#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027234
loop_
_publ_author_name
'J. Brudenell, Suzanne'
'Spiccia, Leone'
'C. R. Hockless, David'
'R. T. Tiekink, Edward'
_publ_section_title
;
 Solution and solid state structures of binuclear zinc(II) complexes of
 bis(pentadentate) ligands derived from bis(1,4,7-triazacyclononane)
 macrocycles
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1475
_journal_paper_doi               10.1039/a809946d
_journal_year                    1999
_chemical_formula_sum            'C42 H64 Br2 Cl2 N10 O10 S2 Zn2'
_chemical_formula_weight         1294.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-01-24
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                111.59(1)
_cell_angle_beta                 105.18(1)
_cell_angle_gamma                95.82(1)
_cell_formula_units_Z            1
_cell_length_a                   8.103(1)
_cell_length_b                   13.576(2)
_cell_length_c                   13.987(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13.7
_cell_volume                     1346.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.01226
_diffrn_orient_matrix_UB_12      -0.07505
_diffrn_orient_matrix_UB_13      -0.05478
_diffrn_orient_matrix_UB_21      -0.00015
_diffrn_orient_matrix_UB_22      0.02905
_diffrn_orient_matrix_UB_23      -0.05615
_diffrn_orient_matrix_UB_31      0.13052
_diffrn_orient_matrix_UB_32      0.01095
_diffrn_orient_matrix_UB_33      0.02118
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5143
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             662.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.960
_refine_ls_goodness_of_fit_ref   3.449
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/esd_max         0.0060
_refine_ls_shift/esd_mean        0.2790
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00009|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                3415
_reflns_number_total             4774
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            809946dsup1.cif
_cod_data_source_block           SB-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00009|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00009|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.9(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H64 Br2 Cl2 N10 O10 S2 Zn2 '
_cod_database_code               7027234
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
Br(1) 0.91240(6) 0.02793(4) 0.69352(4) 0.0565(2) 1.000 . Uani d
Zn(1) 0.70026(5) 0.13322(3) 0.76154(3) 0.0304(1) 1.000 . Uani d
Cl(1) 0.7167(2) 0.4511(1) 0.2126(1) 0.0768(5) 1.000 . Uani d
S(01) 0.2056(8) 0.3214(4) 0.3812(3) 0.115(1) 0.500 D Uani d
S(01') 0.2649(7) 0.3534(4) 0.4404(5) 0.143(3) 0.500 D Uani d
O(01) 0.3769(7) 0.3039(4) 0.4267(6) 0.161(3) 1.000 D Uani d
O(11) 0.8061(6) 0.5611(3) 0.2596(4) 0.136(2) 1.000 D Uiso d
O(12) 0.5417(7) 0.4576(6) 0.2296(7) 0.102(3) 0.500 D Uiso d
O(12') 0.840(1) 0.3885(7) 0.1831(9) 0.199(6) 0.500 D Uiso d
O(13) 0.704(2) 0.3974(8) 0.1186(5) 0.35(1) 0.500 D Uiso d
O(13') 0.655(2) 0.4264(8) 0.2799(7) 0.222(7) 0.500 D Uiso d
O(14) 0.8027(9) 0.4063(5) 0.2873(6) 0.088(2) 0.500 D Uiso d
O(14') 0.589(1) 0.4352(7) 0.1164(5) 0.132(4) 0.500 D Uiso d
N(1) 0.5821(4) 0.1466(3) 0.6039(2) 0.0377(8) 1.000 . Uani d
N(2) 0.4719(4) 0.2052(2) 0.7932(3) 0.0368(8) 1.000 . Uani d
N(3) 0.8065(4) 0.3079(2) 0.8133(3) 0.0398(8) 1.000 . Uani d
N(4) 0.5429(4) 0.0105(2) 0.7815(2) 0.0325(8) 1.000 . Uani d
N(5) 0.8927(4) 0.1885(3) 0.9262(2) 0.0374(8) 1.000 . Uani d
C(1) 0.4134(5) 0.1816(3) 0.6028(3) 0.046(1) 1.000 . Uani d
C(01) 0.238(1) 0.4740(5) 0.4351(6) 0.123(3) 1.000 D Uani d
C(2) 0.3387(5) 0.1618(3) 0.6842(3) 0.042(1) 1.000 . Uani d
C(02) 0.0624(9) 0.3004(6) 0.4504(6) 0.123(3) 1.000 D Uani d
C(3) 0.5196(6) 0.3263(3) 0.8436(4) 0.048(1) 1.000 . Uani d
C(4) 0.7169(6) 0.3675(3) 0.8898(3) 0.048(1) 1.000 . Uani d
C(5) 0.7719(6) 0.3351(3) 0.7170(3) 0.050(1) 1.000 . Uani d
C(6) 0.7228(6) 0.2323(3) 0.6111(3) 0.048(1) 1.000 . Uani d
C(7) 0.4183(5) 0.1614(3) 0.8651(3) 0.044(1) 1.000 . Uani d
C(8) 0.4246(5) 0.0424(3) 0.8304(3) 0.038(1) 1.000 . Uani d
C(9) 0.3142(6) -0.0278(4) 0.8476(4) 0.051(1) 1.000 . Uani d
C(10) 0.3234(6) -0.1335(4) 0.8128(4) 0.061(2) 1.000 . Uani d
C(11) 0.4432(6) -0.1689(3) 0.7612(4) 0.051(1) 1.000 . Uani d
C(12) 0.5508(5) -0.0947(3) 0.7464(3) 0.040(1) 1.000 . Uani d
C(13) 0.9933(5) 0.3247(3) 0.8698(3) 0.044(1) 1.000 . Uani d
C(14) 1.0199(5) 0.2724(3) 0.9486(3) 0.038(1) 1.000 . Uani d
C(15) 1.1705(5) 0.3073(3) 1.0384(4) 0.049(1) 1.000 . Uani d
C(16) 1.1883(6) 0.2538(4) 1.1049(4) 0.058(1) 1.000 . Uani d
C(17) 1.0602(6) 0.1678(4) 1.0831(4) 0.056(1) 1.000 . Uani d
C(18) 0.9157(6) 0.1371(3) 0.9934(3) 0.045(1) 1.000 . Uani d
C(19) 0.5593(5) 0.0498(3) 0.5048(3) 0.042(1) 1.000 . Uani d
H(1b) 0.3306 0.1424 0.5322 0.055 1.000 . Uiso c
H(1a) 0.4327 0.2570 0.6193 0.055 1.000 . Uiso c
H(2a) 0.2431 0.1964 0.6886 0.051 1.000 . Uiso c
H(2b) 0.2986 0.0858 0.6606 0.051 1.000 . Uiso c
H(3a) 0.4707 0.3524 0.9005 0.057 1.000 . Uiso c
H(3b) 0.4736 0.3523 0.7900 0.057 1.000 . Uiso c
H(4a) 0.7588 0.3587 0.9555 0.057 1.000 . Uiso c
H(4b) 0.7436 0.4424 0.9042 0.057 1.000 . Uiso c
H(5a) 0.6780 0.3718 0.7148 0.059 1.000 . Uiso c
H(5b) 0.8743 0.3812 0.7235 0.059 1.000 . Uiso c
H(6a) 0.6824 0.2513 0.5515 0.057 1.000 . Uiso c
H(6b) 0.8242 0.2036 0.6074 0.057 1.000 . Uiso c
H(7a) 0.3020 0.1688 0.8623 0.052 1.000 . Uiso c
H(7b) 0.4952 0.2013 0.9373 0.052 1.000 . Uiso c
H(9) 0.2324 -0.0027 0.8835 0.061 1.000 . Uiso c
H(10) 0.2473 -0.1833 0.8238 0.073 1.000 . Uiso c
H(11) 0.4512 -0.2429 0.7365 0.062 1.000 . Uiso c
H(12) 0.6331 -0.1184 0.7104 0.048 1.000 . Uiso c
H(13a) 1.0500 0.2937 0.8180 0.053 1.000 . Uiso c
H(13b) 1.0426 0.4004 0.9082 0.053 1.000 . Uiso c
H(15) 1.2593 0.3673 1.0533 0.059 1.000 . Uiso c
H(16) 1.2903 0.2765 1.1667 0.069 1.000 . Uiso c
H(17) 1.0712 0.1303 1.1291 0.067 1.000 . Uiso c
H(18) 0.8272 0.0765 0.9774 0.054 1.000 . Uiso c
H(19a) 0.6711 0.0343 0.5050 0.050 1.000 . Uiso c
H(19b) 0.5098 0.0650 0.4436 0.050 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 42 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 64 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br 0 2 -0.374 2.456
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 2 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 10 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 10 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 2 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn 0 2 0.222 1.431
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 0
0 2 1
1 0 2
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
Br(1) Zn(1) N(1) 93.3(2) . . yes
Br(1) Zn(1) N(2) 169.2(1) . . yes
Br(1) Zn(1) N(3) 108.9(2) . . yes
Br(1) Zn(1) N(4) 99.1(2) . . yes
Br(1) Zn(1) N(5) 86.5(2) . . yes
N(1) Zn(1) N(2) 79.6(2) . . yes
N(1) Zn(1) N(3) 81.0(2) . . yes
N(1) Zn(1) N(4) 112.9(2) . . yes
N(1) Zn(1) N(5) 153.7(2) . . yes
N(2) Zn(1) N(3) 78.3(2) . . yes
N(2) Zn(1) N(4) 76.5(2) . . yes
N(2) Zn(1) N(5) 103.5(2) . . yes
N(3) Zn(1) N(4) 148.1(2) . . yes
N(3) Zn(1) N(5) 74.3(2) . . yes
N(4) Zn(1) N(5) 93.0(2) . . yes
O(11) Cl(1) O(12) 103.2(6) . . yes
O(11) Cl(1) O(12') 106.3(8) . . yes
O(11) Cl(1) O(13) 118(1) . . yes
O(11) Cl(1) O(13') 111.4(9) . . yes
O(11) Cl(1) O(14) 104.7(6) . . yes
O(11) Cl(1) O(14') 106.5(7) . . yes
O(12) Cl(1) O(12') 149.9(9) . . yes
O(12) Cl(1) O(13) 113(1) . . yes
O(12) Cl(1) O(13') 51(1) . . yes
O(12) Cl(1) O(14) 103.8(6) . . yes
O(12) Cl(1) O(14') 69.4(8) . . yes
O(12') Cl(1) O(13) 57(1) . . yes
O(12') Cl(1) O(13') 111.3(9) . . yes
O(12') Cl(1) O(14) 63.0(9) . . yes
O(12') Cl(1) O(14') 107.0(8) . . yes
O(13) Cl(1) O(13') 131(1) . . yes
O(13) Cl(1) O(14) 113(1) . . yes
O(13) Cl(1) O(14') 50(1) . . yes
O(13') Cl(1) O(14) 53(1) . . yes
O(13') Cl(1) O(14') 113.8(9) . . yes
O(14) Cl(1) O(14') 148.8(8) . . yes
S(01') S(01) O(01) 55(1) . . yes
S(01') S(01) C(01) 64(1) . . yes
S(01') S(01) C(02) 79(1) . . yes
O(01) S(01) C(01) 104.1(8) . . yes
O(01) S(01) C(02) 111.2(8) . . yes
C(01) S(01) C(02) 97.1(8) . . yes
S(01) S(01') O(01) 93(2) . . yes
S(01) S(01') C(01) 92(1) . . yes
S(01) S(01') C(02) 76(1) . . yes
O(01) S(01') C(01) 131.5(9) . . yes
O(01) S(01') C(02) 124.5(9) . . yes
C(01) S(01') C(02) 103.4(8) . . yes
S(01) O(01) S(01') 31.9(7) . . yes
Cl(1) O(12) O(13') 56.0(6) . . yes
Cl(1) O(12) O(14') 52.2(5) . . yes
O(13') O(12) O(14') 103(1) . . yes
Cl(1) O(12') O(13) 53.1(6) . . yes
Cl(1) O(12') O(14) 59.6(6) . . yes
O(13) O(12') O(14) 107(1) . . yes
Cl(1) O(13) O(12') 70(1) . . yes
Cl(1) O(13) O(14') 74(1) . . yes
O(12') O(13) O(14') 143(1) . . yes
Cl(1) O(13') O(12) 73.3(9) . . yes
Cl(1) O(13') O(14) 69.8(8) . . yes
O(12) O(13') O(14) 143(1) . . yes
Cl(1) O(14) O(12') 57.5(6) . . yes
Cl(1) O(14) O(13') 57.1(6) . . yes
O(12') O(14) O(13') 110(1) . . yes
Cl(1) O(14') O(12) 58.4(6) . . yes
Cl(1) O(14') O(13) 56.7(7) . . yes
O(12) O(14') O(13) 109(1) . . yes
Zn(1) N(1) C(1) 109.1(4) . . yes
Zn(1) N(1) C(6) 100.4(4) . . yes
Zn(1) N(1) C(19) 116.0(4) . . yes
C(1) N(1) C(6) 113.0(6) . . yes
C(1) N(1) C(19) 111.0(6) . . yes
C(6) N(1) C(19) 107.0(5) . . yes
Zn(1) N(2) C(2) 103.5(4) . . yes
Zn(1) N(2) C(3) 111.9(4) . . yes
Zn(1) N(2) C(7) 105.3(4) . . yes
C(2) N(2) C(3) 112.1(6) . . yes
C(2) N(2) C(7) 111.8(6) . . yes
C(3) N(2) C(7) 111.8(6) . . yes
Zn(1) N(3) C(4) 106.3(4) . . yes
Zn(1) N(3) C(5) 110.0(4) . . yes
Zn(1) N(3) C(13) 104.6(4) . . yes
C(4) N(3) C(5) 111.4(6) . . yes
C(4) N(3) C(13) 110.9(6) . . yes
C(5) N(3) C(13) 113.1(6) . . yes
Zn(1) N(4) C(8) 116.1(5) . . yes
Zn(1) N(4) C(12) 125.4(5) . . yes
C(8) N(4) C(12) 118.4(6) . . yes
Zn(1) N(5) C(14) 112.3(5) . . yes
Zn(1) N(5) C(18) 128.5(5) . . yes
C(14) N(5) C(18) 117.7(6) . . yes
N(1) C(1) C(2) 113.0(6) . . yes
N(1) C(1) H(1a) 108.8 . . no
N(1) C(1) H(1b) 108.6 . . no
C(2) C(1) H(1a) 108.5 . . no
C(2) C(1) H(1b) 108.5 . . no
H(1a) C(1) H(1b) 109.5 . . no
S(01) C(01) S(01') 24.0(5) . . yes
N(2) C(2) C(1) 111.3(6) . . yes
N(2) C(2) H(2a) 109.2 . . no
N(2) C(2) H(2b) 108.9 . . no
C(1) C(2) H(2a) 109.1 . . no
C(1) C(2) H(2b) 108.9 . . no
H(2a) C(2) H(2b) 109.4 . . no
S(01) C(02) S(01') 25.0(5) . . yes
N(2) C(3) C(4) 111.0(6) . . yes
N(2) C(3) H(3a) 109.0 . . no
N(2) C(3) H(3b) 109.2 . . no
C(4) C(3) H(3a) 109.0 . . no
C(4) C(3) H(3b) 109.0 . . no
H(3a) C(3) H(3b) 109.6 . . no
N(3) C(4) C(3) 112.0(6) . . yes
N(3) C(4) H(4a) 109.1 . . no
N(3) C(4) H(4b) 109.2 . . no
C(3) C(4) H(4a) 108.7 . . no
C(3) C(4) H(4b) 108.6 . . no
H(4a) C(4) H(4b) 109.4 . . no
N(3) C(5) C(6) 111.2(6) . . yes
N(3) C(5) H(5a) 109.1 . . no
N(3) C(5) H(5b) 109.1 . . no
C(6) C(5) H(5a) 109.1 . . no
C(6) C(5) H(5b) 109.0 . . no
H(5a) C(5) H(5b) 109.2 . . no
N(1) C(6) C(5) 112.5(6) . . yes
N(1) C(6) H(6a) 108.6 . . no
N(1) C(6) H(6b) 108.8 . . no
C(5) C(6) H(6a) 108.6 . . no
C(5) C(6) H(6b) 108.7 . . no
H(6a) C(6) H(6b) 109.6 . . no
N(2) C(7) C(8) 111.1(6) . . yes
N(2) C(7) H(7a) 109.1 . . no
N(2) C(7) H(7b) 108.9 . . no
C(8) C(7) H(7a) 109.1 . . no
C(8) C(7) H(7b) 108.9 . . no
H(7a) C(7) H(7b) 109.6 . . no
N(4) C(8) C(7) 115.9(6) . . yes
N(4) C(8) C(9) 122.3(7) . . yes
C(7) C(8) C(9) 121.7(7) . . yes
C(8) C(9) C(10) 119.0(8) . . yes
C(8) C(9) H(9) 120.4 . . no
C(10) C(9) H(9) 120.6 . . no
C(9) C(10) C(11) 119.9(7) . . yes
C(9) C(10) H(10) 119.6 . . no
C(11) C(10) H(10) 120.5 . . no
C(10) C(11) C(12) 118.4(8) . . yes
C(10) C(11) H(11) 120.2 . . no
C(12) C(11) H(11) 121.4 . . no
N(4) C(12) C(11) 121.9(7) . . yes
N(4) C(12) H(12) 118.9 . . no
C(11) C(12) H(12) 119.2 . . no
N(3) C(13) C(14) 110.6(6) . . yes
N(3) C(13) H(13a) 109.3 . . no
N(3) C(13) H(13b) 109.5 . . no
C(14) C(13) H(13a) 109.1 . . no
C(14) C(13) H(13b) 109.2 . . no
H(13a) C(13) H(13b) 109.3 . . no
N(5) C(14) C(13) 116.3(6) . . yes
N(5) C(14) C(15) 121.8(7) . . yes
C(13) C(14) C(15) 121.8(7) . . yes
C(14) C(15) C(16) 118.7(8) . . yes
C(14) C(15) H(15) 120.7 . . no
C(16) C(15) H(15) 120.7 . . no
C(15) C(16) C(17) 120.2(8) . . yes
C(15) C(16) H(16) 119.8 . . no
C(17) C(16) H(16) 120.0 . . no
C(16) C(17) C(18) 118.3(8) . . yes
C(16) C(17) H(17) 121.1 . . no
C(18) C(17) H(17) 120.6 . . no
N(5) C(18) C(17) 123.2(7) . . yes
N(5) C(18) H(18) 118.3 . . no
C(17) C(18) H(18) 118.5 . . no
N(1) C(19) C(19) 113.1(7) . 2_656 yes
N(1) C(19) H(19a) 108.5 . . no
N(1) C(19) H(19b) 108.3 . . no
C(19) C(19) H(19a) 108.8 2_656 . no
C(19) C(19) H(19b) 108.7 2_656 . no
H(19a) C(19) H(19b) 109.4 . . no
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
Br(1) Zn(1) 2.501(1) . yes
Zn(1) N(1) 2.244(5) . yes
Zn(1) N(2) 2.247(6) . yes
Zn(1) N(3) 2.211(6) . yes
Zn(1) N(4) 2.139(5) . yes
Zn(1) N(5) 2.216(6) . yes
Cl(1) O(11) 1.413(7) . yes
Cl(1) O(12) 1.504(9) . yes
Cl(1) O(12') 1.42(1) . yes
Cl(1) O(13) 1.215(9) . yes
Cl(1) O(13') 1.302(9) . yes
Cl(1) O(14) 1.456(9) . yes
Cl(1) O(14') 1.394(9) . yes
S(01) S(01') 0.77(1) . yes
S(01) O(01) 1.45(1) . yes
S(01) C(01) 1.89(1) . yes
S(01) C(02) 1.76(1) . yes
S(01') O(01) 1.20(1) . yes
S(01') C(01) 1.70(1) . yes
S(01') C(02) 1.79(1) . yes
O(12) O(13') 1.21(2) . yes
O(12) O(14') 1.65(2) . yes
O(12') O(13) 1.28(2) . yes
O(12') O(14) 1.50(2) . yes
O(13) O(14') 1.11(2) . yes
O(13') O(14) 1.24(2) . yes
N(1) C(1) 1.490(9) . yes
N(1) C(6) 1.499(9) . yes
N(1) C(19) 1.469(9) . yes
N(2) C(2) 1.478(9) . yes
N(2) C(3) 1.491(9) . yes
N(2) C(7) 1.473(9) . yes
N(3) C(4) 1.487(9) . yes
N(3) C(5) 1.490(9) . yes
N(3) C(13) 1.463(9) . yes
N(4) C(8) 1.336(9) . yes
N(4) C(12) 1.343(9) . yes
N(5) C(14) 1.337(9) . yes
N(5) C(18) 1.350(9) . yes
C(1) C(2) 1.51(1) . yes
C(1) H(1a) 0.95 . no
C(1) H(1b) 0.95 . no
C(2) H(2a) 0.95 . no
C(2) H(2b) 0.95 . no
C(3) C(4) 1.52(1) . yes
C(3) H(3a) 0.95 . no
C(3) H(3b) 0.95 . no
C(4) H(4a) 0.95 . no
C(4) H(4b) 0.95 . no
C(5) C(6) 1.54(1) . yes
C(5) H(5a) 0.95 . no
C(5) H(5b) 0.95 . no
C(6) H(6a) 0.95 . no
C(6) H(6b) 0.95 . no
C(7) C(8) 1.52(1) . yes
C(7) H(7a) 0.95 . no
C(7) H(7b) 0.95 . no
C(8) C(9) 1.37(1) . yes
C(9) C(10) 1.35(1) . yes
C(9) H(9) 0.95 . no
C(10) C(11) 1.38(1) . yes
C(10) H(10) 0.95 . no
C(11) C(12) 1.37(1) . yes
C(11) H(11) 0.96 . no
C(12) H(12) 0.95 . no
C(13) C(14) 1.50(1) . yes
C(13) H(13a) 0.95 . no
C(13) H(13b) 0.95 . no
C(14) C(15) 1.39(1) . yes
C(15) C(16) 1.37(1) . yes
C(15) H(15) 0.95 . no
C(16) C(17) 1.36(1) . yes
C(16) H(16) 0.95 . no
C(17) C(18) 1.37(1) . yes
C(17) H(17) 0.95 . no
C(18) H(18) 0.95 . no
C(19) C(19) 1.52(1) 2_656 yes
C(19) H(19a) 0.95 . no
C(19) H(19b) 0.95 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(01) C(16) 3.59(1) 1_454 no
O(01) C(12) 3.21(1) 2_656 no
O(01) C(11) 3.38(1) 2_656 no
O(01) C(1) 3.41(1) . no
O(11) C(13) 3.38(1) 2_766 no
O(11) C(3) 3.44(1) 2_666 no
O(11) C(5) 3.45(1) 2_766 no
O(11) C(02) 3.58(2) 2_666 no
O(12) C(15) 3.30(1) 1_454 no
O(12) C(16) 3.34(1) 1_454 no
O(12) C(3) 3.49(2) 2_666 no
O(13) C(4) 3.11(2) 1_554 no
O(13) C(3) 3.45(2) 1_554 no
O(13') C(11) 3.30(2) 2_656 no
O(13') C(01) 3.53(2) 2_666 no
O(14) C(11) 3.35(1) 2_656 no
O(14) C(10) 3.38(1) 2_656 no
O(14) C(01) 3.42(2) 1_655 no
O(14) C(02) 3.50(2) 1_655 no
O(14') C(3) 3.33(2) 2_666 no
O(14') C(15) 3.34(2) 1_454 no
O(14') C(3) 3.41(2) 1_554 no
O(14') C(4) 3.43(2) 1_554 no
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_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Br(1) Zn(1) N(1) C(1) . . 165.2(4) no
Br(1) Zn(1) N(1) C(6) . . -75.9(4) no
Br(1) Zn(1) N(1) C(19) . . 39.0(5) no
Br(1) Zn(1) N(2) C(2) . . -19(1) no
Br(1) Zn(1) N(2) C(3) . . -139.8(7) no
Br(1) Zn(1) N(2) C(7) . . 98.6(9) no
Br(1) Zn(1) N(3) C(4) . . -158.6(4) no
Br(1) Zn(1) N(3) C(5) . . 80.7(5) no
Br(1) Zn(1) N(3) C(13) . . -41.2(5) no
Br(1) Zn(1) N(4) C(8) . . 172.1(5) no
Br(1) Zn(1) N(4) C(12) . . -9.8(6) no
Br(1) Zn(1) N(5) C(14) . . 82.5(5) no
Br(1) Zn(1) N(5) C(18) . . -83.0(6) no
Zn(1) N(1) C(1) C(2) . . -19.4(7) no
Zn(1) N(1) C(6) C(5) . . -53.3(7) no
Zn(1) N(1) C(19) C(19) . 2_656 60.0(9) no
Zn(1) N(2) C(2) C(1) . . -51.6(6) no
Zn(1) N(2) C(3) C(4) . . -16.7(7) no
Zn(1) N(2) C(7) C(8) . . -40.8(7) no
Zn(1) N(3) C(4) C(3) . . -49.7(7) no
Zn(1) N(3) C(5) C(6) . . -16.2(8) no
Zn(1) N(3) C(13) C(14) . . -47.0(7) no
Zn(1) N(4) C(8) C(7) . . 0.0(8) no
Zn(1) N(4) C(8) C(9) . . 179.4(6) no
Zn(1) N(4) C(12) C(11) . . -179.1(6) no
Zn(1) N(5) C(14) C(13) . . 10.3(8) no
Zn(1) N(5) C(14) C(15) . . -168.2(6) no
Zn(1) N(5) C(18) C(17) . . 166.1(6) no
Cl(1) O(12) O(13') O(14) . . -4(3) no
Cl(1) O(12) O(14') O(13) . . 27(1) no
Cl(1) O(12') O(13) O(14') . . -2(3) no
Cl(1) O(12') O(14) O(13') . . 24(1) no
Cl(1) O(13) O(12') O(14) . . 28(1) no
Cl(1) O(13) O(14') O(12) . . -27(1) no
Cl(1) O(13') O(12) O(14') . . 24(1) no
Cl(1) O(13') O(14) O(12') . . -24(1) no
Cl(1) O(14) O(12') O(13) . . -26(1) no
Cl(1) O(14) O(13') O(12) . . 4(3) no
Cl(1) O(14') O(12) O(13') . . -25(1) no
Cl(1) O(14') O(13) O(12') . . 2(3) no
S(01) O(01) S(01') C(01) . . -95(2) no
S(01) O(01) S(01') C(02) . . 74(2) no
S(01) C(01) S(01') O(01) . . 95(2) no
S(01) C(01) S(01') C(02) . . -76(1) no
S(01) C(02) S(01') O(01) . . -83(2) no
S(01) C(02) S(01') C(01) . . 89(1) no
S(01') O(01) S(01) C(01) . . 44(1) no
S(01') O(01) S(01) C(02) . . -60(1) no
S(01') C(01) S(01) O(01) . . -39(1) no
S(01') C(01) S(01) C(02) . . 75(1) no
S(01') C(02) S(01) O(01) . . 46(1) no
S(01') C(02) S(01) C(01) . . -62(1) no
O(01) S(01) S(01') C(01) . . 132(1) no
O(01) S(01) S(01') C(02) . . -125.0(8) no
O(01) S(01') S(01) C(01) . . -132(1) no
O(01) S(01') S(01) C(02) . . 125.0(8) no
O(11) Cl(1) O(12) O(13') . . -107(1) no
O(11) Cl(1) O(12) O(14') . . 102.9(7) no
O(11) Cl(1) O(12') O(13) . . -113(1) no
O(11) Cl(1) O(12') O(14) . . 98.5(7) no
O(11) Cl(1) O(13) O(12') . . 92(1) no
O(11) Cl(1) O(13) O(14') . . -89(1) no
O(11) Cl(1) O(13') O(12) . . 90(1) no
O(11) Cl(1) O(13') O(14) . . -93(1) no
O(11) Cl(1) O(14) O(12') . . -101.1(9) no
O(11) Cl(1) O(14) O(13') . . 106(1) no
O(11) Cl(1) O(14') O(12) . . -98.2(7) no
O(11) Cl(1) O(14') O(13) . . 112(1) no
O(12) Cl(1) O(12') O(13) . . 79(2) no
O(12) Cl(1) O(12') O(14) . . -70(2) no
O(12) Cl(1) O(13) O(12') . . -148(1) no
O(12) Cl(1) O(13) O(14') . . 31(2) no
O(12) Cl(1) O(13') O(14) . . 178(2) no
O(12) Cl(1) O(14) O(12') . . 151(1) no
O(12) Cl(1) O(14) O(13') . . -2(1) no
O(12) Cl(1) O(14') O(13) . . -149(2) no
O(12) O(13') Cl(1) O(12') . . -152(1) no
O(12) O(13') Cl(1) O(13) . . -87(2) no
O(12) O(13') Cl(1) O(14) . . -178(2) no
O(12) O(13') Cl(1) O(14') . . -31(1) no
O(12) O(13') O(14) O(12') . . -20(4) no
O(12) O(14') Cl(1) O(12') . . 148(1) no
O(12) O(14') Cl(1) O(13) . . 149(2) no
O(12) O(14') Cl(1) O(13') . . 25(1) no
O(12) O(14') Cl(1) O(14) . . 83(2) no
O(12) O(14') O(13) O(12') . . -26(4) no
O(12') Cl(1) O(12) O(13') . . 61(2) no
O(12') Cl(1) O(12) O(14') . . -89(2) no
O(12') Cl(1) O(13) O(14') . . 179(2) no
O(12') Cl(1) O(13') O(14) . . 26(1) no
O(12') Cl(1) O(14) O(13') . . -153(1) no
O(12') Cl(1) O(14') O(13) . . -1(2) no
O(12') O(13) Cl(1) O(13') . . -91(2) no
O(12') O(13) Cl(1) O(14) . . -30(2) no
O(12') O(13) Cl(1) O(14') . . -179(2) no
O(12') O(14) Cl(1) O(13) . . 28(1) no
O(12') O(14) Cl(1) O(13') . . 153(1) no
O(12') O(14) Cl(1) O(14') . . 78(2) no
O(13) Cl(1) O(12) O(13') . . 125(2) no
O(13) Cl(1) O(12) O(14') . . -25(1) no
O(13) Cl(1) O(12') O(14) . . -149(2) no
O(13) Cl(1) O(13') O(14) . . 90(2) no
O(13) Cl(1) O(14) O(13') . . -125(2) no
O(13) O(12') Cl(1) O(13') . . 126(2) no
O(13) O(12') Cl(1) O(14) . . 149(2) no
O(13) O(12') Cl(1) O(14') . . 1(2) no
O(13) O(12') O(14) O(13') . . -2(2) no
O(13) O(14') Cl(1) O(13') . . -124(2) no
O(13) O(14') Cl(1) O(14) . . -67(2) no
O(13) O(14') O(12) O(13') . . 2(2) no
O(13') Cl(1) O(12) O(14') . . -150(1) no
O(13') Cl(1) O(12') O(14) . . -23(1) no
O(13') Cl(1) O(13) O(14') . . 88(2) no
O(13') O(12) Cl(1) O(14) . . 2(1) no
O(13') O(12) Cl(1) O(14') . . 150(1) no
O(13') O(14) Cl(1) O(14') . . -75(2) no
O(14) Cl(1) O(12) O(14') . . -148.0(9) no
O(14) Cl(1) O(13) O(14') . . 149(1) no
O(14) O(12') Cl(1) O(14') . . -148.0(9) no
O(14) O(12') O(13) O(14') . . 26(4) no
O(14) O(13') Cl(1) O(14') . . 147(1) no
O(14) O(13') O(12) O(14') . . 20(3) no
N(1) Zn(1) N(2) C(2) . . 30.7(4) no
N(1) Zn(1) N(2) C(3) . . -90.2(5) no
N(1) Zn(1) N(2) C(7) . . 148.1(5) no
N(1) Zn(1) N(3) C(4) . . 111.0(5) no
N(1) Zn(1) N(3) C(5) . . -9.7(5) no
N(1) Zn(1) N(3) C(13) . . -131.5(5) no
N(1) Zn(1) N(4) C(8) . . -90.3(5) no
N(1) Zn(1) N(4) C(12) . . 87.7(6) no
N(1) Zn(1) N(5) C(14) . . -7.8(8) no
N(1) Zn(1) N(5) C(18) . . -173.3(6) no
N(1) C(1) C(2) N(2) . . 50.0(8) no
N(1) C(6) C(5) N(3) . . 49.6(9) no
N(1) C(19) C(19) N(1) 2_656 2_656 180.0000 no
N(2) Zn(1) N(1) C(1) . . -6.5(4) no
N(2) Zn(1) N(1) C(6) . . 112.4(5) no
N(2) Zn(1) N(1) C(19) . . -132.7(5) no
N(2) Zn(1) N(3) C(4) . . 29.8(4) no
N(2) Zn(1) N(3) C(5) . . -90.9(5) no
N(2) Zn(1) N(3) C(13) . . 147.3(5) no
N(2) Zn(1) N(4) C(8) . . -18.0(5) no
N(2) Zn(1) N(4) C(12) . . 160.1(6) no
N(2) Zn(1) N(5) C(14) . . -101.7(5) no
N(2) Zn(1) N(5) C(18) . . 92.8(6) no
N(2) C(3) C(4) N(3) . . 45.0(8) no
N(2) C(7) C(8) N(4) . . 29.3(9) no
N(2) C(7) C(8) C(9) . . -150.1(7) no
N(3) Zn(1) N(1) C(1) . . -86.1(4) no
N(3) Zn(1) N(1) C(6) . . 32.8(5) no
N(3) Zn(1) N(1) C(19) . . 147.7(5) no
N(3) Zn(1) N(2) C(2) . . 113.5(5) no
N(3) Zn(1) N(2) C(3) . . -7.4(5) no
N(3) Zn(1) N(2) C(7) . . -129.0(5) no
N(3) Zn(1) N(4) C(8) . . 20.6(7) no
N(3) Zn(1) N(4) C(12) . . -161.3(5) no
N(3) Zn(1) N(5) C(14) . . -28.2(5) no
N(3) Zn(1) N(5) C(18) . . 166.3(7) no
N(3) C(13) C(14) N(5) . . 25.7(9) no
N(3) C(13) C(14) C(15) . . -155.8(7) no
N(4) Zn(1) N(1) C(1) . . 63.9(5) no
N(4) Zn(1) N(1) C(6) . . -177.2(4) no
N(4) Zn(1) N(1) C(19) . . -62.3(5) no
N(4) Zn(1) N(2) C(2) . . -86.2(4) no
N(4) Zn(1) N(2) C(3) . . 152.9(5) no
N(4) Zn(1) N(2) C(7) . . 31.3(4) no
N(4) Zn(1) N(3) C(4) . . -8.4(7) no
N(4) Zn(1) N(3) C(5) . . -129.2(5) no
N(4) Zn(1) N(3) C(13) . . 109.0(5) no
N(4) Zn(1) N(5) C(14) . . -178.5(5) no
N(4) Zn(1) N(5) C(18) . . 16.0(6) no
N(4) C(8) C(9) C(10) . . -1(1) no
N(4) C(12) C(11) C(10) . . 1(1) no
N(5) Zn(1) N(1) C(1) . . -106.0(6) no
N(5) Zn(1) N(1) C(6) . . 12.9(8) no
N(5) Zn(1) N(1) C(19) . . 127.8(6) no
N(5) Zn(1) N(2) C(2) . . -176.0(4) no
N(5) Zn(1) N(2) C(3) . . 63.1(5) no
N(5) Zn(1) N(2) C(7) . . -58.5(5) no
N(5) Zn(1) N(3) C(4) . . -77.9(5) no
N(5) Zn(1) N(3) C(5) . . 161.3(5) no
N(5) Zn(1) N(3) C(13) . . 39.5(4) no
N(5) Zn(1) N(4) C(8) . . 85.2(5) no
N(5) Zn(1) N(4) C(12) . . -96.7(6) no
N(5) C(14) C(15) C(16) . . 0(1) no
N(5) C(18) C(17) C(16) . . -1(1) no
C(1) N(1) C(6) C(5) . . 62.7(8) no
C(1) N(1) C(19) C(19) . 2_656 -65(1) no
C(1) C(2) N(2) C(3) . . 69.2(8) no
C(1) C(2) N(2) C(7) . . -164.4(6) no
C(01) S(01) S(01') C(02) . . 103.3(8) no
C(01) S(01') S(01) C(02) . . -103.3(8) no
C(2) N(2) C(3) C(4) . . -132.4(7) no
C(2) N(2) C(7) C(8) . . 70.9(7) no
C(2) C(1) N(1) C(6) . . -130.2(6) no
C(2) C(1) N(1) C(19) . . 109.6(7) no
C(3) N(2) C(7) C(8) . . -162.4(6) no
C(3) C(4) N(3) C(5) . . 70.2(7) no
C(3) C(4) N(3) C(13) . . -162.9(6) no
C(4) N(3) C(5) C(6) . . -133.8(7) no
C(4) N(3) C(13) C(14) . . 67.2(8) no
C(4) C(3) N(2) C(7) . . 101.1(7) no
C(5) N(3) C(13) C(14) . . -166.8(6) no
C(5) C(6) N(1) C(19) . . -174.8(6) no
C(6) N(1) C(19) C(19) . 2_656 171.1(8) no
C(6) C(5) N(3) C(13) . . 100.4(7) no
C(7) C(8) N(4) C(12) . . -178.2(6) no
C(7) C(8) C(9) C(10) . . 178.5(8) no
C(8) N(4) C(12) C(11) . . -1(1) no
C(8) C(9) C(10) C(11) . . 0(1) no
C(9) C(8) N(4) C(12) . . 1(1) no
C(9) C(10) C(11) C(12) . . 0(1) no
C(13) C(14) N(5) C(18) . . 177.6(7) no
C(13) C(14) C(15) C(16) . . -178.0(8) no
C(14) N(5) C(18) C(17) . . 1(1) no
C(14) C(15) C(16) C(17) . . 0(1) no
C(15) C(14) N(5) C(18) . . -1(1) no
C(15) C(16) C(17) C(18) . . 0(1) no
