#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217078.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_7217078
loop_
_publ_author_name
'Yang, De-Liang'
'Zhang, Xin'
'Yao, Yuan-Gen'
'Zhang, Jian'
_publ_section_title
;
 Structure versatility of coordination polymers constructed from a
 semirigid ligand and polynuclear metal clusters
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              8047
_journal_paper_doi               10.1039/C4CE01032A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C16 H8 O9), C2 H3 N O, 3(H2 O), C H3, 2(Ba)'
_chemical_formula_sum            'C35 H28 Ba2 N O22'
_chemical_formula_weight         1089.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.307(5)
_cell_angle_beta                 107.572(6)
_cell_angle_gamma                100.414(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2724(6)
_cell_length_b                   13.3126(7)
_cell_length_c                   15.2949(10)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8490
_cell_measurement_theta_min      2.5630
_cell_volume                     1899.4(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.3965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                5010
_reflns_number_total             6692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01032a2.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217074--7217078.cif.
;
_cod_original_cell_volume        1899.38(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.47357(4) -0.17964(3) -0.01184(3) 0.01880(12) Uani 1 1 d .
Ba2 Ba -0.08678(4) 0.07525(3) 0.10966(3) 0.02184(12) Uani 1 1 d .
C1 C 0.3455(6) 0.2927(5) 0.3033(4) 0.0182(14) Uani 1 1 d .
C2 C 0.4854(7) 0.3128(5) 0.3598(5) 0.0285(16) Uani 1 1 d .
H2A H 0.5516 0.2998 0.3319 0.034 Uiso 1 1 calc R
C3 C 0.5290(7) 0.3515(5) 0.4563(5) 0.0323(17) Uani 1 1 d .
H3A H 0.6242 0.3671 0.4926 0.039 Uiso 1 1 calc R
C4 C 0.4319(7) 0.3674(5) 0.4995(5) 0.0273(16) Uani 1 1 d .
H4A H 0.4605 0.3923 0.5649 0.033 Uiso 1 1 calc R
C5 C 0.2912(7) 0.3457(5) 0.4441(4) 0.0211(15) Uani 1 1 d .
C6 C 0.2463(6) 0.3115(4) 0.3467(4) 0.0171(14) Uani 1 1 d .
C7 C 0.3033(7) 0.2472(5) 0.1985(4) 0.0210(14) Uani 1 1 d .
C8 C 0.0928(7) 0.2980(5) 0.2919(4) 0.0181(14) Uani 1 1 d .
C9 C 0.2227(7) 0.3820(5) 0.5784(4) 0.0209(14) Uani 1 1 d .
C10 C 0.2472(7) 0.3053(5) 0.6260(4) 0.0225(15) Uani 1 1 d .
H10A H 0.2408 0.2377 0.5931 0.027 Uiso 1 1 calc R
C11 C 0.2814(6) 0.3295(5) 0.7236(4) 0.0198(14) Uani 1 1 d .
C12 C 0.2910(6) 0.4303(5) 0.7721(4) 0.0195(14) Uani 1 1 d .
H12A H 0.3158 0.4470 0.8377 0.023 Uiso 1 1 calc R
C13 C 0.2637(7) 0.5068(5) 0.7227(4) 0.0192(14) Uani 1 1 d .
C14 C 0.2278(7) 0.4821(5) 0.6246(4) 0.0219(15) Uani 1 1 d .
H14A H 0.2077 0.5323 0.5909 0.026 Uiso 1 1 calc R
C15 C 0.3062(7) 0.2494(5) 0.7784(5) 0.0238(15) Uani 1 1 d .
C16 C 0.2787(7) 0.6153(5) 0.7772(5) 0.0241(16) Uani 1 1 d .
C17 C -0.3943(7) -0.0115(5) -0.2096(4) 0.0238(15) Uani 1 1 d .
C18 C -0.3225(7) -0.0062(6) -0.2723(5) 0.038(2) Uani 1 1 d .
H18A H -0.2247 0.0176 -0.2495 0.046 Uiso 1 1 calc R
C19 C -0.3948(7) -0.0360(6) -0.3688(5) 0.042(2) Uani 1 1 d .
H19A H -0.3447 -0.0318 -0.4101 0.050 Uiso 1 1 calc R
C20 C -0.5376(7) -0.0713(5) -0.4046(4) 0.0300(17) Uani 1 1 d .
H20A H -0.5851 -0.0921 -0.4697 0.036 Uiso 1 1 calc R
C21 C -0.6118(6) -0.0759(5) -0.3419(4) 0.0191(14) Uani 1 1 d .
C22 C -0.5417(6) -0.0463(4) -0.2450(4) 0.0143(13) Uani 1 1 d .
C23 C -0.3103(7) 0.0150(5) -0.1059(5) 0.0239(15) Uani 1 1 d .
C24 C -0.6323(6) -0.0494(4) -0.1832(4) 0.0148(13) Uani 1 1 d .
C25 C -0.8259(6) -0.1382(5) -0.4692(4) 0.0200(14) Uani 1 1 d .
C26 C -0.8644(6) -0.0600(5) -0.5132(4) 0.0174(14) Uani 1 1 d .
H26A H -0.8495 0.0080 -0.4775 0.021 Uiso 1 1 calc R
C27 C -0.9254(6) -0.0847(5) -0.6115(4) 0.0167(13) Uani 1 1 d .
C28 C -0.9446(6) -0.1865(5) -0.6641(4) 0.0207(14) Uani 1 1 d .
H28A H -0.9835 -0.2029 -0.7298 0.025 Uiso 1 1 calc R
C29 C -0.9061(6) -0.2635(5) -0.6189(4) 0.0213(14) Uani 1 1 d .
C30 C -0.8488(6) -0.2398(5) -0.5212(4) 0.0221(15) Uani 1 1 d .
H30A H -0.8258 -0.2920 -0.4907 0.027 Uiso 1 1 calc R
C31 C -0.9635(6) -0.0026(5) -0.6626(5) 0.0205(14) Uani 1 1 d .
C32 C -0.9238(7) -0.3698(5) -0.6792(5) 0.0249(15) Uani 1 1 d .
C33 C -0.6545(11) -0.3265(12) 0.1338(10) 0.107(5) Uani 1 1 d .
C34 C -0.6703(11) -0.4587(9) 0.2093(8) 0.093(4) Uani 1 1 d .
H34A H -0.6590 -0.4227 0.2723 0.139 Uiso 1 1 calc R
H34B H -0.5974 -0.4953 0.2115 0.139 Uiso 1 1 calc R
H34C H -0.7608 -0.5085 0.1813 0.139 Uiso 1 1 calc R
C35 C -0.677(3) -0.478(3) 0.0472(13) 0.51(4) Uani 1 1 d .
H35A H -0.6726 -0.4379 0.0012 0.759 Uiso 1 1 calc R
H35B H -0.7661 -0.5293 0.0240 0.759 Uiso 1 1 calc R
H35C H -0.6018 -0.5122 0.0584 0.759 Uiso 1 1 calc R
O1 O 0.1746(5) 0.2059(3) 0.1516(3) 0.0304(11) Uani 1 1 d .
O1W O -0.0939(5) 0.2733(4) 0.0663(3) 0.0420(13) Uani 1 1 d .
H1WA H -0.0812 0.3021 0.1235 0.063 Uiso 1 1 d R
H1WB H -0.1766 0.2793 0.0392 0.063 Uiso 1 1 d R
O2 O 0.3984(5) 0.2529(4) 0.1635(3) 0.0361(12) Uani 1 1 d .
O2W O -0.1737(5) -0.1402(3) 0.0285(3) 0.0287(11) Uani 1 1 d D
H2WA H -0.179(7) -0.171(5) -0.0265(19) 0.043 Uiso 1 1 d D
H2WB H -0.132(7) -0.174(5) 0.064(3) 0.043 Uiso 1 1 d D
O3 O 0.0598(5) 0.3726(3) 0.2589(3) 0.0240(10) Uani 1 1 d .
O3W O -0.0368(9) -0.2921(7) 0.0781(7) 0.102(3) Uiso 1 1 d D
H3WA H -0.044(11) -0.356(2) 0.075(8) 0.153 Uiso 1 1 d D
H3WB H 0.044(6) -0.258(7) 0.114(7) 0.153 Uiso 1 1 d D
O4 O 0.0055(4) 0.2138(3) 0.2842(3) 0.0212(10) Uani 1 1 d .
O5 O 0.1859(5) 0.3604(3) 0.4801(3) 0.0244(10) Uani 1 1 d .
O6 O 0.2958(5) 0.1565(3) 0.7258(3) 0.0362(13) Uani 1 1 d .
H6 H 0.3097 0.1119 0.7588 0.054 Uiso 1 1 d R
O7 O 0.3359(5) 0.2691(3) 0.8638(3) 0.0329(12) Uani 1 1 d .
O8 O 0.3205(5) 0.6417(3) 0.8625(3) 0.0332(12) Uani 1 1 d .
O9 O 0.2420(5) 0.6774(3) 0.7203(3) 0.0293(11) Uani 1 1 d .
H9 H 0.2567 0.7356 0.7598 0.044 Uiso 1 1 d R
O10 O -0.1780(5) 0.0328(4) -0.0830(3) 0.0373(13) Uani 1 1 d .
O11 O -0.3749(5) 0.0158(3) -0.0473(3) 0.0259(11) Uani 1 1 d .
O12 O -0.6703(4) -0.1325(3) -0.1598(3) 0.0184(9) Uani 1 1 d .
O13 O -0.6723(5) 0.0320(3) -0.1602(3) 0.0222(10) Uani 1 1 d .
O14 O -0.7576(4) -0.1119(3) -0.3713(3) 0.0222(10) Uani 1 1 d .
O15 O -0.9266(5) 0.0923(3) -0.6083(3) 0.0270(11) Uani 1 1 d .
H15A H -0.9461 0.1461 -0.6338 0.032 Uiso 1 1 d R
O16 O -1.0204(5) -0.0256(3) -0.7474(3) 0.0286(11) Uani 1 1 d .
O17 O -0.9659(6) -0.3894(4) -0.7648(3) 0.0421(13) Uani 1 1 d .
O18 O -0.8887(5) -0.4386(3) -0.6310(3) 0.0377(13) Uani 1 1 d .
H18 H -0.8896 -0.4897 -0.6736 0.057 Uiso 1 1 d R
O19 O -0.6465(5) -0.2700(4) 0.0744(4) 0.0467(14) Uani 1 1 d .
N1 N -0.6615(12) -0.3889(18) 0.1574(16) 0.322(17) Uani 1 1 d .
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
O2 Ba1 O19 134.05(16) 2 .
O2 Ba1 O13 132.78(13) 2 2_455
O19 Ba1 O13 87.59(14) . 2_455
O2 Ba1 O12 77.84(13) 2 .
O19 Ba1 O12 100.75(14) . .
O13 Ba1 O12 121.62(11) 2_455 .
O2 Ba1 O8 69.07(13) 2 1_444
O19 Ba1 O8 68.61(15) . 1_444
O13 Ba1 O8 156.18(12) 2_455 1_444
O12 Ba1 O8 66.48(12) . 1_444
O2 Ba1 O11 81.52(13) 2 .
O19 Ba1 O11 140.81(15) . .
O13 Ba1 O11 71.10(12) 2_455 .
O12 Ba1 O11 66.68(12) . .
O8 Ba1 O11 128.58(13) 1_444 .
O2 Ba1 O7 106.47(14) 2 2_556
O19 Ba1 O7 65.56(15) . 2_556
O13 Ba1 O7 66.49(12) 2_455 2_556
O12 Ba1 O7 164.80(13) . 2_556
O8 Ba1 O7 100.99(13) 1_444 2_556
O11 Ba1 O7 127.98(13) . 2_556
O2 Ba1 O2W 65.67(13) 2 .
O19 Ba1 O2W 132.39(14) . .
O13 Ba1 O2W 69.21(12) 2_455 .
O12 Ba1 O2W 126.86(12) . .
O8 Ba1 O2W 126.33(13) 1_444 .
O11 Ba1 O2W 70.72(13) . .
O7 Ba1 O2W 67.10(13) 2_556 .
O2 Ba1 O11 138.28(13) 2 2_455
O19 Ba1 O11 72.85(14) . 2_455
O13 Ba1 O11 63.65(12) 2_455 2_455
O12 Ba1 O11 64.28(11) . 2_455
O8 Ba1 O11 107.99(13) 1_444 2_455
O11 Ba1 O11 68.28(13) . 2_455
O7 Ba1 O11 114.68(12) 2_556 2_455
O2W Ba1 O11 124.83(12) . 2_455
O2 Ba1 Ba2 91.17(10) 2 .
O19 Ba1 Ba2 129.92(12) . .
O13 Ba1 Ba2 42.81(8) 2_455 .
O12 Ba1 Ba2 110.61(8) . .
O8 Ba1 Ba2 160.24(9) 1_444 .
O11 Ba1 Ba2 43.93(9) . .
O7 Ba1 Ba2 84.11(10) 2_556 .
O2W Ba1 Ba2 38.40(9) . .
O11 Ba1 Ba2 86.58(8) 2_455 .
O10 Ba2 O4 151.27(13) . .
O10 Ba2 O1 99.77(13) . .
O4 Ba2 O1 67.43(12) . .
O10 Ba2 O16 140.18(14) . 1_656
O4 Ba2 O16 68.51(12) . 1_656
O1 Ba2 O16 98.37(13) . 1_656
O10 Ba2 O2W 68.64(14) . .
O4 Ba2 O2W 139.82(12) . .
O1 Ba2 O2W 127.36(13) . .
O16 Ba2 O2W 72.14(13) 1_656 .
O10 Ba2 O1W 74.68(14) . .
O4 Ba2 O1W 76.60(13) . .
O1 Ba2 O1W 66.04(14) . .
O16 Ba2 O1W 145.09(13) 1_656 .
O2W Ba2 O1W 142.47(14) . .
O10 Ba2 O12 104.15(13) . 2_455
O4 Ba2 O12 68.90(11) . 2_455
O1 Ba2 O12 126.77(12) . 2_455
O16 Ba2 O12 92.58(12) 1_656 2_455
O2W Ba2 O12 105.63(12) . 2_455
O1W Ba2 O12 75.56(12) . 2_455
O10 Ba2 O13 106.36(13) . 2_455
O4 Ba2 O13 87.53(11) . 2_455
O1 Ba2 O13 153.64(12) . 2_455
O16 Ba2 O13 63.21(12) 1_656 2_455
O2W Ba2 O13 67.48(12) . 2_455
O1W Ba2 O13 117.57(12) . 2_455
O12 Ba2 O13 42.85(10) 2_455 2_455
O10 Ba2 O11 45.02(12) . .
O4 Ba2 O11 129.37(12) . .
O1 Ba2 O11 137.67(12) . .
O16 Ba2 O11 123.64(12) 1_656 .
O2W Ba2 O11 68.79(12) . .
O1W Ba2 O11 79.93(12) . .
O12 Ba2 O11 62.03(11) 2_455 .
O13 Ba2 O11 65.06(11) 2_455 .
O10 Ba2 C23 22.17(14) . .
O4 Ba2 C23 144.80(14) . .
O1 Ba2 C23 119.01(14) . .
O16 Ba2 C23 136.11(14) 1_656 .
O2W Ba2 C23 67.18(14) . .
O1W Ba2 C23 75.90(14) . .
O12 Ba2 C23 83.23(14) 2_455 .
O13 Ba2 C23 86.09(14) 2_455 .
O11 Ba2 C23 22.85(13) . .
O10 Ba2 C24 109.56(14) . 2_455
O4 Ba2 C24 74.67(13) . 2_455
O1 Ba2 C24 141.03(13) . 2_455
O16 Ba2 C24 75.18(14) 1_656 2_455
O2W Ba2 C24 87.93(13) . 2_455
O1W Ba2 C24 97.16(14) . 2_455
O12 Ba2 C24 21.62(11) 2_455 2_455
O13 Ba2 C24 21.66(11) 2_455 2_455
O11 Ba2 C24 64.56(12) . 2_455
C23 Ba2 C24 87.41(15) . 2_455
O10 Ba2 Ba1 69.92(10) . .
O4 Ba2 Ba1 126.37(8) . .
O1 Ba2 Ba1 165.52(9) . .
O16 Ba2 Ba1 84.62(10) 1_656 .
O2W Ba2 Ba1 40.15(10) . .
O1W Ba2 Ba1 118.53(10) . .
O12 Ba2 Ba1 66.91(7) 2_455 .
O13 Ba2 Ba1 38.97(8) 2_455 .
O11 Ba2 Ba1 39.89(7) . .
C23 Ba2 Ba1 53.52(11) . .
C24 Ba2 Ba1 53.44(9) 2_455 .
O10 Ba2 H1WA 91.0 . .
O4 Ba2 H1WA 60.4 . .
O1 Ba2 H1WA 64.9 . .
O16 Ba2 H1WA 128.8 1_656 .
O2W Ba2 H1WA 156.9 . .
O1W Ba2 H1WA 16.6 . .
O12 Ba2 H1WA 67.8 2_455 .
O13 Ba2 H1WA 110.6 2_455 .
O11 Ba2 H1WA 89.3 . .
C23 Ba2 H1WA 89.8 . .
C24 Ba2 H1WA 89.0 2_455 .
Ba1 Ba2 H1WA 123.8 . .
C2 C1 C6 118.5(6) . .
C2 C1 C7 119.2(5) . .
C6 C1 C7 122.2(5) . .
C3 C2 C1 121.5(6) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C2 C3 C4 120.1(6) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 O5 114.7(6) . .
C6 C5 C4 121.7(6) . .
O5 C5 C4 123.6(5) . .
C5 C6 C1 119.0(6) . .
C5 C6 C8 117.8(5) . .
C1 C6 C8 123.2(5) . .
O2 C7 O1 124.1(6) . .
O2 C7 C1 117.6(6) . .
O1 C7 C1 118.3(5) . .
O3 C8 O4 124.2(6) . .
O3 C8 C6 117.2(5) . .
O4 C8 C6 118.5(5) . .
C10 C9 C14 121.7(6) . .
C10 C9 O5 121.2(5) . .
C14 C9 O5 117.1(5) . .
C9 C10 C11 119.5(6) . .
C9 C10 H10A 120.3 . .
C11 C10 H10A 120.3 . .
C12 C11 C10 119.9(6) . .
C12 C11 C15 118.2(5) . .
C10 C11 C15 121.8(5) . .
C11 C12 C13 119.9(6) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 120.0(5) . .
C12 C13 C16 118.6(6) . .
C14 C13 C16 121.4(6) . .
C9 C14 C13 118.9(6) . .
C9 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
O7 C15 O6 124.0(6) . .
O7 C15 C11 122.7(6) . .
O6 C15 C11 113.4(5) . .
O8 C16 O9 125.4(6) . .
O8 C16 C13 123.1(6) . .
O9 C16 C13 111.5(5) . .
C18 C17 C22 119.1(6) . .
C18 C17 C23 118.3(6) . .
C22 C17 C23 122.5(5) . .
C17 C18 C19 120.5(6) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C20 C19 C18 121.3(6) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C19 C20 C21 118.8(6) . .
C19 C20 H20A 120.6 . .
C21 C20 H20A 120.6 . .
C22 C21 O14 115.9(5) . .
C22 C21 C20 120.9(6) . .
O14 C21 C20 123.2(5) . .
C21 C22 C17 119.4(5) . .
C21 C22 C24 116.7(5) . .
C17 C22 C24 123.9(5) . .
O10 C23 O11 124.2(6) . .
O10 C23 C17 116.9(6) . .
O11 C23 C17 118.9(6) . .
O10 C23 Ba2 54.6(3) . .
O11 C23 Ba2 69.6(3) . .
C17 C23 Ba2 171.5(4) . .
O12 C24 O13 121.8(5) . .
O12 C24 C22 120.4(5) . .
O13 C24 C22 117.7(5) . .
O12 C24 Ba2 61.9(3) . 2_455
O13 C24 Ba2 62.0(3) . 2_455
C22 C24 Ba2 162.6(4) . 2_455
C30 C25 C26 121.0(6) . .
C30 C25 O14 119.8(5) . .
C26 C25 O14 119.2(5) . .
C25 C26 C27 119.3(5) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
C26 C27 C28 119.6(5) . .
C26 C27 C31 121.4(5) . .
C28 C27 C31 118.9(5) . .
C29 C28 C27 120.3(6) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
C30 C29 C28 120.1(6) . .
C30 C29 C32 122.1(6) . .
C28 C29 C32 117.8(6) . .
C25 C30 C29 119.6(6) . .
C25 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
O16 C31 O15 124.9(6) . .
O16 C31 C27 120.8(6) . .
O15 C31 C27 114.3(5) . .
O17 C32 O18 123.7(6) . .
O17 C32 C29 122.5(6) . .
O18 C32 C29 113.9(6) . .
N1 C33 O19 158(3) . .
N1 C34 H34A 109.5 . .
N1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N1 C35 H35A 109.5 . .
N1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C7 O1 Ba2 156.2(4) . .
Ba2 O1W H1WA 91.0 . .
Ba2 O1W H1WB 113.9 . .
H1WA O1W H1WB 100.3 . .
C7 O2 Ba1 146.3(4) . 2
Ba2 O2W Ba1 101.45(13) . .
Ba2 O2W H2WA 126(5) . .
Ba1 O2W H2WA 96(5) . .
Ba2 O2W H2WB 112(5) . .
Ba1 O2W H2WB 115(5) . .
H2WA O2W H2WB 105(3) . .
H3WA O3W H3WB 109(4) . .
C8 O4 Ba2 114.0(3) . .
C5 O5 C9 116.6(5) . .
C15 O6 H6 111.5 . .
C15 O7 Ba1 135.5(4) . 2_556
C16 O8 Ba1 129.8(4) . 1_666
C16 O9 H9 101.6 . .
C23 O10 Ba2 103.3(4) . .
C23 O11 Ba1 116.9(4) . .
C23 O11 Ba2 87.5(4) . .
Ba1 O11 Ba2 96.17(12) . .
C23 O11 Ba1 128.0(4) . 2_455
Ba1 O11 Ba1 111.72(13) . 2_455
Ba2 O11 Ba1 104.86(12) . 2_455
C24 O12 Ba1 117.4(4) . .
C24 O12 Ba2 96.5(3) . 2_455
Ba1 O12 Ba2 113.41(13) . 2_455
C24 O13 Ba1 121.5(4) . 2_455
C24 O13 Ba2 96.4(3) . 2_455
Ba1 O13 Ba2 98.22(12) 2_455 2_455
C21 O14 C25 114.6(4) . .
C31 O15 H15A 119.6 . .
C31 O16 Ba2 138.2(4) . 1_454
C32 O18 H18 102.4 . .
C33 O19 Ba1 144.4(6) . .
C33 N1 C34 166(3) . .
C33 N1 C35 95(2) . .
C34 N1 C35 99(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.733(4) 2
Ba1 O19 2.749(5) .
Ba1 O13 2.782(4) 2_455
Ba1 O12 2.793(4) .
Ba1 O8 2.814(4) 1_444
Ba1 O11 2.824(4) .
Ba1 O7 2.861(5) 2_556
Ba1 O2W 2.880(5) .
Ba1 O11 3.061(4) 2_455
Ba1 Ba2 4.3779(6) .
Ba2 O10 2.725(4) .
Ba2 O4 2.740(4) .
Ba2 O1 2.741(4) .
Ba2 O16 2.745(4) 1_656
Ba2 O2W 2.774(4) .
Ba2 O1W 2.840(5) .
Ba2 O12 3.005(4) 2_455
Ba2 O13 3.006(4) 2_455
Ba2 O11 3.055(4) .
Ba2 C23 3.256(7) .
Ba2 C24 3.384(6) 2_455
Ba2 H1WA 2.9782 .
C1 C2 1.383(8) .
C1 C6 1.409(8) .
C1 C7 1.503(8) .
C2 C3 1.375(9) .
C2 H2A 0.9300 .
C3 C4 1.378(9) .
C3 H3A 0.9300 .
C4 C5 1.382(9) .
C4 H4A 0.9300 .
C5 C6 1.381(8) .
C5 O5 1.382(7) .
C6 C8 1.506(8) .
C7 O2 1.246(7) .
C7 O1 1.260(7) .
C8 O3 1.245(7) .
C8 O4 1.265(7) .
C9 C10 1.373(8) .
C9 C14 1.375(8) .
C9 O5 1.395(7) .
C10 C11 1.388(8) .
C10 H10A 0.9300 .
C11 C12 1.383(8) .
C11 C15 1.481(8) .
C12 C13 1.392(8) .
C12 H12A 0.9300 .
C13 C14 1.394(8) .
C13 C16 1.488(8) .
C14 H14A 0.9300 .
C15 O7 1.215(7) .
C15 O6 1.317(7) .
C16 O8 1.205(7) .
C16 O9 1.325(7) .
C17 C18 1.379(8) .
C17 C22 1.401(8) .
C17 C23 1.500(8) .
C18 C19 1.382(9) .
C18 H18A 0.9300 .
C19 C20 1.359(9) .
C19 H19A 0.9300 .
C20 C21 1.397(8) .
C20 H20A 0.9300 .
C21 C22 1.383(8) .
C21 O14 1.390(7) .
C22 C24 1.514(8) .
C23 O10 1.262(8) .
C23 O11 1.266(7) .
C24 O12 1.255(6) .
C24 O13 1.257(6) .
C24 Ba2 3.384(6) 2_455
C25 C30 1.380(8) .
C25 C26 1.390(8) .
C25 O14 1.395(7) .
C26 C27 1.392(8) .
C26 H26A 0.9300 .
C27 C28 1.393(8) .
C27 C31 1.494(8) .
C28 C29 1.385(8) .
C28 H28A 0.9300 .
C29 C30 1.383(8) .
C29 C32 1.491(9) .
C30 H30A 0.9300 .
C31 O16 1.205(7) .
C31 O15 1.301(7) .
C32 O17 1.210(7) .
C32 O18 1.309(7) .
C33 N1 0.962(15) .
C33 O19 1.290(13) .
C34 N1 1.335(11) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N1 1.82(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O2 Ba1 2.733(4) 2
O2W H2WA 0.848(19) .
O2W H2WB 0.835(19) .
O3W H3WA 0.83(2) .
O3W H3WB 0.84(2) .
O6 H6 0.8499 .
O7 Ba1 2.861(5) 2_556
O8 Ba1 2.814(4) 1_666
O9 H9 0.8500 .
O11 Ba1 3.061(4) 2_455
O12 Ba2 3.005(4) 2_455
O13 Ba1 2.782(4) 2_455
O13 Ba2 3.006(4) 2_455
O15 H15A 0.8999 .
O16 Ba2 2.745(4) 1_454
O18 H18 0.8500 .
