#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/36/7213641.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_7213641
loop_
_publ_author_name
'Zhang, Huabin'
'Lin, Ping'
'Shan, Xiaochen'
'Han, Liwei'
'Du, Shaowu'
_publ_section_title
;
 Absolute helicity induction: chiral information transfer from metal
 centre to the framework
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1245
_journal_paper_doi               10.1039/c3ce42157k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H28 Ba Cd N O13, H2 O'
_chemical_formula_sum            'C32 H30 Ba Cd N O14'
_chemical_formula_weight         902.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2339(4)
_cell_length_b                   22.3320(14)
_cell_length_c                   23.4396(13)
_cell_measurement_reflns_used    10765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      3.0836
_cell_volume                     3786.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         4900
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0367
_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)+(0.0763P)²+2.7675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                6460
_reflns_number_total             6669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42157k.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7213641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Cd1 Cd 0.79459(6) 0.486806(19) 0.187075(16) 0.03334(12) Uani 1 1 d .
Ba1 Ba 0.31748(5) 0.546007(15) 0.227610(14) 0.03364(11) Uani 1 1 d .
C1 C -0.1617(9) 0.4344(3) 0.6035(3) 0.0397(14) Uani 1 1 d .
C2 C -0.0846(9) 0.3971(3) 0.5552(3) 0.0389(14) Uani 1 1 d .
C3 C -0.1729(11) 0.3453(3) 0.5367(3) 0.0487(16) Uani 1 1 d .
H3A H -0.2801 0.3325 0.5548 0.058 Uiso 1 1 calc R
C4 C -0.1028(11) 0.3128(3) 0.4916(3) 0.0507(18) Uani 1 1 d .
H4A H -0.1621 0.2780 0.4798 0.061 Uiso 1 1 calc R
C5 C 0.0587(12) 0.3322(3) 0.4633(3) 0.0483(17) Uani 1 1 d .
C6 C 0.1453(11) 0.3834(3) 0.4814(3) 0.057(2) Uani 1 1 d .
H6A H 0.2514 0.3967 0.4629 0.068 Uiso 1 1 calc R
C7 C 0.0758(12) 0.4150(3) 0.5265(3) 0.0541(19) Uani 1 1 d .
H7A H 0.1369 0.4494 0.5385 0.065 Uiso 1 1 calc R
C8 C 0.2400(10) 0.3229(3) 0.3795(3) 0.0464(17) Uani 1 1 d .
C9 C 0.1679(11) 0.3594(3) 0.3372(3) 0.0492(16) Uani 1 1 d .
H9A H 0.0417 0.3672 0.3357 0.059 Uiso 1 1 calc R
C10 C 0.2856(10) 0.3841(3) 0.2975(3) 0.0452(15) Uani 1 1 d .
H10A H 0.2379 0.4086 0.2689 0.054 Uiso 1 1 calc R
C11 C 0.4724(10) 0.3731(3) 0.2994(3) 0.0408(14) Uani 1 1 d .
C12 C 0.5418(12) 0.3350(4) 0.3397(3) 0.062(2) Uani 1 1 d .
H12A H 0.6676 0.3265 0.3406 0.074 Uiso 1 1 calc R
C13 C 0.4215(12) 0.3085(4) 0.3801(4) 0.063(2) Uani 1 1 d .
H13A H 0.4668 0.2814 0.4068 0.076 Uiso 1 1 calc R
C14 C 0.6024(9) 0.4064(3) 0.2608(3) 0.0400(15) Uani 1 1 d .
C15 C 0.8157(8) 0.5728(3) 0.2752(2) 0.0405(14) Uani 1 1 d .
C16 C 0.8407(8) 0.6045(3) 0.3309(2) 0.0364(13) Uani 1 1 d .
C17 C 0.9904(10) 0.5874(4) 0.3665(3) 0.064(3) Uani 1 1 d .
H17A H 1.0685 0.5564 0.3555 0.076 Uiso 1 1 calc R
C18 C 1.0194(12) 0.6166(4) 0.4172(3) 0.064(2) Uani 1 1 d .
H18A H 1.1215 0.6067 0.4394 0.076 Uiso 1 1 calc R
C19 C 0.9001(10) 0.6598(3) 0.4354(3) 0.0391(15) Uani 1 1 d .
C20 C 0.7506(11) 0.6754(3) 0.4026(3) 0.0524(19) Uani 1 1 d .
H20A H 0.6687 0.7046 0.4152 0.063 Uiso 1 1 calc R
C21 C 0.7218(10) 0.6472(3) 0.3502(3) 0.0450(15) Uani 1 1 d .
H21A H 0.6199 0.6577 0.3281 0.054 Uiso 1 1 calc R
C22 C 1.0523(10) 0.6647(3) 0.5241(2) 0.0376(14) Uani 1 1 d .
C23 C 1.2350(11) 0.6808(3) 0.5206(3) 0.0446(16) Uani 1 1 d .
H23A H 1.2726 0.7102 0.4951 0.054 Uiso 1 1 calc R
C24 C 1.3638(10) 0.6525(3) 0.5558(3) 0.0400(15) Uani 1 1 d .
H24A H 1.4885 0.6623 0.5534 0.048 Uiso 1 1 calc R
C25 C 1.3032(8) 0.6090(2) 0.5946(2) 0.0305(11) Uani 1 1 d .
C26 C 1.1154(9) 0.5960(3) 0.5994(3) 0.0439(16) Uani 1 1 d .
H26A H 1.0740 0.5688 0.6267 0.053 Uiso 1 1 calc R
C27 C 0.9892(9) 0.6244(3) 0.5626(3) 0.0473(17) Uani 1 1 d .
H27A H 0.8637 0.6156 0.5647 0.057 Uiso 1 1 calc R
C28 C 1.4416(9) 0.5753(3) 0.6295(2) 0.0341(13) Uani 1 1 d .
C30 C 0.1577(13) 0.6930(3) 0.2704(4) 0.066(2) Uani 1 1 d .
H30A H 0.0602 0.6823 0.2466 0.080 Uiso 1 1 calc R
C31 C 0.292(2) 0.7626(5) 0.3364(5) 0.118(5) Uani 1 1 d .
H31A H 0.3886 0.7332 0.3360 0.176 Uiso 1 1 calc R
H31B H 0.2459 0.7671 0.3746 0.176 Uiso 1 1 calc R
H31C H 0.3398 0.8003 0.3233 0.176 Uiso 1 1 calc R
C32 C -0.0212(16) 0.7810(4) 0.2922(5) 0.087(3) Uani 1 1 d .
H32A H -0.1076 0.7606 0.2680 0.130 Uiso 1 1 calc R
H32B H 0.0129 0.8184 0.2750 0.130 Uiso 1 1 calc R
H32C H -0.0770 0.7883 0.3287 0.130 Uiso 1 1 calc R
O1 O -0.0506(7) 0.4657(2) 0.63147(18) 0.0472(11) Uani 1 1 d .
O2 O -0.3298(7) 0.4337(2) 0.6135(2) 0.0546(12) Uani 1 1 d .
O3 O 0.1185(9) 0.2967(2) 0.4200(2) 0.0605(16) Uani 1 1 d .
O4 O 0.7727(7) 0.3967(3) 0.2628(2) 0.0656(15) Uani 1 1 d .
O5 O 0.5363(6) 0.44608(19) 0.22794(17) 0.0418(10) Uani 1 1 d .
O6 O 0.9437(6) 0.5387(2) 0.25769(18) 0.0492(12) Uani 1 1 d .
O7 O 0.6679(7) 0.5793(3) 0.2484(2) 0.0517(12) Uani 1 1 d .
O8 O 0.9237(7) 0.6898(2) 0.48662(19) 0.0491(12) Uani 1 1 d .
O9 O 1.6106(6) 0.5839(2) 0.62230(19) 0.0439(11) Uani 1 1 d .
O10 O 1.3829(6) 0.5373(2) 0.66535(19) 0.0430(11) Uani 1 1 d .
O11 O 0.2939(10) 0.6589(3) 0.2732(3) 0.0838(19) Uani 1 1 d .
O12 O 0.4083(9) 0.5203(3) 0.3428(2) 0.0725(16) Uani 1 1 d .
H13C H 0.5159 0.5044 0.3548 0.087 Uiso 1 1 d R
H13B H 0.3213 0.5294 0.3635 0.109 Uiso 1 1 d R
N1 N 0.1448(11) 0.7437(3) 0.2997(3) 0.0662(19) Uani 1 1 d .
O13 O 0.1418(9) 0.6198(3) 0.1488(3) 0.0725(17) Uani 1 1 d .
O14 O 0.5639(10) 0.5029(3) 0.4223(3) 0.088(2) Uani 1 1 d .
H16A H 0.6785 0.4879 0.4264 0.105 Uiso 1 1 d R
H16B H 0.4936 0.5102 0.4532 0.105 Uiso 1 1 d R
C33 C 0.191(2) 0.6750(5) 0.1266(5) 0.112(4) Uani 1 1 d .
H33A H 0.0974 0.6881 0.1003 0.168 Uiso 1 1 calc R
H33B H 0.3069 0.6716 0.1071 0.168 Uiso 1 1 calc R
H33C H 0.2015 0.7035 0.1570 0.168 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'
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'
Cd Cd -0.8075 1.2024 '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
O6 Cd1 O5 106.44(16) . .
O6 Cd1 O9 133.26(16) . 2_764
O5 Cd1 O9 104.32(16) . 2_764
O6 Cd1 O1 120.49(18) . 2_564
O5 Cd1 O1 78.78(15) . 2_564
O9 Cd1 O1 99.33(16) 2_764 2_564
O6 Cd1 O10 79.22(14) . 2_764
O5 Cd1 O10 141.06(16) . 2_764
O9 Cd1 O10 54.99(15) 2_764 2_764
O1 Cd1 O10 132.44(16) 2_564 2_764
O6 Cd1 O2 95.26(18) . 2_564
O5 Cd1 O2 131.10(16) . 2_564
O9 Cd1 O2 90.11(17) 2_764 2_564
O1 Cd1 O2 52.63(16) 2_564 2_564
O10 Cd1 O2 85.14(17) 2_764 2_564
O6 Cd1 C28 106.64(17) . 2_764
O5 Cd1 C28 125.32(16) . 2_764
O9 Cd1 C28 27.22(17) 2_764 2_764
O1 Cd1 C28 117.74(16) 2_564 2_764
O10 Cd1 C28 27.77(16) 2_764 2_764
O2 Cd1 C28 87.05(18) 2_564 2_764
O6 Cd1 Ba1 94.05(11) . .
O5 Cd1 Ba1 45.17(11) . .
O9 Cd1 Ba1 132.32(11) 2_764 .
O1 Cd1 Ba1 47.73(11) 2_564 .
O10 Cd1 Ba1 171.89(10) 2_764 .
O2 Cd1 Ba1 91.03(13) 2_564 .
C28 Cd1 Ba1 159.31(13) 2_764 .
O6 Cd1 Ba1 40.39(10) . 1_655
O5 Cd1 Ba1 141.36(11) . 1_655
O9 Cd1 Ba1 95.68(11) 2_764 1_655
O1 Cd1 Ba1 130.47(11) 2_564 1_655
O10 Cd1 Ba1 40.82(10) 2_764 1_655
O2 Cd1 Ba1 80.61(12) 2_564 1_655
C28 Cd1 Ba1 68.49(13) 2_764 1_655
Ba1 Cd1 Ba1 131.458(14) . 1_655
O7 Ba1 O5 71.31(15) . .
O7 Ba1 O11 74.52(19) . .
O5 Ba1 O11 141.65(18) . .
O7 Ba1 O13 112.80(18) . .
O5 Ba1 O13 138.53(17) . .
O11 Ba1 O13 71.7(2) . .
O7 Ba1 O10 140.77(14) . 2_664
O5 Ba1 O10 75.92(14) . 2_664
O11 Ba1 O10 142.09(17) . 2_664
O13 Ba1 O10 79.01(16) . 2_664
O7 Ba1 O6 151.86(13) . 1_455
O5 Ba1 O6 120.71(15) . 1_455
O11 Ba1 O6 84.00(19) . 1_455
O13 Ba1 O6 76.14(18) . 1_455
O10 Ba1 O6 65.70(12) 2_664 1_455
O7 Ba1 O1 66.91(14) . 2_564
O5 Ba1 O1 65.27(13) . 2_564
O11 Ba1 O1 115.6(2) . 2_564
O13 Ba1 O1 78.36(18) . 2_564
O10 Ba1 O1 80.22(13) 2_664 2_564
O6 Ba1 O1 140.50(13) 1_455 2_564
O7 Ba1 O12 70.42(17) . .
O5 Ba1 O12 72.43(15) . .
O11 Ba1 O12 80.2(2) . .
O13 Ba1 O12 149.0(2) . .
O10 Ba1 O12 119.05(17) 2_664 .
O6 Ba1 O12 88.40(16) 1_455 .
O1 Ba1 O12 127.00(17) 2_564 .
O7 Ba1 Cd1 44.60(11) . .
O5 Ba1 Cd1 36.37(9) . .
O11 Ba1 Cd1 118.13(15) . .
O13 Ba1 Cd1 116.94(15) . .
O10 Ba1 Cd1 96.27(9) 2_664 .
O6 Ba1 Cd1 156.38(11) 1_455 .
O1 Ba1 Cd1 39.64(9) 2_564 .
O12 Ba1 Cd1 87.55(13) . .
O7 Ba1 Cd1 175.97(10) . 1_455
O5 Ba1 Cd1 105.68(10) . 1_455
O11 Ba1 Cd1 109.14(15) . 1_455
O13 Ba1 Cd1 67.50(12) . 1_455
O10 Ba1 Cd1 35.23(9) 2_664 1_455
O6 Ba1 Cd1 32.02(9) 1_455 1_455
O1 Ba1 Cd1 109.52(10) 2_564 1_455
O12 Ba1 Cd1 111.54(13) . 1_455
Cd1 Ba1 Cd1 131.458(14) . 1_455
O2 C1 O1 122.7(6) . .
O2 C1 C2 119.7(6) . .
O1 C1 C2 117.6(6) . .
C3 C2 C7 118.0(6) . .
C3 C2 C1 121.5(6) . .
C7 C2 C1 120.5(6) . .
C4 C3 C2 120.6(7) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 120.2(6) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C6 C5 O3 125.0(7) . .
C6 C5 C4 119.2(6) . .
O3 C5 C4 115.8(6) . .
C5 C6 C7 120.1(7) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C6 C7 C2 121.9(6) . .
C6 C7 H7A 119.0 . .
C2 C7 H7A 119.0 . .
C13 C8 C9 120.9(6) . .
C13 C8 O3 119.7(7) . .
C9 C8 O3 119.2(7) . .
C10 C9 C8 119.1(7) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C11 C10 C9 120.9(7) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C12 C11 C10 119.6(7) . .
C12 C11 C14 119.6(7) . .
C10 C11 C14 120.5(6) . .
C11 C12 C13 119.8(7) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C8 C13 C12 119.4(7) . .
C8 C13 H13A 120.3 . .
C12 C13 H13A 120.3 . .
O4 C14 O5 121.0(6) . .
O4 C14 C11 120.5(6) . .
O5 C14 C11 118.4(6) . .
O7 C15 O6 122.2(5) . .
O7 C15 C16 119.1(6) . .
O6 C15 C16 118.6(5) . .
C21 C16 C17 118.4(5) . .
C21 C16 C15 123.0(6) . .
C17 C16 C15 118.5(5) . .
C18 C17 C16 119.8(7) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
C19 C18 C17 120.7(7) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
C18 C19 C20 120.2(6) . .
C18 C19 O8 122.4(6) . .
C20 C19 O8 117.4(6) . .
C19 C20 C21 119.8(6) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C16 C21 C20 120.9(6) . .
C16 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C27 C22 C23 122.6(6) . .
C27 C22 O8 117.4(6) . .
C23 C22 O8 120.0(6) . .
C22 C23 C24 119.3(6) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C23 C24 C25 119.2(6) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C26 C25 C24 120.1(6) . .
C26 C25 C28 120.2(5) . .
C24 C25 C28 119.6(6) . .
C25 C26 C27 119.3(6) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
C22 C27 C26 119.3(6) . .
C22 C27 H27A 120.4 . .
C26 C27 H27A 120.4 . .
O9 C28 O10 121.4(6) . .
O9 C28 C25 120.2(5) . .
O10 C28 C25 118.4(6) . .
O9 C28 Cd1 57.2(3) . 2_765
O10 C28 Cd1 64.2(3) . 2_765
C25 C28 Cd1 176.5(4) . 2_765
O11 C30 N1 123.3(9) . .
O11 C30 H30A 118.4 . .
N1 C30 H30A 118.4 . .
N1 C31 H31A 109.5 . .
N1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 H32A 109.5 . .
N1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C1 O1 Cd1 93.3(4) . 2_565
C1 O1 Ba1 138.5(4) . 2_565
Cd1 O1 Ba1 92.63(13) 2_565 2_565
C1 O2 Cd1 91.2(4) . 2_565
C5 O3 C8 117.1(5) . .
C14 O5 Cd1 103.0(4) . .
C14 O5 Ba1 142.1(4) . .
Cd1 O5 Ba1 98.46(15) . .
C15 O6 Cd1 101.2(3) . .
C15 O6 Ba1 138.8(4) . 1_655
Cd1 O6 Ba1 107.60(15) . 1_655
C15 O7 Ba1 150.2(5) . .
C19 O8 C22 115.7(5) . .
C28 O9 Cd1 95.6(4) . 2_765
C28 O10 Cd1 88.1(4) . 2_765
C28 O10 Ba1 166.7(4) . 2_665
Cd1 O10 Ba1 103.95(14) 2_765 2_665
C30 O11 Ba1 126.1(6) . .
Ba1 O12 H13C 125.2 . .
Ba1 O12 H13B 109.5 . .
H13C O12 H13B 125.3 . .
C30 N1 C31 120.6(8) . .
C30 N1 C32 118.6(8) . .
C31 N1 C32 120.7(8) . .
C33 O13 Ba1 131.3(7) . .
H16A O14 H16B 120.0 . .
O13 C33 H33A 109.5 . .
O13 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O13 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B 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
Cd1 O6 2.290(4) .
Cd1 O5 2.288(4) .
Cd1 O9 2.296(4) 2_764
Cd1 O1 2.437(5) 2_564
Cd1 O10 2.448(4) 2_764
Cd1 O2 2.490(5) 2_564
Cd1 C28 2.718(6) 2_764
Cd1 Ba1 3.8160(5) .
Cd1 Ba1 4.1181(5) 1_655
Ba1 O7 2.687(5) .
Ba1 O5 2.736(4) .
Ba1 O11 2.744(5) .
Ba1 O13 2.783(6) .
Ba1 O10 2.774(4) 2_664
Ba1 O6 2.799(4) 1_455
Ba1 O1 2.827(5) 2_564
Ba1 O12 2.838(5) .
Ba1 Cd1 4.1181(5) 1_455
C1 O2 1.238(9) .
C1 O1 1.251(8) .
C1 C2 1.513(8) .
C2 C3 1.390(9) .
C2 C7 1.399(10) .
C3 C4 1.378(9) .
C3 H3A 0.9300 .
C4 C5 1.413(10) .
C4 H4A 0.9300 .
C5 C6 1.371(10) .
C5 O3 1.358(8) .
C6 C7 1.368(10) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.351(11) .
C8 C9 1.385(10) .
C8 O3 1.421(8) .
C9 C10 1.377(10) .
C9 H9A 0.9300 .
C10 C11 1.374(10) .
C10 H10A 0.9300 .
C11 C12 1.368(10) .
C11 C14 1.502(9) .
C12 C13 1.415(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O4 1.252(8) .
C14 O5 1.268(8) .
C15 O7 1.248(8) .
C15 O6 1.267(8) .
C15 C16 1.496(8) .
C16 C21 1.360(9) .
C16 C17 1.420(9) .
C17 C18 1.371(10) .
C17 H17A 0.9300 .
C18 C19 1.364(10) .
C18 H18A 0.9300 .
C19 C20 1.372(9) .
C19 O8 1.386(7) .
C20 C21 1.396(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.354(10) .
C22 C23 1.371(10) .
C22 O8 1.397(7) .
C23 C24 1.395(9) .
C23 H23A 0.9300 .
C24 C25 1.401(9) .
C24 H24A 0.9300 .
C25 C26 1.394(9) .
C25 C28 1.495(8) .
C26 C27 1.408(9) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 O9 1.249(8) .
C28 O10 1.267(7) .
C28 Cd1 2.718(6) 2_765
C30 O11 1.247(10) .
C30 N1 1.327(10) .
C30 H30A 0.9300 .
C31 N1 1.433(13) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N1 1.471(13) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O1 Cd1 2.437(5) 2_565
O1 Ba1 2.827(5) 2_565
O2 Cd1 2.490(5) 2_565
O6 Ba1 2.799(4) 1_655
O9 Cd1 2.296(4) 2_765
O10 Cd1 2.448(4) 2_765
O10 Ba1 2.774(4) 2_665
O12 H13C 0.8999 .
O12 H13B 0.8200 .
O13 C33 1.384(12) .
O14 H16A 0.8999 .
O14 H16B 0.9000 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
