#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/35/4303555.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_4303555
loop_
_publ_author_name
'Fabienne Gschwind'
'Olha Sereda'
'Katharina M. Fromm'
_publ_section_title
;
Multitopic Ligand Design: A Concept for Single-Source Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10535
_journal_page_last               10547
_journal_paper_doi               10.1021/ic9009064
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C57 H72 Ba2 Cu3 I5 N4 O24, 3(C H2 Cl2), 2(I)'
_chemical_formula_sum            'C60 H78 Ba2 Cl6 Cu3 I7 N4 O24'
_chemical_formula_weight         3060.44
_chemical_name_common
'asymteric nicotinic acid tetra ethylene glycol barium copper iodide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 104.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.733(5)
_cell_length_b                   10.792(2)
_cell_length_c                   43.094(9)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      47.6
_cell_measurement_theta_min      6.7
_cell_volume                     10256(4)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    'Diamond, Mercury'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scan'
_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  0.1504
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            17243
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.067
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.857
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1273P)²+312.4094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                4500
_reflns_number_total             6456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009064_si_001_6.cif
_cod_data_source_block           bacu-final
_cod_depositor_comments
;

2021-08-29
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            6
_cod_original_formula_moiety         'C31 H48 Ba Cl6 Cu1.50 I3.50 N2 O12'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4303555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Ba1 Ba 0.10144(4) 0.35850(10) 0.13977(2) 0.0195(3) Uani 1 1 d . . .
I2 I -0.18733(6) 1.04263(14) -0.03577(3) 0.0424(4) Uani 1 1 d . . .
I3 I -0.2500 0.71294(19) 0.0000 0.0394(5) Uani 1 2 d S . .
I4 I -0.37450(6) 0.88451(16) -0.08362(4) 0.0524(5) Uani 1 1 d . . .
I1 I 0.22234(8) -0.08524(17) 0.19341(4) 0.0627(5) Uani 1 1 d . . .
Cu1 Cu -0.2500 1.1504(4) 0.0000 0.0374(9) Uani 1 2 d S . .
Cu2 Cu -0.28033(12) 0.9040(3) -0.03721(8) 0.0555(9) Uani 1 1 d . . .
C70 C 0.4300(13) 0.238(3) 0.0127(7) 0.075(9) Uani 1 1 d . . .
H70A H 0.4109 0.2279 0.0309 0.090 Uiso 1 1 calc R . .
H70B H 0.4009 0.2095 -0.0069 0.090 Uiso 1 1 calc R . .
Cl1 Cl 0.4469(4) 0.3942(7) 0.00874(16) 0.085(3) Uani 1 1 d . . .
Cl2 Cl 0.4943(5) 0.1497(8) 0.01915(18) 0.099(3) Uani 1 1 d . . .
Cl3 Cl 0.3406(3) 0.2640(7) 0.18750(18) 0.077(2) Uani 1 1 d . . .
Cl4 Cl 0.4471(4) 0.1146(9) 0.2084(2) 0.097(3) Uani 1 1 d . . .
C200 C 0.3746(12) 0.120(3) 0.1822(9) 0.090(8) Uani 1 1 d . . .
H20A H 0.3495 0.0505 0.1869 0.108 Uiso 1 1 calc R . .
H20B H 0.3778 0.1113 0.1598 0.108 Uiso 1 1 calc R . .
Cl5 Cl 0.3917(5) 0.5718(9) 0.23105(19) 0.112(4) Uani 1 1 d . . .
Cl6 Cl 0.4157(5) 0.8305(12) 0.2397(3) 0.150(5) Uani 1 1 d . . .
N1 N -0.3106(6) 1.2738(15) -0.0292(4) 0.029(4) Uani 1 1 d . . .
C1 C -0.3693(7) 1.2439(19) -0.0380(4) 0.027(5) Uani 1 1 d . . .
H1 H -0.3823 1.1670 -0.0312 0.032 Uiso 1 1 calc R . .
C2 C -0.4130(8) 1.3241(18) -0.0573(4) 0.029(3) Uani 1 1 d . . .
C3 C -0.3945(8) 1.4312(18) -0.0671(4) 0.029(4) Uani 1 1 d . . .
H3 H -0.4229 1.4863 -0.0799 0.035 Uiso 1 1 calc R . .
C4 C -0.3316(8) 1.4626(18) -0.0581(4) 0.029(3) Uani 1 1 d . . .
H4 H -0.3168 1.5373 -0.0651 0.034 Uiso 1 1 calc R . .
C5 C -0.2936(8) 1.380(2) -0.0389(4) 0.043(6) Uani 1 1 d . . .
H5 H -0.2519 1.4012 -0.0322 0.051 Uiso 1 1 calc R . .
C6 C -0.4767(7) 1.2879(18) -0.0664(4) 0.026(4) Uani 1 1 d . . .
O1 O -0.5165(5) 1.3538(12) -0.0831(3) 0.032(2) Uani 1 1 d . . .
O2 O -0.4873(5) 1.1737(12) -0.0569(3) 0.032(2) Uani 1 1 d . . .
C7 C -0.5473(8) 1.1234(19) -0.0681(5) 0.035(5) Uani 1 1 d . . .
H7A H -0.5766 1.1922 -0.0743 0.042 Uiso 1 1 calc R . .
H7B H -0.5583 1.0768 -0.0505 0.042 Uiso 1 1 calc R . .
C8 C -0.5515(9) 1.039(2) -0.0962(5) 0.041(5) Uani 1 1 d . . .
H8A H -0.5185 0.9769 -0.0911 0.050 Uiso 1 1 calc R . .
H8B H -0.5907 0.9948 -0.1009 0.050 Uiso 1 1 calc R . .
O3 O -0.5465(5) 1.1089(12) -0.1229(3) 0.034(3) Uani 1 1 d . . .
C9 C -0.5489(13) 1.025(3) -0.1498(6) 0.067(4) Uani 1 1 d . . .
H9A H -0.5867 0.9756 -0.1538 0.081 Uiso 1 1 calc R . .
H9B H -0.5141 0.9671 -0.1445 0.081 Uiso 1 1 calc R . .
C10 C -0.5470(10) 1.096(2) -0.1790(5) 0.044(5) Uani 1 1 d . . .
H10A H -0.5077 1.1403 -0.1754 0.052 Uiso 1 1 calc R . .
H10B H -0.5496 1.0380 -0.1970 0.052 Uiso 1 1 calc R . .
O4 O -0.5946(6) 1.1829(13) -0.1872(3) 0.042(4) Uani 1 1 d . . .
C11 C -0.6061(17) 1.226(3) -0.2202(5) 0.084(11) Uani 1 1 d . . .
H11A H -0.6143 1.1551 -0.2351 0.101 Uiso 1 1 calc R . .
H11B H -0.5701 1.2710 -0.2236 0.101 Uiso 1 1 calc R . .
C12 C -0.6589(13) 1.310(3) -0.2266(6) 0.067(4) Uani 1 1 d . . .
H12A H -0.6694 1.3367 -0.2492 0.081 Uiso 1 1 calc R . .
H12B H -0.6945 1.2682 -0.2219 0.081 Uiso 1 1 calc R . .
O5 O -0.6416(8) 1.4144(15) -0.2060(3) 0.056(5) Uani 1 1 d . . .
C13 C -0.6815(13) 1.520(3) -0.2129(6) 0.067(4) Uani 1 1 d . . .
H13A H -0.6564 1.5950 -0.2121 0.081 Uiso 1 1 calc R . .
H13B H -0.7063 1.5112 -0.2352 0.081 Uiso 1 1 calc R . .
C14 C -0.7183(13) 1.537(3) -0.1942(6) 0.067(4) Uani 1 1 d . . .
H14A H -0.7553 1.4868 -0.2027 0.081 Uiso 1 1 calc R . .
H14B H -0.7306 1.6248 -0.1957 0.081 Uiso 1 1 calc R . .
O6 O -0.6965(7) 1.5071(18) -0.1616(3) 0.060(5) Uani 1 1 d D . .
H6Z H -0.698(11) 1.591(9) -0.167(6) 0.06(8) Uiso 1 1 d D . .
N2 N -0.2271(7) 0.3576(17) 0.1342(4) 0.042(5) Uani 1 1 d . . .
O11 O 0.1721(5) 0.3333(12) 0.0937(3) 0.027(3) Uani 1 1 d . . .
O7 O -0.0133(5) 0.3437(12) 0.1514(3) 0.037(3) Uani 1 1 d . . .
O10 O 0.1142(6) 0.5579(13) 0.0967(3) 0.037(3) Uani 1 1 d . . .
O9 O 0.0372(6) 0.6010(13) 0.1396(3) 0.041(4) Uani 1 1 d . . .
O8 O -0.0614(5) 0.5047(15) 0.1672(3) 0.044(4) Uani 1 1 d . . .
O12 O 0.1881(7) 0.1759(16) 0.1459(4) 0.050(4) Uani 1 1 d . . .
C19 C -0.1733(8) 0.4030(19) 0.1452(4) 0.032(3) Uani 1 1 d . . .
H19 H -0.1693 0.4798 0.1563 0.038 Uiso 1 1 calc R . .
C27 C 0.2254(10) 0.265(2) 0.1044(5) 0.045(3) Uani 1 1 d . . .
H27A H 0.2551 0.3153 0.1200 0.054 Uiso 1 1 calc R . .
H27B H 0.2431 0.2470 0.0860 0.054 Uiso 1 1 calc R . .
C17 C -0.1274(9) 0.2330(18) 0.1251(4) 0.031(5) Uani 1 1 d . . .
H17 H -0.0934 0.1897 0.1214 0.038 Uiso 1 1 calc R . .
C18 C -0.1202(9) 0.3429(19) 0.1414(4) 0.032(3) Uani 1 1 d . . .
C28 C 0.2146(10) 0.146(2) 0.1198(5) 0.045(3) Uani 1 1 d . . .
H28A H 0.1868 0.0925 0.1041 0.054 Uiso 1 1 calc R . .
H28B H 0.2533 0.1011 0.1277 0.054 Uiso 1 1 calc R . .
C20 C -0.0585(9) 0.3956(19) 0.1530(4) 0.032(3) Uani 1 1 d . . .
C21 C -0.0046(10) 0.559(2) 0.1848(5) 0.050(6) Uani 1 1 d . . .
H21A H 0.0272 0.4943 0.1897 0.060 Uiso 1 1 calc R . .
H21B H -0.0096 0.5937 0.2052 0.060 Uiso 1 1 calc R . .
C16 C -0.1853(9) 0.187(2) 0.1141(5) 0.036(5) Uani 1 1 d . . .
H16 H -0.1907 0.1093 0.1032 0.044 Uiso 1 1 calc R . .
C24 C 0.0662(10) 0.651(2) 0.0913(5) 0.053(7) Uani 1 1 d . . .
H24A H 0.0772 0.7214 0.0791 0.063 Uiso 1 1 calc R . .
H24B H 0.0279 0.6145 0.0786 0.063 Uiso 1 1 calc R . .
C25 C 0.1265(10) 0.512(2) 0.0677(4) 0.050(6) Uani 1 1 d . . .
H25A H 0.1330 0.5817 0.0541 0.060 Uiso 1 1 calc R . .
H25B H 0.0913 0.4632 0.0556 0.060 Uiso 1 1 calc R . .
C22 C 0.0147(10) 0.662(2) 0.1648(5) 0.045(3) Uani 1 1 d . . .
H22A H -0.0202 0.7156 0.1554 0.054 Uiso 1 1 calc R . .
H22B H 0.0470 0.7129 0.1784 0.054 Uiso 1 1 calc R . .
C15 C -0.2338(10) 0.247(2) 0.1184(6) 0.051(6) Uani 1 1 d . . .
H15 H -0.2731 0.2132 0.1104 0.061 Uiso 1 1 calc R . .
C26 C 0.1799(11) 0.433(3) 0.0750(5) 0.058(8) Uani 1 1 d . . .
H26A H 0.1884 0.4032 0.0549 0.069 Uiso 1 1 calc R . .
H26B H 0.2152 0.4828 0.0865 0.069 Uiso 1 1 calc R . .
C23 C 0.0581(9) 0.6936(18) 0.1213(5) 0.061(7) Uani 1 1 d . . .
H23A H 0.0971 0.7266 0.1340 0.073 Uiso 1 1 calc R . .
H23B H 0.0285 0.7627 0.1173 0.073 Uiso 1 1 calc R . .
C311 C 0.3619(9) 0.7165(18) 0.2393(5) 0.090(8) Uani 1 1 d R . .
H31A H 0.3239 0.7353 0.2231 0.108 Uiso 1 1 d R . .
H31B H 0.3528 0.7125 0.2606 0.108 Uiso 1 1 d R . .
H550 H 0.181(6) 0.129(14) 0.162(3) 0.00(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O6 Ba1 O1 131.6(4) 2_445 2_445 ?
O6 Ba1 O12 84.1(6) 2_445 . ?
O1 Ba1 O12 114.1(4) 2_445 . ?
O6 Ba1 O7 133.3(5) 2_445 . ?
O1 Ba1 O7 70.6(4) 2_445 . ?
O12 Ba1 O7 128.5(5) . . ?
O6 Ba1 O4 109.3(4) 2_445 2_445 ?
O1 Ba1 O4 119.1(4) 2_445 2_445 ?
O12 Ba1 O4 67.3(5) . 2_445 ?
O7 Ba1 O4 67.1(4) . 2_445 ?
O6 Ba1 O5 58.9(4) 2_445 2_445 ?
O1 Ba1 O5 152.9(5) 2_445 2_445 ?
O12 Ba1 O5 90.4(5) . 2_445 ?
O7 Ba1 O5 85.3(4) . 2_445 ?
O4 Ba1 O5 58.4(4) 2_445 2_445 ?
O6 Ba1 O11 76.0(4) 2_445 . ?
O1 Ba1 O11 76.7(4) 2_445 . ?
O12 Ba1 O11 59.2(4) . . ?
O7 Ba1 O11 146.3(4) . . ?
O4 Ba1 O11 125.4(4) 2_445 . ?
O5 Ba1 O11 128.4(4) 2_445 . ?
O6 Ba1 O10 65.3(4) 2_445 . ?
O1 Ba1 O10 66.4(4) 2_445 . ?
O12 Ba1 O10 114.3(5) . . ?
O7 Ba1 O10 113.7(4) . . ?
O4 Ba1 O10 173.7(4) 2_445 . ?
O5 Ba1 O10 115.3(4) 2_445 . ?
O11 Ba1 O10 57.7(4) . . ?
O6 Ba1 O3 151.9(5) 2_445 2_445 ?
O1 Ba1 O3 66.5(4) 2_445 2_445 ?
O12 Ba1 O3 68.0(4) . 2_445 ?
O7 Ba1 O3 68.7(4) . 2_445 ?
O4 Ba1 O3 58.4(4) 2_445 2_445 ?
O5 Ba1 O3 116.7(4) 2_445 2_445 ?
O11 Ba1 O3 91.0(4) . 2_445 ?
O10 Ba1 O3 127.9(3) . 2_445 ?
O6 Ba1 O9 80.1(5) 2_445 . ?
O1 Ba1 O9 77.0(4) 2_445 . ?
O12 Ba1 O9 164.2(4) . . ?
O7 Ba1 O9 64.7(4) . . ?
O4 Ba1 O9 118.5(4) 2_445 . ?
O5 Ba1 O9 81.7(5) 2_445 . ?
O11 Ba1 O9 115.9(4) . . ?
O10 Ba1 O9 58.3(4) . . ?
O3 Ba1 O9 127.8(3) 2_445 . ?
Cu2 I2 Cu1 73.20(11) . . ?
Cu2 I3 Cu2 75.06(16) . 2_455 ?
N1 Cu1 N1 101.3(9) 2_455 . ?
N1 Cu1 I2 107.5(5) 2_455 2_455 ?
N1 Cu1 I2 105.3(4) . 2_455 ?
N1 Cu1 I2 105.3(4) 2_455 . ?
N1 Cu1 I2 107.5(5) . . ?
I2 Cu1 I2 127.14(17) 2_455 . ?
I4 Cu2 I2 126.29(13) . . ?
I4 Cu2 I3 117.58(13) . . ?
I2 Cu2 I3 110.63(10) . . ?
Cl2 C70 Cl1 110.8(16) . . ?
Cl2 C70 H70A 109.5 . . ?
Cl1 C70 H70A 109.5 . . ?
Cl2 C70 H70B 109.5 . . ?
Cl1 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
Cl4 C200 Cl3 108.3(15) . . ?
Cl4 C200 H20A 110.0 . . ?
Cl3 C200 H20A 110.1 . . ?
Cl4 C200 H20B 110.0 . . ?
Cl3 C200 H20B 110.0 . . ?
H20A C200 H20B 108.4 . . ?
C5 N1 C1 118.1(16) . . ?
C5 N1 Cu1 123.0(12) . . ?
C1 N1 Cu1 118.8(13) . . ?
N1 C1 C2 121.8(18) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.8(17) . . ?
C3 C2 C6 121.2(17) . . ?
C1 C2 C6 120.0(17) . . ?
C2 C3 C4 119.5(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.8(18) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 124.9(17) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
O1 C6 O2 123.1(15) . . ?
O1 C6 C2 122.7(18) . . ?
O2 C6 C2 114.0(14) . . ?
C6 O1 Ba1 142.5(11) . 2_465 ?
C6 O2 C7 118.2(13) . . ?
O2 C7 C8 111.7(17) . . ?
O2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
O2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 C7 109.7(17) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 O3 C9 109.0(17) . . ?
C8 O3 Ba1 124.8(13) . 2_465 ?
C9 O3 Ba1 115.7(11) . 2_465 ?
O3 C9 C10 110(2) . . ?
O3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 C9 112(2) . . ?
O4 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O4 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 O4 C11 113.7(19) . . ?
C10 O4 Ba1 116.1(11) . 2_465 ?
C11 O4 Ba1 117.5(13) . 2_465 ?
O4 C11 C12 109(2) . . ?
O4 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O4 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O5 C12 C11 106(2) . . ?
O5 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O5 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 O5 C13 115.3(18) . . ?
C12 O5 Ba1 115.4(13) . 2_465 ?
C13 O5 Ba1 114.2(13) . 2_465 ?
C14 C13 O5 117(2) . . ?
C14 C13 H13A 108.0 . . ?
O5 C13 H13A 108.1 . . ?
C14 C13 H13B 108.3 . . ?
O5 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 O6 117(2) . . ?
C13 C14 H14A 107.8 . . ?
O6 C14 H14A 107.7 . . ?
C13 C14 H14B 108.0 . . ?
O6 C14 H14B 108.2 . . ?
H14A C14 H14B 107.2 . . ?
C13 C14 H6Z 118(10) . . ?
O6 C14 H6Z 40(3) . . ?
H14A C14 H6Z 132.3 . . ?
H14B C14 H6Z 70.2 . . ?
C14 O6 Ba1 123.0(14) . 2_465 ?
C14 O6 H6Z 63(10) . . ?
Ba1 O6 H6Z 130(10) 2_465 . ?
C19 N2 C15 119.6(18) . . ?
C26 O11 C27 112.3(18) . . ?
C26 O11 Ba1 120.2(13) . . ?
C27 O11 Ba1 114.3(12) . . ?
C20 O7 Ba1 147.9(14) . . ?
C25 O10 C24 113.3(14) . . ?
C25 O10 Ba1 111.7(12) . . ?
C24 O10 Ba1 115.2(13) . . ?
C23 O9 C22 108.8(16) . . ?
C23 O9 Ba1 112.8(11) . . ?
C22 O9 Ba1 130.2(12) . . ?
C20 O8 C21 117.3(16) . . ?
C28 O12 Ba1 120.8(12) . . ?
C28 O12 H550 131(10) . . ?
Ba1 O12 H550 103(10) . . ?
N2 C19 C18 122.7(19) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
O11 C27 C28 112.1(19) . . ?
O11 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O11 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C18 C17 C16 118.5(19) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 117.2(18) . . ?
C17 C18 C20 119.4(18) . . ?
C19 C18 C20 123.3(18) . . ?
O12 C28 C27 107.5(17) . . ?
O12 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O12 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O7 C20 O8 125.6(18) . . ?
O7 C20 C18 124.1(18) . . ?
O8 C20 C18 110.1(16) . . ?
O8 C21 C22 109.8(18) . . ?
O8 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O8 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C15 C16 C17 122(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C23 C24 O10 109.4(15) . . ?
C23 C24 H24A 109.8 . . ?
O10 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
O10 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O10 C25 C26 110.0(14) . . ?
O10 C25 H25A 109.6 . . ?
C26 C25 H25A 109.7 . . ?
O10 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O9 C22 C21 107.1(17) . . ?
O9 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O9 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C16 C15 N2 120(2) . . ?
C16 C15 H15 119.9 . . ?
N2 C15 H15 119.9 . . ?
O11 C26 C25 111.2(19) . . ?
O11 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
O11 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O9 C23 C24 114.2(18) . . ?
O9 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
O9 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
Cl6 C311 Cl5 108.9(13) . . ?
Cl6 C311 H31A 110.9 . . ?
Cl5 C311 H31A 110.5 . . ?
Cl6 C311 H31B 109.2 . . ?
Cl5 C311 H31B 108.8 . . ?
H31A C311 H31B 108.5 . . ?
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
Ba1 O6 2.673(14) 2_445 ?
Ba1 O1 2.720(10) 2_445 ?
Ba1 O12 2.753(15) . ?
Ba1 O7 2.777(13) . ?
Ba1 O4 2.818(14) 2_445 ?
Ba1 O5 2.841(13) 2_445 ?
Ba1 O11 2.855(12) . ?
Ba1 O10 2.901(12) . ?
Ba1 O3 2.984(13) 2_445 ?
Ba1 O9 2.995(14) . ?
I2 Cu2 2.578(3) . ?
I2 Cu1 2.613(2) . ?
I3 Cu2 2.600(3) . ?
I3 Cu2 2.600(3) 2_455 ?
I4 Cu2 2.559(3) . ?
Cu1 N1 2.101(15) 2_455 ?
Cu1 N1 2.101(15) . ?
Cu1 I2 2.613(2) 2_455 ?
C70 Cl2 1.71(3) . ?
C70 Cl1 1.75(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
Cl3 C200 1.78(3) . ?
Cl4 C200 1.76(3) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
Cl5 C311 1.77(2) . ?
Cl6 C311 1.73(2) . ?
N1 C5 1.31(3) . ?
N1 C1 1.34(2) . ?
C1 C2 1.42(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.33(3) . ?
C2 C6 1.46(2) . ?
C3 C4 1.43(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.237(19) . ?
C6 O2 1.34(2) . ?
O1 Ba1 2.720(10) 2_465 ?
O2 C7 1.44(2) . ?
C7 C8 1.50(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.40(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O3 C9 1.46(3) . ?
O3 Ba1 2.984(13) 2_465 ?
C9 C10 1.48(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.41(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O4 C11 1.46(3) . ?
O4 Ba1 2.818(14) 2_465 ?
C11 C12 1.47(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O5 1.43(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O5 C13 1.44(3) . ?
O5 Ba1 2.841(13) 2_465 ?
C13 C14 1.31(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O6 1.41(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H6Z 1.3(2) . ?
O6 Ba1 2.673(14) 2_465 ?
O6 H6Z 0.94(7) . ?
N2 C19 1.30(2) . ?
N2 C15 1.36(3) . ?
O11 C26 1.38(3) . ?
O11 C27 1.40(2) . ?
O7 C20 1.19(2) . ?
O10 C25 1.44(3) . ?
O10 C24 1.46(2) . ?
O9 C23 1.42(2) . ?
O9 C22 1.46(2) . ?
O8 C20 1.33(2) . ?
O8 C21 1.45(2) . ?
O12 C28 1.44(3) . ?
O12 H550 0.90(15) . ?
C19 C18 1.41(3) . ?
C19 H19 0.9500 . ?
C27 C28 1.49(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 C18 1.37(3) . ?
C17 C16 1.38(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.48(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 C22 1.53(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C16 C15 1.33(3) . ?
C16 H16 0.9500 . ?
C24 C23 1.43(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.45(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
