#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027235.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_7027235
loop_
_publ_author_name
'J. Brudenell, Suzanne'
'Spiccia, Leone'
'C. R. Hockless, David'
'R. T. Tiekink, Edward'
_publ_contact_author
;
 Dr ERT TIEKINK,
 Department of Chemistry,
 The University of Adelaide,
 AUSTRALIA 5005
;
_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            'C39 H54 Cl3 N10 O13.5 Zn2'
_chemical_formula_weight         1116.03
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Wed Feb 10 16:03:15 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.863(9)
_cell_length_b                   19.011(5)
_cell_length_c                   12.663(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    220
_cell_measurement_theta_max      41.5
_cell_measurement_theta_min      32.3
_cell_volume                     4541(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      220
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03699
_diffrn_orient_matrix_UB_12      -0.03496
_diffrn_orient_matrix_UB_13      0.02111
_diffrn_orient_matrix_UB_21      -0.01907
_diffrn_orient_matrix_UB_22      0.00013
_diffrn_orient_matrix_UB_23      -0.07369
_diffrn_orient_matrix_UB_31      0.03284
_diffrn_orient_matrix_UB_32      -0.03931
_diffrn_orient_matrix_UB_33      -0.01901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5840
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -9.11
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details
;
refinement of opp. hand gave sig.
greater values of R and Rw, i.e. 0.078 and 0.073, resp.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.107
_refine_ls_hydrogen_treatment    'incl. in calc. positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0715
_refine_ls_shift/esd_max         0.0315
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0665
_reflns_number_observed          3195
_reflns_number_total             5840
_reflns_observed_criterion       I>2.0sigma(I)
_cod_data_source_file            809946dsup1.cif
_cod_data_source_block           '[C39H54Cl3N10O13.5Zn2]'
_cod_original_cell_volume        4540(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C39 H54 Cl3 N10 O13.50 Zn2 '
_cod_database_code               7027235
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,   -y,1/2+z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-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_thermal_displace_type
Zn(1) 0.32808(8) 0.25812(8) 0.3068(1) 0.0270(4) Uij
Zn(2) 0.17652(8) 0.18675(8) 0.1264(1) 0.0272(4) Uij
Cl(1) 0.3107(3) 0.3430(3) 0.7863(4) 0.069(2) Uij
Cl(2) 0.5315(2) 0.0783(2) 0.5726(3) 0.040(1) Uij
Cl(3) 0.1157(2) 0.0452(2) 0.5715(4) 0.053(1) Uij
O(1) 0.2485(4) 0.1930(5) 0.2528(8) 0.034(3) Uij
O(2) 0.286(1) 0.410(1) 0.820(2) 0.26(1) Uij
O(3) 0.359(1) 0.377(1) 0.722(2) 0.088(10) Uij
O(3') 0.364(1) 0.299(1) 0.734(2) 0.05(1) Uij
O(4) 0.249(1) 0.334(1) 0.731(2) 0.068(7) Uij
O(4') 0.248(1) 0.296(2) 0.760(2) 0.048(9) Uij
O(5') 0.337(2) 0.351(2) 0.900(3) 0.11(1) Uij
O(5) 0.3249(10) 0.309(1) 0.883(2) 0.048(5) Uij
O(6) 0.5679(6) 0.1430(6) 0.565(1) 0.069(4) Uij
O(7) 0.5772(6) 0.0243(6) 0.618(1) 0.082(5) Uij
O(8) 0.4733(5) 0.0866(6) 0.6437(9) 0.058(4) Uij
O(9) 0.5055(6) 0.0585(6) 0.4695(9) 0.064(4) Uij
O(10) 0.1694(7) 0.0093(7) 0.516(1) 0.092(4) Uij
O(11) 0.1245(9) 0.1172(10) 0.562(1) 0.131(6) Uij
O(12) 0.1181(8) 0.0237(9) 0.683(1) 0.127(6) Uij
O(13) 0.0499(8) 0.0249(8) 0.533(1) 0.104(5) Uij
O(14) 0.500(1) 0.454(1) 0.202(2) 0.066(7) Uij
N(1) 0.3176(6) 0.1956(6) 0.4435(9) 0.034(3) Uij
N(2) 0.4124(6) 0.3085(7) 0.411(1) 0.047(4) Uij
N(3) 0.2630(6) 0.3319(6) 0.4050(9) 0.035(4) Uij
N(4) 0.3178(6) 0.3434(5) 0.2032(10) 0.036(3) Uij
N(5) 0.4329(5) 0.2078(6) 0.259(1) 0.038(4) Uij
N(6) 0.1615(5) 0.0809(5) 0.187(1) 0.036(4) Uij
N(7) 0.0611(5) 0.1925(7) 0.1875(9) 0.035(3) Uij
N(8) 0.1162(5) 0.1408(6) -0.010(1) 0.034(4) Uij
N(9) 0.2553(5) 0.1745(6) 0.0033(9) 0.028(3) Uij
N(10) 0.1454(5) 0.2921(6) 0.0964(9) 0.031(3) Uij
C(1) 0.3878(8) 0.1928(9) 0.495(1) 0.052(5) Uij
C(2) 0.4219(8) 0.2650(8) 0.503(2) 0.049(5) Uij
C(3) 0.3863(8) 0.3817(8) 0.430(1) 0.051(5) Uij
C(4) 0.3084(8) 0.3751(9) 0.474(1) 0.050(6) Uij
C(5) 0.2184(8) 0.2819(8) 0.465(1) 0.044(5) Uij
C(6) 0.2643(9) 0.2275(9) 0.516(1) 0.051(6) Uij
C(7) 0.2256(7) 0.3735(7) 0.326(1) 0.031(4) Uij
C(8) 0.2734(7) 0.3959(8) 0.238(1) 0.031(4) Uij
C(9) 0.2741(8) 0.4628(7) 0.198(1) 0.042(5) Uij
C(10) 0.3217(9) 0.4759(8) 0.114(1) 0.059(6) Uij
C(11) 0.3620(8) 0.4243(10) 0.078(2) 0.058(6) Uij
C(12) 0.3600(7) 0.3565(8) 0.120(1) 0.033(4) Uij
C(13) 0.4753(7) 0.3123(9) 0.339(1) 0.048(5) Uij
C(14) 0.4895(7) 0.2410(8) 0.290(1) 0.037(4) Uij
C(15) 0.5567(7) 0.2128(9) 0.287(1) 0.040(5) Uij
C(16) 0.5681(8) 0.150(1) 0.241(1) 0.052(6) Uij
C(17) 0.5081(9) 0.1130(8) 0.206(1) 0.054(6) Uij
C(18) 0.4433(8) 0.1457(9) 0.213(1) 0.039(5) Uij
C(19) 0.2950(7) 0.1265(7) 0.399(1) 0.036(5) Uij
C(20) 0.2356(7) 0.1385(7) 0.321(1) 0.030(4) Uij
C(21) 0.2229(7) 0.0703(8) 0.255(1) 0.046(5) Uij
C(22) 0.0930(7) 0.0727(7) 0.248(1) 0.041(5) Uij
C(23) 0.0583(7) 0.1432(9) 0.277(1) 0.041(5) Uij
C(24) 0.0113(7) 0.1702(8) 0.100(1) 0.050(5) Uij
C(25) 0.0446(7) 0.1755(9) -0.010(1) 0.049(5) Uij
C(26) 0.1116(8) 0.0639(8) 0.006(1) 0.043(5) Uij
C(27) 0.1641(7) 0.0393(7) 0.091(1) 0.040(5) Uij
C(28) 0.1525(7) 0.1610(9) -0.110(1) 0.049(5) Uij
C(29) 0.2322(7) 0.1537(8) -0.093(1) 0.032(4) Uij
C(30) 0.2790(8) 0.1320(8) -0.174(1) 0.043(5) Uij
C(31) 0.3500(7) 0.1343(8) -0.153(1) 0.041(5) Uij
C(32) 0.3759(7) 0.1561(9) -0.054(1) 0.045(5) Uij
C(33) 0.3252(7) 0.1749(7) 0.020(1) 0.032(4) Uij
C(34) 0.0516(7) 0.2656(9) 0.216(1) 0.044(5) Uij
C(35) 0.0865(6) 0.3152(7) 0.142(1) 0.028(4) Uij
C(36) 0.0616(8) 0.3826(8) 0.125(1) 0.044(5) Uij
C(37) 0.0984(9) 0.4252(8) 0.053(2) 0.058(6) Uij
C(38) 0.1559(8) 0.4018(8) 0.011(1) 0.037(5) Uij
C(39) 0.1796(7) 0.3351(8) 0.030(1) 0.037(4) Uij
H(1a) 0.3821 0.1740 0.5658 0.0621 Uij
H(1b) 0.4185 0.1621 0.4545 0.0621 Uij
H(2a) 0.4724 0.2586 0.5138 0.0584 Uij
H(2b) 0.4016 0.2893 0.5628 0.0584 Uij
H(3a) 0.4161 0.4048 0.4821 0.0618 Uij
H(3b) 0.3866 0.4085 0.3652 0.0618 Uij
H(4a) 0.2880 0.4218 0.4788 0.0603 Uij
H(4b) 0.3099 0.3537 0.5431 0.0603 Uij
H(5a) 0.1923 0.3071 0.5188 0.0531 Uij
H(5b) 0.1853 0.2592 0.4170 0.0531 Uij
H(6a) 0.2340 0.1903 0.5421 0.0610 Uij
H(6b) 0.2892 0.2493 0.5739 0.0610 Uij
H(7a) 0.1872 0.3455 0.2975 0.0366 Uij
H(7b) 0.2064 0.4151 0.3600 0.0366 Uij
H(9) 0.2437 0.4994 0.2264 0.0503 Uij
H(10) 0.3246 0.5224 0.0822 0.0713 Uij
H(11) 0.3942 0.4338 0.0199 0.0694 Uij
H(12) 0.3889 0.3194 0.0900 0.0400 Uij
H(13a) 0.4661 0.3462 0.2831 0.0576 Uij
H(13b) 0.5165 0.3269 0.3788 0.0576 Uij
H(15) 0.5959 0.2382 0.3192 0.0484 Uij
H(16) 0.6155 0.1305 0.2324 0.0626 Uij
H(17) 0.5122 0.0659 0.1771 0.0647 Uij
H(18) 0.4026 0.1220 0.1823 0.0467 Uij
H(19a) 0.3348 0.1045 0.3631 0.0438 Uij
H(19b) 0.2786 0.0961 0.4552 0.0438 Uij
H(20) 0.1927 0.1489 0.3601 0.0362 Uij
H(21b) 0.2643 0.0605 0.2119 0.0551 Uij
H(21a) 0.2142 0.0310 0.3019 0.0551 Uij
H(22b) 0.1028 0.0469 0.3121 0.0490 Uij
H(22a) 0.0600 0.0462 0.2045 0.0490 Uij
H(23b) 0.0092 0.1351 0.2966 0.0489 Uij
H(23a) 0.0834 0.1635 0.3369 0.0489 Uij
H(24b) -0.0303 0.2002 0.1018 0.0595 Uij
H(24a) -0.0028 0.1218 0.1119 0.0595 Uij
H(25b) 0.0142 0.1524 -0.0606 0.0585 Uij
H(25a) 0.0499 0.2247 -0.0285 0.0585 Uij
H(26b) 0.1226 0.0403 -0.0600 0.0518 Uij
H(26a) 0.0637 0.0518 0.0276 0.0518 Uij
H(27b) 0.1532 -0.0091 0.1095 0.0483 Uij
H(27a) 0.2117 0.0419 0.0628 0.0483 Uij
H(28b) 0.1411 0.2093 -0.1276 0.0590 Uij
H(28a) 0.1375 0.1302 -0.1665 0.0590 Uij
H(30) 0.2614 0.1162 -0.2415 0.0511 Uij
H(31) 0.3834 0.1205 -0.2070 0.0486 Uij
H(32) 0.4262 0.1578 -0.0382 0.0545 Uij
H(33) 0.3418 0.1896 0.0891 0.0387 Uij
H(34b) 0.0712 0.2729 0.2855 0.0526 Uij
H(34a) 0.0013 0.2757 0.2163 0.0526 Uij
H(36) 0.0202 0.4000 0.1622 0.0532 Uij
H(37) 0.0808 0.4716 0.0351 0.0695 Uij
H(38) 0.1828 0.4322 -0.0361 0.0449 Uij
H(39) 0.2222 0.3186 -0.0050 0.0450 Uij
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 0 156 0.003 0.002 'International Tables'
H 0 216 0.000 0.000 'International Tables'
Cl 0 12 0.148 0.159 'International Tables'
N 0 40 0.006 0.003 'International Tables'
O 0 54 0.011 0.006 'International Tables'
Zn 0 8 0.284 1.430 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -4 0
-2 -3 0
0 -2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Zn(1) N(1) 82.3(4) yes
O(1) Zn(1) N(2) 162.4(5) yes
O(1) Zn(1) N(3) 99.3(4) yes
O(1) Zn(1) N(4) 100.9(4) yes
O(1) Zn(1) N(5) 106.9(4) yes
N(1) Zn(1) N(2) 80.1(5) yes
N(1) Zn(1) N(3) 81.1(4) yes
N(1) Zn(1) N(4) 160.3(4) yes
N(1) Zn(1) N(5) 93.6(5) yes
N(2) Zn(1) N(3) 78.4(4) yes
N(2) Zn(1) N(4) 95.8(5) yes
N(2) Zn(1) N(5) 74.0(4) yes
N(3) Zn(1) N(4) 79.2(5) yes
N(3) Zn(1) N(5) 152.4(4) yes
N(4) Zn(1) N(5) 103.8(5) yes
O(1) Zn(2) N(6) 82.4(4) yes
O(1) Zn(2) N(7) 110.5(4) yes
O(1) Zn(2) N(8) 159.2(4) yes
O(1) Zn(2) N(9) 96.3(4) yes
O(1) Zn(2) N(10) 105.2(4) yes
N(6) Zn(2) N(7) 78.6(4) yes
N(6) Zn(2) N(8) 81.1(5) yes
N(6) Zn(2) N(9) 104.1(4) yes
N(6) Zn(2) N(10) 154.4(4) yes
N(7) Zn(2) N(8) 78.4(4) yes
N(7) Zn(2) N(9) 153.1(4) yes
N(7) Zn(2) N(10) 75.8(5) yes
N(8) Zn(2) N(9) 75.7(4) yes
N(8) Zn(2) N(10) 95.1(4) yes
N(9) Zn(2) N(10) 99.4(4) yes
O(2) Cl(1) O(3) 88(1) yes
O(2) Cl(1) O(3') 151(1) yes
O(2) Cl(1) O(4) 89(1) yes
O(2) Cl(1) O(4') 110(1) yes
O(2) Cl(1) O(5') 74(1) yes
O(2) Cl(1) O(5) 101(1) yes
O(3) Cl(1) O(3') 63(1) yes
O(3) Cl(1) O(4) 108(1) yes
O(3) Cl(1) O(4') 131(1) yes
O(3) Cl(1) O(5') 106(1) yes
O(3) Cl(1) O(5) 126(1) yes
O(3') Cl(1) O(4) 106(1) yes
O(3') Cl(1) O(4') 94(1) yes
O(3') Cl(1) O(5') 105(1) yes
O(3') Cl(1) O(5) 90(1) yes
O(4) Cl(1) O(4') 32(1) yes
O(4) Cl(1) O(5') 140(1) yes
O(4) Cl(1) O(5) 123(1) yes
O(4') Cl(1) O(5') 121(2) yes
O(4') Cl(1) O(5) 93(1) yes
O(5') Cl(1) O(5) 33(1) yes
O(6) Cl(2) O(7) 110.7(7) yes
O(6) Cl(2) O(8) 108.6(7) yes
O(6) Cl(2) O(9) 109.4(8) yes
O(7) Cl(2) O(8) 106.4(8) yes
O(7) Cl(2) O(9) 111.9(7) yes
O(8) Cl(2) O(9) 109.7(7) yes
O(10) Cl(3) O(11) 110.6(10) yes
O(10) Cl(3) O(12) 108.7(9) yes
O(10) Cl(3) O(13) 109.6(9) yes
O(11) Cl(3) O(12) 110(1) yes
O(11) Cl(3) O(13) 110(1) yes
O(12) Cl(3) O(13) 106.7(9) yes
Zn(1) O(1) Zn(2) 139.1(5) yes
Zn(1) O(1) C(20) 112.1(8) yes
Zn(2) O(1) C(20) 108.7(8) yes
Cl(1) O(3) O(3') 60(1) yes
Cl(1) O(3') O(3) 55(1) yes
Cl(1) O(4) O(4') 83(3) yes
Cl(1) O(4') O(4) 64(2) yes
Cl(1) O(5') O(5) 65(3) yes
Cl(1) O(5) O(5') 80(3) yes
Zn(1) N(1) C(1) 107.4(9) yes
Zn(1) N(1) C(6) 109.6(9) yes
Zn(1) N(1) C(19) 102.2(8) yes
C(1) N(1) C(6) 110(1) yes
C(1) N(1) C(19) 113(1) yes
C(6) N(1) C(19) 113(1) yes
Zn(1) N(2) C(2) 108.2(9) yes
Zn(1) N(2) C(3) 105.0(9) yes
Zn(1) N(2) C(13) 102.9(9) yes
C(2) N(2) C(3) 116(1) yes
C(2) N(2) C(13) 114(1) yes
C(3) N(2) C(13) 108(1) yes
Zn(1) N(3) C(4) 111.0(8) yes
Zn(1) N(3) C(5) 101.1(8) yes
Zn(1) N(3) C(7) 103.0(8) yes
C(4) N(3) C(5) 112(1) yes
C(4) N(3) C(7) 112(1) yes
C(5) N(3) C(7) 115(1) yes
Zn(1) N(4) C(8) 114.8(10) yes
Zn(1) N(4) C(12) 125.5(10) yes
C(8) N(4) C(12) 118(1) yes
Zn(1) N(5) C(14) 115.3(10) yes
Zn(1) N(5) C(18) 128.2(9) yes
C(14) N(5) C(18) 116(1) yes
Zn(2) N(6) C(21) 103.5(8) yes
Zn(2) N(6) C(22) 112.8(8) yes
Zn(2) N(6) C(27) 102.0(9) yes
C(21) N(6) C(22) 111(1) yes
C(21) N(6) C(27) 112(1) yes
C(22) N(6) C(27) 113(1) yes
Zn(2) N(7) C(23) 105.2(8) yes
Zn(2) N(7) C(24) 109.0(8) yes
Zn(2) N(7) C(34) 104.1(8) yes
C(23) N(7) C(24) 111(1) yes
C(23) N(7) C(34) 114(1) yes
C(24) N(7) C(34) 111(1) yes
Zn(2) N(8) C(25) 106.4(9) yes
Zn(2) N(8) C(26) 108(1) yes
Zn(2) N(8) C(28) 108.7(8) yes
C(25) N(8) C(26) 112(1) yes
C(25) N(8) C(28) 107(1) yes
C(26) N(8) C(28) 113(1) yes
Zn(2) N(9) C(29) 117.2(8) yes
Zn(2) N(9) C(33) 124.3(9) yes
C(29) N(9) C(33) 117(1) yes
Zn(2) N(10) C(35) 117.8(10) yes
Zn(2) N(10) C(39) 123.8(9) yes
C(35) N(10) C(39) 118(1) yes
N(1) C(1) C(2) 112(1) yes
N(2) C(2) C(1) 114(1) yes
N(2) C(3) C(4) 106(1) yes
N(3) C(4) C(3) 112(1) yes
N(3) C(5) C(6) 109(1) yes
N(1) C(6) C(5) 114(1) yes
N(3) C(7) C(8) 112(1) yes
N(4) C(8) C(7) 113(1) yes
N(4) C(8) C(9) 123(1) yes
C(7) C(8) C(9) 122(1) yes
C(8) C(9) C(10) 116(1) yes
C(9) C(10) C(11) 119(1) yes
C(10) C(11) C(12) 122(1) yes
N(4) C(12) C(11) 119(1) yes
N(2) C(13) C(14) 110(1) yes
N(5) C(14) C(13) 114(1) yes
N(5) C(14) C(15) 124(1) yes
C(13) C(14) C(15) 121(1) yes
C(14) C(15) C(16) 120(1) yes
C(15) C(16) C(17) 116(1) yes
C(16) C(17) C(18) 118(1) yes
N(5) C(18) C(17) 124(1) yes
N(1) C(19) C(20) 109(1) yes
O(1) C(20) C(19) 113(1) yes
O(1) C(20) C(21) 108(1) yes
C(19) C(20) C(21) 109(1) yes
N(6) C(21) C(20) 108(1) yes
N(6) C(22) C(23) 113(1) yes
N(7) C(23) C(22) 110(1) yes
N(7) C(24) C(25) 113(1) yes
N(8) C(25) C(24) 110(1) yes
N(8) C(26) C(27) 110(1) yes
N(6) C(27) C(26) 113(1) yes
N(8) C(28) C(29) 108(1) yes
N(9) C(29) C(28) 114(1) yes
N(9) C(29) C(30) 122(1) yes
C(28) C(29) C(30) 122(1) yes
C(29) C(30) C(31) 117(1) yes
C(30) C(31) C(32) 121(1) yes
C(31) C(32) C(33) 116(1) yes
N(9) C(33) C(32) 124(1) yes
N(7) C(34) C(35) 113(1) yes
N(10) C(35) C(34) 115(1) yes
N(10) C(35) C(36) 121(1) yes
C(34) C(35) C(36) 122(1) yes
C(35) C(36) C(37) 117(1) yes
C(36) C(37) C(38) 119(1) yes
C(37) C(38) C(39) 121(1) yes
N(10) C(39) C(38) 121(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(1) 2.062(9) yes
Zn(1) N(1) 2.11(1) yes
Zn(1) N(2) 2.27(1) yes
Zn(1) N(3) 2.24(1) yes
Zn(1) N(4) 2.09(1) yes
Zn(1) N(5) 2.28(1) yes
Zn(2) O(1) 2.103(10) yes
Zn(2) N(6) 2.17(1) yes
Zn(2) N(7) 2.313(10) yes
Zn(2) N(8) 2.24(1) yes
Zn(2) N(9) 2.17(1) yes
Zn(2) N(10) 2.12(1) yes
Cl(1) O(2) 1.41(3) yes
Cl(1) O(3) 1.38(2) yes
Cl(1) O(3') 1.47(3) yes
Cl(1) O(4) 1.38(2) yes
Cl(1) O(4') 1.52(3) yes
Cl(1) O(5') 1.53(4) yes
Cl(1) O(5) 1.41(2) yes
Cl(2) O(6) 1.41(1) yes
Cl(2) O(7) 1.46(1) yes
Cl(2) O(8) 1.43(1) yes
Cl(2) O(9) 1.44(1) yes
Cl(3) O(10) 1.41(1) yes
Cl(3) O(11) 1.38(2) yes
Cl(3) O(12) 1.47(2) yes
Cl(3) O(13) 1.39(1) yes
O(1) C(20) 1.37(2) yes
O(3) O(3') 1.51(3) yes
O(4) O(4') 0.82(3) yes
O(5') O(5) 0.86(4) yes
N(1) C(1) 1.48(2) yes
N(1) C(6) 1.49(2) yes
N(1) C(19) 1.49(2) yes
N(2) C(2) 1.44(2) yes
N(2) C(3) 1.50(2) yes
N(2) C(13) 1.50(2) yes
N(3) C(4) 1.47(2) yes
N(3) C(5) 1.48(2) yes
N(3) C(7) 1.45(2) yes
N(4) C(8) 1.37(2) yes
N(4) C(12) 1.34(2) yes
N(5) C(14) 1.30(2) yes
N(5) C(18) 1.33(2) yes
N(6) C(21) 1.46(2) yes
N(6) C(22) 1.51(2) yes
N(6) C(27) 1.45(2) yes
N(7) C(23) 1.47(2) yes
N(7) C(24) 1.51(2) yes
N(7) C(34) 1.45(2) yes
N(8) C(25) 1.50(2) yes
N(8) C(26) 1.48(2) yes
N(8) C(28) 1.49(2) yes
N(9) C(29) 1.35(2) yes
N(9) C(33) 1.34(2) yes
N(10) C(35) 1.33(2) yes
N(10) C(39) 1.34(2) yes
C(1) C(2) 1.52(2) yes
C(3) C(4) 1.57(2) yes
C(5) C(6) 1.49(2) yes
C(7) C(8) 1.50(2) yes
C(8) C(9) 1.37(2) yes
C(9) C(10) 1.42(2) yes
C(10) C(11) 1.32(2) yes
C(11) C(12) 1.40(2) yes
C(13) C(14) 1.51(2) yes
C(14) C(15) 1.38(2) yes
C(15) C(16) 1.36(2) yes
C(16) C(17) 1.40(2) yes
C(17) C(18) 1.37(2) yes
C(19) C(20) 1.51(2) yes
C(20) C(21) 1.56(2) yes
C(22) C(23) 1.54(2) yes
C(24) C(25) 1.52(2) yes
C(26) C(27) 1.54(2) yes
C(28) C(29) 1.52(2) yes
C(29) C(30) 1.41(2) yes
C(30) C(31) 1.37(2) yes
C(31) C(32) 1.40(2) yes
C(32) C(33) 1.38(2) yes
C(34) C(35) 1.48(2) yes
C(35) C(36) 1.38(2) yes
C(36) C(37) 1.41(2) yes
C(37) C(38) 1.29(2) yes
C(38) C(39) 1.37(2) yes
