#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:15:15 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305401 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720264.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_7720264
loop_
_publ_author_name
'Peng, Can'
'Zhang, Sheng-Mao'
'Liu, Jin-Mei'
'Wang, Nian-Hao'
'Tian, Lin-Xu'
'Ping, Xue-Hao'
'Zhao, Jia-Jing'
'Wu, Zhao-Feng'
'Huang, Xiao-Ying'
_publ_section_title
;
 A series of CuX (X = Br and I) units bearing Ba-MOFs:
 structures, fluorescence and sensing properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4792
_journal_page_last               4801
_journal_paper_doi               10.1039/d5dt02972d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C24 H14 Ba2 Br2 Cu2 F4 N4 O9'
_chemical_formula_sum            'C24 H14 Ba2 Br2 Cu2 F4 N4 O9'
_chemical_formula_weight         1139.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-18 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0307(3)
_cell_length_b                   12.5506(6)
_cell_length_c                   32.7980(14)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30.4108
_cell_measurement_theta_min      1.8627
_cell_volume                     2894.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      280(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+28.4997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2830
_reflns_number_total             3769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02972d2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7720264--7720266.cif.'
_cod_database_code               7720264
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.542
_shelx_estimated_absorpt_t_min   0.228
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1
 0.82 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(F2) = Uanis(F2B)
Uanis(Cu1) = Uanis(Cu1B)
3. Others
 Sof(F2)=Sof(H10A)=1-FVAR(1)
 Sof(H8A)=Sof(F2B)=FVAR(1)
 Sof(Cu1B)=0.5*(1-FVAR(3))
 Sof(Cu1)=0.5*FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C4(H4A), C5(H5A), C7(H7A), C8(H8A), C10(H10A), C11(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.22219(5) 0.41337(3) 0.51834(2) 0.02105(10) Uani 1 1 d . . . . .
Br1 Br 0.57048(15) 0.84964(9) 0.250000 0.0378(2) Uani 1 2 d S T P . .
Br2 Br 0.84533(13) 0.57787(9) 0.250000 0.0327(2) Uani 1 2 d S T P . .
Cu1 Cu 0.4898(2) 0.65006(16) 0.250000 0.0395(5) Uani 0.856(3) 2 d S T P A 1
Cu1B Cu 0.4773(14) 0.5745(10) 0.250000 0.0395(5) Uani 0.144(3) 2 d S T P A 2
Cu2 Cu 0.7991(2) 0.37298(13) 0.250000 0.0444(3) Uani 1 2 d S T P A .
F1 F 0.6757(5) 0.5923(4) 0.40020(11) 0.0441(11) Uani 1 1 d . . . . .
O1W O 0.5231(12) 0.250000 0.500000 0.0480(19) Uani 1 2 d DS T P . .
H1 H 0.565(13) 0.222(8) 0.5208(18) 0.072 Uiso 1 1 d D U . . .
O1 O 0.4266(6) 0.5189(4) 0.45745(13) 0.0358(12) Uani 1 1 d . . . . .
O2 O 0.1207(6) 0.5465(4) 0.44440(13) 0.0336(11) Uani 1 1 d . . . . .
O3 O 0.8564(8) 0.3722(4) 0.03683(14) 0.0383(12) Uani 1 1 d . . . . .
O4 O 1.1249(7) 0.2837(4) 0.04891(13) 0.0321(11) Uani 1 1 d . . . . .
N1 N 0.4193(8) 0.6085(5) 0.30678(15) 0.0293(12) Uani 1 1 d . . . . .
N2 N 0.8579(8) 0.3399(5) 0.19059(15) 0.0299(12) Uani 1 1 d . . . . .
C1 C 0.5578(9) 0.6094(6) 0.33491(18) 0.0299(15) Uani 1 1 d . . . . .
H1A H 0.682073 0.623436 0.326840 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5206(9) 0.5901(6) 0.37518(17) 0.0263(13) Uani 1 1 d . . . . .
C3 C 0.3406(9) 0.5702(5) 0.39007(17) 0.0219(12) Uani 1 1 d . . . . .
C4 C 0.1982(9) 0.5721(5) 0.36068(18) 0.0256(13) Uani 1 1 d . . . . .
H4A H 0.072406 0.561566 0.368457 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2409(9) 0.5896(5) 0.31999(19) 0.0300(14) Uani 1 1 d . . . . .
H5A H 0.142544 0.588185 0.301028 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2936(9) 0.5445(5) 0.43421(18) 0.0233(12) Uani 1 1 d . . . . .
C7 C 1.0339(10) 0.3246(6) 0.1763(2) 0.0336(16) Uani 1 1 d . . . . .
H7A H 1.133950 0.318100 0.194654 0.040 Uiso 1 1 calc R U . . .
C8 C 1.0721(10) 0.3182(6) 0.13464(19) 0.0287(14) Uani 1 1 d . . . . .
H8A H 1.196667 0.307077 0.126115 0.034 Uiso 0.568(7) 1 calc R U P B 1
F2 F 1.2564(13) 0.3106(10) 0.1255(3) 0.0447(15) Uani 0.432(7) 1 d . . P B 2
C9 C 0.9317(9) 0.3278(5) 0.10588(17) 0.0222(12) Uani 1 1 d . . . . .
C10 C 0.7498(9) 0.3417(6) 0.12128(19) 0.0287(14) Uani 1 1 d . . . . .
H10A H 0.647901 0.346604 0.103295 0.034 Uiso 0.432(7) 1 calc R U P B 2
F2B F 0.5941(10) 0.3445(7) 0.0973(2) 0.0447(15) Uani 0.568(7) 1 d . . P B 1
C11 C 0.7160(10) 0.3485(5) 0.16284(19) 0.0298(14) Uani 1 1 d . . . . .
H11A H 0.592176 0.359172 0.171943 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9726(10) 0.3266(5) 0.06012(18) 0.0270(14) 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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
F1 Ba1 O1W 89.61(10) 5_666 . ?
F1 Ba1 O1 124.66(12) 5_666 . ?
F1 Ba1 O2 147.97(14) 5_666 . ?
F1 Ba1 O3 82.37(14) 5_666 2_665 ?
F1 Ba1 O3 138.89(12) 5_666 6_456 ?
F1 Ba1 O4 143.30(14) 5_666 6_456 ?
F1 Ba1 C6 142.38(15) 5_666 . ?
F1 Ba1 C12 151.95(14) 5_666 6_456 ?
O1W Ba1 O2 112.44(9) . . ?
O1W Ba1 O3 110.11(13) . 6_456 ?
O1W Ba1 C6 93.84(12) . . ?
O1W Ba1 C12 89.61(14) . 6_456 ?
O1 Ba1 F1 59.50(12) 5_666 5_666 ?
O1 Ba1 O1W 68.54(16) 5_666 . ?
O1 Ba1 O1W 79.53(12) . . ?
O1 Ba1 O1 66.11(15) 5_666 . ?
O1 Ba1 O2 127.36(14) 5_666 5_566 ?
O1 Ba1 O2 105.90(13) 5_666 . ?
O1 Ba1 O2 44.59(12) . . ?
O1 Ba1 O3 78.57(15) . 2_665 ?
O1 Ba1 O3 79.45(16) 5_666 2_665 ?
O1 Ba1 O3 94.94(13) . 6_456 ?
O1 Ba1 O3 161.04(13) 5_666 6_456 ?
O1 Ba1 O4 113.48(15) 5_666 7_466 ?
O1 Ba1 O4 80.77(14) . 6_456 ?
O1 Ba1 O4 128.73(14) 5_666 6_456 ?
O1 Ba1 C6 22.22(14) . . ?
O1 Ba1 C6 87.11(15) 5_666 . ?
O1 Ba1 C12 144.17(15) 5_666 6_456 ?
O1 Ba1 C12 82.67(14) . 6_456 ?
O2 Ba1 F1 78.63(12) 5_566 5_666 ?
O2 Ba1 O1W 146.16(14) 5_566 . ?
O2 Ba1 O1 133.01(15) 5_566 . ?
O2 Ba1 O2 92.77(12) 5_566 . ?
O2 Ba1 O3 56.29(13) . 6_456 ?
O2 Ba1 O3 64.81(13) 5_566 6_456 ?
O2 Ba1 O3 63.70(15) 5_566 2_665 ?
O2 Ba1 O4 77.57(15) 5_566 7_466 ?
O2 Ba1 O4 103.90(14) 5_566 6_456 ?
O2 Ba1 C6 114.83(15) 5_566 . ?
O2 Ba1 C6 22.80(14) . . ?
O2 Ba1 C12 55.43(14) . 6_456 ?
O2 Ba1 C12 86.61(15) 5_566 6_456 ?
O3 Ba1 O1W 146.46(16) 2_665 . ?
O3 Ba1 O2 66.35(13) 2_665 . ?
O3 Ba1 O3 96.83(13) 2_665 6_456 ?
O3 Ba1 O4 132.22(13) 2_665 6_456 ?
O3 Ba1 C6 74.28(15) 2_665 . ?
O3 Ba1 C6 74.03(14) 6_456 . ?
O3 Ba1 C12 22.25(14) 6_456 6_456 ?
O3 Ba1 C12 112.29(15) 2_665 6_456 ?
O4 Ba1 F1 71.94(14) 7_466 5_666 ?
O4 Ba1 O1W 67.75(13) 6_456 . ?
O4 Ba1 O1W 68.62(13) 7_466 . ?
O4 Ba1 O1 144.42(14) 7_466 . ?
O4 Ba1 O2 136.72(13) 7_466 . ?
O4 Ba1 O2 68.66(13) 6_456 . ?
O4 Ba1 O3 137.00(14) 7_466 2_665 ?
O4 Ba1 O3 82.00(14) 7_466 6_456 ?
O4 Ba1 O3 42.95(13) 6_456 6_456 ?
O4 Ba1 O4 72.95(15) 7_466 6_456 ?
O4 Ba1 C6 143.29(14) 7_466 . ?
O4 Ba1 C6 70.53(14) 6_456 . ?
O4 Ba1 C12 81.71(14) 7_466 6_456 ?
O4 Ba1 C12 21.92(14) 6_456 6_456 ?
C6 Ba1 C12 65.62(16) . 6_456 ?
Cu1 Br1 Cu1B 160.5(2) . 3_655 ?
Cu1 Br1 Cu2 83.67(6) . 3_655 ?
Cu2 Br1 Cu1B 76.8(2) 3_655 3_655 ?
Cu1B Br2 Cu2 81.9(3) . . ?
Cu2 Br2 Cu1 102.73(6) . . ?
Br1 Cu1 Br2 97.17(7) . . ?
N1 Cu1 Br1 108.05(17) 6_556 . ?
N1 Cu1 Br1 108.05(17) . . ?
N1 Cu1 Br2 98.30(17) 6_556 . ?
N1 Cu1 Br2 98.30(17) . . ?
N1 Cu1 N1 137.7(3) 6_556 . ?
Br2 Cu1B Br1 97.7(4) . 3_645 ?
N1 Cu1B Br1 101.1(4) . 3_645 ?
N1 Cu1B Br1 101.1(4) 6_556 3_645 ?
N1 Cu1B Br2 101.8(3) . . ?
N1 Cu1B Br2 101.8(3) 6_556 . ?
N1 Cu1B N1 144.9(7) 6_556 . ?
Br2 Cu2 Br1 103.63(6) . 3_645 ?
N2 Cu2 Br1 100.31(17) . 3_645 ?
N2 Cu2 Br1 100.31(17) 6_556 3_645 ?
N2 Cu2 Br2 100.18(17) . . ?
N2 Cu2 Br2 100.18(17) 6_556 . ?
N2 Cu2 N2 146.5(3) . 6_556 ?
C2 F1 Ba1 141.9(3) . 5_666 ?
Ba1 O1W Ba1 90.6(2) 4_556 . ?
Ba1 O1W H1 112(7) 4_556 4_556 ?
Ba1 O1W H1 112(7) . . ?
Ba1 O1W H1 97(7) . 4_556 ?
Ba1 O1W H1 97(7) 4_556 . ?
H1 O1W H1 138(10) . 4_556 ?
Ba1 O1 Ba1 113.89(14) 5_666 . ?
C6 O1 Ba1 140.8(4) . 5_666 ?
C6 O1 Ba1 100.0(4) . . ?
Ba1 O2 Ba1 87.23(12) 5_566 . ?
C6 O2 Ba1 165.2(4) . 5_566 ?
C6 O2 Ba1 88.5(4) . . ?
Ba1 O3 Ba1 83.17(13) 2_664 6_656 ?
C12 O3 Ba1 83.9(4) . 6_656 ?
C12 O3 Ba1 134.0(4) . 2_664 ?
Ba1 O4 Ba1 99.96(13) 7_665 6_656 ?
C12 O4 Ba1 100.8(4) . 6_656 ?
C12 O4 Ba1 134.8(4) . 7_665 ?
C1 N1 Cu1 117.3(4) . . ?
C1 N1 Cu1B 120.4(5) . . ?
C1 N1 C5 117.1(5) . . ?
C5 N1 Cu1 125.2(4) . . ?
C5 N1 Cu1B 117.5(5) . . ?
C7 N2 Cu2 123.6(4) . . ?
C7 N2 C11 117.2(5) . . ?
C11 N2 Cu2 118.5(5) . . ?
N1 C1 H1A 119.2 . . ?
N1 C1 C2 121.6(6) . . ?
C2 C1 H1A 119.2 . . ?
F1 C2 C1 115.1(5) . . ?
F1 C2 C3 121.6(5) . . ?
C1 C2 C3 123.3(6) . . ?
C2 C3 C4 114.3(5) . . ?
C2 C3 C6 125.1(5) . . ?
C4 C3 C6 120.5(5) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4A 119.5 . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
O1 C6 Ba1 57.8(3) . . ?
O1 C6 O2 124.5(6) . . ?
O1 C6 C3 118.2(5) . . ?
O2 C6 Ba1 68.7(3) . . ?
O2 C6 C3 117.3(5) . . ?
C3 C6 Ba1 161.7(4) . . ?
N2 C7 H7A 119.0 . . ?
N2 C7 C8 122.0(6) . . ?
C8 C7 H7A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
F2 C8 C7 114.2(7) . . ?
F2 C8 C9 123.5(7) . . ?
C9 C8 C7 122.0(6) . . ?
C9 C8 H8A 119.0 . . ?
C8 C9 C10 115.1(5) . . ?
C8 C9 C12 122.7(6) . . ?
C10 C9 C12 122.2(6) . . ?
C9 C10 H10A 119.2 . . ?
F2B C10 C9 122.6(6) . . ?
F2B C10 C11 115.7(6) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10A 119.2 . . ?
N2 C11 C10 122.0(6) . . ?
N2 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
O3 C12 Ba1 73.8(4) . 6_656 ?
O3 C12 C9 118.1(6) . . ?
O4 C12 Ba1 57.3(3) . 6_656 ?
O4 C12 O3 125.0(6) . . ?
O4 C12 C9 116.9(6) . . ?
C9 C12 Ba1 149.7(4) . 6_656 ?
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 F1 2.768(4) 5_666 ?
Ba1 O1W 3.007(6) . ?
Ba1 O1 2.730(4) 5_666 ?
Ba1 O1 2.794(4) . ?
Ba1 O2 2.749(4) 5_566 ?
Ba1 O2 3.030(5) . ?
Ba1 O3 3.187(5) 6_456 ?
Ba1 O3 2.813(5) 2_665 ?
Ba1 O4 2.755(4) 7_466 ?
Ba1 O4 2.825(4) 6_456 ?
Ba1 C6 3.252(6) . ?
Ba1 C12 3.299(6) 6_456 ?
Br1 Cu1 2.568(2) . ?
Br1 Cu1B 2.842(13) 3_655 ?
Br1 Cu2 2.6152(18) 3_655 ?
Br2 Cu1 2.6588(19) . ?
Br2 Cu1B 2.588(10) . ?
Br2 Cu2 2.5918(19) . ?
Cu1 N1 1.997(5) 6_556 ?
Cu1 N1 1.997(5) . ?
Cu1B N1 1.953(6) 6_556 ?
Cu1B N1 1.953(6) . ?
Cu2 N2 2.035(5) 6_556 ?
Cu2 N2 2.035(5) . ?
F1 C2 1.365(7) . ?
O1W H1 0.821(10) . ?
O1W H1 0.820(10) 4_556 ?
O1 C6 1.249(7) . ?
O2 C6 1.261(7) . ?
O3 C12 1.257(8) . ?
O4 C12 1.254(8) . ?
N1 C1 1.341(8) . ?
N1 C5 1.348(8) . ?
N2 C7 1.337(9) . ?
N2 C11 1.355(8) . ?
C1 H1A 0.9300 . ?
C1 C2 1.368(8) . ?
C2 C3 1.379(8) . ?
C3 C4 1.390(8) . ?
C3 C6 1.520(8) . ?
C4 H4A 0.9300 . ?
C4 C5 1.386(9) . ?
C5 H5A 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C8 1.394(9) . ?
C8 H8A 0.9300 . ?
C8 F2 1.333(11) . ?
C8 C9 1.370(9) . ?
C9 C10 1.386(9) . ?
C9 C12 1.528(8) . ?
C10 H10A 0.9300 . ?
C10 F2B 1.349(9) . ?
C10 C11 1.386(8) . ?
C11 H11A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1 O3 0.821(10) 2.42(7) 3.050(8) 134(9) 7_566 yes
C1 H1A Br2 0.93 2.83 3.464(6) 126.6 . yes
C5 H5A Br2 0.93 2.68 3.609(6) 176.3 1_455 yes
C7 H7A Br1 0.93 2.79 3.699(7) 166.8 3_745 yes
C11 H11A Br1 0.93 2.81 3.497(6) 131.9 3_645 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 F1 C2 C1 172.0(5) 5_666 . . . ?
Ba1 F1 C2 C3 -7.7(11) 5_666 . . . ?
Ba1 O1 C6 Ba1 -150.0(7) 5_666 . . . ?
Ba1 O1 C6 O2 17.7(7) . . . . ?
Ba1 O1 C6 O2 -132.2(6) 5_666 . . . ?
Ba1 O1 C6 C3 50.8(9) 5_666 . . . ?
Ba1 O1 C6 C3 -159.2(5) . . . . ?
Ba1 O2 C6 Ba1 73.2(16) 5_566 . . . ?
Ba1 O2 C6 O1 57(2) 5_566 . . . ?
Ba1 O2 C6 O1 -16.1(7) . . . . ?
Ba1 O2 C6 C3 160.9(5) . . . . ?
Ba1 O2 C6 C3 -125.8(15) 5_566 . . . ?
Ba1 O3 C12 Ba1 -74.4(5) 2_664 . . 6_656 ?
Ba1 O3 C12 O4 -27.2(6) 6_656 . . . ?
Ba1 O3 C12 O4 -101.6(7) 2_664 . . . ?
Ba1 O3 C12 C9 149.7(5) 6_656 . . . ?
Ba1 O3 C12 C9 75.3(8) 2_664 . . . ?
Ba1 O4 C12 Ba1 -116.0(5) 7_665 . . 6_656 ?
Ba1 O4 C12 O3 -84.6(8) 7_665 . . . ?
Ba1 O4 C12 O3 31.4(7) 6_656 . . . ?
Ba1 O4 C12 C9 98.5(6) 7_665 . . . ?
Ba1 O4 C12 C9 -145.5(5) 6_656 . . . ?
Cu1 N1 C1 C2 174.9(5) . . . . ?
Cu1 N1 C5 C4 -172.9(5) . . . . ?
Cu1B N1 C1 C2 -153.4(7) . . . . ?
Cu1B N1 C5 C4 155.6(7) . . . . ?
Cu2 N2 C7 C8 -170.1(5) . . . . ?
Cu2 N2 C11 C10 171.0(5) . . . . ?
F1 C2 C3 C4 179.2(6) . . . . ?
F1 C2 C3 C6 -2.5(10) . . . . ?
N1 C1 C2 F1 179.2(6) . . . . ?
N1 C1 C2 C3 -1.1(11) . . . . ?
N2 C7 C8 F2 175.4(8) . . . . ?
N2 C7 C8 C9 0.4(11) . . . . ?
C1 N1 C5 C4 0.3(10) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C1 C2 C3 C6 177.7(6) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C2 C3 C6 Ba1 -87.2(14) . . . . ?
C2 C3 C6 O1 -14.8(10) . . . . ?
C2 C3 C6 O2 168.0(6) . . . . ?
C3 C4 C5 N1 -2.0(11) . . . . ?
C4 C3 C6 Ba1 90.9(14) . . . . ?
C4 C3 C6 O1 163.3(6) . . . . ?
C4 C3 C6 O2 -13.9(9) . . . . ?
C5 N1 C1 C2 1.1(10) . . . . ?
C6 C3 C4 C5 -176.4(6) . . . . ?
C7 N2 C11 C10 0.0(10) . . . . ?
C7 C8 C9 C10 -1.4(10) . . . . ?
C7 C8 C9 C12 176.8(6) . . . . ?
C8 C9 C10 F2B -175.0(7) . . . . ?
C8 C9 C10 C11 1.8(10) . . . . ?
C8 C9 C12 Ba1 -48.3(11) . . . 6_656 ?
C8 C9 C12 O3 -154.9(6) . . . . ?
C8 C9 C12 O4 22.2(9) . . . . ?
F2 C8 C9 C10 -175.9(9) . . . . ?
F2 C8 C9 C12 2.3(12) . . . . ?
C9 C10 C11 N2 -1.2(11) . . . . ?
C10 C9 C12 Ba1 129.8(8) . . . 6_656 ?
C10 C9 C12 O3 23.2(9) . . . . ?
C10 C9 C12 O4 -159.7(6) . . . . ?
F2B C10 C11 N2 175.8(7) . . . . ?
C11 N2 C7 C8 0.4(10) . . . . ?
C12 C9 C10 F2B 6.8(11) . . . . ?
C12 C9 C10 C11 -176.4(6) . . . . ?
