#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:32:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053002.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_7053002
loop_
_publ_author_name
'Bo, Qi-Bing'
'Wang, Hong-Yan'
'Wang, Da-Qi'
_publ_section_title
;
 Synthesis, characterization and photoluminescent properties of Zn-based
 mono- and hetero-MOFs containing the R-isophthalate (R = methyl or
 tert-butyl) ligands
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              380
_journal_paper_doi               10.1039/c2nj40752c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C30 H36 Ba O14 Zn2'
_chemical_formula_weight         888.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 106.350(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1400(10)
_cell_length_b                   31.2496(19)
_cell_length_c                   6.8627(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3732.9(4)
_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_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11966
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+2.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                6385
_reflns_number_total             6783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40752c.txt
_cod_data_source_block           ZnBa-tbip
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7053002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_group
Ba1 Ba 0.687041(17) 0.704224(9) 1.18308(3) 0.02442(8) Uani 1 1 d . .
Zn1 Zn 0.74191(3) 0.630829(19) 0.82235(9) 0.02515(14) Uani 1 1 d . .
Zn2 Zn 0.81381(3) 0.733936(19) 0.82009(8) 0.02280(13) Uani 1 1 d . .
O1 O 0.7026(2) 0.61448(11) 1.1915(7) 0.0349(10) Uani 1 1 d . .
O2 O 0.7520(2) 0.57810(13) 0.9808(6) 0.0393(10) Uani 1 1 d . .
O3 O 0.7859(3) 0.61119(17) 0.6032(7) 0.0582(13) Uani 1 1 d . .
H3B H 0.8101 0.5872 0.6363 0.087 Uiso 1 1 d R .
H3A H 0.7497 0.6074 0.4913 0.087 Uiso 1 1 d R .
O4 O 0.79513(19) 0.68099(11) 0.9577(5) 0.0241(8) Uani 1 1 d . .
O5 O 0.7268(2) 0.75640(13) 0.6015(6) 0.0316(9) Uani 1 1 d . .
O6 O 0.6589(2) 0.74140(14) 0.8166(6) 0.0369(10) Uani 1 1 d . .
O7 O 0.3326(2) 0.81736(14) 0.4199(7) 0.0375(10) Uani 1 1 d . .
O8 O 0.3953(2) 0.77789(13) 0.6867(6) 0.0345(9) Uani 1 1 d . .
O9 O 0.5308(3) 0.7231(3) 1.0122(9) 0.097(2) Uani 1 1 d . .
H9D H 0.5023 0.7004 1.0143 0.145 Uiso 1 1 d R .
H9E H 0.5159 0.7438 1.0805 0.145 Uiso 1 1 d R .
O10 O 0.6284(2) 0.67137(14) 0.4693(6) 0.0377(10) Uani 1 1 d . .
O11 O 0.6321(2) 0.64244(14) 0.7674(6) 0.0398(10) Uani 1 1 d . .
O12 O 0.3745(2) 0.72900(12) 0.0437(6) 0.0332(9) Uani 1 1 d . .
O13 O 0.2770(2) 0.72705(13) 0.1795(7) 0.0412(10) Uani 1 1 d . .
C1 C 0.7182(3) 0.58038(18) 1.1208(8) 0.0300(12) Uani 1 1 d . .
C2 C 0.6947(4) 0.53845(15) 1.1942(10) 0.0278(11) Uani 1 1 d . .
C3 C 0.7211(5) 0.5000 1.1371(11) 0.0289(17) Uani 1 2 d S .
H3 H 0.7562 0.5000 1.0611 0.035 Uiso 1 2 calc SR .
C4 C 0.6413(3) 0.53799(18) 1.3049(8) 0.0296(12) Uani 1 1 d . .
H4 H 0.6235 0.5638 1.3416 0.036 Uiso 1 1 calc R .
C5 C 0.6138(5) 0.5000 1.3621(12) 0.0320(18) Uani 1 2 d S .
C6 C 0.5532(5) 0.5000 1.4781(14) 0.039(2) Uani 1 2 d S .
C7 C 0.4780(8) 0.4839(5) 1.338(2) 0.075(4) Uani 0.50 1 d PU 1
H7B H 0.4679 0.5000 1.2090 0.113 Uiso 1 2 d SR 1
H7C H 0.4370 0.4896 1.3970 0.113 Uiso 0.50 1 d PR 1
H7A H 0.4815 0.4536 1.3179 0.113 Uiso 0.50 1 d PR 1
C8 C 0.5417(10) 0.5426(7) 1.562(3) 0.075(4) Uani 0.50 1 d PU 1
H8C H 0.5904 0.5539 1.6392 0.113 Uiso 0.50 1 d PR 1
H8A H 0.5084 0.5397 1.6480 0.113 Uiso 0.50 1 d PR 1
H8B H 0.5187 0.5618 1.4522 0.113 Uiso 0.50 1 d PR 1
C9 C 0.5807(10) 0.5305(7) 1.668(3) 0.075(4) Uani 0.50 1 d PU 2
H9B H 0.6231 0.5176 1.7666 0.113 Uiso 0.50 1 d PR 2
H9A H 0.5391 0.5351 1.7263 0.113 Uiso 0.50 1 d PR 2
H9C H 0.5965 0.5575 1.6254 0.113 Uiso 0.50 1 d PR 2
C10 C 0.6652(3) 0.75871(17) 0.6607(8) 0.0259(12) Uani 1 1 d . .
C11 C 0.5995(3) 0.78373(17) 0.5347(8) 0.0259(12) Uani 1 1 d . .
C12 C 0.5292(3) 0.77998(18) 0.5765(8) 0.0258(12) Uani 1 1 d . .
H12 H 0.5238 0.7605 0.6739 0.031 Uiso 1 1 calc R .
C13 C 0.4671(3) 0.80475(17) 0.4759(8) 0.0236(11) Uani 1 1 d . .
C14 C 0.3917(3) 0.79945(17) 0.5280(8) 0.0248(11) Uani 1 1 d . .
C15 C 0.4755(3) 0.83459(18) 0.3331(8) 0.0278(12) Uani 1 1 d . .
H15 H 0.4341 0.8519 0.2692 0.033 Uiso 1 1 calc R .
C16 C 0.5445(3) 0.83919(18) 0.2833(8) 0.0296(12) Uani 1 1 d . .
C17 C 0.5538(4) 0.8719(2) 0.1321(11) 0.0449(16) Uani 1 1 d . .
C18 C 0.4803(7) 0.8794(4) -0.0356(16) 0.123(3) Uani 1 1 d U .
H18A H 0.4559 0.8524 -0.0795 0.184 Uiso 1 1 calc R .
H18C H 0.4920 0.8933 -0.1480 0.184 Uiso 1 1 calc R .
H18B H 0.4463 0.8971 0.0143 0.184 Uiso 1 1 calc R .
C19 C 0.5754(7) 0.9135(4) 0.2407(17) 0.123(3) Uani 1 1 d U .
H19A H 0.5453 0.9178 0.3338 0.184 Uiso 1 1 calc R .
H19C H 0.5660 0.9365 0.1438 0.184 Uiso 1 1 calc R .
H19B H 0.6290 0.9130 0.3143 0.184 Uiso 1 1 calc R .
C20 C 0.6160(7) 0.8598(4) 0.0328(17) 0.123(3) Uani 1 1 d U .
H20B H 0.6644 0.8572 0.1351 0.184 Uiso 1 1 calc R .
H20C H 0.6198 0.8815 -0.0629 0.184 Uiso 1 1 calc R .
H20A H 0.6032 0.8329 -0.0365 0.184 Uiso 1 1 calc R .
C21 C 0.6061(3) 0.81291(18) 0.3841(8) 0.0287(12) Uani 1 1 d . .
H21 H 0.6523 0.8148 0.3508 0.034 Uiso 1 1 calc R .
C22 C 0.5958(3) 0.65850(18) 0.5936(9) 0.0286(12) Uani 1 1 d . .
C23 C 0.5098(3) 0.66085(18) 0.5475(8) 0.0272(12) Uani 1 1 d . .
C24 C 0.4689(3) 0.68560(17) 0.3896(8) 0.0263(12) Uani 1 1 d . .
H24 H 0.4944 0.7005 0.3109 0.032 Uiso 1 1 calc R .
C25 C 0.3890(3) 0.68860(18) 0.3458(8) 0.0272(11) Uani 1 1 d . .
C26 C 0.3429(3) 0.71696(19) 0.1801(8) 0.0289(12) Uani 1 1 d . .
C27 C 0.3524(3) 0.66518(17) 0.4657(8) 0.0284(12) Uani 1 1 d . .
H27 H 0.2994 0.6673 0.4384 0.034 Uiso 1 1 calc R .
C28 C 0.3920(3) 0.63916(18) 0.6226(9) 0.0315(13) Uani 1 1 d . .
C29 C 0.4729(3) 0.63760(18) 0.6646(8) 0.0300(13) Uani 1 1 d . .
H29 H 0.5015 0.6209 0.7714 0.036 Uiso 1 1 calc R .
C30 C 0.3504(3) 0.6111(2) 0.7390(11) 0.0405(15) Uani 1 1 d . .
C31 C 0.2798(5) 0.6326(3) 0.7722(15) 0.0799(16) Uani 1 1 d U .
H31C H 0.2928 0.6612 0.8216 0.120 Uiso 1 1 calc R .
H31A H 0.2622 0.6167 0.8699 0.120 Uiso 1 1 calc R .
H31B H 0.2399 0.6337 0.6460 0.120 Uiso 1 1 calc R .
C32 C 0.3239(5) 0.5709(3) 0.6127(14) 0.0799(16) Uani 1 1 d U .
H32C H 0.2825 0.5780 0.4954 0.120 Uiso 1 1 calc R .
H32A H 0.3066 0.5501 0.6929 0.120 Uiso 1 1 calc R .
H32B H 0.3659 0.5593 0.5703 0.120 Uiso 1 1 calc R .
C33 C 0.4005(5) 0.5977(3) 0.9477(14) 0.0799(16) Uani 1 1 d U .
H33B H 0.4420 0.5802 0.9326 0.120 Uiso 1 1 calc R .
H33A H 0.3702 0.5818 1.0169 0.120 Uiso 1 1 calc R .
H33C H 0.4209 0.6227 1.0253 0.120 Uiso 1 1 calc R .
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'
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'
Zn Zn 0.2839 1.4301 '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
O6 Ba1 O10 147.10(13) . 1_556
O6 Ba1 O13 66.65(14) . 4_566
O10 Ba1 O13 132.44(13) 1_556 4_566
O6 Ba1 O7 123.64(12) . 4_566
O10 Ba1 O7 89.23(12) 1_556 4_566
O13 Ba1 O7 73.75(13) 4_566 4_566
O6 Ba1 O9 67.31(13) . .
O10 Ba1 O9 79.91(14) 1_556 .
O13 Ba1 O9 111.7(2) 4_566 .
O7 Ba1 O9 168.79(13) 4_566 .
O6 Ba1 O4 65.75(11) . .
O10 Ba1 O4 139.27(11) 1_556 .
O13 Ba1 O4 72.22(11) 4_566 .
O7 Ba1 O4 64.97(11) 4_566 .
O9 Ba1 O4 125.61(15) . .
O6 Ba1 O5 123.70(11) . 1_556
O10 Ba1 O5 64.84(11) 1_556 1_556
O13 Ba1 O5 67.61(11) 4_566 1_556
O7 Ba1 O5 70.16(11) 4_566 1_556
O9 Ba1 O5 102.32(19) . 1_556
O4 Ba1 O5 126.01(9) . 1_556
O6 Ba1 Zn1 70.04(9) . .
O10 Ba1 Zn1 119.17(9) 1_556 .
O13 Ba1 Zn1 102.09(9) 4_566 .
O7 Ba1 Zn1 81.39(9) 4_566 .
O9 Ba1 Zn1 106.27(18) . .
O4 Ba1 Zn1 31.12(7) . .
O5 Ba1 Zn1 151.38(7) 1_556 .
O6 Ba1 Zn2 45.43(8) . .
O10 Ba1 Zn2 166.44(9) 1_556 .
O13 Ba1 Zn2 49.21(9) 4_566 .
O7 Ba1 Zn2 78.39(8) 4_566 .
O9 Ba1 Zn2 112.68(10) . .
O4 Ba1 Zn2 28.84(7) . .
O5 Ba1 Zn2 114.95(7) 1_556 .
Zn1 Ba1 Zn2 53.912(13) . .
O4 Zn1 O11 106.61(18) . .
O4 Zn1 O2 117.37(17) . .
O11 Zn1 O2 101.22(16) . .
O4 Zn1 O3 111.18(17) . .
O11 Zn1 O3 121.0(2) . .
O2 Zn1 O3 99.6(2) . .
O4 Zn1 Ba1 50.98(10) . .
O11 Zn1 Ba1 64.13(14) . .
O2 Zn1 Ba1 98.66(11) . .
O3 Zn1 Ba1 159.39(15) . .
O5 Zn2 O8 104.83(16) . 4_565
O5 Zn2 O4 116.85(15) . .
O8 Zn2 O4 108.34(16) 4_565 .
O5 Zn2 O12 121.97(17) . 4_566
O8 Zn2 O12 98.17(16) 4_565 4_566
O4 Zn2 O12 104.49(15) . 4_566
O5 Zn2 Ba1 94.59(11) . .
O8 Zn2 Ba1 153.02(12) 4_565 .
O4 Zn2 Ba1 45.12(10) . .
O12 Zn2 Ba1 86.81(11) 4_566 .
C1 O2 Zn1 112.4(3) . .
Zn1 O3 H3B 110.5 . .
Zn1 O3 H3A 110.4 . .
H3B O3 H3A 108.5 . .
Zn1 O4 Zn2 125.21(18) . .
Zn1 O4 Ba1 97.90(12) . .
Zn2 O4 Ba1 106.04(13) . .
C10 O5 Zn2 110.9(3) . .
C10 O5 Ba1 108.3(3) . 1_554
Zn2 O5 Ba1 115.48(16) . 1_554
C10 O6 Ba1 164.4(4) . .
C14 O7 Ba1 139.1(4) . 4_464
C14 O8 Zn2 129.3(3) . 4_465
Ba1 O9 H9D 110.6 . .
Ba1 O9 H9E 110.8 . .
H9D O9 H9E 108.2 . .
C22 O10 Ba1 174.4(4) . 1_554
C22 O11 Zn1 118.5(3) . .
C26 O12 Zn2 118.0(3) . 4_464
C26 O13 Ba1 142.1(4) . 4_464
O1 C1 O2 123.6(5) . .
O1 C1 C2 120.0(5) . .
O2 C1 C2 116.3(5) . .
C4 C2 C3 119.6(5) . .
C4 C2 C1 119.9(5) . .
C3 C2 C1 120.3(6) . .
C2 C3 C2 119.7(7) . 2_565
C2 C3 H3 120.2 . .
C2 C3 H3 120.2 2_565 .
C5 C4 C2 121.7(5) . .
C5 C4 H4 119.2 . .
C2 C4 H4 119.2 . .
C4 C5 C4 117.8(7) . 2_565
C4 C5 C6 121.1(3) . .
C4 C5 C6 121.1(4) 2_565 .
C8 C6 C8 127.0(15) . 2_565
C8 C6 C7 75.5(10) . 2_565
C8 C6 C7 110.1(11) 2_565 2_565
C8 C6 C7 110.1(11) . .
C8 C6 C7 75.5(10) 2_565 .
C7 C6 C7 38.8(13) 2_565 .
C8 C6 C5 113.6(7) . .
C8 C6 C5 113.6(7) 2_565 .
C7 C6 C5 108.6(8) 2_565 .
C7 C6 C5 108.6(8) . .
C8 C6 C9 35.5(10) . .
C8 C6 C9 105.6(12) 2_565 .
C7 C6 C9 110.0(10) 2_565 .
C7 C6 C9 138.0(10) . .
C5 C6 C9 108.8(8) . .
C8 C6 C9 105.6(12) . 2_565
C8 C6 C9 35.5(10) 2_565 2_565
C7 C6 C9 138.0(10) 2_565 2_565
C7 C6 C9 110.0(10) . 2_565
C5 C6 C9 108.8(8) . 2_565
C9 C6 C9 74.5(16) . 2_565
C7 C7 C6 70.6(7) 2_565 .
C7 C7 C8 116.7(8) 2_565 2_565
C6 C7 C8 51.5(8) . 2_565
C7 C7 H7B 59.3 2_565 .
C6 C7 H7B 107.8 . .
C8 C7 H7B 153.1 2_565 .
C7 C7 H7C 79.2 2_565 .
C6 C7 H7C 109.5 . .
C8 C7 H7C 96.2 2_565 .
H7B C7 H7C 108.3 . .
C7 C7 H7A 170.1 2_565 .
C6 C7 H7A 109.5 . .
C8 C7 H7A 67.9 2_565 .
H7B C7 H7A 112.3 . .
H7C C7 H7A 109.5 . .
C6 C8 C7 53.0(8) . 2_565
C6 C8 H8C 109.5 . .
C7 C8 H8C 152.9 2_565 .
C6 C8 H8A 109.5 . .
C7 C8 H8A 96.7 2_565 .
H8C C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C7 C8 H8B 66.1 2_565 .
H8C C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H9A 104.0 . .
C7 C8 H9A 122.2 2_565 .
H8C C8 H9A 79.6 . .
H8A C8 H9A 35.1 . .
H8B C8 H9A 139.2 . .
C6 C8 H9C 109.1 . .
C7 C8 H9C 145.7 2_565 .
H8C C8 H9C 9.4 . .
H8A C8 H9C 117.5 . .
H8B C8 H9C 101.3 . .
H9A C8 H9C 88.8 . .
C6 C9 C9 52.7(8) . 2_565
C6 C9 H8C 113.4 . .
C9 C9 H8C 157.8 2_565 .
C6 C9 H8A 88.4 . .
C9 C9 H8A 102.6 2_565 .
H8C C9 H8A 93.4 . .
C6 C9 H9B 109.5 . .
C9 C9 H9B 65.1 2_565 .
H8C C9 H9B 112.0 . .
H8A C9 H9B 138.0 . .
C6 C9 H9A 109.5 . .
C9 C9 H9A 98.6 2_565 .
H8C C9 H9A 102.8 . .
H8A C9 H9A 29.6 . .
H9B C9 H9A 109.5 . .
C6 C9 H9C 109.5 . .
C9 C9 H9C 151.2 2_565 .
H8C C9 H9C 6.7 . .
H8A C9 H9C 98.8 . .
H9B C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
O6 C10 O5 123.2(5) . .
O6 C10 C11 118.8(4) . .
O5 C10 C11 118.0(5) . .
C12 C11 C21 118.6(5) . .
C12 C11 C10 118.0(5) . .
C21 C11 C10 123.3(5) . .
C13 C12 C11 121.1(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C15 119.5(5) . .
C12 C13 C14 118.9(5) . .
C15 C13 C14 121.6(5) . .
O7 C14 O8 125.2(5) . .
O7 C14 C13 119.4(5) . .
O8 C14 C13 115.4(5) . .
C13 C15 C16 121.7(5) . .
C13 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C15 C16 C21 117.7(5) . .
C15 C16 C17 121.6(5) . .
C21 C16 C17 120.7(5) . .
C19 C17 C16 108.2(6) . .
C19 C17 C18 107.3(8) . .
C16 C17 C18 112.6(6) . .
C19 C17 C20 108.5(8) . .
C16 C17 C20 112.4(6) . .
C18 C17 C20 107.7(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
H18C C18 H18B 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
H19C C19 H19B 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
C16 C21 C11 121.4(5) . .
C16 C21 H21 119.3 . .
C11 C21 H21 119.3 . .
O10 C22 O11 123.2(5) . .
O10 C22 C23 120.6(5) . .
O11 C22 C23 116.3(4) . .
C24 C23 C29 120.9(5) . .
C24 C23 C22 119.6(5) . .
C29 C23 C22 119.6(5) . .
C23 C24 C25 120.4(5) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C27 118.2(5) . .
C24 C25 C26 121.8(5) . .
C27 C25 C26 120.0(5) . .
O13 C26 O12 123.6(5) . .
O13 C26 C25 119.1(5) . .
O12 C26 C25 117.3(4) . .
C28 C27 C25 122.6(5) . .
C28 C27 H27 118.7 . .
C25 C27 H27 118.7 . .
C27 C28 C29 117.5(5) . .
C27 C28 C30 121.6(5) . .
C29 C28 C30 120.8(5) . .
C23 C29 C28 120.4(5) . .
C23 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C31 C30 C28 112.7(5) . .
C31 C30 C32 107.9(6) . .
C28 C30 C32 107.5(5) . .
C31 C30 C33 106.6(6) . .
C28 C30 C33 113.5(5) . .
C32 C30 C33 108.6(6) . .
C30 C31 H31C 109.5 . .
C30 C31 H31A 109.5 . .
H31C C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31C C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C32 H32C 109.5 . .
C30 C32 H32A 109.5 . .
H32C C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32C C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C33 H33B 109.5 . .
C30 C33 H33A 109.5 . .
H33B C33 H33A 109.5 . .
C30 C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O6 2.686(4) .
Ba1 O10 2.688(4) 1_556
Ba1 O13 2.701(4) 4_566
Ba1 O7 2.766(4) 4_566
Ba1 O9 2.808(5) .
Ba1 O4 2.910(3) .
Ba1 O5 3.203(4) 1_556
Ba1 Zn1 3.7104(7) .
Ba1 Zn2 3.9472(6) .
Zn1 O4 1.936(4) .
Zn1 O11 1.954(4) .
Zn1 O2 1.954(4) .
Zn1 O3 1.987(4) .
Zn2 O5 1.975(4) .
Zn2 O8 1.980(3) 4_565
Zn2 O4 1.981(3) .
Zn2 O12 1.989(4) 4_566
O1 C1 1.237(6) .
O2 C1 1.279(6) .
O3 H3B 0.8655 .
O3 H3A 0.8659 .
O5 C10 1.294(6) .
O5 Ba1 3.203(4) 1_554
O6 C10 1.232(6) .
O7 C14 1.251(7) .
O7 Ba1 2.766(4) 4_464
O8 C14 1.267(6) .
O8 Zn2 1.980(3) 4_465
O9 H9D 0.8822 .
O9 H9E 0.8842 .
O10 C22 1.233(6) .
O10 Ba1 2.688(4) 1_554
O11 C22 1.291(7) .
O12 C26 1.284(6) .
O12 Zn2 1.989(4) 4_464
O13 C26 1.235(6) .
O13 Ba1 2.701(4) 4_464
C1 C2 1.508(7) .
C2 C4 1.389(8) .
C2 C3 1.390(6) .
C3 C2 1.390(6) 2_565
C3 H3 0.9300 .
C4 C5 1.387(6) .
C4 H4 0.9300 .
C5 C4 1.387(6) 2_565
C5 C6 1.528(10) .
C6 C8 1.49(2) .
C6 C8 1.49(2) 2_565
C6 C7 1.518(16) 2_565
C6 C7 1.519(16) .
C6 C9 1.577(19) .
C6 C9 1.577(19) 2_565
C7 C7 1.01(3) 2_565
C7 C8 1.84(2) 2_565
C7 H7B 0.9875 .
C7 H7C 0.9600 .
C7 H7A 0.9601 .
C8 C7 1.84(2) 2_565
C8 H8C 0.9601 .
C8 H8A 0.9599 .
C8 H8B 0.9599 .
C8 H9A 1.1662 .
C8 H9C 1.0733 .
C9 C9 1.91(4) 2_565
C9 H8C 0.7871 .
C9 H9B 0.9600 .
C9 H9A 0.9601 .
C9 H9C 0.9601 .
C10 C11 1.483(8) .
C11 C12 1.389(7) .
C11 C21 1.409(7) .
C12 C13 1.380(7) .
C12 H12 0.9300 .
C13 C15 1.392(7) .
C13 C14 1.518(7) .
C15 C16 1.394(7) .
C15 H15 0.9300 .
C16 C21 1.402(8) .
C16 C17 1.500(8) .
C17 C19 1.495(14) .
C17 C18 1.515(12) .
C17 C20 1.522(13) .
C18 H18A 0.9600 .
C18 H18C 0.9600 .
C18 H18B 0.9600 .
C19 H19A 0.9600 .
C19 H19C 0.9600 .
C19 H19B 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20 H20A 0.9600 .
C21 H21 0.9300 .
C22 C23 1.504(7) .
C23 C24 1.367(7) .
C23 C29 1.387(7) .
C24 C25 1.399(7) .
C24 H24 0.9300 .
C25 C27 1.399(7) .
C25 C26 1.497(8) .
C27 C28 1.379(8) .
C27 H27 0.9300 .
C28 C29 1.415(7) .
C28 C30 1.523(8) .
C29 H29 0.9300 .
C30 C31 1.519(10) .
C30 C32 1.523(11) .
C30 C33 1.523(11) .
C31 H31C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C32 H32C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C33 H33B 0.9600 .
C33 H33A 0.9600 .
C33 H33C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Ba1 Zn1 O4 75.88(16) . .
O10 Ba1 Zn1 O4 -139.00(16) 1_556 .
O13 Ba1 Zn1 O4 16.48(17) 4_566 .
O7 Ba1 Zn1 O4 -54.75(16) 4_566 .
O9 Ba1 Zn1 O4 133.6(2) . .
O5 Ba1 Zn1 O4 -48.64(19) 1_556 .
Zn2 Ba1 Zn1 O4 27.12(13) . .
O6 Ba1 Zn1 O11 -67.42(16) . .
O10 Ba1 Zn1 O11 77.70(16) 1_556 .
O13 Ba1 Zn1 O11 -126.83(16) 4_566 .
O7 Ba1 Zn1 O11 161.95(15) 4_566 .
O9 Ba1 Zn1 O11 -9.7(2) . .
O4 Ba1 Zn1 O11 -143.30(18) . .
O5 Ba1 Zn1 O11 168.06(19) 1_556 .
Zn2 Ba1 Zn1 O11 -116.18(13) . .
O6 Ba1 Zn1 O2 -165.75(16) . .
O10 Ba1 Zn1 O2 -20.63(16) 1_556 .
O13 Ba1 Zn1 O2 134.84(16) 4_566 .
O7 Ba1 Zn1 O2 63.62(16) 4_566 .
O9 Ba1 Zn1 O2 -108.0(2) . .
O4 Ba1 Zn1 O2 118.37(19) . .
O5 Ba1 Zn1 O2 69.7(2) 1_556 .
Zn2 Ba1 Zn1 O2 145.49(13) . .
O6 Ba1 Zn1 O3 42.4(4) . .
O10 Ba1 Zn1 O3 -172.5(4) 1_556 .
O13 Ba1 Zn1 O3 -17.1(4) 4_566 .
O7 Ba1 Zn1 O3 -88.3(4) 4_566 .
O9 Ba1 Zn1 O3 100.1(5) . .
O4 Ba1 Zn1 O3 -33.5(5) . .
O5 Ba1 Zn1 O3 -82.2(5) 1_556 .
Zn2 Ba1 Zn1 O3 -6.4(4) . .
O6 Ba1 Zn2 O5 -2.40(18) . .
O10 Ba1 Zn2 O5 158.1(4) 1_556 .
O13 Ba1 Zn2 O5 -99.02(17) 4_566 .
O7 Ba1 Zn2 O5 -177.48(15) 4_566 .
O9 Ba1 Zn2 O5 0.7(3) . .
O4 Ba1 Zn2 O5 124.02(19) . .
O5 Ba1 Zn2 O5 -116.02(17) 1_556 .
Zn1 Ba1 Zn2 O5 94.78(12) . .
O6 Ba1 Zn2 O8 -138.8(3) . 4_565
O10 Ba1 Zn2 O8 21.7(5) 1_556 4_565
O13 Ba1 Zn2 O8 124.6(3) 4_566 4_565
O7 Ba1 Zn2 O8 46.2(3) 4_566 4_565
O9 Ba1 Zn2 O8 -135.7(3) . 4_565
O4 Ba1 Zn2 O8 -12.3(3) . 4_565
O5 Ba1 Zn2 O8 107.6(3) 1_556 4_565
Zn1 Ba1 Zn2 O8 -41.6(3) . 4_565
O6 Ba1 Zn2 O4 -126.4(2) . .
O10 Ba1 Zn2 O4 34.0(4) 1_556 .
O13 Ba1 Zn2 O4 136.96(19) 4_566 .
O7 Ba1 Zn2 O4 58.50(17) 4_566 .
O9 Ba1 Zn2 O4 -123.3(3) . .
O5 Ba1 Zn2 O4 119.96(16) 1_556 .
Zn1 Ba1 Zn2 O4 -29.24(15) . .
O6 Ba1 Zn2 O12 119.44(18) . 4_566
O10 Ba1 Zn2 O12 -80.1(4) 1_556 4_566
O13 Ba1 Zn2 O12 22.82(18) 4_566 4_566
O7 Ba1 Zn2 O12 -55.64(15) 4_566 4_566
O9 Ba1 Zn2 O12 122.5(3) . 4_566
O4 Ba1 Zn2 O12 -114.14(19) . 4_566
O5 Ba1 Zn2 O12 5.82(14) 1_556 4_566
Zn1 Ba1 Zn2 O12 -143.38(12) . 4_566
O4 Zn1 O2 C1 68.5(4) . .
O11 Zn1 O2 C1 -47.1(4) . .
O3 Zn1 O2 C1 -171.6(4) . .
Ba1 Zn1 O2 C1 18.1(4) . .
O11 Zn1 O4 Zn2 -81.9(2) . .
O2 Zn1 O4 Zn2 165.55(18) . .
O3 Zn1 O4 Zn2 51.9(3) . .
Ba1 Zn1 O4 Zn2 -116.1(2) . .
O11 Zn1 O4 Ba1 34.13(16) . .
O2 Zn1 O4 Ba1 -78.39(16) . .
O3 Zn1 O4 Ba1 167.96(17) . .
O5 Zn2 O4 Zn1 44.4(3) . .
O8 Zn2 O4 Zn1 -73.7(2) 4_565 .
O12 Zn2 O4 Zn1 -177.6(2) 4_566 .
Ba1 Zn2 O4 Zn1 112.2(2) . .
O5 Zn2 O4 Ba1 -67.83(18) . .
O8 Zn2 O4 Ba1 174.14(14) 4_565 .
O12 Zn2 O4 Ba1 70.23(16) 4_566 .
O6 Ba1 O4 Zn1 -91.24(16) . .
O10 Ba1 O4 Zn1 61.4(2) 1_556 .
O13 Ba1 O4 Zn1 -163.07(17) 4_566 .
O7 Ba1 O4 Zn1 116.99(17) 4_566 .
O9 Ba1 O4 Zn1 -58.7(3) . .
O5 Ba1 O4 Zn1 153.61(11) 1_556 .
Zn2 Ba1 O4 Zn1 -130.2(2) . .
O6 Ba1 O4 Zn2 38.96(15) . .
O10 Ba1 O4 Zn2 -168.39(15) 1_556 .
O13 Ba1 O4 Zn2 -32.86(15) 4_566 .
O7 Ba1 O4 Zn2 -112.81(17) 4_566 .
O9 Ba1 O4 Zn2 71.5(3) . .
O5 Ba1 O4 Zn2 -76.18(17) 1_556 .
Zn1 Ba1 O4 Zn2 130.2(2) . .
O8 Zn2 O5 C10 169.3(4) 4_565 .
O4 Zn2 O5 C10 49.3(4) . .
O12 Zn2 O5 C10 -81.0(4) 4_566 .
Ba1 Zn2 O5 C10 8.2(4) . .
O8 Zn2 O5 Ba1 45.6(2) 4_565 1_554
O4 Zn2 O5 Ba1 -74.33(18) . 1_554
O12 Zn2 O5 Ba1 155.39(14) 4_566 1_554
Ba1 Zn2 O5 Ba1 -115.50(12) . 1_554
O10 Ba1 O6 C10 176.9(14) 1_556 .
O13 Ba1 O6 C10 43.6(15) 4_566 .
O7 Ba1 O6 C10 -5.6(15) 4_566 .
O9 Ba1 O6 C10 171.7(15) . .
O4 Ba1 O6 C10 -36.6(14) . .
O5 Ba1 O6 C10 81.8(15) 1_556 .
Zn1 Ba1 O6 C10 -69.9(15) . .
Zn2 Ba1 O6 C10 -11.4(14) . .
O4 Zn1 O11 C22 93.3(4) . .
O2 Zn1 O11 C22 -143.5(4) . .
O3 Zn1 O11 C22 -35.0(5) . .
Ba1 Zn1 O11 C22 122.2(5) . .
Zn1 O2 C1 O1 -21.5(7) . .
Zn1 O2 C1 C2 156.2(4) . .
O1 C1 C2 C4 14.4(9) . .
O2 C1 C2 C4 -163.4(6) . .
O1 C1 C2 C3 -171.1(6) . .
O2 C1 C2 C3 11.1(9) . .
C4 C2 C3 C2 -1.0(12) . 2_565
C1 C2 C3 C2 -175.6(4) . 2_565
C3 C2 C4 C5 0.6(11) . .
C1 C2 C4 C5 175.1(6) . .
C2 C4 C5 C4 -0.1(12) . 2_565
C2 C4 C5 C6 -178.0(7) . .
C4 C5 C6 C8 -13.4(15) . .
C4 C5 C6 C8 168.7(11) 2_565 .
C4 C5 C6 C8 -168.7(11) . 2_565
C4 C5 C6 C8 13.4(15) 2_565 2_565
C4 C5 C6 C7 68.4(11) . 2_565
C4 C5 C6 C7 -109.4(9) 2_565 2_565
C4 C5 C6 C7 109.4(9) . .
C4 C5 C6 C7 -68.4(11) 2_565 .
C4 C5 C6 C9 -51.3(13) . .
C4 C5 C6 C9 130.8(10) 2_565 .
C4 C5 C6 C9 -130.8(10) . 2_565
C4 C5 C6 C9 51.3(13) 2_565 2_565
C8 C6 C7 C7 28.2(8) . 2_565
C8 C6 C7 C7 152.7(8) 2_565 2_565
C5 C6 C7 C7 -96.8(4) . 2_565
C9 C6 C7 C7 55.4(14) . 2_565
C9 C6 C7 C7 144.2(9) 2_565 2_565
C8 C6 C7 C8 -124.5(16) . 2_565
C7 C6 C7 C8 -152.7(8) 2_565 2_565
C5 C6 C7 C8 110.5(8) . 2_565
C9 C6 C7 C8 -97.4(16) . 2_565
C9 C6 C7 C8 -8.5(11) 2_565 2_565
C8 C6 C8 C7 -104.4(18) 2_565 2_565
C7 C6 C8 C7 -17.8(8) . 2_565
C5 C6 C8 C7 104.3(9) . 2_565
C9 C6 C8 C7 -166.1(18) . 2_565
C9 C6 C8 C7 -136.5(11) 2_565 2_565
C8 C6 C9 C9 150.4(14) . 2_565
C8 C6 C9 C9 17.3(8) 2_565 2_565
C7 C6 C9 C9 136.1(10) 2_565 2_565
C7 C6 C9 C9 102.8(15) . 2_565
C5 C6 C9 C9 -105.0(8) . 2_565
Ba1 O6 C10 O5 20.8(19) . .
Ba1 O6 C10 C11 -158.7(12) . .
Zn2 O5 C10 O6 -13.1(7) . .
Ba1 O5 C10 O6 114.6(5) 1_554 .
Zn2 O5 C10 C11 166.4(4) . .
Ba1 O5 C10 C11 -65.9(5) 1_554 .
O6 C10 C11 C12 -11.9(8) . .
O5 C10 C11 C12 168.6(5) . .
O6 C10 C11 C21 164.1(5) . .
O5 C10 C11 C21 -15.5(8) . .
C21 C11 C12 C13 -1.1(8) . .
C10 C11 C12 C13 175.0(5) . .
C11 C12 C13 C15 -1.3(8) . .
C11 C12 C13 C14 -179.8(5) . .
Ba1 O7 C14 O8 -62.0(8) 4_464 .
Ba1 O7 C14 C13 120.8(5) 4_464 .
Zn2 O8 C14 O7 -1.5(8) 4_465 .
Zn2 O8 C14 C13 175.8(3) 4_465 .
C12 C13 C14 O7 -170.5(5) . .
C15 C13 C14 O7 11.0(8) . .
C12 C13 C14 O8 12.1(7) . .
C15 C13 C14 O8 -166.4(5) . .
C12 C13 C15 C16 2.3(8) . .
C14 C13 C15 C16 -179.3(5) . .
C13 C15 C16 C21 -0.7(9) . .
C13 C15 C16 C17 -178.9(5) . .
C15 C16 C17 C19 85.1(8) . .
C21 C16 C17 C19 -93.0(8) . .
C15 C16 C17 C18 -33.3(10) . .
C21 C16 C17 C18 148.6(8) . .
C15 C16 C17 C20 -155.1(7) . .
C21 C16 C17 C20 26.8(10) . .
C15 C16 C21 C11 -1.8(8) . .
C17 C16 C21 C11 176.4(5) . .
C12 C11 C21 C16 2.7(8) . .
C10 C11 C21 C16 -173.2(5) . .
Ba1 O10 C22 O11 -157(4) 1_554 .
Ba1 O10 C22 C23 23(5) 1_554 .
Zn1 O11 C22 O10 -8.5(8) . .
Zn1 O11 C22 C23 171.4(4) . .
O10 C22 C23 C24 -14.5(8) . .
O11 C22 C23 C24 165.6(5) . .
O10 C22 C23 C29 165.0(6) . .
O11 C22 C23 C29 -14.9(8) . .
C29 C23 C24 C25 1.3(9) . .
C22 C23 C24 C25 -179.2(5) . .
C23 C24 C25 C27 -0.9(8) . .
C23 C24 C25 C26 177.2(5) . .
Ba1 O13 C26 O12 -58.4(9) 4_464 .
Ba1 O13 C26 C25 122.6(6) 4_464 .
Zn2 O12 C26 O13 0.2(8) 4_464 .
Zn2 O12 C26 C25 179.2(4) 4_464 .
C24 C25 C26 O13 -161.8(5) . .
C27 C25 C26 O13 16.3(9) . .
C24 C25 C26 O12 19.2(8) . .
C27 C25 C26 O12 -162.8(5) . .
C24 C25 C27 C28 -0.7(9) . .
C26 C25 C27 C28 -178.8(5) . .
C25 C27 C28 C29 1.8(9) . .
C25 C27 C28 C30 -174.6(6) . .
C24 C23 C29 C28 -0.1(9) . .
C22 C23 C29 C28 -179.5(5) . .
C27 C28 C29 C23 -1.5(9) . .
C30 C28 C29 C23 175.0(5) . .
C27 C28 C30 C31 -37.7(9) . .
C29 C28 C30 C31 145.9(7) . .
C27 C28 C30 C32 81.0(7) . .
C29 C28 C30 C32 -95.4(7) . .
C27 C28 C30 C33 -159.0(6) . .
C29 C28 C30 C33 24.7(9) . .
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 0.547 0.000 0.029 302 19 ' '
2 0.047 0.500 -0.238 302 19 ' '
3 0.924 0.000 0.820 8 1 ' '
4 0.424 0.500 0.820 8 1 ' '
