calc R
C34B C 0.4421(4) 0.0576(4) 0.8953(6) 0.085(5) Uani 1 1 d U
H34B H 0.4407 0.0786 0.9069 0.102 Uiso 1 1 calc R
C35B C 0.4685(4) 0.0495(3) 0.8733(6) 0.075(4) Uani 1 1 d U
C36B C 0.4713(3) 0.0190(3) 0.8566(6) 0.072(4) Uani 1 1 d U
O4B O 0.4954(2) 0.0123(2) 0.8316(4) 0.073(3) Uani 1 1 d U
C37B C 0.4964(3) 0.0745(3) 0.8738(6) 0.075(4) Uani 1 1 d U
H37E H 0.5129 0.0720 0.9044 0.090 Uiso 1 1 calc R
H37F H 0.5076 0.0695 0.8470 0.090 Uiso 1 1 calc R
C38B C 0.4858(3) 0.1093(3) 0.8692(7) 0.064(3) Uani 1 1 d U
C39B C 0.4838(4) 0.1247(4) 0.9129(7) 0.083(4) Uani 1 1 d U
H39B H 0.4892 0.1133 0.9425 0.100 Uiso 1 1 calc R
C40B C 0.4739(4) 0.1572(4) 0.9134(8) 0.090(4) Uani 1 1 d U
C41B C 0.4751(5) 0.1738(4) 0.9602(8) 0.140(7) Uani 1 1 d DU
C42B C 0.5079(6) 0.1885(7) 0.9735(11) 0.294(16) Uani 1 1 d DU
H42G H 0.5171 0.1848 1.0079 0.441 Uiso 1 1 calc R
H42H H 0.5060 0.2114 0.9673 0.441 Uiso 1 1 calc R
H42I H 0.5226 0.1792 0.9542 0.441 Uiso 1 1 calc R
C43B C 0.4691(8) 0.1525(6) 1.0004(9) 0.258(14) Uani 1 1 d DU
H43G H 0.4819 0.1330 1.0008 0.386 Uiso 1 1 calc R
H43H H 0.4455 0.1473 0.9951 0.386 Uiso 1 1 calc R
H43I H 0.4758 0.1635 1.0314 0.386 Uiso 1 1 calc R
C44B C 0.4477(7) 0.1982(7) 0.9518(10) 0.297(16) Uani 1 1 d DU
H44G H 0.4360 0.1974 0.9786 0.445 Uiso 1 1 calc R
H44H H 0.4322 0.1935 0.9214 0.445 Uiso 1 1 calc R
H44I H 0.4571 0.2194 0.9502 0.445 Uiso 1 1 calc R
C45B C 0.4639(4) 0.1713(4) 0.8664(7) 0.081(4) Uani 1 1 d U
H45B H 0.4555 0.1923 0.8644 0.098 Uiso 1 1 calc R
C46B C 0.4658(4) 0.1557(4) 0.8237(7) 0.075(4) Uani 1 1 d U
C47B C 0.4763(3) 0.1231(3) 0.8218(7) 0.066(3) Uani 1 1 d U
O5B O 0.4790(2) 0.10876(19) 0.7840(4) 0.060(2) Uani 1 1 d U
C48B C 0.4594(4) 0.1732(4) 0.7778(7) 0.075(4) Uani 1 1 d U
H48B H 0.4550 0.1950 0.7816 0.090 Uiso 1 1 calc R
N3B N 0.4584(3) 0.1655(3) 0.7350(6) 0.076(3) Uani 1 1 d U
C49B C 0.4563(4) 0.1916(3) 0.7007(7) 0.089(4) Uani 1 1 d U
C50B C 0.4341(4) 0.1856(3) 0.6488(7) 0.085(4) Uani 1 1 d U
H50B H 0.4347 0.2048 0.6283 0.102 Uiso 1 1 calc R
O6B O 0.4000(3) 0.1808(3) 0.6563(5) 0.121(4) Uani 1 1 d U
C51B C 0.4460(4) 0.1568(3) 0.6241(7) 0.085(4) Uani 1 1 d U
H51E H 0.4335 0.1553 0.5902 0.102 Uiso 1 1 calc R
H51F H 0.4697 0.1593 0.6234 0.102 Uiso 1 1 calc R
N4B N 0.4412(3) 0.1267(3) 0.6508(5) 0.069(3) Uani 1 1 d U
C52B C 0.4198(4) 0.1077(3) 0.6244(7) 0.079(4) Uani 1 1 d U
H52B H 0.4121 0.1137 0.5917 0.094 Uiso 1 1 calc R
O2S O 0.5427(4) -0.0189(5) 0.9116(7) 0.179(7) Uani 1 1 d U
C2S C 0.5643(7) 0.0058(8) 0.9169(12) 0.239(16) Uani 1 1 d U
H2S1 H 0.5623 0.0181 0.9456 0.358 Uiso 1 1 calc R
H2S2 H 0.5592 0.0194 0.8882 0.358 Uiso 1 1 calc R
H2S3 H 0.5868 -0.0023 0.9208 0.358 Uiso 1 1 calc R
O1W O 0.4727(4) 0.2946(4) 0.6457(5) 0.096(5) Uiso 0.75 1 d P
O2W O 0.0891(5) 0.4040(5) 0.5269(7) 0.075(6) Uiso 0.50 1 d P
O3W O 0.1526(6) 0.3375(7) 0.4563(9) 0.112(9) Uiso 0.50 1 d PU
04W O 0.1582(10) 0.3163(10) 0.4609(14) 0.070(12) Uiso 0.25 1 d PU
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'
Cu Cu 0.3201 1.2651 '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
O10 Ba1 O7 114.2(3) . .
O10 Ba1 O4 115.3(3) . .
O7 Ba1 O4 94.9(3) . .
O10 Ba1 O1 95.7(3) . .
O7 Ba1 O1 121.0(3) . .
O4 Ba1 O1 117.2(3) . .
O10 Ba1 O5 161.9(3) . .
O7 Ba1 O5 57.0(3) . .
O4 Ba1 O5 82.2(3) . .
O1 Ba1 O5 78.7(3) . .
O10 Ba1 O2 69.6(3) . .
O7 Ba1 O2 139.1(3) . .
O4 Ba1 O2 52.8(3) . .
O1 Ba1 O2 98.0(3) . .
O5 Ba1 O2 127.9(2) . .
O10 Ba1 O11 80.7(3) . .
O7 Ba1 O11 80.0(3) . .
O4 Ba1 O11 163.7(3) . .
O1 Ba1 O11 55.2(3) . .
O5 Ba1 O11 82.0(3) . .
O2 Ba1 O11 138.0(3) . .
O10 Ba1 O8 52.8(3) . .
O7 Ba1 O8 95.4(3) . .
O4 Ba1 O8 68.9(3) . .
O1 Ba1 O8 140.8(3) . .
O5 Ba1 O8 138.5(3) . .
O2 Ba1 O8 52.7(3) . .
O11 Ba1 O8 126.7(2) . .
O10 Ba1 Cu2 133.5(2) . .
O7 Ba1 Cu2 29.6(2) . .
O4 Ba1 Cu2 100.2(2) . .
O1 Ba1 Cu2 93.5(2) . .
O5 Ba1 Cu2 31.81(17) . .
O2 Ba1 Cu2 153.0(2) . .
O11 Ba1 Cu2 67.8(2) . .
O8 Ba1 Cu2 124.6(2) . .
O10 Ba1 Cu3 30.0(2) . .
O7 Ba1 Cu3 121.8(2) . .
O4 Ba1 Cu3 85.39(19) . .
O1 Ba1 Cu3 109.6(2) . .
O5 Ba1 Cu3 167.34(19) . .
O2 Ba1 Cu3 43.05(17) . .
O11 Ba1 Cu3 110.49(18) . .
O8 Ba1 Cu3 31.5(2) . .
Cu2 Ba1 Cu3 150.68(6) . .
O10 Ba1 Cu1 85.7(2) . .
O7 Ba1 Cu1 108.2(2) . .
O4 Ba1 Cu1 29.65(19) . .
O1 Ba1 Cu1 124.4(2) . .
O5 Ba1 Cu1 111.76(18) . .
O2 Ba1 Cu1 31.4(2) . .
O11 Ba1 Cu1 166.15(19) . .
O8 Ba1 Cu1 43.01(16) . .
Cu2 Ba1 Cu1 124.64(6) . .
Cu3 Ba1 Cu1 55.78(5) . .
O10 Ba1 Cu4 100.1(3) . .
O7 Ba1 Cu4 93.5(2) . .
O4 Ba1 Cu4 135.86(19) . .
O1 Ba1 Cu4 29.3(2) . .
O5 Ba1 Cu4 66.7(2) . .
O2 Ba1 Cu4 126.8(2) . .
O11 Ba1 Cu4 30.82(18) . .
O8 Ba1 Cu4 152.7(2) . .
Cu2 Ba1 Cu4 69.34(5) . .
Cu3 Ba1 Cu4 125.12(6) . .
Cu1 Ba1 Cu4 153.04(5) . .
N2 Cu1 O4 92.0(5) . .
N2 Cu1 O2 173.5(5) . .
O4 Cu1 O2 84.0(4) . .
N2 Cu1 N1 94.0(6) . .
O4 Cu1 N1 159.8(5) . .
O2 Cu1 N1 91.4(5) . .
N2 Cu1 Cu3 130.6(4) . .
O4 Cu1 Cu3 105.2(3) . .
O2 Cu1 Cu3 46.4(3) . .
N1 Cu1 Cu3 85.3(4) . .
N2 Cu1 Ba1 118.0(4) . .
O4 Cu1 Ba1 43.4(3) . .
O2 Cu1 Ba1 55.8(3) . .
N1 Cu1 Ba1 144.0(4) . .
Cu3 Cu1 Ba1 61.83(5) . .
O7 Cu2 N3 170.7(6) . .
O7 Cu2 O5 88.7(4) . .
N3 Cu2 O5 93.9(4) . .
O7 Cu2 N4 92.6(4) . .
N3 Cu2 N4 89.6(5) . .
O5 Cu2 N4 149.9(6) . .
O7 Cu2 O1S 85.1(5) . .
N3 Cu2 O1S 85.6(6) . .
O5 Cu2 O1S 104.9(5) . .
N4 Cu2 O1S 105.1(6) . .
O7 Cu2 Ba1 43.6(3) . .
N3 Cu2 Ba1 142.9(4) . .
O5 Cu2 Ba1 53.0(3) . .
N4 Cu2 Ba1 110.8(4) . .
O1S Cu2 Ba1 116.3(3) . .
O7 Cu2 Cu4 93.1(4) . .
N3 Cu2 Cu4 96.0(5) . .
O5 Cu2 Cu4 62.4(3) . .
N4 Cu2 Cu4 87.6(5) . .
O1S Cu2 Cu4 167.2(3) . .
Ba1 Cu2 Cu4 56.16(4) . .
O10 Cu3 O8 85.7(5) . .
O10 Cu3 N5 159.2(6) . .
O8 Cu3 N5 91.5(7) . .
O10 Cu3 N6 91.3(6) . .
O8 Cu3 N6 172.6(6) . .
N5 Cu3 N6 93.7(8) . .
O10 Cu3 Cu1 105.7(3) . .
O8 Cu3 Cu1 47.0(3) . .
N5 Cu3 Cu1 87.0(5) . .
N6 Cu3 Cu1 127.9(4) . .
O10 Cu3 Ba1 43.5(3) . .
O8 Cu3 Ba1 58.8(3) . .
N5 Cu3 Ba1 146.8(6) . .
N6 Cu3 Ba1 114.7(5) . .
Cu1 Cu3 Ba1 62.39(5) . .
O1 Cu4 O11 89.1(4) . .
O1 Cu4 N7 164.7(6) . .
O11 Cu4 N7 94.2(5) . .
O1 Cu4 N8 93.9(4) . .
O11 Cu4 N8 152.2(6) . .
N7 Cu4 N8 90.1(5) . .
O1 Cu4 Ba1 43.2(3) . .
O11 Cu4 Ba1 55.3(3) . .
N7 Cu4 Ba1 146.9(5) . .
N8 Cu4 Ba1 111.0(4) . .
O1 Cu4 Cu2 91.5(3) . .
O11 Cu4 Cu2 64.2(3) . .
N7 Cu4 Cu2 103.4(5) . .
N8 Cu4 Cu2 88.0(5) . .
Ba1 Cu4 Cu2 54.49(4) . .
C1 O1 Cu4 125.0(8) . .
C1 O1 Ba1 117.4(8) . .
Cu4 O1 Ba1 107.5(4) . .
C10 C1 O1 120.4(13) . .
C10 C1 C2 119.1(14) . .
O1 C1 C2 120.4(13) . .
C3 C2 C1 119.9(14) . .
C3 C2 C104 114.6(13) . .
C1 C2 C104 125.4(14) . .
C4 C3 C2 120.8(14) . .
C3 C4 C9 117.1(15) . .
C3 C4 C5 118.5(15) . .
C9 C4 C5 124.3(15) . .
C7 C5 C6 110.9(15) . .
C7 C5 C4 108.0(15) . .
C6 C5 C4 112.2(14) . .
C7 C5 C8 105.7(14) . .
C6 C5 C8 110.7(13) . .
C4 C5 C8 109.2(14) . .
C10 C9 C4 123.0(15) . .
C1 C10 C9 120.0(14) . .
C1 C10 C11 119.3(13) . .
C9 C10 C11 120.2(14) . .
C12 C11 C10 116.6(12) . .
C21 C12 C13 121.1(17) . .
C21 C12 C11 121.0(16) . .
C13 C12 C11 117.6(18) . .
C14 C13 C12 120(2) . .
C13 C14 C19 119(2) . .
C13 C14 C15 114(2) . .
C19 C14 C15 126.8(18) . .
C16 C15 C18 108.1(18) . .
C16 C15 C17 114.4(19) . .
C18 C15 C17 110.0(16) . .
C16 C15 C14 113(2) . .
C18 C15 C14 106.4(18) . .
C17 C15 C14 104.2(18) . .
C20 C19 C14 121.4(19) . .
C19 C20 C22 116.0(18) . .
C19 C20 C21 122(2) . .
C22 C20 C21 121.8(19) . .
O2 C21 C12 121.5(15) . .
O2 C21 C20 121.1(18) . .
C12 C21 C20 116.9(18) . .
C21 O2 Cu1 125.3(10) . .
C21 O2 Ba1 137.7(10) . .
Cu1 O2 Ba1 92.8(4) . .
C20 C22 N1 132.8(16) . .
C22 N1 C23 120.9(14) . .
C22 N1 Cu1 116.9(11) . .
C23 N1 Cu1 122.1(12) . .
C24 C23 N1 116.6(14) . .
O3 C24 C23 110.0(17) . .
O3 C24 C25 113.1(15) . .
C23 C24 C25 109.4(13) . .
C24 C25 N2 110.5(14) . .
C26 N2 C25 113.0(16) . .
C26 N2 Cu1 123.8(12) . .
C25 N2 Cu1 122.7(12) . .
N2 C26 C27 128.5(18) . .
C36 C27 C28 123.6(17) . .
C36 C27 C26 118.3(17) . .
C28 C27 C26 117.3(18) . .
C29 C28 C27 117.2(19) . .
C34 C29 C28 119.1(19) . .
C34 C29 C30 123.7(19) . .
C28 C29 C30 117(2) . .
C31 C30 C32 114.0(16) . .
C31 C30 C33 108.5(16) . .
C32 C30 C33 109.0(15) . .
C31 C30 C29 116.5(19) . .
C32 C30 C29 95.8(16) . .
C33 C30 C29 112.6(16) . .
C29 C34 C35 124.3(19) . .
C34 C35 C36 117.3(16) . .
C34 C35 C37 119.7(15) . .
C36 C35 C37 123.0(14) . .
C27 C36 O4 125.0(15) . .
C27 C36 C35 118.5(16) . .
O4 C36 C35 116.5(15) . .
C36 O4 Cu1 120.9(9) . .
C36 O4 Ba1 130.3(8) . .
Cu1 O4 Ba1 106.9(4) . .
C38 C37 C35 110.5(12) . .
C47 C38 C39 116.0(11) . .
C47 C38 C37 123.7(12) . .
C39 C38 C37 119.7(11) . .
C40 C39 C38 124.5(12) . .
C39 C40 C45 117.3(13) . .
C39 C40 C41 121.5(13) . .
C45 C40 C41 121.2(13) . .
C43 C41 C42 111.6(12) . .
C43 C41 C44 108.0(12) . .
C42 C41 C44 107.1(13) . .
C43 C41 C40 111.9(12) . .
C42 C41 C40 110.4(12) . .
C44 C41 C40 107.6(13) . .
C40 C45 C46 122.3(13) . .
C47 C46 C45 119.1(13) . .
C47 C46 C48 126.4(13) . .
C45 C46 C48 114.4(13) . .
O5 C47 C38 116.5(11) . .
O5 C47 C46 122.7(11) . .
C38 C47 C46 120.8(12) . .
C47 O5 Cu2 125.9(8) . .
C47 O5 Ba1 137.1(8) . .
Cu2 O5 Ba1 95.2(3) . .
N3 C48 C46 123.0(13) . .
C48 N3 C49 116.0(12) . .
C48 N3 Cu2 127.5(10) . .
C49 N3 Cu2 115.9(10) . .
C50 C49 N3 109.6(15) . .
C49 C50 C51 116.2(14) . .
C49 C50 O6' 103.3(15) . .
C51 C50 O6' 97.7(18) . .
C49 C50 O6 94.7(19) . .
C51 C50 O6 106.0(16) . .
O6' C50 O6 139.9(17) . .
N4 C51 C50 112.0(17) . .
C52 N4 C51 119.3(12) . .
C52 N4 Cu2 125.4(11) . .
C51 N4 Cu2 115.2(9) . .
N4 C52 C53 125.7(14) . .
C54 C53 C62 119.7(14) . .
C54 C53 C52 118.4(12) . .
C62 C53 C52 121.9(13) . .
C55 C54 C53 125.4(13) . .
C54 C55 C60 113.5(14) . .
C54 C55 C56 123.0(13) . .
C60 C55 C56 123.5(15) . .
C55 C56 C57 112.3(15) . .
C55 C56 C58 105.9(16) . .
C57 C56 C58 114.3(15) . .
C55 C56 C59 112.9(13) . .
C57 C56 C59 106.4(14) . .
C58 C56 C59 104.9(14) . .
C55 C60 C61 124.2(14) . .
C62 C61 C60 119.5(13) . .
C62 C61 C63 119.7(13) . .
C60 C61 C63 119.9(14) . .
O7 C62 C53 123.8(13) . .
O7 C62 C61 118.6(12) . .
C53 C62 C61 117.5(13) . .
C62 O7 Cu2 124.3(8) . .
C62 O7 Ba1 119.2(9) . .
Cu2 O7 Ba1 106.8(4) . .
C61 C63 C64 114.3(14) . .
C65 C64 C73 123(2) . .
C65 C64 C63 122(2) . .
C73 C64 C63 114.4(19) . .
C64 C65 C66 120(3) . .
C71 C66 C65 120(3) . .
C71 C66 C67 125(3) . .
C65 C66 C67 116(3) . .
C69 C67 C68 111.7(19) . .
C69 C67 C70 109.5(17) . .
C68 C67 C70 105.2(17) . .
C69 C67 C66 110(2) . .
C68 C67 C66 113(2) . .
C70 C67 C66 108(2) . .
C66 C71 C72 124(2) . .
C71 C72 C74 117.1(19) . .
C71 C72 C73 114(2) . .
C74 C72 C73 127(2) . .
O8 C73 C64 130.9(18) . .
O8 C73 C72 110(2) . .
C64 C73 C72 119(2) . .
C73 O8 Cu3 134.1(12) . .
C73 O8 Ba1 133.7(12) . .
Cu3 O8 Ba1 89.7(5) . .
N5 C74 C72 127.7(19) . .
C74 N5 C75 113.8(19) . .
C74 N5 Cu3 120.7(16) . .
C75 N5 Cu3 125.3(18) . .
C76 C75 N5 116.3(19) . .
C77 C76 C75 109(2) . .
C77 C76 O9 108.0(18) . .
C75 C76 O9 107(2) . .
N6 C77 C76 117(2) . .
C78 N6 C77 116(2) . .
C78 N6 Cu3 123.9(15) . .
C77 N6 Cu3 118.4(16) . .
N6 C78 C79 127(2) . .
C80 C79 C88 120(2) . .
C80 C79 C78 118(2) . .
C88 C79 C78 122(2) . .
C79 C80 C81 120(2) . .
C86 C81 C80 118(2) . .
C86 C81 C82 123(2) . .
C80 C81 C82 119(2) . .
C83 C82 C84 114.4(18) . .
C83 C82 C85 107.2(17) . .
C84 C82 C85 106.3(16) . .
C83 C82 C81 106.2(19) . .
C84 C82 C81 113(2) . .
C85 C82 C81 109.4(17) . .
C87 C86 C81 124(2) . .
C86 C87 C88 121(2) . .
C86 C87 C89 122.3(19) . .
C88 C87 C89 116.8(17) . .
O10 C88 C87 121.8(19) . .
O10 C88 C79 120.7(17) . .
C87 C88 C79 117.5(19) . .
C88 O10 Cu3 122.0(9) . .
C88 O10 Ba1 129.4(9) . .
Cu3 O10 Ba1 106.5(4) . .
C87 C89 C90 111.1(15) . .
C91 C90 C99 124.5(14) . .
C91 C90 C89 115.4(13) . .
C99 C90 C89 117.9(13) . .
C90 C91 C92 116.9(15) . .
C97 C92 C91 120.6(14) . .
C97 C92 C93 122.2(13) . .
C91 C92 C93 117.0(12) . .
C94 C93 C95 111.7(13) . .
C94 C93 C96 110.1(12) . .
C95 C93 C96 107.0(11) . .
C94 C93 C92 110.3(13) . .
C95 C93 C92 108.0(11) . .
C96 C93 C92 109.7(12) . .
C92 C97 C98 119.2(14) . .
C99 C98 C100 124.4(15) . .
C99 C98 C97 119.9(15) . .
C100 C98 C97 115.7(13) . .
O11 C99 C98 122.8(14) . .
O11 C99 C90 118.9(13) . .
C98 C99 C90 118.3(13) . .
C99 O11 Cu4 126.6(9) . .
C99 O11 Ba1 136.8(10) . .
Cu4 O11 Ba1 93.9(3) . .
N7 C100 C98 128.8(15) . .
C100 N7 C101 121.6(14) . .
C100 N7 Cu4 122.8(12) . .
C101 N7 Cu4 115.4(11) . .
N7 C101 C102 112.9(18) . .
O12 C102 C103 105(2) . .
O12 C102 C101 105(3) . .
C103 C102 C101 109.7(15) . .
N8 C103 C102 117.5(19) . .
C104 N8 C103 117.9(13) . .
C104 N8 Cu4 124.7(11) . .
C103 N8 Cu4 117.3(10) . .
N8 C104 C2 124.8(14) . .
C28B C27B C36B 121.6(15) . .
C28B C27B C26B 116.2(13) . .
C36B C27B C26B 121.9(14) . .
C27B C28B C29B 122.4(15) . .
C1S O1S Cu2 110.6(12) . .
O1A Ba1A O1A 116.6(4) 2_556 .
O1A Ba1A O4A 94.0(3) 2_556 2_556
O1A Ba1A O4A 115.5(3) . 2_556
O1A Ba1A O4A 115.5(3) 2_556 .
O1A Ba1A O4A 94.0(3) . .
O4A Ba1A O4A 123.1(5) 2_556 .
O1A Ba1A O2A 163.7(3) 2_556 .
O1A Ba1A O2A 79.3(3) . .
O4A Ba1A O2A 81.3(3) 2_556 .
O4A Ba1A O2A 56.6(3) . .
O1A Ba1A O2A 79.3(3) 2_556 2_556
O1A Ba1A O2A 163.7(3) . 2_556
O4A Ba1A O2A 56.6(3) 2_556 2_556
O4A Ba1A O2A 81.3(3) . 2_556
O2A Ba1A O2A 85.0(4) . 2_556
O1A Ba1A O5A 69.5(3) 2_556 2_556
O1A Ba1A O5A 53.3(3) . 2_556
O4A Ba1A O5A 96.4(3) 2_556 2_556
O4A Ba1A O5A 138.3(3) . 2_556
O2A Ba1A O5A 126.4(2) . 2_556
O2A Ba1A O5A 137.3(3) 2_556 2_556
O1A Ba1A O5A 53.3(3) 2_556 .
O1A Ba1A O5A 69.6(3) . .
O4A Ba1A O5A 138.3(3) 2_556 .
O4A Ba1A O5A 96.4(3) . .
O2A Ba1A O5A 137.3(3) . .
O2A Ba1A O5A 126.4(2) 2_556 .
O5A Ba1A O5A 51.4(3) 2_556 .
O1A Ba1A Cu2A 85.95(19) 2_556 2_556
O1A Ba1A Cu2A 30.71(19) . 2_556
O4A Ba1A Cu2A 123.0(2) 2_556 2_556
O4A Ba1A Cu2A 107.3(2) . 2_556
O2A Ba1A Cu2A 109.80(19) . 2_556
O2A Ba1A Cu2A 165.1(2) 2_556 2_556
O5A Ba1A Cu2A 31.4(2) 2_556 2_556
O5A Ba1A Cu2A 42.07(16) . 2_556
O1A Ba1A Cu2A 30.71(19) 2_556 .
O1A Ba1A Cu2A 85.95(19) . .
O4A Ba1A Cu2A 107.3(2) 2_556 .
O4A Ba1A Cu2A 123.1(2) . .
O2A Ba1A Cu2A 165.1(2) . .
O2A Ba1A Cu2A 109.80(19) 2_556 .
O5A Ba1A Cu2A 42.07(16) 2_556 .
O5A Ba1A Cu2A 31.4(2) . .
Cu2A Ba1A Cu2A 55.37(6) 2_556 .
O1A Ba1A Cu1A 98.2(2) 2_556 2_556
O1A Ba1A Cu1A 135.3(2) . 2_556
O4A Ba1A Cu1A 30.1(2) 2_556 2_556
O4A Ba1A Cu1A 95.2(2) . 2_556
O2A Ba1A Cu1A 69.9(2) . 2_556
O2A Ba1A Cu1A 31.23(19) 2_556 2_556
O5A Ba1A Cu1A 125.9(2) 2_556 2_556
O5A Ba1A Cu1A 151.48(19) . 2_556
Cu2A Ba1A Cu1A 152.72(5) 2_556 2_556
Cu2A Ba1A Cu1A 123.43(5) . 2_556
O1A Ba1A Cu1A 135.3(2) 2_556 .
O1A Ba1A Cu1A 98.2(2) . .
O4A Ba1A Cu1A 95.2(2) 2_556 .
O4A Ba1A Cu1A 30.1(2) . .
O2A Ba1A Cu1A 31.23(19) . .
O2A Ba1A Cu1A 69.9(2) 2_556 .
O5A Ba1A Cu1A 151.48(19) 2_556 .
O5A Ba1A Cu1A 125.9(2) . .
Cu2A Ba1A Cu1A 123.43(5) 2_556 .
Cu2A Ba1A Cu1A 152.72(5) . .
Cu1A Ba1A Cu1A 71.24(9) 2_556 .
O4A Cu1A O2A 90.0(4) . .
O4A Cu1A N1A 166.8(7) . .
O2A Cu1A N1A 93.9(5) . .
O4A Cu1A N2A 91.8(5) . .
O2A Cu1A N2A 149.8(7) . .
N1A Cu1A N2A 91.1(5) . .
O4A Cu1A Ba1A 44.6(4) . .
O2A Cu1A Ba1A 54.3(3) . .
N1A Cu1A Ba1A 144.9(5) . .
N2A Cu1A Ba1A 109.4(4) . .
N4A Cu2A O5A 173.5(4) . .
N4A Cu2A O1A 91.5(5) . 2_556
O5A Cu2A O1A 84.9(4) . 2_556
N4A Cu2A N3A 92.9(5) . .
O5A Cu2A N3A 92.4(5) . .
O1A Cu2A N3A 159.1(5) 2_556 .
N4A Cu2A Ba1A 117.1(3) . .
O5A Cu2A Ba1A 56.8(3) . .
O1A Cu2A Ba1A 44.6(3) 2_556 .
N3A Cu2A Ba1A 145.6(4) . .
C1A O1A Cu2A 120.9(8) . 2_556
C1A O1A Ba1A 133.2(8) . .
Cu2A O1A Ba1A 104.7(4) 2_556 .
O1A C1A C10A 118.5(17) . .
O1A C1A C2A 121.5(15) . .
C10A C1A C2A 119.9(16) . .
C3A C2A C1A 119.3(17) . .
C3A C2A C52A 117.3(18) . 2_556
C1A C2A C52A 122.9(16) . 2_556
C4A C3A C2A 122(2) . .
C3A C4A C9A 117.9(18) . .
C3A C4A C5A 120(2) . .
C9A C4A C5A 122.0(18) . .
C7A C5A C6A 110.1(15) . .
C7A C5A C8A 108.1(15) . .
C6A C5A C8A 108.1(13) . .
C7A C5A C4A 108.2(15) . .
C6A C5A C4A 114.0(17) . .
C8A C5A C4A 108.2(15) . .
C10A C9A C4A 121.6(18) . .
C9A C10A C1A 119.1(19) . .
C9A C10A C11A 117.5(16) . .
C1A C10A C11A 123.0(15) . .
C12A C11A C10A 108.3(14) . .
C13A C12A C21A 118.2(14) . .
C13A C12A C11A 117.6(14) . .
C21A C12A C11A 123.9(14) . .
C12A C13A C14A 130.1(16) . .
C15A C14A C13A 130.5(16) . .
C15A C14A C19A 124.1(14) . .
C13A C14A C19A 105.4(14) . .
C14A C15A C17A 108.0(15) . .
C14A C15A C18A 114.8(15) . .
C17A C15A C18A 110.8(14) . .
C14A C15A C16A 105.8(14) . .
C17A C15A C16A 112.2(15) . .
C18A C15A C16A 105.1(12) . .
C20A C19A C14A 127.3(14) . .
C21A C20A C22A 129.6(16) . .
C21A C20A C19A 116.3(16) . .
C22A C20A C19A 114.1(14) . .
C20A C21A O2A 121.8(15) . .
C20A C21A C12A 122.1(15) . .
O2A C21A C12A 116.1(13) . .
C21A O2A Cu1A 124.3(9) . .
C21A O2A Ba1A 137.7(10) . .
Cu1A O2A Ba1A 94.4(3) . .
N1A C22A C20A 124.4(15) . .
C22A N1A C23A 120.4(14) . .
C22A N1A Cu1A 125.3(12) . .
C23A N1A Cu1A 114.3(11) . .
C24A C23A N1A 113(2) . .
C23A C24A C25A 112.5(14) . .
C23A C24A O3A' 101(2) . .
C25A C24A O3A' 106.2(18) . .
C23A C24A O3A 107.2(18) . .
C25A C24A O3A 90(2) . .
O3A' C24A O3A 138.4(17) . .
N2A C25A C24A 111.2(18) . .
C26A N2A C25A 118.6(13) . .
C26A N2A Cu1A 126.5(12) . .
C25A N2A Cu1A 114.9(10) . .
N2A C26A C27A 123.8(14) . .
C28A C27A C36A 125.4(15) . .
C28A C27A C26A 112.7(13) . .
C36A C27A C26A 121.1(16) . .
C27A C28A C29A 122.4(14) . .
C28A C29A C34A 113.7(14) . .
C28A C29A C30A 123.5(14) . .
C34A C29A C30A 122.5(15) . .
C31A C30A C32A 111.3(16) . .
C31A C30A C29A 109.7(17) . .
C32A C30A C29A 107.0(16) . .
C31A C30A C33A 109.2(16) . .
C32A C30A C33A 109.2(17) . .
C29A C30A C33A 110.4(15) . .
C35A C34A C29A 122.9(15) . .
C34A C35A C36A 121.5(14) . .
C34A C35A C37A 119.7(15) . .
C36A C35A C37A 118.0(13) . .
O4A C36A C27A 124.5(15) . .
O4A C36A C35A 121.8(13) . .
C27A C36A C35A 113.6(15) . .
C36A O4A Cu1A 125.1(9) . .
C36A O4A Ba1A 119.5(10) . .
Cu1A O4A Ba1A 105.3(5) . .
C35A C37A C38A 113.5(12) . .
C39A C38A C47A 124.8(15) . .
C39A C38A C37A 117.4(16) . .
C47A C38A C37A 117.8(15) . .
C38A C39A C40A 122.2(17) . .
C45A C40A C39A 113.5(17) . .
C45A C40A C41A 129.3(15) . .
C39A C40A C41A 117.2(16) . .
C43A C41A C42A 109.4(13) . .
C43A C41A C40A 110.4(14) . .
C42A C41A C40A 110.0(13) . .
C43A C41A C44A 107.3(13) . .
C42A C41A C44A 108.5(13) . .
C40A C41A C44A 111.1(15) . .
C40A C45A C46A 126.3(17) . .
C45A C46A C47A 122.4(16) . .
C45A C46A C48A 117.0(14) . .
C47A C46A C48A 120.3(15) . .
O5A C47A C38A 128.2(14) . .
O5A C47A C46A 121.1(16) . .
C38A C47A C46A 110.7(16) . .
C47A O5A Cu2A 127.0(10) . .
C47A O5A Ba1A 137.8(9) . .
Cu2A O5A Ba1A 91.8(4) . .
N3A C48A C46A 129.5(14) . .
C48A N3A C49A 115.1(13) . .
C48A N3A Cu2A 119.3(11) . .
C49A N3A Cu2A 125.3(11) . .
N3A C49A C50A 113.7(13) . .
O6A C50A C49A 110.3(14) . .
O6A C50A C51A 111.5(13) . .
C49A C50A C51A 116.3(14) . .
N4A C51A C50A 106.7(13) . .
C52A N4A C51A 108.9(14) . .
C52A N4A Cu2A 124.1(12) . .
C51A N4A Cu2A 125.8(11) . .
N4A C52A C2A 124.8(18) . 2_556
O1B Ba1B O1B 115.8(4) 2_656 .
O1B Ba1B O4B 96.3(3) 2_656 2_656
O1B Ba1B O4B 113.2(3) . 2_656
O1B Ba1B O4B 113.2(3) 2_656 .
O1B Ba1B O4B 96.3(3) . .
O4B Ba1B O4B 123.4(4) 2_656 .
O1B Ba1B O2B 82.5(3) 2_656 2_656
O1B Ba1B O2B 161.1(2) . 2_656
O4B Ba1B O2B 57.2(2) 2_656 2_656
O4B Ba1B O2B 79.3(3) . 2_656
O1B Ba1B O2B 161.1(2) 2_656 .
O1B Ba1B O2B 82.5(3) . .
O4B Ba1B O2B 79.3(3) 2_656 .
O4B Ba1B O2B 57.2(2) . .
O2B Ba1B O2B 79.6(4) 2_656 .
O1B Ba1B O5B 52.2(3) 2_656 .
O1B Ba1B O5B 70.4(2) . .
O4B Ba1B O5B 139.5(3) 2_656 .
O4B Ba1B O5B 94.9(3) . .
O2B Ba1B O5B 128.0(2) 2_656 .
O2B Ba1B O5B 138.9(3) . .
O1B Ba1B O5B 70.4(2) 2_656 2_656
O1B Ba1B O5B 52.2(3) . 2_656
O4B Ba1B O5B 94.9(3) 2_656 2_656
O4B Ba1B O5B 139.5(3) . 2_656
O2B Ba1B O5B 138.9(3) 2_656 2_656
O2B Ba1B O5B 128.0(2) . 2_656
O5B Ba1B O5B 53.8(3) . 2_656
O1B Ba1B Cu1B 132.90(18) 2_656 .
O1B Ba1B Cu1B 100.6(2) . .
O4B Ba1B Cu1B 95.6(2) 2_656 .
O4B Ba1B Cu1B 29.70(19) . .
O2B Ba1B Cu1B 66.6(2) 2_656 .
O2B Ba1B Cu1B 31.44(16) . .
O5B Ba1B Cu1B 124.19(19) . .
O5B Ba1B Cu1B 152.77(18) 2_656 .
O1B Ba1B Cu1B 100.6(2) 2_656 2_656
O1B Ba1B Cu1B 132.90(18) . 2_656
O4B Ba1B Cu1B 29.70(19) 2_656 2_656
O4B Ba1B Cu1B 95.6(2) . 2_656
O2B Ba1B Cu1B 31.44(16) 2_656 2_656
O2B Ba1B Cu1B 66.6(2) . 2_656
O5B Ba1B Cu1B 152.77(18) . 2_656
O5B Ba1B Cu1B 124.19(19) 2_656 2_656
Cu1B Ba1B Cu1B 71.09(8) . 2_656
O1B Ba1B Cu2B 29.77(19) 2_656 .
O1B Ba1B Cu2B 86.1(2) . .
O4B Ba1B Cu2B 108.8(2) 2_656 .
O4B Ba1B Cu2B 120.91(18) . .
O2B Ba1B Cu2B 112.07(18) 2_656 .
O2B Ba1B Cu2B 168.04(19) . .
O5B Ba1B Cu2B 31.2(2) . .
O5B Ba1B Cu2B 44.20(14) 2_656 .
Cu1B Ba1B Cu2B 149.94(4) . .
Cu1B Ba1B Cu2B 124.67(5) 2_656 .
O1B Ba1B Cu2B 86.1(2) 2_656 2_656
O1B Ba1B Cu2B 29.78(19) . 2_656
O4B Ba1B Cu2B 120.91(19) 2_656 2_656
O4B Ba1B Cu2B 108.8(2) . 2_656
O2B Ba1B Cu2B 168.03(19) 2_656 2_656
O2B Ba1B Cu2B 112.07(18) . 2_656
O5B Ba1B Cu2B 44.19(14) . 2_656
O5B Ba1B Cu2B 31.2(2) 2_656 2_656
Cu1B Ba1B Cu2B 124.67(5) . 2_656
Cu1B Ba1B Cu2B 149.94(4) 2_656 2_656
Cu2B Ba1B Cu2B 56.37(6) . 2_656
O4B Cu1B N1B 167.5(6) . .
O4B Cu1B O2B 89.4(4) . .
N1B Cu1B O2B 94.6(4) . .
O4B Cu1B N2B 93.0(4) . .
N1B Cu1B N2B 88.8(5) . .
O2B Cu1B N2B 152.9(6) . .
O4B Cu1B Ba1B 43.6(3) . .
N1B Cu1B Ba1B 145.2(4) . .
O2B Cu1B Ba1B 53.1(3) . .
N2B Cu1B Ba1B 113.9(4) . .
N4B Cu2B O5B 173.1(4) . .
N4B Cu2B O1B 91.1(5) . 2_656
O5B Cu2B O1B 84.2(4) . 2_656
N4B Cu2B N3B 94.2(6) . .
O5B Cu2B N3B 91.9(5) . .
O1B Cu2B N3B 160.8(5) 2_656 .
N4B Cu2B Ba1B 115.5(3) . .
O5B Cu2B Ba1B 57.7(3) . .
O1B Cu2B Ba1B 42.9(3) 2_656 .
N3B Cu2B Ba1B 145.5(4) . .
C1B O1B Cu2B 123.3(9) . 2_656
C1B O1B Ba1B 127.9(8) . .
Cu2B O1B Ba1B 107.3(4) 2_656 .
O1B C1B C10B 123.4(17) . .
O1B C1B C2B 122.3(15) . .
C10B C1B C2B 114.1(16) . .
C3B C2B C1B 120.0(17) . .
C3B C2B C52B 119.3(18) . 2_656
C1B C2B C52B 119.5(17) . 2_656
C4B C3B C2B 125(2) . .
C3B C4B C9B 113(2) . .
C3B C4B C5B 126(2) . .
C9B C4B C5B 119.5(19) . .
C7B C5B C6B 109.5(18) . .
C7B C5B C8B 109.5(18) . .
C6B C5B C8B 109.1(17) . .
C7B C5B C4B 116(2) . .
C6B C5B C4B 114(2) . .
C8B C5B C4B 98(2) . .
C10B C9B C4B 124.9(18) . .
C9B C10B C1B 122.7(18) . .
C9B C10B C11B 120.9(15) . .
C1B C10B C11B 116.3(15) . .
C10B C11B C12B 108.3(12) . .
C13B C12B C21B 121.6(12) . .
C13B C12B C11B 121.9(11) . .
C21B C12B C11B 115.8(11) . .
C14B C13B C12B 122.4(13) . .
C13B C14B C19B 117.6(13) . .
C13B C14B C15B 118.1(12) . .
C19B C14B C15B 123.8(12) . .
C16B C15B C17B 109.2(12) . .
C16B C15B C18B 109.2(12) . .
C17B C15B C18B 107.5(11) . .
C16B C15B C14B 108.6(12) . .
C17B C15B C14B 111.8(11) . .
C18B C15B C14B 110.5(11) . .
C14B C19B C20B 123.4(14) . .
C19B C20B C21B 120.1(13) . .
C19B C20B C22B 116.7(13) . .
C21B C20B C22B 123.2(13) . .
O2B C21B C20B 125.5(12) . .
O2B C21B C12B 120.0(11) . .
C20B C21B C12B 114.5(12) . .
C21B O2B Cu1B 125.9(8) . .
C21B O2B Ba1B 136.1(9) . .
Cu1B O2B Ba1B 95.4(3) . .
N1B C22B C20B 124.7(14) . .
C22B N1B C23B 116.2(13) . .
C22B N1B Cu1B 125.8(10) . .
C23B N1B Cu1B 117.7(10) . .
N1B C23B C24B 107.8(16) . .
O3B C24B C25B 105.3(17) . .
O3B C24B C23B 99(2) . .
C25B C24B C23B 114.9(14) . .
N2B C25B C24B 112.4(18) . .
C26B N2B C25B 118.7(13) . .
C26B N2B Cu1B 122.5(11) . .
C25B N2B Cu1B 118.8(10) . .
N2B C26B C27B 128.0(13) . .
C28B C29B C34B 116.7(14) . .
C28B C29B C30B 124.5(15) . .
C34B C29B C30B 118.1(16) . .
C31B C30B C32B 109.3(16) . .
C31B C30B C33B 109.7(15) . .
C32B C30B C33B 107.1(16) . .
C31B C30B C29B 108.0(16) . .
C32B C30B C29B 111.6(16) . .
C33B C30B C29B 111.0(16) . .
C29B C34B C35B 121.6(15) . .
C36B C35B C34B 120.5(14) . .
C36B C35B C37B 121.0(12) . .
C34B C35B C37B 118.1(14) . .
O4B C36B C35B 119.6(12) . .
O4B C36B C27B 123.8(13) . .
C35B C36B C27B 116.6(13) . .
C36B O4B Cu1B 123.8(8) . .
C36B O4B Ba1B 122.6(8) . .
Cu1B O4B Ba1B 106.7(4) . .
C38B C37B C35B 116.6(11) . .
C39B C38B C47B 125.1(15) . .
C39B C38B C37B 115.7(16) . .
C47B C38B C37B 119.0(15) . .
C38B C39B C40B 121.2(18) . .
C39B C40B C45B 114.5(17) . .
C39B C40B C41B 120.1(19) . .
C45B C40B C41B 125.3(17) . .
C42B C41B C40B 106.6(16) . .
C42B C41B C43B 110.2(18) . .
C40B C41B C43B 114.2(18) . .
C42B C41B C44B 112.1(17) . .
C40B C41B C44B 107.2(17) . .
C43B C41B C44B 106.6(16) . .
C46B C45B C40B 123.3(16) . .
C45B C46B C47B 123.5(18) . .
C45B C46B C48B 119.7(16) . .
C47B C46B C48B 116.6(16) . .
O5B C47B C38B 123.0(14) . .
O5B C47B C46B 124.7(17) . .
C38B C47B C46B 112.1(16) . .
C47B O5B Cu2B 127.2(10) . .
C47B O5B Ba1B 140.3(10) . .
Cu2B O5B Ba1B 91.0(3) . .
N3B C48B C46B 133.7(16) . .
C48B N3B C49B 115.8(14) . .
C48B N3B Cu2B 118.9(12) . .
C49B N3B Cu2B 125.3(12) . .
N3B C49B C50B 116.1(14) . .
O6B C50B C51B 111.3(13) . .
O6B C50B C49B 106.2(14) . .
C51B C50B C49B 111.6(13) . .
N4B C51B C50B 110.3(13) . .
C52B N4B C51B 111.9(14) . .
C52B N4B Cu2B 123.3(11) . .
C51B N4B Cu2B 124.1(11) . .
N4B C52B C2B 127.5(17) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O10 2.651(10) .
Ba1 O7 2.659(10) .
Ba1 O4 2.667(9) .
Ba1 O1 2.702(11) .
Ba1 O5 2.960(9) .
Ba1 O2 3.074(9) .
Ba1 O11 3.101(10) .
Ba1 O8 3.159(10) .
Ba1 Cu2 3.690(2) .
Ba1 Cu3 3.693(2) .
Ba1 Cu1 3.712(2) .
Ba1 Cu4 3.765(2) .
Cu1 N2 1.909(16) .
Cu1 O4 1.919(8) .
Cu1 O2 1.937(12) .
Cu1 N1 1.983(13) .
Cu1 Cu3 3.464(3) .
Cu2 O7 1.904(9) .
Cu2 N3 1.937(11) .
Cu2 O5 1.953(9) .
Cu2 N4 1.971(11) .
Cu2 O1S 2.392(15) .
Cu2 Cu4 4.241(4) .
Cu3 O10 1.925(9) .
Cu3 O8 1.931(14) .
Cu3 N5 1.932(16) .
Cu3 N6 1.95(2) .
Cu4 O1 1.932(9) .
Cu4 O11 1.934(10) .
Cu4 N7 1.943(12) .
Cu4 N8 1.967(12) .
O1 C1 1.385(16) .
C1 C10 1.354(18) .
C1 C2 1.418(18) .
C2 C3 1.411(19) .
C2 C104 1.502(19) .
C3 C4 1.381(19) .
C4 C9 1.39(2) .
C4 C5 1.51(2) .
C5 C7 1.511(14) .
C5 C6 1.511(13) .
C5 C8 1.538(13) .
C9 C10 1.39(2) .
C10 C11 1.574(19) .
C11 C12 1.508(19) .
C12 C21 1.41(2) .
C12 C13 1.42(2) .
C13 C14 1.40(2) .
C14 C19 1.44(3) .
C14 C15 1.68(3) .
C15 C16 1.502(15) .
C15 C18 1.512(14) .
C15 C17 1.514(14) .
C19 C20 1.33(2) .
C20 C22 1.34(2) .
C20 C21 1.45(2) .
C21 O2 1.326(18) .
C22 N1 1.35(2) .
N1 C23 1.53(2) .
C23 C24 1.50(2) .
C24 O3 1.388(18) .
C24 C25 1.51(2) .
C25 N2 1.524(18) .
N2 C26 1.277(19) .
C26 C27 1.49(2) .
C27 C36 1.35(2) .
C27 C28 1.39(2) .
C28 C29 1.39(2) .
C29 C34 1.35(2) .
C29 C30 1.61(3) .
C30 C31 1.488(14) .
C30 C32 1.499(14) .
C30 C33 1.516(14) .
C34 C35 1.363(19) .
C35 C36 1.415(19) .
C35 C37 1.523(19) .
C36 O4 1.355(16) .
C37 C38 1.471(16) .
C38 C47 1.392(17) .
C38 C39 1.467(17) .
C39 C40 1.357(17) .
C40 C45 1.369(19) .
C40 C41 1.538(19) .
C41 C43 1.509(13) .
C41 C42 1.522(12) .
C41 C44 1.524(13) .
C45 C46 1.432(19) .
C46 C47 1.405(17) .
C46 C48 1.454(19) .
C47 O5 1.361(14) .
C48 N3 1.309(17) .
N3 C49 1.538(18) .
C49 C50 1.49(2) .
C50 C51 1.51(2) .
C50 O6' 1.61(3) .
C50 O6 1.62(3) .
C51 N4 1.488(19) .
N4 C52 1.266(17) .
C52 C53 1.48(2) .
C53 C54 1.400(19) .
C53 C62 1.408(18) .
C54 C55 1.39(2) .
C55 C60 1.401(19) .
C55 C56 1.47(2) .
C56 C57 1.492(14) .
C56 C58 1.500(14) .
C56 C59 1.514(13) .
C60 C61 1.42(2) .
C61 C62 1.411(19) .
C61 C63 1.528(19) .
C62 O7 1.364(15) .
C63 C64 1.55(2) .
C64 C65 1.33(2) .
C64 C73 1.35(3) .
C65 C66 1.42(3) .
C66 C71 1.32(4) .
C66 C67 1.62(3) .
C67 C69 1.497(15) .
C67 C68 1.509(15) .
C67 C70 1.534(15) .
C71 C72 1.40(3) .
C72 C74 1.44(3) .
C72 C73 1.51(2) .
C73 O8 1.32(2) .
C74 N5 1.31(3) .
N5 C75 1.56(3) .
C75 C76 1.49(3) .
C76 C77 1.48(3) .
C76 O9 1.52(2) .
C77 N6 1.42(2) .
N6 C78 1.26(2) .
C78 C79 1.45(2) .
C79 C80 1.40(3) .
C79 C88 1.43(3) .
C80 C81 1.42(3) .
C81 C86 1.40(3) .
C81 C82 1.56(3) .
C82 C83 1.493(15) .
C82 C84 1.513(15) .
C82 C85 1.517(14) .
C86 C87 1.30(2) .
C87 C88 1.43(2) .
C87 C89 1.48(2) .
C88 O10 1.341(19) .
C89 C90 1.538(18) .
C90 C91 1.329(19) .
C90 C99 1.40(2) .
C91 C92 1.498(18) .
C92 C97 1.35(2) .
C92 C93 1.63(2) .
C93 C94 1.503(13) .
C93 C95 1.519(12) .
C93 C96 1.528(12) .
C97 C98 1.46(2) .
C98 C99 1.396(19) .
C98 C100 1.40(2) .
C99 O11 1.330(15) .
C100 N7 1.287(18) .
N7 C101 1.49(2) .
C101 C102 1.60(3) .
C102 O12 1.36(3) .
C102 C103 1.51(2) .
C103 N8 1.458(19) .
N8 C104 1.278(17) .
C27B C28B 1.365(18) .
C27B C36B 1.392(18) .
C27B C26B 1.42(2) .
C28B C29B 1.37(2) .
O1S C1S 1.48(2) .
Ba1A O1A 2.669(9) 2_556
Ba1A O1A 2.669(9) .
Ba1A O4A 2.695(12) 2_556
Ba1A O4A 2.696(12) .
Ba1A O2A 3.019(9) .
Ba1A O2A 3.019(9) 2_556
Ba1A O5A 3.079(9) 2_556
Ba1A O5A 3.079(9) .
Ba1A Cu2A 3.679(2) 2_556
Ba1A Cu2A 3.679(2) .
Ba1A Cu1A 3.705(2) 2_556
Ba1A Cu1A 3.705(2) .
Cu1A O4A 1.927(10) .
Cu1A O2A 1.927(10) .
Cu1A N1A 1.935(13) .
Cu1A N2A 1.942(12) .
Cu2A N4A 1.918(14) .
Cu2A O5A 1.919(11) .
Cu2A O1A 1.943(8) 2_556
Cu2A N3A 1.991(12) .
O1A C1A 1.338(17) .
O1A Cu2A 1.943(8) 2_556
C1A C10A 1.38(2) .
C1A C2A 1.40(2) .
C2A C3A 1.40(2) .
C2A C52A 1.45(2) 2_556
C3A C4A 1.35(2) .
C4A C9A 1.42(2) .
C4A C5A 1.55(2) .
C5A C7A 1.509(14) .
C5A C6A 1.516(14) .
C5A C8A 1.523(13) .
C9A C10A 1.38(2) .
C10A C11A 1.53(2) .
C11A C12A 1.526(19) .
C12A C13A 1.347(19) .
C12A C21A 1.39(2) .
C13A C14A 1.43(2) .
C14A C15A 1.43(2) .
C14A C19A 1.48(2) .
C15A C17A 1.503(14) .
C15A C18A 1.509(13) .
C15A C16A 1.514(13) .
C19A C20A 1.43(2) .
C20A C21A 1.35(2) .
C20A C22A 1.36(2) .
C21A O2A 1.369(17) .
C22A N1A 1.27(2) .
N1A C23A 1.51(2) .
C23A C24A 1.48(3) .
C24A C25A 1.60(3) .
C24A O3A' 1.63(4) .
C24A O3A 1.81(4) .
C25A N2A 1.48(2) .
N2A C26A 1.274(19) .
C26A C27A 1.51(2) .
C27A C28A 1.34(2) .
C27A C36A 1.404(19) .
C28A C29A 1.39(2) .
C29A C34A 1.464(19) .
C29A C30A 1.50(2) .
C30A C31A 1.480(14) .
C30A C32A 1.496(14) .
C30A C33A 1.518(14) .
C34A C35A 1.36(2) .
C35A C36A 1.43(2) .
C35A C37A 1.544(19) .
C36A O4A 1.305(17) .
C37A C38A 1.572(19) .
C38A C39A 1.38(2) .
C38A C47A 1.42(2) .
C39A C40A 1.44(2) .
C40A C45A 1.35(2) .
C40A C41A 1.52(2) .
C41A C43A 1.506(13) .
C41A C42A 1.518(13) .
C41A C44A 1.525(13) .
C45A C46A 1.357(19) .
C46A C47A 1.480(19) .
C46A C48A 1.486(19) .
C47A O5A 1.282(17) .
C48A N3A 1.262(16) .
N3A C49A 1.481(18) .
C49A C50A 1.50(2) .
C50A O6A 1.447(17) .
C50A C51A 1.53(2) .
C51A N4A 1.519(18) .
N4A C52A 1.323(18) .
C52A C2A 1.45(2) 2_556
Ba1B O1B 2.648(9) 2_656
Ba1B O1B 2.648(9) .
Ba1B O4B 2.673(10) 2_656
Ba1B O4B 2.673(10) .
Ba1B O2B 2.982(9) 2_656
Ba1B O2B 2.982(9) .
Ba1B O5B 3.142(9) .
Ba1B O5B 3.142(9) 2_656
Ba1B Cu1B 3.711(2) .
Ba1B Cu1B 3.711(2) 2_656
Ba1B Cu2B 3.715(2) .
Ba1B Cu2B 3.715(2) 2_656
Cu1B O4B 1.919(9) .
Cu1B N1B 1.927(11) .
Cu1B O2B 1.944(8) .
Cu1B N2B 1.947(12) .
Cu2B N4B 1.919(14) .
Cu2B O5B 1.927(11) .
Cu2B O1B 1.933(8) 2_656
Cu2B N3B 1.977(12) .
O1B C1B 1.292(17) .
O1B Cu2B 1.933(8) 2_656
C1B C10B 1.388(19) .
C1B C2B 1.41(2) .
C2B C3B 1.39(2) .
C2B C52B 1.47(2) 2_656
C3B C4B 1.34(3) .
C4B C9B 1.39(2) .
C4B C5B 1.55(3) .
C5B C7B 1.487(14) .
C5B C6B 1.502(15) .
C5B C8B 1.527(15) .
C9B C10B 1.32(2) .
C10B C11B 1.55(2) .
C11B C12B 1.566(16) .
C12B C13B 1.376(17) .
C12B C21B 1.470(18) .
C13B C14B 1.364(17) .
C14B C19B 1.378(19) .
C14B C15B 1.569(17) .
C15B C16B 1.493(13) .
C15B C17B 1.514(12) .
C15B C18B 1.532(12) .
C19B C20B 1.406(19) .
C20B C21B 1.425(18) .
C20B C22B 1.46(2) .
C21B O2B 1.307(14) .
C22B N1B 1.320(18) .
N1B C23B 1.501(19) .
C23B C24B 1.58(3) .
C24B O3B 1.49(3) .
C24B C25B 1.52(2) .
C25B N2B 1.51(2) .
N2B C26B 1.330(17) .
C29B C34B 1.37(2) .
C29B C30B 1.52(2) .
C30B C31B 1.484(14) .
C30B C32B 1.509(14) .
C30B C33B 1.510(14) .
C34B C35B 1.407(18) .
C35B C36B 1.382(19) .
C35B C37B 1.565(19) .
C36B O4B 1.365(15) .
C37B C38B 1.531(19) .
C38B C39B 1.41(2) .
C38B C47B 1.44(2) .
C39B C40B 1.43(2) .
C40B C45B 1.43(2) .
C40B C41B 1.49(2) .
C41B C42B 1.473(14) .
C41B C43B 1.508(14) .
C41B C44B 1.513(14) .
C45B C46B 1.39(2) .
C46B C47B 1.45(2) .
C46B C48B 1.47(2) .
C47B O5B 1.254(17) .
C48B N3B 1.244(19) .
N3B C49B 1.457(19) .
C49B C50B 1.58(2) .
C50B O6B 1.485(17) .
C50B C51B 1.53(2) .
C51B N4B 1.511(17) .
N4B C52B 1.309(18) .
C52B C2B 1.47(2) 2_656
O2S C2S 1.36(3) .
O3W 04W 0.93(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.001 -0.004 7567 1652 ' '
2 0.000 0.500 0.500 136 32 ' '
3 0.000 0.500 1.000 136 33 ' '
4 0.098 0.312 0.487 32 4 ' '
5 0.098 0.688 -0.013 32 4 ' '
6 0.127 0.446 0.890 28 5 ' '
7 0.127 0.554 0.390 28 5 ' '
8 0.134 0.451 0.538 28 2 ' '
9 0.134 0.549 0.038 28 2 ' '
10 0.251 0.250 0.500 174 31 ' '
11 0.251 0.750 1.000 174 32 ' '
12 0.244 0.500 1.044 658 113 ' '
13 0.255 0.000 0.676 658 115 ' '
14 0.373 0.054 0.110 28 5 ' '
15 0.367 0.049 0.462 28 3 ' '
16 0.367 0.951 0.962 28 3 ' '
17 0.373 0.946 0.610 28 5 ' '
18 0.404 0.186 0.513 31 5 ' '
19 0.404 0.814 0.013 32 5 ' '
20 0.500 0.000 0.500 136 32 ' '
21 0.500 1.000 1.000 136 33 ' '
22 0.598 0.188 -0.013 32 4 ' '
23 0.598 0.812 0.487 32 4 ' '
24 0.627 0.054 0.390 28 5 ' '
25 0.627 0.946 0.890 28 5 ' '
26 0.634 0.049 0.038 28 2 ' '
27 0.634 0.951 0.538 28 2 ' '
28 0.751 0.250 1.000 174 32 ' '
29 0.751 0.750 0.500 174 31 ' '
30 0.745 0.000 0.682 658 113 ' '
31 0.755 0.500 0.173 658 115 ' '
32 0.866 0.451 0.962 27 3 ' '
33 0.873 0.446 0.610 28 5 ' '
34 0.873 0.554 0.110 28 5 ' '
35 0.866 0.549 0.462 27 3 ' '
36 0.904 0.314 0.013 32 5 ' '
37 0.904 0.686 0.513 31 5 ' '
