#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:50:21 +0100 (Wed 06 de Dec de 2023) $
#$Revision: 288091 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052176.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_7052176
loop_
_publ_author_name
'Baylies, Christian J.'
'Harding, Lindsay P.'
'Jeffery, John C.'
'Moon, Ryan'
'Rice, Craig R.'
'Riis-Johannessen, T.'
_publ_section_title
;
 Electrostatic control of the formation of heteroleptic transition
 metal helicates
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1525
_journal_paper_doi               10.1039/b702608k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C79 H80.5 Ba2 Cl8 N15.5 O45 S4 Zn2'
_chemical_formula_weight         2784.35
_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                108.4580(10)
_cell_angle_beta                 103.3020(10)
_cell_angle_gamma                110.4970(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9511(3)
_cell_length_b                   18.4571(3)
_cell_length_c                   20.1644(4)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      140.014
_cell_measurement_theta_min      5.679
_cell_volume                     5176.27(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker-AXS SMART 6000'
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      'frames, 0.3° width'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_collimation    'Osmic CMF12-38Cu6 (blue) mirror optics'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41199
_diffrn_reflns_theta_full        70.12
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_min         2.50
_diffrn_source                   rotating-anode
_diffrn_source_current           120
_diffrn_source_power             4.8
_diffrn_source_size              '3 x 0.3mm'
_diffrn_source_target            Cu
_diffrn_source_type              'MAC Science M18XCE'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    9.887
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.241044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2790
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1388
_refine_ls_number_reflns         17747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                13016
_reflns_number_total             17747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702608k.txt
_cod_data_source_block           craig28m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_diffrn_specimen_support' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        5176.26(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79 H80.50 Ba2 Cl8 N15.50 O45 S4 Zn2'
_cod_database_code               7052176
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44980(5) 0.66819(5) 0.23250(4) 0.01845(18) Uani 1 1 d . . .
Zn2 Zn 0.18298(5) 0.46909(5) 0.27181(4) 0.01731(18) Uani 1 1 d . . .
Ba1 Ba 0.16130(3) 0.85872(2) 0.32626(2) 0.02243(11) Uani 1 1 d . . .
Ba2 Ba 0.44872(2) 0.24035(2) 0.196909(19) 0.01590(10) Uani 1 1 d . . .
O1 O 0.0712(4) 0.8298(4) 0.1853(3) 0.0544(16) Uani 1 1 d . . .
N11 N 0.5624(3) 0.6460(3) 0.1992(3) 0.0194(11) Uani 1 1 d . . .
C12 C 0.6350(4) 0.6682(4) 0.2592(4) 0.0211(14) Uani 1 1 d . . .
C13 C 0.7115(4) 0.6600(4) 0.2517(4) 0.0263(15) Uani 1 1 d . . .
H1 H 0.7616 0.6759 0.2938 0.032 Uiso 1 1 calc R . .
C14 C 0.7104(5) 0.6271(5) 0.1787(4) 0.0312(17) Uani 1 1 d . . .
H2 H 0.7601 0.6202 0.1716 0.037 Uiso 1 1 calc R . .
C15 C 0.6364(5) 0.6050(4) 0.1179(4) 0.0288(16) Uani 1 1 d . . .
H3 H 0.6349 0.5836 0.0690 0.035 Uiso 1 1 calc R . .
C16 C 0.5646(5) 0.6153(4) 0.1308(4) 0.0247(15) Uani 1 1 d . . .
H4 H 0.5140 0.5998 0.0892 0.030 Uiso 1 1 calc R . .
N21 N 0.5459(3) 0.7002(3) 0.3293(3) 0.0149(10) Uani 1 1 d . . .
C22 C 0.5413(4) 0.7325(3) 0.3951(3) 0.0142(12) Uani 1 1 d . . .
S23 S 0.64055(10) 0.76720(10) 0.46863(8) 0.0212(3) Uani 1 1 d . . .
C24 C 0.6879(4) 0.7362(4) 0.4050(4) 0.0232(14) Uani 1 1 d . . .
H5 H 0.7468 0.7418 0.4183 0.028 Uiso 1 1 calc R . .
C25 C 0.6280(4) 0.7025(4) 0.3330(3) 0.0167(13) Uani 1 1 d . . .
N31 N 0.3916(3) 0.7027(3) 0.3283(2) 0.0116(10) Uani 1 1 d . . .
C32 C 0.3111(4) 0.7022(3) 0.3233(3) 0.0114(12) Uani 1 1 d . . .
C33 C 0.2926(4) 0.7350(3) 0.3880(3) 0.0140(12) Uani 1 1 d . . .
C34 C 0.3603(4) 0.7684(4) 0.4592(3) 0.0175(13) Uani 1 1 d . . .
H6 H 0.3503 0.7905 0.5030 0.021 Uiso 1 1 calc R . .
C35 C 0.4424(4) 0.7679(4) 0.4632(3) 0.0154(12) Uani 1 1 d . . .
H7 H 0.4885 0.7894 0.5099 0.018 Uiso 1 1 calc R . .
C36 C 0.4556(4) 0.7352(3) 0.3971(3) 0.0102(11) Uani 1 1 d . . .
N41 N 0.1986(3) 0.5729(3) 0.2130(2) 0.0100(10) Uani 1 1 d . . .
C42 C 0.2411(4) 0.6590(3) 0.2444(3) 0.0119(12) Uani 1 1 d . . .
C43 C 0.2281(4) 0.7050(4) 0.2033(3) 0.0135(12) Uani 1 1 d . . .
C44 C 0.1767(4) 0.6615(4) 0.1264(3) 0.0151(12) Uani 1 1 d . . .
H8 H 0.1700 0.6909 0.0974 0.018 Uiso 1 1 calc R . .
C45 C 0.1352(4) 0.5718(4) 0.0939(3) 0.0168(13) Uani 1 1 d . . .
H9 H 0.1014 0.5403 0.0421 0.020 Uiso 1 1 calc R . .
C46 C 0.1447(4) 0.5304(4) 0.1388(3) 0.0123(12) Uani 1 1 d . . .
N51 N 0.1122(3) 0.4050(3) 0.1603(3) 0.0127(10) Uani 1 1 d . . .
C52 C 0.1001(4) 0.4370(4) 0.1120(3) 0.0133(12) Uani 1 1 d . . .
S53 S 0.02786(10) 0.35911(9) 0.02202(8) 0.0184(3) Uani 1 1 d . . .
C54 C 0.0149(4) 0.2815(4) 0.0532(3) 0.0189(13) Uani 1 1 d . . .
H10 H -0.0207 0.2229 0.0226 0.023 Uiso 1 1 calc R . .
C55 C 0.0636(4) 0.3169(4) 0.1290(3) 0.0158(12) Uani 1 1 d . . .
N61 N 0.1295(3) 0.3360(3) 0.2544(3) 0.0172(11) Uani 1 1 d . . .
C62 C 0.0722(4) 0.2787(4) 0.1833(3) 0.0150(12) Uani 1 1 d . . .
C63 C 0.0243(4) 0.1923(4) 0.1641(4) 0.0197(13) Uani 1 1 d . . .
H11 H -0.0154 0.1537 0.1145 0.024 Uiso 1 1 calc R . .
C64 C 0.0362(4) 0.1642(4) 0.2195(4) 0.0240(15) Uani 1 1 d . . .
H12 H 0.0051 0.1063 0.2078 0.029 Uiso 1 1 calc R . .
C65 C 0.0946(5) 0.2230(4) 0.2924(4) 0.0270(15) Uani 1 1 d . . .
H13 H 0.1025 0.2056 0.3310 0.032 Uiso 1 1 calc R . .
C66 C 0.1415(4) 0.3083(4) 0.3078(3) 0.0223(14) Uani 1 1 d . . .
H14 H 0.1828 0.3476 0.3568 0.027 Uiso 1 1 calc R . .
N71 N 0.4844(3) 0.7928(3) 0.2286(3) 0.0192(11) Uani 1 1 d . . .
C72 C 0.4512(4) 0.7867(4) 0.1582(3) 0.0193(13) Uani 1 1 d . . .
C73 C 0.4738(4) 0.8557(4) 0.1422(4) 0.0209(14) Uani 1 1 d . . .
H15 H 0.4511 0.8483 0.0927 0.025 Uiso 1 1 calc R . .
C74 C 0.5315(5) 0.9378(4) 0.2010(4) 0.0294(16) Uani 1 1 d . . .
H16 H 0.5482 0.9861 0.1916 0.035 Uiso 1 1 calc R . .
C75 C 0.5627(5) 0.9449(4) 0.2727(4) 0.0322(17) Uani 1 1 d . . .
H17 H 0.5995 0.9988 0.3134 0.039 Uiso 1 1 calc R . .
C76 C 0.5396(5) 0.8719(4) 0.2850(4) 0.0338(17) Uani 1 1 d . . .
H18 H 0.5631 0.8778 0.3339 0.041 Uiso 1 1 calc R . .
N81 N 0.3746(3) 0.6360(3) 0.1265(3) 0.0128(10) Uani 1 1 d . . .
C82 C 0.3204(4) 0.5576(4) 0.0724(3) 0.0158(13) Uani 1 1 d . . .
S83 S 0.27762(11) 0.55637(10) -0.01375(8) 0.0212(3) Uani 1 1 d . . .
C84 C 0.3382(4) 0.6661(4) 0.0255(3) 0.0202(14) Uani 1 1 d . . .
H19 H 0.3384 0.6993 -0.0008 0.024 Uiso 1 1 calc R . .
C85 C 0.3857(4) 0.6971(4) 0.1004(3) 0.0163(13) Uani 1 1 d . . .
N91 N 0.3496(3) 0.5060(3) 0.1643(3) 0.0121(10) Uani 1 1 d . . .
C92 C 0.3397(4) 0.4429(4) 0.1857(3) 0.0150(13) Uani 1 1 d . . .
C93 C 0.2880(4) 0.3548(4) 0.1325(3) 0.0150(12) Uani 1 1 d . . .
C94 C 0.2448(4) 0.3352(4) 0.0582(3) 0.0194(14) Uani 1 1 d . . .
H20 H 0.2100 0.2781 0.0226 0.023 Uiso 1 1 calc R . .
C95 C 0.2530(4) 0.4006(4) 0.0362(3) 0.0170(13) Uani 1 1 d . . .
H21 H 0.2232 0.3882 -0.0138 0.020 Uiso 1 1 calc R . .
C96 C 0.3065(4) 0.4846(4) 0.0906(3) 0.0127(12) Uani 1 1 d . . .
N101 N 0.3370(3) 0.4949(3) 0.3097(3) 0.0118(10) Uani 1 1 d . . .
C102 C 0.3838(4) 0.4733(3) 0.2692(3) 0.0118(12) Uani 1 1 d . . .
C103 C 0.4731(4) 0.4855(3) 0.3035(3) 0.0148(12) Uani 1 1 d . . .
C104 C 0.5149(4) 0.5272(3) 0.3814(3) 0.0141(12) Uani 1 1 d . . .
H22 H 0.5751 0.5397 0.4054 0.017 Uiso 1 1 calc R . .
C105 C 0.4665(4) 0.5500(4) 0.4232(3) 0.0153(12) Uani 1 1 d . . .
H23 H 0.4935 0.5774 0.4758 0.018 Uiso 1 1 calc R . .
C106 C 0.3777(4) 0.5319(3) 0.3865(3) 0.0137(12) Uani 1 1 d . . .
N111 N 0.2351(3) 0.5279(3) 0.3841(3) 0.0156(11) Uani 1 1 d . . .
C112 C 0.3193(4) 0.5502(3) 0.4255(3) 0.0144(12) Uani 1 1 d . . .
S113 S 0.34338(10) 0.59522(10) 0.52046(8) 0.0192(3) Uani 1 1 d . . .
C114 C 0.2336(4) 0.5810(4) 0.5022(3) 0.0200(14) Uani 1 1 d . . .
H24 H 0.2105 0.5964 0.5390 0.024 Uiso 1 1 calc R . .
C115 C 0.1850(4) 0.5439(4) 0.4259(3) 0.0166(13) Uani 1 1 d . . .
N121 N 0.0690(3) 0.4877(3) 0.3057(3) 0.0207(12) Uani 1 1 d . . .
C122 C 0.0898(4) 0.5184(4) 0.3813(3) 0.0188(13) Uani 1 1 d . . .
C123 C 0.0281(4) 0.5253(4) 0.4142(4) 0.0238(14) Uani 1 1 d . . .
H25 H 0.0447 0.5458 0.4663 0.029 Uiso 1 1 calc R . .
C124 C -0.0603(5) 0.5003(4) 0.3662(4) 0.0343(18) Uani 1 1 d . . .
H26 H -0.1041 0.5038 0.3859 0.041 Uiso 1 1 calc R . .
C125 C -0.0816(5) 0.4703(5) 0.2888(4) 0.0349(18) Uani 1 1 d . . .
H27 H -0.1398 0.4539 0.2561 0.042 Uiso 1 1 calc R . .
C126 C -0.0152(4) 0.4649(4) 0.2604(4) 0.0282(16) Uani 1 1 d . . .
H28 H -0.0300 0.4448 0.2085 0.034 Uiso 1 1 calc R . .
O200 O 0.2087(3) 0.7322(2) 0.3762(2) 0.0145(9) Uani 1 1 d . . .
C201 C 0.1802(4) 0.7384(4) 0.4401(3) 0.0175(13) Uani 1 1 d . . .
H29E H 0.2160 0.7961 0.4808 0.021 Uiso 1 1 calc R . .
H30F H 0.1892 0.6986 0.4591 0.021 Uiso 1 1 calc R . .
C202 C 0.0809(4) 0.7169(4) 0.4127(4) 0.0209(14) Uani 1 1 d . . .
H31C H 0.0476 0.6667 0.3641 0.025 Uiso 1 1 calc R . .
H32D H 0.0553 0.7043 0.4484 0.025 Uiso 1 1 calc R . .
O203 O 0.0733(3) 0.7887(3) 0.4055(3) 0.0255(10) Uani 1 1 d . . .
C204 C -0.0170(5) 0.7820(5) 0.3895(5) 0.042(2) Uani 1 1 d . . .
H33G H -0.0467 0.7543 0.4168 0.050 Uiso 1 1 calc R . .
H34H H -0.0537 0.7484 0.3358 0.050 Uiso 1 1 calc R . .
C205 C -0.0058(6) 0.8718(6) 0.4148(6) 0.054(3) Uani 1 1 d . . .
H35K H -0.0649 0.8708 0.4065 0.064 Uiso 1 1 calc R . .
H36L H 0.0316 0.9051 0.4685 0.064 Uiso 1 1 calc R . .
O206 O 0.0365(3) 0.9104(3) 0.3730(3) 0.0395(13) Uani 1 1 d . . .
C207 C 0.0645(6) 1.0020(5) 0.4057(5) 0.046(2) Uani 1 1 d . . .
H37I H 0.1100 1.0298 0.4568 0.055 Uiso 1 1 calc R . .
H38J H 0.0125 1.0121 0.4081 0.055 Uiso 1 1 calc R . .
C208 C 0.1036(5) 1.0381(5) 0.3565(5) 0.0354(18) Uani 1 1 d . . .
H39A H 0.0581 1.0100 0.3054 0.043 Uiso 1 1 calc R . .
H40B H 0.1216 1.0992 0.3764 0.043 Uiso 1 1 calc R . .
O209 O 0.1802(3) 1.0238(3) 0.3561(3) 0.0271(10) Uani 1 1 d . . .
C210 C 0.2334(4) 1.0727(4) 0.3252(4) 0.0218(14) Uani 1 1 d . . .
H41E H 0.2556 1.1336 0.3552 0.026 Uiso 1 1 calc R . .
H42F H 0.1964 1.0573 0.2737 0.026 Uiso 1 1 calc R . .
C211 C 0.3119(5) 1.0529(4) 0.3264(4) 0.0244(15) Uani 1 1 d . . .
H43C H 0.3499 1.0852 0.3062 0.029 Uiso 1 1 calc R . .
H44D H 0.3489 1.0682 0.3778 0.029 Uiso 1 1 calc R . .
O212 O 0.2748(3) 0.9623(2) 0.2805(2) 0.0198(9) Uani 1 1 d . . .
C213 C 0.3392(4) 0.9376(4) 0.2585(4) 0.0239(15) Uani 1 1 d . . .
H45G H 0.3858 0.9454 0.3022 0.029 Uiso 1 1 calc R . .
H46H H 0.3685 0.9722 0.2355 0.029 Uiso 1 1 calc R . .
C214 C 0.2867(4) 0.8438(4) 0.2021(3) 0.0197(13) Uani 1 1 d . . .
H47A H 0.2302 0.8333 0.1663 0.024 Uiso 1 1 calc R . .
H48B H 0.3225 0.8284 0.1743 0.024 Uiso 1 1 calc R . .
O215 O 0.2675(3) 0.7924(2) 0.2441(2) 0.0178(9) Uani 1 1 d . . .
O300 O 0.2823(3) 0.2939(2) 0.1585(2) 0.0163(9) Uani 1 1 d . . .
C301 C 0.2092(4) 0.2081(3) 0.1042(3) 0.0164(13) Uani 1 1 d . . .
H49C H 0.2229 0.1880 0.0597 0.020 Uiso 1 1 calc R . .
H50D H 0.1523 0.2109 0.0884 0.020 Uiso 1 1 calc R . .
C302 C 0.1992(4) 0.1469(4) 0.1382(4) 0.0235(14) Uani 1 1 d . . .
H51E H 0.2058 0.1751 0.1901 0.028 Uiso 1 1 calc R . .
H52F H 0.1385 0.0988 0.1105 0.028 Uiso 1 1 calc R . .
O303 O 0.2657(3) 0.1155(3) 0.1370(2) 0.0227(10) Uani 1 1 d . . .
C304 C 0.2322(5) 0.0387(4) 0.0697(4) 0.0320(17) Uani 1 1 d . . .
H53A H 0.2151 0.0488 0.0254 0.038 Uiso 1 1 calc R . .
H54B H 0.1788 -0.0064 0.0674 0.038 Uiso 1 1 calc R . .
C305 C 0.3050(5) 0.0126(4) 0.0713(4) 0.0352(18) Uani 1 1 d . . .
H55K H 0.3206 0.0010 0.1149 0.042 Uiso 1 1 calc R . .
H56L H 0.2839 -0.0396 0.0261 0.042 Uiso 1 1 calc R . .
O306 O 0.3833(3) 0.0793(3) 0.0753(3) 0.0302(11) Uani 1 1 d . . .
C307 C 0.4502(5) 0.0530(5) 0.0637(5) 0.049(2) Uani 1 1 d . . .
H57G H 0.4252 0.0062 0.0136 0.059 Uiso 1 1 calc R . .
H58H H 0.4684 0.0328 0.1007 0.059 Uiso 1 1 calc R . .
C308 C 0.5303(5) 0.1269(5) 0.0716(4) 0.042(2) Uani 1 1 d . . .
H59I H 0.5753 0.1091 0.0608 0.050 Uiso 1 1 calc R . .
H60J H 0.5120 0.1490 0.0363 0.050 Uiso 1 1 calc R . .
O309 O 0.5676(3) 0.1911(3) 0.1472(3) 0.0321(12) Uani 1 1 d . . .
C310 C 0.6581(4) 0.2555(4) 0.1708(4) 0.0343(18) Uani 1 1 d . . .
H61C H 0.6888 0.2328 0.1413 0.041 Uiso 1 1 calc R . .
H62D H 0.6918 0.2730 0.2237 0.041 Uiso 1 1 calc R . .
C311 C 0.6556(5) 0.3313(5) 0.1603(4) 0.0355(18) Uani 1 1 d . . .
H63A H 0.7167 0.3740 0.1727 0.043 Uiso 1 1 calc R . .
H64B H 0.6187 0.3139 0.1082 0.043 Uiso 1 1 calc R . .
O312 O 0.6164(3) 0.3655(3) 0.2106(2) 0.0264(11) Uani 1 1 d . . .
C313 C 0.6386(4) 0.4530(4) 0.2278(4) 0.0266(15) Uani 1 1 d . . .
H65E H 0.6078 0.4575 0.1835 0.032 Uiso 1 1 calc R . .
H66F H 0.7039 0.4868 0.2438 0.032 Uiso 1 1 calc R . .
C314 C 0.6081(4) 0.4853(4) 0.2906(3) 0.0204(14) Uani 1 1 d . . .
H67G H 0.6204 0.4627 0.3270 0.024 Uiso 1 1 calc R . .
H68H H 0.6401 0.5476 0.3167 0.024 Uiso 1 1 calc R . .
O315 O 0.5109(3) 0.4559(3) 0.2558(2) 0.0175(9) Uani 1 1 d . . .
N400 N 0.1427(5) 0.6869(5) 0.5949(5) 0.068(3) Uani 1 1 d . . .
C401 C 0.1301(6) 0.7112(5) 0.6486(6) 0.053(2) Uani 1 1 d . . .
C402 C 0.1138(11) 0.7453(8) 0.7161(7) 0.108(5) Uani 1 1 d . . .
H69A H 0.1394 0.8067 0.7355 0.163 Uiso 1 1 calc R . .
H70B H 0.1419 0.7308 0.7536 0.163 Uiso 1 1 calc R . .
H71C H 0.0494 0.7212 0.7043 0.163 Uiso 1 1 calc R . .
N403 N 0.6825(11) 1.0559(11) 0.1359(9) 0.067(5) Uiso 0.50 1 d P . .
C404 C 0.7070(9) 1.0090(8) 0.1297(7) 0.023(3) Uiso 0.50 1 d P . .
C405 C 0.7302(12) 0.9487(11) 0.1243(10) 0.049(4) Uiso 0.50 1 d P . .
H40A H 0.7640 0.9578 0.1739 0.073 Uiso 0.50 1 calc PR . .
H40C H 0.7674 0.9491 0.0948 0.073 Uiso 0.50 1 calc PR . .
H40D H 0.6764 0.8942 0.0999 0.073 Uiso 0.50 1 calc PR . .
N406 N 0.9197(6) 0.0697(6) 0.3080(6) 0.073(3) Uani 1 1 d . . .
C407 C 0.8713(9) 0.0807(8) 0.3383(9) 0.089(4) Uani 1 1 d . . .
C408 C 0.8134(9) 0.0883(9) 0.3782(7) 0.099(4) Uani 1 1 d . . .
H72D H 0.7891 0.0381 0.3866 0.149 Uiso 1 1 calc R . .
H73E H 0.7642 0.0937 0.3490 0.149 Uiso 1 1 calc R . .
H74F H 0.8477 0.1383 0.4260 0.149 Uiso 1 1 calc R . .
N409 N 0.7828(9) 0.8768(8) 0.3183(7) 0.122(4) Uiso 1 1 d . . .
C410 C 0.8056(9) 0.8615(8) 0.2639(8) 0.090(4) Uiso 1 1 d . . .
C411 C 0.8438(7) 0.8446(6) 0.2076(5) 0.063(3) Uiso 1 1 d . . .
H75A H 0.8874 0.8980 0.2125 0.095 Uiso 1 1 calc R . .
H76B H 0.7960 0.8143 0.1582 0.095 Uiso 1 1 calc R . .
H77C H 0.8735 0.8103 0.2146 0.095 Uiso 1 1 calc R . .
Cl1 Cl -0.05036(10) 0.62246(10) 0.17197(9) 0.0265(4) Uani 1 1 d . . .
O1A O 0.0389(3) 0.6824(3) 0.2296(3) 0.0337(12) Uani 1 1 d . . .
O1B O -0.0867(3) 0.6673(3) 0.1369(3) 0.0357(12) Uani 1 1 d . . .
O1C O -0.1097(3) 0.5850(3) 0.2050(3) 0.0380(12) Uani 1 1 d . . .
O1D O -0.0435(3) 0.5572(4) 0.1165(3) 0.0532(17) Uani 1 1 d . . .
Cl2 Cl 0.34479(13) 0.98132(10) 0.49698(9) 0.0345(4) Uani 1 1 d . . .
O2A O 0.3431(3) 0.9312(3) 0.4240(3) 0.0339(12) Uani 1 1 d . . .
O2B O 0.2518(4) 0.9685(4) 0.4853(3) 0.0532(16) Uani 1 1 d . . .
O2C O 0.4044(4) 1.0698(3) 0.5223(3) 0.0450(14) Uani 1 1 d . . .
O2D O 0.3731(5) 0.9502(3) 0.5506(3) 0.0610(19) Uani 1 1 d . . .
Cl3 Cl 0.42398(11) 0.29421(12) 0.01530(9) 0.0352(4) Uani 1 1 d . . .
O3A O 0.4093(3) 0.2733(3) 0.0759(3) 0.0372(12) Uani 1 1 d . . .
O3B O 0.4705(5) 0.3838(4) 0.0430(4) 0.085(3) Uani 1 1 d . . .
O3C O 0.3370(3) 0.2623(4) -0.0427(3) 0.0447(14) Uani 1 1 d . . .
O3D O 0.4734(4) 0.2534(6) -0.0153(4) 0.084(3) Uani 1 1 d . . .
Cl4 Cl 0.56744(13) 0.17016(11) 0.30575(9) 0.0339(4) Uani 1 1 d . . .
O4A O 0.4784(3) 0.1192(3) 0.2441(3) 0.0296(11) Uani 1 1 d . . .
O4B O 0.5966(4) 0.2590(3) 0.3174(3) 0.0405(13) Uani 1 1 d . . .
O4C O 0.6310(3) 0.1424(3) 0.2855(3) 0.0463(15) Uani 1 1 d . . .
O4D O 0.5598(5) 0.1617(4) 0.3719(3) 0.066(2) Uani 1 1 d . . .
Cl5 Cl 0.40500(9) 0.29907(9) 0.36027(7) 0.0175(3) Uani 1 1 d . . .
O5A O 0.4787(3) 0.3510(3) 0.3447(2) 0.0204(9) Uani 1 1 d . . .
O5B O 0.3467(3) 0.2215(3) 0.2914(2) 0.0239(10) Uani 1 1 d . . .
O5C O 0.3578(3) 0.3457(3) 0.3840(3) 0.0392(13) Uani 1 1 d . . .
O5D O 0.4424(3) 0.2778(3) 0.4179(2) 0.0264(10) Uani 1 1 d . . .
Cl6 Cl 0.97450(11) 0.92036(10) 0.08326(9) 0.0282(4) Uani 1 1 d . . .
O6A O 0.9193(4) 0.9644(4) 0.0864(3) 0.0534(16) Uani 1 1 d . . .
O6B O 0.9226(4) 0.8347(3) 0.0757(3) 0.0433(14) Uani 1 1 d . . .
O6C O 1.0544(4) 0.9670(3) 0.1521(3) 0.0444(14) Uani 1 1 d . . .
O6D O 1.0003(4) 0.9146(3) 0.0193(3) 0.0419(13) Uani 1 1 d . . .
Cl7 Cl 0.79402(10) 0.23175(10) 0.03760(9) 0.0244(3) Uani 1 1 d . . .
O7A O 0.6954(3) 0.1895(3) 0.0141(3) 0.0351(12) Uani 1 1 d . . .
O7B O 0.8273(4) 0.3220(3) 0.0785(4) 0.0633(19) Uani 1 1 d . . .
O7C O 0.8143(3) 0.2140(4) -0.0284(3) 0.0445(15) Uani 1 1 d . . .
O7D O 0.8342(3) 0.1999(4) 0.0841(3) 0.0418(13) Uani 1 1 d . . .
Cl8 Cl 0.83334(11) 0.64703(11) 0.48066(9) 0.0281(4) Uani 1 1 d . . .
O8A O 0.7499(3) 0.6087(3) 0.4909(3) 0.0411(13) Uani 1 1 d . . .
O8B O 0.8687(4) 0.7390(3) 0.5139(3) 0.0464(14) Uani 1 1 d . . .
O8C O 0.8982(4) 0.6250(4) 0.5152(3) 0.0491(15) Uani 1 1 d . . .
O8D O 0.8148(3) 0.6170(3) 0.4006(3) 0.0386(13) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 '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
_geom_angle_publ_flag
N21 Zn1 N81 167.39(19) . . ?
N21 Zn1 N71 102.07(19) . . ?
N81 Zn1 N71 76.69(19) . . ?
N21 Zn1 N11 75.07(19) . . ?
N81 Zn1 N11 92.56(18) . . ?
N71 Zn1 N11 97.06(18) . . ?
N21 Zn1 N31 73.49(18) . . ?
N81 Zn1 N31 119.00(17) . . ?
N71 Zn1 N31 92.97(17) . . ?
N11 Zn1 N31 148.34(18) . . ?
N111 Zn2 N51 171.29(19) . . ?
N111 Zn2 N61 99.78(19) . . ?
N51 Zn2 N61 77.65(19) . . ?
N111 Zn2 N121 74.31(19) . . ?
N51 Zn2 N121 97.45(18) . . ?
N61 Zn2 N121 93.82(18) . . ?
N111 Zn2 N101 74.03(17) . . ?
N51 Zn2 N101 114.32(17) . . ?
N61 Zn2 N101 94.33(17) . . ?
N121 Zn2 N101 148.20(17) . . ?
N111 Zn2 N41 112.62(17) . . ?
N51 Zn2 N41 69.92(17) . . ?
N61 Zn2 N41 147.49(16) . . ?
N121 Zn2 N41 92.48(17) . . ?
N101 Zn2 N41 96.91(15) . . ?
O1 Ba1 O203 121.67(15) . . ?
O1 Ba1 O212 69.80(15) . . ?
O203 Ba1 O212 166.13(13) . . ?
O1 Ba1 O209 81.33(17) . . ?
O203 Ba1 O209 112.47(13) . . ?
O212 Ba1 O209 59.11(12) . . ?
O1 Ba1 O2A 137.15(16) . . ?
O203 Ba1 O2A 100.59(14) . . ?
O212 Ba1 O2A 69.59(14) . . ?
O209 Ba1 O2A 89.40(13) . . ?
O1 Ba1 O206 89.05(18) . . ?
O203 Ba1 O206 59.23(13) . . ?
O212 Ba1 O206 116.68(13) . . ?
O209 Ba1 O206 59.03(13) . . ?
O2A Ba1 O206 121.40(15) . . ?
O1 Ba1 O1A 66.65(16) . . ?
O203 Ba1 O1A 71.34(14) . . ?
O212 Ba1 O1A 122.34(13) . . ?
O209 Ba1 O1A 141.74(14) . . ?
O2A Ba1 O1A 128.26(14) . . ?
O206 Ba1 O1A 98.61(15) . . ?
O1 Ba1 O2B 150.6(2) . . ?
O203 Ba1 O2B 69.12(15) . . ?
O212 Ba1 O2B 97.06(14) . . ?
O209 Ba1 O2B 69.49(16) . . ?
O2A Ba1 O2B 48.90(15) . . ?
O206 Ba1 O2B 73.14(17) . . ?
O1A Ba1 O2B 137.85(16) . . ?
O1 Ba1 O215 79.24(16) . . ?
O203 Ba1 O215 126.03(12) . . ?
O212 Ba1 O215 60.95(11) . . ?
O209 Ba1 O215 120.05(12) . . ?
O2A Ba1 O215 69.58(12) . . ?
O206 Ba1 O215 168.16(14) . . ?
O1A Ba1 O215 75.21(12) . . ?
O2B Ba1 O215 118.27(14) . . ?
O1 Ba1 O200 127.12(16) . . ?
O203 Ba1 O200 60.12(11) . . ?
O212 Ba1 O200 121.01(11) . . ?
O209 Ba1 O200 151.09(12) . . ?
O2A Ba1 O200 66.57(12) . . ?
O206 Ba1 O200 119.19(12) . . ?
O1A Ba1 O200 65.61(12) . . ?
O2B Ba1 O200 82.28(15) . . ?
O215 Ba1 O200 67.90(10) . . ?
O1 Ba1 Cl2 151.36(12) . . ?
O203 Ba1 Cl2 84.96(10) . . ?
O212 Ba1 Cl2 82.47(9) . . ?
O209 Ba1 Cl2 78.29(10) . . ?
O2A Ba1 Cl2 24.28(10) . . ?
O206 Ba1 Cl2 97.39(12) . . ?
O1A Ba1 Cl2 138.70(10) . . ?
O2B Ba1 Cl2 24.62(12) . . ?
O215 Ba1 Cl2 93.79(8) . . ?
O200 Ba1 Cl2 73.32(8) . . ?
O3A Ba2 O309 87.12(15) . . ?
O3A Ba2 O303 87.96(14) . . ?
O309 Ba2 O303 117.35(12) . . ?
O3A Ba2 O306 77.52(15) . . ?
O309 Ba2 O306 59.61(13) . . ?
O303 Ba2 O306 58.38(12) . . ?
O3A Ba2 O5A 123.89(14) . . ?
O309 Ba2 O5A 128.66(13) . . ?
O303 Ba2 O5A 104.76(12) . . ?
O306 Ba2 O5A 154.35(13) . . ?
O3A Ba2 O4A 143.29(14) . . ?
O309 Ba2 O4A 66.82(14) . . ?
O303 Ba2 O4A 82.26(13) . . ?
O306 Ba2 O4A 67.21(14) . . ?
O5A Ba2 O4A 92.82(12) . . ?
O3A Ba2 O312 73.84(15) . . ?
O309 Ba2 O312 59.54(13) . . ?
O303 Ba2 O312 161.49(13) . . ?
O306 Ba2 O312 112.84(12) . . ?
O5A Ba2 O312 88.58(11) . . ?
O4A Ba2 O312 110.30(13) . . ?
O3A Ba2 O5B 127.72(14) . . ?
O309 Ba2 O5B 142.17(14) . . ?
O303 Ba2 O5B 58.44(12) . . ?
O306 Ba2 O5B 108.94(12) . . ?
O5A Ba2 O5B 48.02(11) . . ?
O4A Ba2 O5B 75.51(13) . . ?
O312 Ba2 O5B 136.56(11) . . ?
O3A Ba2 O4B 143.61(16) . . ?
O309 Ba2 O4B 66.83(15) . . ?
O303 Ba2 O4B 125.97(14) . . ?
O306 Ba2 O4B 107.37(13) . . ?
O5A Ba2 O4B 65.02(13) . . ?
O4A Ba2 O4B 48.07(13) . . ?
O312 Ba2 O4B 71.14(15) . . ?
O5B Ba2 O4B 85.76(14) . . ?
O3A Ba2 O300 60.28(12) . . ?
O309 Ba2 O300 146.81(13) . . ?
O303 Ba2 O300 59.78(11) . . ?
O306 Ba2 O300 103.75(12) . . ?
O5A Ba2 O300 79.49(11) . . ?
O4A Ba2 O300 137.04(11) . . ?
O312 Ba2 O300 111.66(11) . . ?
O5B Ba2 O300 68.03(11) . . ?
O4B Ba2 O300 144.45(12) . . ?
O3A Ba2 Cl5 131.52(11) . . ?
O309 Ba2 Cl5 139.11(11) . . ?
O303 Ba2 Cl5 81.95(9) . . ?
O306 Ba2 Cl5 131.59(10) . . ?
O5A Ba2 Cl5 24.11(8) . . ?
O4A Ba2 Cl5 82.06(9) . . ?
O312 Ba2 Cl5 112.53(9) . . ?
O5B Ba2 Cl5 24.03(8) . . ?
O4B Ba2 Cl5 72.72(11) . . ?
O300 Ba2 Cl5 73.93(7) . . ?
O3A Ba2 Cl4 150.66(11) . . ?
O309 Ba2 Cl4 63.54(11) . . ?
O303 Ba2 Cl4 104.58(10) . . ?
O306 Ba2 Cl4 86.58(10) . . ?
O5A Ba2 Cl4 79.06(9) . . ?
O4A Ba2 Cl4 23.90(10) . . ?
O312 Ba2 Cl4 90.34(10) . . ?
O5B Ba2 Cl4 80.65(10) . . ?
O4B Ba2 Cl4 24.21(10) . . ?
O300 Ba2 Cl4 148.68(7) . . ?
Cl5 Ba2 Cl4 77.16(4) . . ?
C16 N11 C12 118.1(5) . . ?
C16 N11 Zn1 129.3(5) . . ?
C12 N11 Zn1 112.6(4) . . ?
N11 C12 C13 122.0(6) . . ?
N11 C12 C25 115.0(5) . . ?
C13 C12 C25 123.0(6) . . ?
C12 C13 C14 117.7(6) . . ?
C15 C14 C13 119.9(6) . . ?
C16 C15 C14 118.2(6) . . ?
N11 C16 C15 124.0(6) . . ?
C22 N21 C25 114.3(5) . . ?
C22 N21 Zn1 123.0(4) . . ?
C25 N21 Zn1 122.0(4) . . ?
N21 C22 C36 118.3(5) . . ?
N21 C22 S23 112.2(4) . . ?
C36 C22 S23 129.4(4) . . ?
C22 S23 C24 89.9(3) . . ?
C25 C24 S23 110.8(5) . . ?
C24 C25 N21 112.8(5) . . ?
C24 C25 C12 132.3(6) . . ?
N21 C25 C12 114.9(5) . . ?
C36 N31 C32 118.4(5) . . ?
C36 N31 Zn1 111.0(3) . . ?
C32 N31 Zn1 130.2(4) . . ?
N31 C32 C33 122.1(5) . . ?
N31 C32 C42 114.9(4) . . ?
C33 C32 C42 122.9(5) . . ?
O200 C33 C34 124.3(5) . . ?
O200 C33 C32 117.1(5) . . ?
C34 C33 C32 118.6(5) . . ?
C35 C34 C33 118.4(5) . . ?
C34 C35 C36 119.5(5) . . ?
N31 C36 C35 122.9(5) . . ?
N31 C36 C22 113.3(5) . . ?
C35 C36 C22 123.8(5) . . ?
C42 N41 C46 118.3(5) . . ?
C42 N41 Zn2 131.1(4) . . ?
C46 N41 Zn2 110.1(3) . . ?
N41 C42 C43 122.0(5) . . ?
N41 C42 C32 115.8(5) . . ?
C43 C42 C32 121.9(5) . . ?
O215 C43 C44 124.5(5) . . ?
O215 C43 C42 115.9(5) . . ?
C44 C43 C42 119.6(5) . . ?
C43 C44 C45 117.7(5) . . ?
C46 C45 C44 119.7(5) . . ?
N41 C46 C45 122.4(5) . . ?
N41 C46 C52 112.9(5) . . ?
C45 C46 C52 124.6(5) . . ?
C52 N51 C55 113.8(5) . . ?
C52 N51 Zn2 127.6(4) . . ?
C55 N51 Zn2 118.5(4) . . ?
N51 C52 C46 119.1(5) . . ?
N51 C52 S53 112.4(4) . . ?
C46 C52 S53 128.4(4) . . ?
C54 S53 C52 90.2(3) . . ?
C55 C54 S53 110.9(4) . . ?
C54 C55 N51 112.6(5) . . ?
C54 C55 C62 132.2(5) . . ?
N51 C55 C62 115.2(5) . . ?
C66 N61 C62 118.8(5) . . ?
C66 N61 Zn2 126.5(4) . . ?
C62 N61 Zn2 114.4(4) . . ?
N61 C62 C63 121.9(6) . . ?
N61 C62 C55 114.0(5) . . ?
C63 C62 C55 124.0(5) . . ?
C64 C63 C62 119.0(6) . . ?
C65 C64 C63 119.0(6) . . ?
C64 C65 C66 119.2(6) . . ?
N61 C66 C65 122.0(6) . . ?
C76 N71 C72 117.1(6) . . ?
C76 N71 Zn1 128.5(5) . . ?
C72 N71 Zn1 114.1(4) . . ?
N71 C72 C73 123.3(6) . . ?
N71 C72 C85 113.2(5) . . ?
C73 C72 C85 123.5(6) . . ?
C72 C73 C74 119.3(6) . . ?
C75 C74 C73 117.8(6) . . ?
C74 C75 C76 120.1(6) . . ?
N71 C76 C75 122.3(7) . . ?
C82 N81 C85 112.5(5) . . ?
C82 N81 Zn1 126.9(4) . . ?
C85 N81 Zn1 120.1(4) . . ?
N81 C82 C96 118.9(5) . . ?
N81 C82 S83 112.7(5) . . ?
C96 C82 S83 128.4(4) . . ?
C82 S83 C84 90.3(3) . . ?
C85 C84 S83 109.9(5) . . ?
C84 C85 N81 114.5(5) . . ?
C84 C85 C72 130.4(6) . . ?
N81 C85 C72 115.0(5) . . ?
C92 N91 C96 118.4(5) . . ?
N91 C92 C93 121.6(5) . . ?
N91 C92 C102 114.3(5) . . ?
C93 C92 C102 124.1(5) . . ?
O300 C93 C94 123.2(5) . . ?
O300 C93 C92 118.2(5) . . ?
C94 C93 C92 118.5(6) . . ?
C93 C94 C95 120.0(5) . . ?
C96 C95 C94 118.3(5) . . ?
N91 C96 C95 123.2(5) . . ?
N91 C96 C82 114.7(5) . . ?
C95 C96 C82 122.1(5) . . ?
C102 N101 C106 118.5(5) . . ?
C102 N101 Zn2 130.9(4) . . ?
C106 N101 Zn2 110.3(3) . . ?
N101 C102 C103 122.1(5) . . ?
N101 C102 C92 115.8(5) . . ?
C103 C102 C92 121.9(5) . . ?
O315 C103 C104 125.4(5) . . ?
O315 C103 C102 116.1(5) . . ?
C104 C103 C102 118.5(5) . . ?
C105 C104 C103 119.2(5) . . ?
C104 C105 C106 119.5(5) . . ?
N101 C106 C105 122.0(5) . . ?
N101 C106 C112 114.1(5) . . ?
C105 C106 C112 123.9(5) . . ?
C112 N111 C115 113.4(5) . . ?
C112 N111 Zn2 123.3(4) . . ?
C115 N111 Zn2 123.1(4) . . ?
N111 C112 C106 118.1(5) . . ?
N111 C112 S113 112.9(4) . . ?
C106 C112 S113 129.0(5) . . ?
C112 S113 C114 90.1(3) . . ?
C115 C114 S113 110.5(4) . . ?
N111 C115 C114 113.1(5) . . ?
N111 C115 C122 114.9(5) . . ?
C114 C115 C122 132.0(5) . . ?
C126 N121 C122 118.3(5) . . ?
C126 N121 Zn2 128.1(4) . . ?
C122 N121 Zn2 113.3(4) . . ?
N121 C122 C123 123.7(6) . . ?
N121 C122 C115 113.7(5) . . ?
C123 C122 C115 122.6(6) . . ?
C122 C123 C124 117.6(6) . . ?
C125 C124 C123 119.0(6) . . ?
C124 C125 C126 119.6(7) . . ?
N121 C126 C125 121.8(6) . . ?
C33 O200 C201 115.1(4) . . ?
C33 O200 Ba1 121.3(3) . . ?
C201 O200 Ba1 102.8(3) . . ?
O200 C201 C202 107.9(5) . . ?
O203 C202 C201 108.4(5) . . ?
C202 O203 C204 114.6(5) . . ?
C202 O203 Ba1 118.3(3) . . ?
C204 O203 Ba1 113.2(4) . . ?
O203 C204 C205 106.7(6) . . ?
O206 C205 C204 109.3(6) . . ?
C205 O206 C207 110.7(6) . . ?
C205 O206 Ba1 117.5(4) . . ?
C207 O206 Ba1 116.6(4) . . ?
O206 C207 C208 108.1(6) . . ?
O209 C208 C207 108.2(6) . . ?
C208 O209 C210 111.7(5) . . ?
C208 O209 Ba1 118.2(4) . . ?
C210 O209 Ba1 119.1(3) . . ?
O209 C210 C211 107.8(5) . . ?
O212 C211 C210 107.4(5) . . ?
C213 O212 C211 113.7(4) . . ?
C213 O212 Ba1 116.9(3) . . ?
C211 O212 Ba1 114.8(3) . . ?
O212 C213 C214 106.9(5) . . ?
O215 C214 C213 108.1(5) . . ?
C43 O215 C214 116.6(4) . . ?
C43 O215 Ba1 115.7(3) . . ?
C214 O215 Ba1 103.3(3) . . ?
C93 O300 C301 113.1(4) . . ?
C93 O300 Ba2 122.6(3) . . ?
C301 O300 Ba2 97.9(3) . . ?
O300 C301 C302 110.8(5) . . ?
O303 C302 C301 112.0(5) . . ?
C304 O303 C302 111.4(5) . . ?
C304 O303 Ba2 120.1(4) . . ?
C302 O303 Ba2 116.4(3) . . ?
O303 C304 C305 108.1(5) . . ?
O306 C305 C304 109.7(6) . . ?
C307 O306 C305 112.7(5) . . ?
C307 O306 Ba2 115.8(4) . . ?
C305 O306 Ba2 114.6(4) . . ?
O306 C307 C308 109.1(6) . . ?
O309 C308 C307 107.5(6) . . ?
C308 O309 C310 114.7(5) . . ?
C308 O309 Ba2 116.1(4) . . ?
C310 O309 Ba2 117.9(3) . . ?
O309 C310 C311 109.7(6) . . ?
O312 C311 C310 106.2(6) . . ?
C313 O312 C311 112.7(5) . . ?
C313 O312 Ba2 125.2(3) . . ?
C311 O312 Ba2 113.9(4) . . ?
O312 C313 C314 107.3(5) . . ?
O315 C314 C313 106.9(5) . . ?
C103 O315 C314 114.9(4) . . ?
N400 C401 C402 177.4(11) . . ?
N403 C404 C405 174.3(18) . . ?
N406 C407 C408 174.2(13) . . ?
N409 C410 C411 171.7(15) . . ?
O1D Cl1 O1C 109.9(3) . . ?
O1D Cl1 O1A 109.2(3) . . ?
O1C Cl1 O1A 109.8(3) . . ?
O1D Cl1 O1B 109.6(4) . . ?
O1C Cl1 O1B 109.2(3) . . ?
O1A Cl1 O1B 109.2(3) . . ?
Cl1 O1A Ba1 145.3(3) . . ?
O2C Cl2 O2D 111.3(3) . . ?
O2C Cl2 O2A 109.5(3) . . ?
O2D Cl2 O2A 109.6(3) . . ?
O2C Cl2 O2B 110.1(4) . . ?
O2D Cl2 O2B 109.3(4) . . ?
O2A Cl2 O2B 106.9(3) . . ?
O2C Cl2 Ba1 123.5(2) . . ?
O2D Cl2 Ba1 125.2(2) . . ?
O2A Cl2 Ba1 52.1(2) . . ?
O2B Cl2 Ba1 54.7(2) . . ?
Cl2 O2A Ba1 103.6(3) . . ?
Cl2 O2B Ba1 100.6(3) . . ?
O3B Cl3 O3D 111.9(5) . . ?
O3B Cl3 O3C 109.0(4) . . ?
O3D Cl3 O3C 108.9(4) . . ?
O3B Cl3 O3A 109.2(4) . . ?
O3D Cl3 O3A 109.3(4) . . ?
O3C Cl3 O3A 108.5(3) . . ?
Cl3 O3A Ba2 157.2(3) . . ?
O4D Cl4 O4C 110.6(4) . . ?
O4D Cl4 O4A 109.2(4) . . ?
O4C Cl4 O4A 110.0(3) . . ?
O4D Cl4 O4B 110.7(3) . . ?
O4C Cl4 O4B 109.5(3) . . ?
O4A Cl4 O4B 106.8(3) . . ?
O4D Cl4 Ba2 127.6(3) . . ?
O4C Cl4 Ba2 121.7(3) . . ?
O4A Cl4 Ba2 52.39(19) . . ?
O4B Cl4 Ba2 54.5(2) . . ?
Cl4 O4A Ba2 103.7(2) . . ?
Cl4 O4B Ba2 101.3(2) . . ?
O5C Cl5 O5D 110.4(3) . . ?
O5C Cl5 O5B 111.9(3) . . ?
O5D Cl5 O5B 109.2(3) . . ?
O5C Cl5 O5A 109.5(3) . . ?
O5D Cl5 O5A 108.9(3) . . ?
O5B Cl5 O5A 106.8(2) . . ?
O5C Cl5 Ba2 131.6(2) . . ?
O5D Cl5 Ba2 117.99(19) . . ?
O5B Cl5 Ba2 54.33(17) . . ?
O5A Cl5 Ba2 52.86(16) . . ?
Cl5 O5A Ba2 103.0(2) . . ?
Cl5 O5B Ba2 101.6(2) . . ?
O6A Cl6 O6C 109.2(3) . . ?
O6A Cl6 O6D 109.4(4) . . ?
O6C Cl6 O6D 110.1(3) . . ?
O6A Cl6 O6B 109.2(3) . . ?
O6C Cl6 O6B 109.1(3) . . ?
O6D Cl6 O6B 109.8(3) . . ?
O7C Cl7 O7D 110.0(3) . . ?
O7C Cl7 O7B 109.9(4) . . ?
O7D Cl7 O7B 110.1(4) . . ?
O7C Cl7 O7A 108.0(3) . . ?
O7D Cl7 O7A 109.9(3) . . ?
O7B Cl7 O7A 108.9(3) . . ?
O8C Cl8 O8A 110.0(3) . . ?
O8C Cl8 O8B 109.7(3) . . ?
O8A Cl8 O8B 109.5(3) . . ?
O8C Cl8 O8D 110.1(3) . . ?
O8A Cl8 O8D 109.2(3) . . ?
O8B Cl8 O8D 108.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N21 1.986(5) . ?
Zn1 N81 1.989(5) . ?
Zn1 N71 2.197(5) . ?
Zn1 N11 2.286(5) . ?
Zn1 N31 2.377(4) . ?
Zn2 N111 1.985(5) . ?
Zn2 N51 1.994(5) . ?
Zn2 N61 2.173(5) . ?
Zn2 N121 2.289(5) . ?
Zn2 N101 2.368(5) . ?
Zn2 N41 2.525(5) . ?
Ba1 O1 2.677(5) . ?
Ba1 O203 2.740(4) . ?
Ba1 O212 2.750(4) . ?
Ba1 O209 2.796(4) . ?
Ba1 O2A 2.797(5) . ?
Ba1 O206 2.835(5) . ?
Ba1 O1A 2.844(5) . ?
Ba1 O2B 2.861(5) . ?
Ba1 O215 3.018(4) . ?
Ba1 O200 3.089(4) . ?
Ba1 Cl2 3.4433(18) . ?
Ba2 O3A 2.691(5) . ?
Ba2 O309 2.744(4) . ?
Ba2 O303 2.811(4) . ?
Ba2 O306 2.811(4) . ?
Ba2 O5A 2.834(4) . ?
Ba2 O4A 2.841(5) . ?
Ba2 O312 2.851(4) . ?
Ba2 O5B 2.873(4) . ?
Ba2 O4B 2.892(5) . ?
Ba2 O300 3.312(4) . ?
Ba2 Cl5 3.4641(13) . ?
Ba2 Cl4 3.4839(17) . ?
N11 C16 1.329(8) . ?
N11 C12 1.339(8) . ?
C12 C13 1.392(8) . ?
C12 C25 1.473(8) . ?
C13 C14 1.395(9) . ?
C14 C15 1.365(10) . ?
C15 C16 1.364(9) . ?
N21 C22 1.306(7) . ?
N21 C25 1.360(7) . ?
C22 C36 1.479(8) . ?
C22 S23 1.713(6) . ?
S23 C24 1.717(6) . ?
C24 C25 1.355(9) . ?
N31 C36 1.336(7) . ?
N31 C32 1.340(7) . ?
C32 C33 1.410(7) . ?
C32 C42 1.496(8) . ?
C33 O200 1.366(7) . ?
C33 C34 1.395(8) . ?
C34 C35 1.378(8) . ?
C35 C36 1.384(7) . ?
N41 C42 1.340(7) . ?
N41 C46 1.348(7) . ?
C42 C43 1.397(8) . ?
C43 O215 1.371(6) . ?
C43 C44 1.380(8) . ?
C44 C45 1.396(8) . ?
C45 C46 1.374(8) . ?
C46 C52 1.464(8) . ?
N51 C52 1.302(7) . ?
N51 C55 1.376(7) . ?
C52 S53 1.717(6) . ?
S53 C54 1.705(6) . ?
C54 C55 1.362(8) . ?
C55 C62 1.484(8) . ?
N61 C66 1.335(8) . ?
N61 C62 1.341(7) . ?
C62 C63 1.383(8) . ?
C63 C64 1.375(9) . ?
C64 C65 1.374(9) . ?
C65 C66 1.381(9) . ?
N71 C76 1.342(8) . ?
N71 C72 1.354(8) . ?
C72 C73 1.358(9) . ?
C72 C85 1.492(8) . ?
C73 C74 1.395(9) . ?
C74 C75 1.368(10) . ?
C75 C76 1.384(10) . ?
N81 C82 1.318(7) . ?
N81 C85 1.363(7) . ?
C82 C96 1.462(8) . ?
C82 S83 1.710(6) . ?
S83 C84 1.713(6) . ?
C84 C85 1.352(8) . ?
N91 C92 1.337(7) . ?
N91 C96 1.351(7) . ?
C92 C93 1.425(8) . ?
C92 C102 1.496(8) . ?
C93 O300 1.366(7) . ?
C93 C94 1.369(8) . ?
C94 C95 1.386(9) . ?
C95 C96 1.382(8) . ?
N101 C102 1.330(7) . ?
N101 C106 1.361(7) . ?
C102 C103 1.414(8) . ?
C103 O315 1.353(7) . ?
C103 C104 1.380(8) . ?
C104 C105 1.378(8) . ?
C105 C106 1.380(8) . ?
C106 C112 1.461(8) . ?
N111 C112 1.313(8) . ?
N111 C115 1.365(7) . ?
C112 S113 1.709(6) . ?
S113 C114 1.716(6) . ?
C114 C115 1.367(8) . ?
C115 C122 1.472(9) . ?
N121 C126 1.336(8) . ?
N121 C122 1.355(8) . ?
C122 C123 1.382(8) . ?
C123 C124 1.401(10) . ?
C124 C125 1.388(10) . ?
C125 C126 1.394(9) . ?
O200 C201 1.464(6) . ?
C201 C202 1.503(8) . ?
C202 O203 1.423(7) . ?
O203 C204 1.441(8) . ?
C204 C205 1.498(11) . ?
C205 O206 1.426(8) . ?
O206 C207 1.451(9) . ?
C207 C208 1.510(9) . ?
C208 O209 1.415(8) . ?
O209 C210 1.436(7) . ?
C210 C211 1.495(9) . ?
C211 O212 1.436(7) . ?
O212 C213 1.429(7) . ?
C213 C214 1.513(8) . ?
C214 O215 1.463(7) . ?
O300 C301 1.464(6) . ?
C301 C302 1.477(9) . ?
C302 O303 1.438(7) . ?
O303 C304 1.428(7) . ?
C304 C305 1.470(10) . ?
C305 O306 1.425(8) . ?
O306 C307 1.417(8) . ?
C307 C308 1.482(10) . ?
C308 O309 1.421(8) . ?
O309 C310 1.422(8) . ?
C310 C311 1.492(10) . ?
C311 O312 1.439(7) . ?
O312 C313 1.425(8) . ?
C313 C314 1.506(8) . ?
C314 O315 1.450(7) . ?
N400 C401 1.133(11) . ?
C401 C402 1.441(13) . ?
N403 C404 1.07(2) . ?
C404 C405 1.29(2) . ?
N406 C407 1.165(13) . ?
C407 C408 1.421(16) . ?
N409 C410 1.227(16) . ?
C410 C411 1.435(15) . ?
Cl1 O1D 1.421(5) . ?
Cl1 O1C 1.431(5) . ?
Cl1 O1A 1.438(5) . ?
Cl1 O1B 1.446(5) . ?
Cl2 O2C 1.425(5) . ?
Cl2 O2D 1.441(6) . ?
Cl2 O2A 1.457(5) . ?
Cl2 O2B 1.459(6) . ?
Cl3 O3B 1.403(6) . ?
Cl3 O3D 1.428(6) . ?
Cl3 O3C 1.432(5) . ?
Cl3 O3A 1.441(5) . ?
Cl4 O4D 1.421(6) . ?
Cl4 O4C 1.430(5) . ?
Cl4 O4A 1.453(5) . ?
Cl4 O4B 1.457(5) . ?
Cl5 O5C 1.416(5) . ?
Cl5 O5D 1.424(5) . ?
Cl5 O5B 1.440(4) . ?
Cl5 O5A 1.452(4) . ?
Cl6 O6A 1.437(6) . ?
Cl6 O6C 1.437(5) . ?
Cl6 O6D 1.440(5) . ?
Cl6 O6B 1.452(5) . ?
Cl7 O7C 1.417(5) . ?
Cl7 O7D 1.423(5) . ?
Cl7 O7B 1.425(5) . ?
Cl7 O7A 1.455(5) . ?
Cl8 O8C 1.415(6) . ?
Cl8 O8A 1.439(5) . ?
Cl8 O8B 1.439(5) . ?
Cl8 O8D 1.445(5) . ?
