#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217077.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_7217077
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
'C16 H7 O9, C16 H8 O9, C4 H9 N O, 2(H2 O), O, 2(Ba)'
_chemical_formula_sum            'C36 H28 Ba2 N O22 Zn0'
_chemical_formula_weight         1101.27
_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                100.554(4)
_cell_angle_beta                 107.524(4)
_cell_angle_gamma                99.341(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2726(4)
_cell_length_b                   13.3346(5)
_cell_length_c                   15.2745(6)
_cell_measurement_reflns_used    5781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2386
_cell_measurement_theta_min      2.3481
_cell_volume                     1907.96(14)
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0489
_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       -12
_diffrn_reflns_number            12651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0328
_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)+(0.0356P)²+1.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5671
_reflns_number_total             6721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01032a2.cif
_cod_data_source_block           Compound-4
_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        1907.96(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217077
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 1.52788(3) 0.820198(19) 0.490161(17) 0.01845(8) Uani 1 1 d .
Ba2 Ba 1.08845(3) 0.92503(2) 0.391523(17) 0.02126(9) Uani 1 1 d .
C1 C 1.3534(6) 0.6828(5) 0.6406(5) 0.062(2) Uani 1 1 d D
C2 C 1.3630(7) 0.7458(5) 0.7394(4) 0.0647(18) Uani 1 1 d D
H2A H 1.3755 0.8190 0.7407 0.097 Uiso 1 1 d R
H2B H 1.2781 0.7220 0.7513 0.097 Uiso 1 1 d R
H2C H 1.4413 0.7353 0.7872 0.097 Uiso 1 1 d R
C3 C 1.3272(8) 0.5283(6) 0.7071(5) 0.081(3) Uani 1 1 d D
H3A H 1.3319 0.5797 0.7616 0.122 Uiso 1 1 calc R
H3B H 1.4042 0.4949 0.7236 0.122 Uiso 1 1 calc R
H3C H 1.2403 0.4766 0.6858 0.122 Uiso 1 1 calc R
C4 C 1.3306(9) 0.5186(6) 0.5389(5) 0.089(3) Uani 1 1 d D
H4A H 1.3384 0.5644 0.4981 0.133 Uiso 1 1 calc R
H4B H 1.2433 0.4670 0.5101 0.133 Uiso 1 1 calc R
H4C H 1.4071 0.4841 0.5485 0.133 Uiso 1 1 calc R
C17 C 0.7827(4) 0.6179(3) -0.0770(3) 0.0183(9) Uani 1 1 d .
C20 C 1.1533(4) 0.7599(3) -0.0200(3) 0.0209(9) Uani 1 1 d .
C22 C 0.7596(4) 0.6957(3) -0.1241(3) 0.0204(9) Uani 1 1 d .
H22B H 0.7682 0.7637 -0.0910 0.024 Uiso 1 1 calc R
C23 C 1.0948(4) 0.7363(3) -0.1188(3) 0.0195(9) Uani 1 1 d .
C24 C 0.7234(4) 0.6706(3) -0.2220(3) 0.0191(9) Uani 1 1 d .
C25 C 0.7732(4) 0.5176(3) -0.1244(3) 0.0200(9) Uani 1 1 d .
H25A H 0.7930 0.4670 -0.0910 0.024 Uiso 1 1 calc R
C26 C 1.1367(4) 0.9396(3) -0.0136(3) 0.0194(9) Uani 1 1 d .
H26A H 1.1509 1.0075 0.0220 0.023 Uiso 1 1 calc R
C28 C 0.7340(4) 0.4920(3) -0.2222(3) 0.0196(9) Uani 1 1 d .
C29 C 1.0569(4) 0.8146(3) -0.1635(3) 0.0200(9) Uani 1 1 d .
H29A H 1.0184 0.7990 -0.2292 0.024 Uiso 1 1 calc R
C30 C 1.0761(4) 0.9153(3) -0.1110(3) 0.0174(9) Uani 1 1 d .
C32 C 1.1757(4) 0.8625(3) 0.0302(3) 0.0190(9) Uani 1 1 d .
C33 C 0.9146(4) 0.7025(3) 0.2103(3) 0.0182(9) Uani 1 1 d .
C34 C 0.7096(4) 0.5693(3) -0.2704(3) 0.0213(9) Uani 1 1 d .
H34A H 0.6837 0.5527 -0.3361 0.026 Uiso 1 1 calc R
C35 C 1.4588(4) 0.9506(3) 0.2541(3) 0.0170(9) Uani 1 1 d .
C36 C 1.0748(4) 0.6297(3) -0.1793(3) 0.0248(10) Uani 1 1 d .
C37 C 0.5762(5) 0.6330(4) 0.0039(3) 0.0285(11) Uani 1 1 d .
H37A H 0.5479 0.6084 -0.0615 0.034 Uiso 1 1 calc R
C38 C 1.3696(4) 0.9502(3) 0.3167(3) 0.0152(9) Uani 1 1 d .
C39 C 0.7156(4) 0.6551(3) 0.0581(3) 0.0196(9) Uani 1 1 d .
C40 C 0.7155(4) 0.3828(3) -0.2761(3) 0.0224(10) Uani 1 1 d .
C41 C 0.6621(4) 0.7066(3) 0.2000(3) 0.0205(9) Uani 1 1 d .
C42 C 0.7610(4) 0.6898(3) 0.1566(3) 0.0171(9) Uani 1 1 d .
C43 C 0.7038(5) 0.7513(3) 0.3052(3) 0.0234(10) Uani 1 1 d .
C44 C 1.3893(4) 0.9208(3) 0.1568(3) 0.0180(9) Uani 1 1 d .
C45 C 0.6993(4) 0.7509(3) -0.2775(3) 0.0229(10) Uani 1 1 d .
C46 C 1.4621(5) 0.9224(4) 0.0938(3) 0.0280(11) Uani 1 1 d .
H46A H 1.4141 0.9029 0.0289 0.034 Uiso 1 1 calc R
C48 C 1.0369(4) 0.9973(3) -0.1627(3) 0.0211(9) Uani 1 1 d .
C49 C 1.6908(5) 1.0103(3) 0.3927(3) 0.0243(10) Uani 1 1 d .
C50 C 1.6058(4) 0.9804(3) 0.2888(3) 0.0202(9) Uani 1 1 d .
C51 C 1.6773(5) 0.9807(4) 0.2248(3) 0.0296(11) Uani 1 1 d .
H51A H 1.7748 0.9998 0.2472 0.036 Uiso 1 1 calc R
C53 C 0.5211(5) 0.6848(4) 0.1443(3) 0.0301(11) Uani 1 1 d .
H53A H 0.4546 0.6955 0.1728 0.036 Uiso 1 1 calc R
C54 C 1.6061(5) 0.9532(4) 0.1287(3) 0.0353(12) Uani 1 1 d .
H54A H 1.6558 0.9554 0.0870 0.042 Uiso 1 1 calc R
C56 C 0.4786(5) 0.6476(4) 0.0472(3) 0.0309(11) Uani 1 1 d .
H56A H 0.3839 0.6324 0.0110 0.037 Uiso 1 1 calc R
O1 O 1.0729(3) 1.0919(2) -0.1090(2) 0.0267(8) Uani 1 1 d .
H1 H 1.051(6) 1.128(4) -0.142(4) 0.051(19) Uiso 1 1 d .
O1W O 1.1076(4) 0.7300(3) 0.4371(3) 0.0454(10) Uani 1 1 d .
H1WA H 1.0655 0.6807 0.3875 0.068 Uiso 1 1 d R
H1WB H 1.1958 0.7426 0.4648 0.068 Uiso 1 1 d R
O2 O 0.9782(3) 0.9740(2) -0.2481(2) 0.0269(7) Uani 1 1 d .
O2W O 1.8267(3) 0.8595(2) 0.5310(2) 0.0280(7) Uani 1 1 d .
H2WA H 1.8436 0.8417 0.4799 0.042 Uiso 1 1 d R
H2WB H 1.8688 0.8226 0.5649 0.042 Uiso 1 1 d R
O3 O 0.6692(4) 0.7312(3) -0.3627(2) 0.0325(8) Uani 1 1 d .
O3W O 1.9765(6) 0.7114(4) 0.5821(4) 0.0859(18) Uani 1 1 d .
O4 O 0.7129(4) 0.8442(3) -0.2251(2) 0.0321(8) Uani 1 1 d .
H4 H 0.687(8) 0.880(6) -0.261(5) 0.09(3) Uiso 1 1 d .
O5 O 0.7510(4) 0.3199(3) -0.2213(2) 0.0270(8) Uani 1 1 d .
H5 H 0.738(7) 0.269(5) -0.249(5) 0.06(2) Uiso 1 1 d .
O6 O 0.6704(4) 0.3567(2) -0.3621(2) 0.0314(8) Uani 1 1 d .
O7 O 0.8213(3) 0.6414(2) 0.0214(2) 0.0240(7) Uani 1 1 d .
O9 O 0.8311(3) 0.7919(2) 0.3511(2) 0.0292(7) Uani 1 1 d .
O10 O 0.6087(3) 0.7468(3) 0.3405(2) 0.0365(8) Uani 1 1 d .
O11 O 0.9507(3) 0.6284(2) 0.2427(2) 0.0252(7) Uani 1 1 d .
O12 O 0.9978(3) 0.7864(2) 0.2171(2) 0.0208(6) Uani 1 1 d .
O13 O 1.2445(3) 0.8894(2) 0.12827(19) 0.0206(6) Uani 1 1 d .
O14 O 1.1130(4) 0.5612(3) -0.1306(3) 0.0361(9) Uani 1 1 d .
H14 H 1.093(6) 0.501(5) -0.174(4) 0.052(18) Uiso 1 1 d .
O15 O 1.0299(4) 0.6091(3) -0.2647(2) 0.0388(9) Uani 1 1 d .
O16 O 1.3324(3) 0.8679(2) 0.3407(2) 0.0190(6) Uani 1 1 d .
O17 O 1.6257(3) 1.0139(2) 0.4520(2) 0.0248(7) Uani 1 1 d .
O18 O 1.8217(3) 1.0279(3) 0.4157(2) 0.0356(8) Uani 1 1 d .
O20 O 1.3287(3) 1.0319(2) 0.3391(2) 0.0209(7) Uani 1 1 d .
O21 O 1.3603(4) 0.7245(3) 0.5770(3) 0.0464(10) Uani 1 1 d .
N1 N 1.3354(6) 0.5801(5) 0.6306(4) 0.080(2) Uani 1 1 d 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'
Zn Zn 0.2839 1.4301 '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 O21 132.81(11) 1_655 .
O10 Ba1 O20 131.67(9) 1_655 2_876
O21 Ba1 O20 88.82(10) . 2_876
O10 Ba1 O16 78.14(9) 1_655 .
O21 Ba1 O16 102.64(9) . .
O20 Ba1 O16 121.45(8) 2_876 .
O10 Ba1 O6 68.32(10) 1_655 2_765
O21 Ba1 O6 69.22(11) . 2_765
O20 Ba1 O6 158.03(9) 2_876 2_765
O16 Ba1 O6 66.33(8) . 2_765
O10 Ba1 O17 80.63(10) 1_655 .
O21 Ba1 O17 143.77(10) . .
O20 Ba1 O17 71.08(8) 2_876 .
O16 Ba1 O17 66.45(8) . .
O6 Ba1 O17 127.42(8) 2_765 .
O10 Ba1 O3 105.16(10) 1_655 1_656
O21 Ba1 O3 64.73(10) . 1_656
O20 Ba1 O3 66.99(8) 2_876 1_656
O16 Ba1 O3 165.74(9) . 1_656
O6 Ba1 O3 101.61(9) 2_765 1_656
O17 Ba1 O3 127.57(9) . 1_656
O10 Ba1 O2W 65.09(9) 1_655 .
O21 Ba1 O2W 131.06(9) . .
O20 Ba1 O2W 68.64(8) 2_876 .
O16 Ba1 O2W 126.27(8) . .
O6 Ba1 O2W 125.63(9) 2_765 .
O17 Ba1 O2W 69.91(8) . .
O3 Ba1 O2W 66.49(9) 1_656 .
O10 Ba1 O17 138.35(9) 1_655 2_876
O21 Ba1 O17 75.57(10) . 2_876
O20 Ba1 O17 63.64(8) 2_876 2_876
O16 Ba1 O17 64.37(8) . 2_876
O6 Ba1 O17 109.08(9) 2_765 2_876
O17 Ba1 O17 68.56(10) . 2_876
O3 Ba1 O17 115.68(8) 1_656 2_876
O2W Ba1 O17 124.14(8) . 2_876
O10 Ba1 Ba2 90.04(7) 1_655 2_876
O21 Ba1 Ba2 131.01(8) . 2_876
O20 Ba1 Ba2 42.94(6) 2_876 2_876
O16 Ba1 Ba2 109.72(6) . 2_876
O6 Ba1 Ba2 158.35(7) 2_765 2_876
O17 Ba1 Ba2 43.28(6) . 2_876
O3 Ba1 Ba2 84.31(7) 1_656 2_876
O2W Ba1 Ba2 38.02(6) . 2_876
O17 Ba1 Ba2 86.29(6) 2_876 2_876
O10 Ba1 Ba2 112.23(7) 1_655 .
O21 Ba1 Ba2 73.57(7) . .
O20 Ba1 Ba2 101.28(5) 2_876 .
O16 Ba1 Ba2 35.09(6) . .
O6 Ba1 Ba2 73.53(7) 2_765 .
O17 Ba1 Ba2 81.02(6) . .
O3 Ba1 Ba2 136.46(7) 1_656 .
O2W Ba1 Ba2 150.91(6) . .
O17 Ba1 Ba2 37.67(5) 2_876 .
Ba2 Ba1 Ba2 116.338(7) 2_876 .
O18 Ba2 O12 152.48(9) 2_876 .
O18 Ba2 O2 138.74(10) 2_876 2_775
O12 Ba2 O2 68.73(8) . 2_775
O18 Ba2 O9 99.91(9) 2_876 .
O12 Ba2 O9 67.02(9) . .
O2 Ba2 O9 99.70(9) 2_775 .
O18 Ba2 O2W 68.42(9) 2_876 2_876
O12 Ba2 O2W 138.84(8) . 2_876
O2 Ba2 O2W 71.00(9) 2_775 2_876
O9 Ba2 O2W 129.07(9) . 2_876
O18 Ba2 O1W 75.57(10) 2_876 .
O12 Ba2 O1W 76.96(9) . .
O2 Ba2 O1W 145.68(10) 2_775 .
O9 Ba2 O1W 66.40(10) . .
O2W Ba2 O1W 142.54(10) 2_876 .
O18 Ba2 O16 104.84(9) 2_876 .
O12 Ba2 O16 69.13(8) . .
O2 Ba2 O16 92.05(8) 2_775 .
O9 Ba2 O16 126.13(8) . .
O2W Ba2 O16 104.54(8) 2_876 .
O1W Ba2 O16 74.60(9) . .
O18 Ba2 O20 106.09(9) 2_876 .
O12 Ba2 O20 87.68(8) . .
O2 Ba2 O20 62.66(8) 2_775 .
O9 Ba2 O20 153.71(8) . .
O2W Ba2 O20 66.34(8) 2_876 .
O1W Ba2 O20 116.31(9) . .
O16 Ba2 O20 42.65(7) . .
O18 Ba2 O17 45.09(8) 2_876 2_876
O12 Ba2 O17 129.98(8) . 2_876
O2 Ba2 O17 122.78(8) 2_775 2_876
O9 Ba2 O17 137.22(8) . 2_876
O2W Ba2 O17 68.30(8) 2_876 2_876
O1W Ba2 O17 79.22(9) . 2_876
O16 Ba2 O17 62.37(8) . 2_876
O20 Ba2 O17 64.98(7) . 2_876
O18 Ba2 C49 21.99(10) 2_876 2_876
O12 Ba2 C49 146.01(10) . 2_876
O2 Ba2 C49 134.86(10) 2_775 2_876
O9 Ba2 C49 118.78(10) . 2_876
O2W Ba2 C49 66.70(9) 2_876 2_876
O1W Ba2 C49 76.07(11) . 2_876
O16 Ba2 C49 83.99(10) . 2_876
O20 Ba2 C49 86.07(10) . 2_876
O17 Ba2 C49 23.10(9) 2_876 2_876
O18 Ba2 C38 109.70(9) 2_876 .
O12 Ba2 C38 74.93(9) . .
O2 Ba2 C38 74.70(9) 2_775 .
O9 Ba2 C38 140.63(9) . .
O2W Ba2 C38 86.76(9) 2_876 .
O1W Ba2 C38 96.04(10) . .
O16 Ba2 C38 21.49(8) . .
O20 Ba2 C38 21.58(8) . .
O17 Ba2 C38 64.64(8) 2_876 .
C49 Ba2 C38 87.74(10) 2_876 .
O18 Ba2 Ba1 69.80(7) 2_876 2_876
O12 Ba2 Ba1 126.10(6) . 2_876
O2 Ba2 Ba1 83.75(7) 2_775 2_876
O9 Ba2 Ba1 166.39(6) . 2_876
O2W Ba2 Ba1 39.62(6) 2_876 2_876
O1W Ba2 Ba1 117.39(7) . 2_876
O16 Ba2 Ba1 66.51(5) . 2_876
O20 Ba2 Ba1 38.54(5) . 2_876
O17 Ba2 Ba1 39.78(5) 2_876 2_876
C49 Ba2 Ba1 53.47(8) 2_876 2_876
C38 Ba2 Ba1 52.98(7) . 2_876
O21 C1 N1 122.7(6) . .
O21 C1 C2 122.6(6) . .
N1 C1 C2 114.7(6) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.4 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C25 C17 C22 121.6(4) . .
C25 C17 O7 118.6(4) . .
C22 C17 O7 119.8(4) . .
C32 C20 C23 118.2(4) . .
C17 C22 C24 118.7(4) . .
C17 C22 H22B 120.7 . .
C24 C22 H22B 120.7 . .
C29 C23 C20 119.7(4) . .
C29 C23 C36 118.1(4) . .
C20 C23 C36 122.1(4) . .
C34 C24 C22 120.1(4) . .
C34 C24 C45 118.2(4) . .
C22 C24 C45 121.7(4) . .
C17 C25 C28 119.7(4) . .
C17 C25 H25A 120.2 . .
C28 C25 H25A 120.2 . .
C32 C26 C30 119.3(4) . .
C32 C26 H26A 120.3 . .
C30 C26 H26A 120.3 . .
C25 C28 C34 119.2(4) . .
C25 C28 C40 121.0(4) . .
C34 C28 C40 119.7(4) . .
C30 C29 C23 120.6(4) . .
C30 C29 H29A 119.7 . .
C23 C29 H29A 119.7 . .
C26 C30 C29 120.0(4) . .
C26 C30 C48 121.5(4) . .
C29 C30 C48 118.4(4) . .
C26 C32 C20 122.1(4) . .
C26 C32 O13 118.8(4) . .
C20 C32 O13 119.0(4) . .
O11 C33 O12 124.6(4) . .
O11 C33 C42 117.7(4) . .
O12 C33 C42 117.7(3) . .
C24 C34 C28 120.7(4) . .
C24 C34 H34A 119.7 . .
C28 C34 H34A 119.7 . .
C44 C35 C50 119.0(4) . .
C44 C35 C38 117.3(3) . .
C50 C35 C38 123.7(4) . .
O15 C36 O14 123.5(4) . .
O15 C36 C23 123.0(4) . .
O14 C36 C23 113.5(4) . .
C39 C37 C56 119.4(4) . .
C39 C37 H37A 120.3 . .
C56 C37 H37A 120.3 . .
O16 C38 O20 122.0(4) . .
O16 C38 C35 119.9(3) . .
O20 C38 C35 118.0(3) . .
O16 C38 Ba2 61.2(2) . .
O20 C38 Ba2 62.7(2) . .
C35 C38 Ba2 162.3(2) . .
C37 C39 O7 123.7(4) . .
C37 C39 C42 121.6(4) . .
O7 C39 C42 114.6(3) . .
O6 C40 O5 124.8(4) . .
O6 C40 C28 122.2(4) . .
O5 C40 C28 113.0(4) . .
C53 C41 C42 119.2(4) . .
C53 C41 C43 118.8(4) . .
C42 C41 C43 122.0(4) . .
C41 C42 C39 118.7(4) . .
C41 C42 C33 123.8(4) . .
C39 C42 C33 117.4(4) . .
O10 C43 O9 124.4(4) . .
O10 C43 C41 117.6(4) . .
O9 C43 C41 117.9(4) . .
C46 C44 O13 123.2(4) . .
C46 C44 C35 121.4(4) . .
O13 C44 C35 115.4(4) . .
O3 C45 O4 123.6(4) . .
O3 C45 C24 123.0(4) . .
O4 C45 C24 113.4(4) . .
C54 C46 C44 119.2(4) . .
C54 C46 H46A 120.4 . .
C44 C46 H46A 120.4 . .
O2 C48 O1 124.7(4) . .
O2 C48 C30 120.9(4) . .
O1 C48 C30 114.4(4) . .
O18 C49 O17 123.8(4) . .
O18 C49 C50 117.8(4) . .
O17 C49 C50 118.3(4) . .
O18 C49 Ba2 54.5(2) . 2_876
O17 C49 Ba2 69.4(2) . 2_876
C50 C49 Ba2 172.3(3) . 2_876
C51 C50 C35 118.9(4) . .
C51 C50 C49 118.0(4) . .
C35 C50 C49 123.1(4) . .
C54 C51 C50 121.1(4) . .
C54 C51 H51A 119.5 . .
C50 C51 H51A 119.5 . .
C56 C53 C41 120.9(4) . .
C56 C53 H53A 119.6 . .
C41 C53 H53A 119.6 . .
C46 C54 C51 120.5(4) . .
C46 C54 H54A 119.8 . .
C51 C54 H54A 119.8 . .
C37 C56 C53 120.1(4) . .
C37 C56 H56A 119.9 . .
C53 C56 H56A 119.9 . .
C48 O1 H1 107(4) . .
Ba2 O1W H1WA 109.3 . .
Ba2 O1W H1WB 99.0 . .
H1WA O1W H1WB 121.6 . .
C48 O2 Ba2 137.9(3) . 2_775
Ba2 O2W Ba1 102.36(9) 2_876 .
Ba2 O2W H2WA 112.2 2_876 .
Ba1 O2W H2WA 109.4 . .
Ba2 O2W H2WB 115.3 2_876 .
Ba1 O2W H2WB 115.4 . .
H2WA O2W H2WB 102.3 . .
C45 O3 Ba1 135.4(3) . 1_454
C45 O4 H4 106(5) . .
C40 O5 H5 109(5) . .
C40 O6 Ba1 131.8(3) . 2_765
C39 O7 C17 116.3(3) . .
C43 O9 Ba2 155.6(3) . .
C43 O10 Ba1 147.2(3) . 1_455
C33 O12 Ba2 114.3(3) . .
C44 O13 C32 114.8(3) . .
C36 O14 H14 105(3) . .
C38 O16 Ba1 117.6(2) . .
C38 O16 Ba2 97.3(2) . .
Ba1 O16 Ba2 112.54(9) . .
C49 O17 Ba1 116.5(3) . .
C49 O17 Ba2 87.5(2) . 2_876
Ba1 O17 Ba2 96.94(8) . 2_876
C49 O17 Ba1 128.6(2) . 2_876
Ba1 O17 Ba1 111.44(10) . 2_876
Ba2 O17 Ba1 104.33(9) 2_876 2_876
C49 O18 Ba2 103.5(3) . 2_876
C38 O20 Ba1 121.6(2) . 2_876
C38 O20 Ba2 95.7(2) . .
Ba1 O20 Ba2 98.53(8) 2_876 .
C1 O21 Ba1 147.7(4) . .
C1 N1 C4 116.0(6) . .
C1 N1 C3 123.5(6) . .
C4 N1 C3 120.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O10 2.731(3) 1_655
Ba1 O21 2.763(3) .
Ba1 O20 2.779(3) 2_876
Ba1 O16 2.799(3) .
Ba1 O6 2.809(3) 2_765
Ba1 O17 2.843(3) .
Ba1 O3 2.853(3) 1_656
Ba1 O2W 2.880(3) .
Ba1 O17 3.069(3) 2_876
Ba1 Ba2 4.4109(4) 2_876
Ba1 Ba2 4.8297(4) .
Ba2 O18 2.722(3) 2_876
Ba2 O12 2.743(3) .
Ba2 O2 2.749(3) 2_775
Ba2 O9 2.759(3) .
Ba2 O2W 2.781(3) 2_876
Ba2 O1W 2.834(3) .
Ba2 O16 3.006(3) .
Ba2 O20 3.038(3) .
Ba2 O17 3.046(3) 2_876
Ba2 C49 3.252(4) 2_876
Ba2 C38 3.402(4) .
Ba2 Ba1 4.4109(4) 2_876
C1 O21 1.217(7) .
C1 N1 1.326(6) .
C1 C2 1.553(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N1 1.478(6) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N1 1.471(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C17 C25 1.372(6) .
C17 C22 1.379(5) .
C17 O7 1.394(5) .
C20 C32 1.385(6) .
C20 C23 1.399(6) .
C22 C24 1.388(6) .
C22 H22B 0.9300 .
C23 C29 1.393(6) .
C23 C36 1.492(6) .
C24 C34 1.379(6) .
C24 C45 1.489(6) .
C25 C28 1.385(6) .
C25 H25A 0.9300 .
C26 C32 1.375(5) .
C26 C30 1.380(6) .
C26 H26A 0.9300 .
C28 C34 1.385(6) .
C28 C40 1.487(6) .
C29 C30 1.382(6) .
C29 H29A 0.9300 .
C30 C48 1.499(6) .
C32 O13 1.398(5) .
C33 O11 1.243(5) .
C33 O12 1.260(5) .
C33 C42 1.508(6) .
C34 H34A 0.9300 .
C35 C44 1.389(6) .
C35 C50 1.402(6) .
C35 C38 1.510(6) .
C36 O15 1.205(5) .
C36 O14 1.317(5) .
C37 C39 1.371(6) .
C37 C56 1.378(6) .
C37 H37A 0.9300 .
C38 O16 1.256(5) .
C38 O20 1.258(4) .
C39 O7 1.386(5) .
C39 C42 1.396(6) .
C40 O6 1.214(5) .
C40 O5 1.307(5) .
C41 C53 1.392(6) .
C41 C42 1.394(6) .
C41 C43 1.509(6) .
C43 O10 1.248(5) .
C43 O9 1.255(5) .
C44 C46 1.385(6) .
C44 O13 1.385(5) .
C45 O3 1.210(5) .
C45 O4 1.311(5) .
C46 C54 1.375(6) .
C46 H46A 0.9300 .
C48 O2 1.217(5) .
C48 O1 1.299(5) .
C49 O18 1.253(5) .
C49 O17 1.277(5) .
C49 C50 1.503(6) .
C49 Ba2 3.252(4) 2_876
C50 C51 1.389(6) .
C51 C54 1.376(6) .
C51 H51A 0.9300 .
C53 C56 1.380(6) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
C56 H56A 0.9300 .
O1 H1 0.77(5) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2 Ba2 2.749(3) 2_775
O2W Ba2 2.781(3) 2_876
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3 Ba1 2.853(3) 1_454
O4 H4 0.80(7) .
O5 H5 0.70(6) .
O6 Ba1 2.809(3) 2_765
O10 Ba1 2.731(3) 1_455
O14 H14 0.89(6) .
O17 Ba2 3.046(3) 2_876
O17 Ba1 3.069(3) 2_876
O18 Ba2 2.722(3) 2_876
O20 Ba1 2.779(3) 2_876
