#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313000.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_4313000
loop_
_publ_author_name
'Laura B. Picraux'
'Brandon T. Weldon'
'James K. McCusker'
_publ_section_title
;
 Intramolecular Excimer Formation in a Naphthalene-Appended Dinuclear
 Iron-Oxo Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               282
_journal_paper_doi               10.1021/ic026054m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         C43H61ClN6O10Zn2
_chemical_formula_sum            'C43 H61 Cl N6 O10 Zn2'
_chemical_formula_weight         988.17
_chemical_name_common            '[Zn2(OH)(O2CCH2C10H7)2(TACN-Me3)2](ClO4)'
_chemical_name_systematic
; 
bis-trimethyltriazocyclononane-bis-m-napthylacetato-m-hydroxo-dizinc 
perchlorate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.553(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.361(3)
_cell_length_b                   13.290(2)
_cell_length_c                   19.450(3)
_cell_measurement_temperature    446(2)
_cell_volume                     4650.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30132
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ2(Fo2)+(0.1000P)2+0.0000P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                5739
_reflns_number_total             6692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026054m_s2_2.cif
_cod_data_source_block           zn01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4649.9(13)
_cod_database_code               4313000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 0.199673(15) 0.97978(2) 0.329725(14) 0.02589(11) Uani 1 1 d . . .
O1 O 0.17347(9) 1.00088(12) 0.22583(8) 0.0285(4) Uani 1 1 d . . .
N1 N 0.16940(12) 0.81511(15) 0.33168(10) 0.0327(5) Uani 1 1 d . . .
C1 C 0.35530(14) 0.95871(19) 0.29157(13) 0.0305(6) Uani 1 1 d . . .
Cl1 Cl 0.05427(4) 0.76157(5) 0.06181(3) 0.03738(18) Uani 1 1 d . . .
Zn2 Zn 0.245239(15) 1.08708(2) 0.187201(13) 0.02483(11) Uani 1 1 d . . .
O2 O 0.31123(10) 0.93897(14) 0.33090(9) 0.0368(4) Uani 1 1 d . . .
N2 N 0.08400(12) 0.99047(16) 0.35053(11) 0.0368(5) Uani 1 1 d . . .
C2 C 0.43062(16) 0.9057(2) 0.30551(16) 0.0450(7) Uani 1 1 d . . .
H2A H 0.4326 0.8612 0.2664 0.054 Uiso 1 1 calc R . .
H2B H 0.4692 0.9559 0.3070 0.054 Uiso 1 1 calc R . .
O3 O 0.34465(9) 1.01854(13) 0.24036(9) 0.0347(4) Uani 1 1 d . . .
N3 N 0.22090(11) 0.95168(15) 0.44612(10) 0.0294(5) Uani 1 1 d . . .
C3 C 0.44780(14) 0.8447(2) 0.37266(14) 0.0378(6) Uani 1 1 d . . .
O4 O 0.22150(10) 1.13097(12) 0.35628(9) 0.0362(4) Uani 1 1 d . . .
N4 N 0.15751(11) 1.16016(15) 0.10638(10) 0.0294(5) Uani 1 1 d . . .
C4 C 0.49448(15) 0.8778(2) 0.43268(16) 0.0435(7) Uani 1 1 d . . .
H4A H 0.5192 0.9387 0.4315 0.052 Uiso 1 1 calc R . .
O5 O 0.24534(10) 1.20189(12) 0.25880(8) 0.0332(4) Uani 1 1 d . . .
N5 N 0.31455(11) 1.19507(16) 0.13411(10) 0.0321(5) Uani 1 1 d . . .
C5 C 0.50641(14) 0.8222(2) 0.49665(14) 0.0370(6) Uani 1 1 d . . .
N6 N 0.25722(12) 0.99850(15) 0.09140(11) 0.0325(5) Uani 1 1 d . . .
C6 C 0.55305(16) 0.8565(2) 0.55881(16) 0.0482(8) Uani 1 1 d . . .
H6A H 0.5790 0.9165 0.5584 0.058 Uiso 1 1 calc R . .
O6 O 0.06240(13) 0.83625(18) 0.11702(11) 0.0623(6) Uani 1 1 d . . .
C7 C 0.56061(18) 0.8028(3) 0.61946(17) 0.0548(8) Uani 1 1 d . . .
H7A H 0.5919 0.8262 0.6599 0.066 Uiso 1 1 calc R . .
O7 O 0.09869(12) 0.67616(16) 0.08678(11) 0.0594(6) Uani 1 1 d . . .
C8 C 0.52222(17) 0.7140(2) 0.62135(16) 0.0512(8) Uani 1 1 d . . .
H8A H 0.5271 0.6797 0.6637 0.061 Uiso 1 1 calc R . .
O8 O -0.02196(12) 0.73427(17) 0.04182(12) 0.0595(6) Uani 1 1 d . . .
C9 C 0.47766(17) 0.6753(2) 0.56348(16) 0.0521(8) Uani 1 1 d . . .
H9A H 0.4534 0.6144 0.5661 0.063 Uiso 1 1 calc R . .
O9 O 0.07872(12) 0.80518(16) 0.00310(11) 0.0555(6) Uani 1 1 d . . .
C10 C 0.46799(15) 0.7294(2) 0.49719(15) 0.0414(7) Uani 1 1 d . . .
O10 O -0.08293(15) 0.9105(2) 0.12942(15) 0.0828(8) Uani 1 1 d . . .
C11 C 0.42275(17) 0.6939(2) 0.43567(16) 0.0508(8) Uani 1 1 d . . .
H11A H 0.3993 0.6318 0.4354 0.061 Uiso 1 1 calc R . .
C12 C 0.41290(17) 0.7505(2) 0.37571(16) 0.0469(7) Uani 1 1 d . . .
H12A H 0.3820 0.7259 0.3354 0.056 Uiso 1 1 calc R . .
C13 C 0.23427(14) 1.20422(18) 0.32014(12) 0.0290(6) Uani 1 1 d . . .
C14 C 0.23871(17) 1.30729(19) 0.35613(13) 0.0393(7) Uani 1 1 d . . .
H14A H 0.1930 1.3188 0.3727 0.047 Uiso 1 1 calc R . .
H14B H 0.2791 1.3063 0.3968 0.047 Uiso 1 1 calc R . .
C15 C 0.25078(16) 1.39378(19) 0.30933(13) 0.0359(7) Uani 1 1 d . . .
C16 C 0.31930(16) 1.43316(19) 0.31142(14) 0.0374(6) Uani 1 1 d . . .
H16A H 0.3587 1.4115 0.3461 0.045 Uiso 1 1 calc R . .
C17 C 0.33289(15) 1.50659(19) 0.26221(14) 0.0357(6) Uani 1 1 d . . .
C18 C 0.40540(16) 1.5436(2) 0.26115(16) 0.0465(7) Uani 1 1 d . . .
H18A H 0.4458 1.5211 0.2943 0.056 Uiso 1 1 calc R . .
C19 C 0.41586(17) 1.6115(2) 0.21203(16) 0.0470(7) Uani 1 1 d . . .
H19A H 0.4637 1.6336 0.2111 0.056 Uiso 1 1 calc R . .
C20 C 0.35597(16) 1.6488(2) 0.16281(15) 0.0422(7) Uani 1 1 d . . .
H20A H 0.3642 1.6965 0.1302 0.051 Uiso 1 1 calc R . .
C21 C 0.28559(16) 1.61591(19) 0.16217(14) 0.0368(6) Uani 1 1 d . . .
H21A H 0.2461 1.6417 0.1294 0.044 Uiso 1 1 calc R . .
C22 C 0.27213(15) 1.54257(18) 0.21118(13) 0.0315(6) Uani 1 1 d . . .
C23 C 0.20038(15) 1.50339(18) 0.21111(13) 0.0327(6) Uani 1 1 d . . .
H23A H 0.1598 1.5269 0.1785 0.039 Uiso 1 1 calc R . .
C24 C 0.19016(15) 1.43149(19) 0.25842(14) 0.0354(6) Uani 1 1 d . . .
H24A H 0.1426 1.4066 0.2574 0.042 Uiso 1 1 calc R . .
C25 C 0.08942(16) 0.8056(2) 0.33389(15) 0.0437(7) Uani 1 1 d . . .
H25A H 0.0845 0.7876 0.3811 0.052 Uiso 1 1 calc R . .
H25B H 0.0677 0.7519 0.3026 0.052 Uiso 1 1 calc R . .
C26 C 0.04754(16) 0.9021(2) 0.31257(16) 0.0464(8) Uani 1 1 d . . .
H26A H 0.0435 0.9123 0.2626 0.056 Uiso 1 1 calc R . .
H26B H -0.0024 0.8959 0.3216 0.056 Uiso 1 1 calc R . .
C27 C 0.08505(16) 0.9860(2) 0.42705(14) 0.0443(7) Uani 1 1 d . . .
H27A H 0.0709 0.9191 0.4393 0.053 Uiso 1 1 calc R . .
H27B H 0.0491 1.0334 0.4386 0.053 Uiso 1 1 calc R . .
C28 C 0.16185(17) 1.0112(2) 0.46940(14) 0.0412(7) Uani 1 1 d . . .
H28A H 0.1716 1.0823 0.4645 0.049 Uiso 1 1 calc R . .
H28B H 0.1631 0.9977 0.5186 0.049 Uiso 1 1 calc R . .
C29 C 0.21423(16) 0.84235(19) 0.46008(13) 0.0346(6) Uani 1 1 d . . .
H29A H 0.1671 0.8298 0.4738 0.041 Uiso 1 1 calc R . .
H29B H 0.2536 0.8227 0.4988 0.041 Uiso 1 1 calc R . .
C30 C 0.21898(16) 0.77827(19) 0.39620(13) 0.0368(6) Uani 1 1 d . . .
H30A H 0.2698 0.7783 0.3892 0.044 Uiso 1 1 calc R . .
H30B H 0.2058 0.7094 0.4049 0.044 Uiso 1 1 calc R . .
C31 C 0.18703(19) 0.7597(2) 0.27083(15) 0.0484(8) Uani 1 1 d . . .
H31A H 0.1733 0.6903 0.2734 0.073 Uiso 1 1 calc R . .
H31B H 0.2394 0.7644 0.2716 0.073 Uiso 1 1 calc R . .
H31C H 0.1598 0.7886 0.2281 0.073 Uiso 1 1 calc R . .
C32 C 0.04823(16) 1.0850(2) 0.32015(16) 0.0482(8) Uani 1 1 d . . .
H32A H -0.0013 1.0889 0.3291 0.072 Uiso 1 1 calc R . .
H32B H 0.0462 1.0856 0.2704 0.072 Uiso 1 1 calc R . .
H32C H 0.0767 1.1416 0.3413 0.072 Uiso 1 1 calc R . .
C33 C 0.29513(16) 0.9893(2) 0.48026(14) 0.0410(7) Uani 1 1 d . . .
H33A H 0.3031 0.9768 0.5298 0.062 Uiso 1 1 calc R . .
H33B H 0.2979 1.0603 0.4721 0.062 Uiso 1 1 calc R . .
H33C H 0.3326 0.9552 0.4610 0.062 Uiso 1 1 calc R . .
C34 C 0.18803(15) 1.24384(19) 0.07027(13) 0.0352(6) Uani 1 1 d . . .
H34A H 0.1530 1.2994 0.0635 0.042 Uiso 1 1 calc R . .
H34B H 0.1945 1.2214 0.0244 0.042 Uiso 1 1 calc R . .
C35 C 0.26202(15) 1.27976(19) 0.11238(14) 0.0365(6) Uani 1 1 d . . .
H35A H 0.2840 1.3269 0.0844 0.044 Uiso 1 1 calc R . .
H35B H 0.2538 1.3150 0.1538 0.044 Uiso 1 1 calc R . .
C36 C 0.33608(16) 1.1450(2) 0.07337(14) 0.0417(7) Uani 1 1 d . . .
H36A H 0.3871 1.1622 0.0720 0.050 Uiso 1 1 calc R . .
H36B H 0.3047 1.1694 0.0305 0.050 Uiso 1 1 calc R . .
C37 C 0.32886(16) 1.0313(2) 0.07691(14) 0.0413(7) Uani 1 1 d . . .
H37A H 0.3351 1.0026 0.0326 0.050 Uiso 1 1 calc R . .
H37B H 0.3684 1.0056 0.1134 0.050 Uiso 1 1 calc R . .
C38 C 0.19383(15) 1.0232(2) 0.03238(13) 0.0371(7) Uani 1 1 d . . .
H38A H 0.1753 0.9618 0.0082 0.045 Uiso 1 1 calc R . .
H38B H 0.2114 1.0666 -0.0009 0.045 Uiso 1 1 calc R . .
C39 C 0.13058(14) 1.07560(19) 0.05869(14) 0.0348(6) Uani 1 1 d . . .
H39A H 0.0947 1.1006 0.0188 0.042 Uiso 1 1 calc R . .
H39B H 0.1055 1.0271 0.0832 0.042 Uiso 1 1 calc R . .
C40 C 0.09694(14) 1.1976(2) 0.13954(14) 0.0388(7) Uani 1 1 d . . .
H40A H 0.0594 1.2288 0.1046 0.058 Uiso 1 1 calc R . .
H40B H 0.1165 1.2459 0.1751 0.058 Uiso 1 1 calc R . .
H40C H 0.0756 1.1423 0.1604 0.058 Uiso 1 1 calc R . .
C41 C 0.38067(15) 1.2320(2) 0.18405(15) 0.0431(7) Uani 1 1 d . . .
H41A H 0.4083 1.2768 0.1602 0.065 Uiso 1 1 calc R . .
H41B H 0.4115 1.1760 0.2026 0.065 Uiso 1 1 calc R . .
H41C H 0.3652 1.2671 0.2218 0.065 Uiso 1 1 calc R . .
C42 C 0.25951(17) 0.8891(2) 0.10601(15) 0.0438(7) Uani 1 1 d . . .
H42A H 0.2644 0.8530 0.0644 0.066 Uiso 1 1 calc R . .
H42B H 0.2144 0.8691 0.1201 0.066 Uiso 1 1 calc R . .
H42C H 0.3012 0.8743 0.1430 0.066 Uiso 1 1 calc R . .
C43 C -0.0687(2) 1.0166(3) 0.1326(2) 0.0753(12) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O4 96.32(7) . . ?
O1 Zn1 O2 94.78(7) . . ?
O4 Zn1 O2 96.10(7) . . ?
O1 Zn1 N2 97.37(7) . . ?
O4 Zn1 N2 92.07(8) . . ?
O2 Zn1 N2 164.52(7) . . ?
O1 Zn1 N3 175.91(7) . . ?
O4 Zn1 N3 85.70(7) . . ?
O2 Zn1 N3 88.53(7) . . ?
N2 Zn1 N3 78.97(8) . . ?
O1 Zn1 N1 98.19(7) . . ?
O4 Zn1 N1 163.92(7) . . ?
O2 Zn1 N1 89.57(8) . . ?
N2 Zn1 N1 79.25(8) . . ?
N3 Zn1 N1 79.40(7) . . ?
Zn1 O1 Zn2 114.57(8) . . ?
C30 N1 C25 113.1(2) . . ?
C30 N1 C31 108.5(2) . . ?
C25 N1 C31 110.9(2) . . ?
C30 N1 Zn1 102.90(15) . . ?
C25 N1 Zn1 109.37(16) . . ?
C31 N1 Zn1 111.91(15) . . ?
O2 C1 O3 126.9(2) . . ?
O2 C1 C2 118.0(2) . . ?
O3 C1 C2 115.1(2) . . ?
O8 Cl1 O7 110.77(14) . . ?
O8 Cl1 O9 109.51(13) . . ?
O7 Cl1 O9 110.18(13) . . ?
O8 Cl1 O6 109.10(14) . . ?
O7 Cl1 O6 109.05(14) . . ?
O9 Cl1 O6 108.19(14) . . ?
O1 Zn2 O5 94.68(7) . . ?
O1 Zn2 O3 97.96(7) . . ?
O5 Zn2 O3 96.00(7) . . ?
O1 Zn2 N4 94.40(7) . . ?
O5 Zn2 N4 93.23(7) . . ?
O3 Zn2 N4 163.90(7) . . ?
O1 Zn2 N6 101.07(7) . . ?
O5 Zn2 N6 163.15(7) . . ?
O3 Zn2 N6 87.80(7) . . ?
N4 Zn2 N6 79.70(7) . . ?
O1 Zn2 N5 172.74(7) . . ?
O5 Zn2 N5 85.17(7) . . ?
O3 Zn2 N5 89.27(7) . . ?
N4 Zn2 N5 78.37(7) . . ?
N6 Zn2 N5 78.45(8) . . ?
C1 O2 Zn1 133.25(16) . . ?
C26 N2 C32 110.8(2) . . ?
C26 N2 C27 112.5(2) . . ?
C32 N2 C27 110.4(2) . . ?
C26 N2 Zn1 102.14(16) . . ?
C32 N2 Zn1 109.94(16) . . ?
C27 N2 Zn1 110.80(16) . . ?
C3 C2 C1 115.1(2) . . ?
C1 O3 Zn2 129.86(16) . . ?
C33 N3 C28 110.3(2) . . ?
C33 N3 C29 110.5(2) . . ?
C28 N3 C29 111.9(2) . . ?
C33 N3 Zn1 110.74(15) . . ?
C28 N3 Zn1 103.21(15) . . ?
C29 N3 Zn1 109.98(14) . . ?
C4 C3 C12 117.3(3) . . ?
C4 C3 C2 123.2(3) . . ?
C12 C3 C2 119.5(3) . . ?
C13 O4 Zn1 131.07(16) . . ?
C39 N4 C40 110.1(2) . . ?
C39 N4 C34 112.55(19) . . ?
C40 N4 C34 110.05(19) . . ?
C39 N4 Zn2 102.38(14) . . ?
C40 N4 Zn2 109.77(15) . . ?
C34 N4 Zn2 111.79(15) . . ?
C3 C4 C5 122.4(3) . . ?
C13 O5 Zn2 133.11(15) . . ?
C36 N5 C41 111.0(2) . . ?
C36 N5 C35 112.1(2) . . ?
C41 N5 C35 109.6(2) . . ?
C36 N5 Zn2 109.83(16) . . ?
C41 N5 Zn2 111.60(15) . . ?
C35 N5 Zn2 102.38(14) . . ?
C6 C5 C10 119.4(3) . . ?
C6 C5 C4 122.8(3) . . ?
C10 C5 C4 117.8(3) . . ?
C37 N6 C42 109.7(2) . . ?
C37 N6 C38 112.1(2) . . ?
C42 N6 C38 110.5(2) . . ?
C37 N6 Zn2 104.10(15) . . ?
C42 N6 Zn2 110.99(16) . . ?
C38 N6 Zn2 109.24(15) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 120.5(3) . . ?
C9 C8 C7 122.0(3) . . ?
C8 C9 C10 119.6(3) . . ?
C11 C10 C5 119.9(3) . . ?
C11 C10 C9 122.6(3) . . ?
C5 C10 C9 117.5(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C3 122.6(3) . . ?
O5 C13 O4 127.0(2) . . ?
O5 C13 C14 117.0(2) . . ?
O4 C13 C14 116.0(2) . . ?
C15 C14 C13 113.9(2) . . ?
C16 C15 C24 118.4(2) . . ?
C16 C15 C14 121.5(3) . . ?
C24 C15 C14 119.9(3) . . ?
C15 C16 C17 122.1(3) . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 C16 118.8(2) . . ?
C18 C17 C16 122.5(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 121.1(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 120.5(3) . . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 C17 118.5(2) . . ?
C21 C22 C17 118.9(2) . . ?
C24 C23 C22 120.7(2) . . ?
C23 C24 C15 121.4(3) . . ?
N1 C25 C26 111.8(2) . . ?
N2 C26 C25 112.6(2) . . ?
N2 C27 C28 111.0(2) . . ?
N3 C28 C27 111.9(2) . . ?
N3 C29 C30 112.2(2) . . ?
N1 C30 C29 112.4(2) . . ?
N4 C34 C35 111.3(2) . . ?
N5 C35 C34 112.0(2) . . ?
N5 C36 C37 111.8(2) . . ?
N6 C37 C36 113.2(2) . . ?
N6 C38 C39 111.7(2) . . ?
N4 C39 C38 112.1(2) . . ?
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 O1 2.0011(16) . ?
Zn1 O4 2.0933(17) . ?
Zn1 O2 2.1145(18) . ?
Zn1 N2 2.245(2) . ?
Zn1 N3 2.250(2) . ?
Zn1 N1 2.260(2) . ?
O1 Zn2 2.0025(16) . ?
N1 C30 1.478(3) . ?
N1 C25 1.483(4) . ?
N1 C31 1.483(3) . ?
C1 O2 1.248(3) . ?
C1 O3 1.259(3) . ?
C1 C2 1.528(4) . ?
Cl1 O8 1.423(2) . ?
Cl1 O7 1.425(2) . ?
Cl1 O9 1.431(2) . ?
Cl1 O6 1.448(2) . ?
Zn2 O5 2.0654(16) . ?
Zn2 O3 2.1153(17) . ?
Zn2 N4 2.235(2) . ?
Zn2 N6 2.252(2) . ?
Zn2 N5 2.296(2) . ?
N2 C26 1.475(4) . ?
N2 C32 1.484(3) . ?
N2 C27 1.486(3) . ?
C2 C3 1.515(4) . ?
N3 C33 1.478(3) . ?
N3 C28 1.484(3) . ?
N3 C29 1.488(3) . ?
C3 C4 1.375(4) . ?
C3 C12 1.413(4) . ?
O4 C13 1.250(3) . ?
N4 C39 1.478(3) . ?
N4 C40 1.479(3) . ?
N4 C34 1.484(3) . ?
C4 C5 1.426(4) . ?
O5 C13 1.250(3) . ?
N5 C36 1.477(3) . ?
N5 C41 1.478(3) . ?
N5 C35 1.487(3) . ?
C5 C6 1.410(4) . ?
C5 C10 1.422(4) . ?
N6 C37 1.466(4) . ?
N6 C42 1.480(3) . ?
N6 C38 1.498(3) . ?
C6 C7 1.362(4) . ?
C7 C8 1.379(5) . ?
C8 C9 1.354(4) . ?
C9 C10 1.456(4) . ?
C10 C11 1.395(4) . ?
O10 C43 1.433(4) . ?
C11 C12 1.369(4) . ?
C13 C14 1.533(4) . ?
C14 C15 1.510(4) . ?
C15 C16 1.356(4) . ?
C15 C24 1.424(4) . ?
C16 C17 1.424(4) . ?
C17 C22 1.419(4) . ?
C17 C18 1.423(4) . ?
C18 C19 1.355(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.362(4) . ?
C21 C22 1.419(4) . ?
C22 C23 1.416(4) . ?
C23 C24 1.365(4) . ?
C25 C26 1.510(4) . ?
C27 C28 1.521(4) . ?
C29 C30 1.523(4) . ?
C34 C35 1.516(4) . ?
C36 C37 1.519(4) . ?
C38 C39 1.527(4) . ?
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
O4 Zn1 O1 Zn2 47.54(9) . . . . ?
O2 Zn1 O1 Zn2 -49.16(9) . . . . ?
N2 Zn1 O1 Zn2 140.45(9) . . . . ?
N3 Zn1 O1 Zn2 167.0(9) . . . . ?
N1 Zn1 O1 Zn2 -139.41(9) . . . . ?
O1 Zn1 N1 C30 152.32(15) . . . . ?
O4 Zn1 N1 C30 -53.4(3) . . . . ?
O2 Zn1 N1 C30 57.55(15) . . . . ?
N2 Zn1 N1 C30 -111.67(16) . . . . ?
N3 Zn1 N1 C30 -31.03(15) . . . . ?
O1 Zn1 N1 C25 -87.22(16) . . . . ?
O4 Zn1 N1 C25 67.1(3) . . . . ?
O2 Zn1 N1 C25 178.01(16) . . . . ?
N2 Zn1 N1 C25 8.78(16) . . . . ?
N3 Zn1 N1 C25 89.43(16) . . . . ?
O1 Zn1 N1 C31 36.04(19) . . . . ?
O4 Zn1 N1 C31 -169.7(2) . . . . ?
O2 Zn1 N1 C31 -58.73(18) . . . . ?
N2 Zn1 N1 C31 132.04(19) . . . . ?
N3 Zn1 N1 C31 -147.31(19) . . . . ?
Zn1 O1 Zn2 O5 -50.31(9) . . . . ?
Zn1 O1 Zn2 O3 46.42(9) . . . . ?
Zn1 O1 Zn2 N4 -143.93(9) . . . . ?
Zn1 O1 Zn2 N6 135.72(9) . . . . ?
Zn1 O1 Zn2 N5 -138.8(5) . . . . ?
O3 C1 O2 Zn1 6.1(4) . . . . ?
C2 C1 O2 Zn1 -173.75(19) . . . . ?
O1 Zn1 O2 C1 26.2(2) . . . . ?
O4 Zn1 O2 C1 -70.7(2) . . . . ?
N2 Zn1 O2 C1 167.8(3) . . . . ?
N3 Zn1 O2 C1 -156.3(2) . . . . ?
N1 Zn1 O2 C1 124.3(2) . . . . ?
O1 Zn1 N2 C26 64.72(16) . . . . ?
O4 Zn1 N2 C26 161.37(16) . . . . ?
O2 Zn1 N2 C26 -76.7(3) . . . . ?
N3 Zn1 N2 C26 -113.42(16) . . . . ?
N1 Zn1 N2 C26 -32.27(16) . . . . ?
O1 Zn1 N2 C32 -52.92(19) . . . . ?
O4 Zn1 N2 C32 43.73(19) . . . . ?
O2 Zn1 N2 C32 165.7(3) . . . . ?
N3 Zn1 N2 C32 128.94(19) . . . . ?
N1 Zn1 N2 C32 -149.91(19) . . . . ?
O1 Zn1 N2 C27 -175.21(17) . . . . ?
O4 Zn1 N2 C27 -78.56(18) . . . . ?
O2 Zn1 N2 C27 43.4(4) . . . . ?
N3 Zn1 N2 C27 6.65(17) . . . . ?
N1 Zn1 N2 C27 87.80(18) . . . . ?
O2 C1 C2 C3 -8.1(4) . . . . ?
O3 C1 C2 C3 172.1(2) . . . . ?
O2 C1 O3 Zn2 -13.4(4) . . . . ?
C2 C1 O3 Zn2 166.46(18) . . . . ?
O1 Zn2 O3 C1 -14.1(2) . . . . ?
O5 Zn2 O3 C1 81.5(2) . . . . ?
N4 Zn2 O3 C1 -153.9(3) . . . . ?
N6 Zn2 O3 C1 -115.0(2) . . . . ?
N5 Zn2 O3 C1 166.6(2) . . . . ?
O1 Zn1 N3 C33 -175.7(9) . . . . ?
O4 Zn1 N3 C33 -55.91(17) . . . . ?
O2 Zn1 N3 C33 40.32(17) . . . . ?
N2 Zn1 N3 C33 -148.86(18) . . . . ?
N1 Zn1 N3 C33 130.16(18) . . . . ?
O1 Zn1 N3 C28 -57.7(10) . . . . ?
O4 Zn1 N3 C28 62.12(16) . . . . ?
O2 Zn1 N3 C28 158.35(16) . . . . ?
N2 Zn1 N3 C28 -30.83(16) . . . . ?
N1 Zn1 N3 C28 -111.81(16) . . . . ?
O1 Zn1 N3 C29 61.9(10) . . . . ?
O4 Zn1 N3 C29 -178.36(17) . . . . ?
O2 Zn1 N3 C29 -82.12(16) . . . . ?
N2 Zn1 N3 C29 88.69(17) . . . . ?
N1 Zn1 N3 C29 7.71(16) . . . . ?
C1 C2 C3 C4 -102.1(3) . . . . ?
C1 C2 C3 C12 75.7(3) . . . . ?
O1 Zn1 O4 C13 -17.4(2) . . . . ?
O2 Zn1 O4 C13 78.1(2) . . . . ?
N2 Zn1 O4 C13 -115.1(2) . . . . ?
N3 Zn1 O4 C13 166.2(2) . . . . ?
N1 Zn1 O4 C13 -171.8(3) . . . . ?
O1 Zn2 N4 C39 -67.12(15) . . . . ?
O5 Zn2 N4 C39 -162.07(14) . . . . ?
O3 Zn2 N4 C39 73.0(3) . . . . ?
N6 Zn2 N4 C39 33.35(15) . . . . ?
N5 Zn2 N4 C39 113.54(15) . . . . ?
O1 Zn2 N4 C40 49.76(17) . . . . ?
O5 Zn2 N4 C40 -45.19(17) . . . . ?
O3 Zn2 N4 C40 -170.1(2) . . . . ?
N6 Zn2 N4 C40 150.23(17) . . . . ?
N5 Zn2 N4 C40 -129.58(17) . . . . ?
O1 Zn2 N4 C34 172.18(15) . . . . ?
O5 Zn2 N4 C34 77.23(15) . . . . ?
O3 Zn2 N4 C34 -47.7(3) . . . . ?
N6 Zn2 N4 C34 -87.35(16) . . . . ?
N5 Zn2 N4 C34 -7.16(15) . . . . ?
C12 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 176.0(2) . . . . ?
O1 Zn2 O5 C13 27.6(2) . . . . ?
O3 Zn2 O5 C13 -70.9(2) . . . . ?
N4 Zn2 O5 C13 122.3(2) . . . . ?
N6 Zn2 O5 C13 -173.2(2) . . . . ?
N5 Zn2 O5 C13 -159.6(2) . . . . ?
O1 Zn2 N5 C36 -93.5(6) . . . . ?
O5 Zn2 N5 C36 177.41(17) . . . . ?
O3 Zn2 N5 C36 81.33(16) . . . . ?
N4 Zn2 N5 C36 -88.28(16) . . . . ?
N6 Zn2 N5 C36 -6.57(16) . . . . ?
O1 Zn2 N5 C41 142.9(5) . . . . ?
O5 Zn2 N5 C41 53.83(18) . . . . ?
O3 Zn2 N5 C41 -42.25(18) . . . . ?
N4 Zn2 N5 C41 148.14(18) . . . . ?
N6 Zn2 N5 C41 -130.15(18) . . . . ?
O1 Zn2 N5 C35 25.7(6) . . . . ?
O5 Zn2 N5 C35 -63.36(15) . . . . ?
O3 Zn2 N5 C35 -159.44(15) . . . . ?
N4 Zn2 N5 C35 30.95(15) . . . . ?
N6 Zn2 N5 C35 112.66(16) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C3 C4 C5 C10 -0.1(4) . . . . ?
O1 Zn2 N6 C37 -157.43(15) . . . . ?
O5 Zn2 N6 C37 43.8(3) . . . . ?
O3 Zn2 N6 C37 -59.74(16) . . . . ?
N4 Zn2 N6 C37 110.06(16) . . . . ?
N5 Zn2 N6 C37 29.96(15) . . . . ?
O1 Zn2 N6 C42 -39.48(18) . . . . ?
O5 Zn2 N6 C42 161.7(2) . . . . ?
O3 Zn2 N6 C42 58.20(18) . . . . ?
N4 Zn2 N6 C42 -132.00(18) . . . . ?
N5 Zn2 N6 C42 147.91(19) . . . . ?
O1 Zn2 N6 C38 82.62(17) . . . . ?
O5 Zn2 N6 C38 -76.2(3) . . . . ?
O3 Zn2 N6 C38 -179.70(16) . . . . ?
N4 Zn2 N6 C38 -9.89(16) . . . . ?
N5 Zn2 N6 C38 -89.99(17) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C6 C5 C10 C11 -178.9(3) . . . . ?
C4 C5 C10 C11 2.5(4) . . . . ?
C6 C5 C10 C9 1.5(4) . . . . ?
C4 C5 C10 C9 -177.2(2) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C5 C10 C11 C12 -2.8(4) . . . . ?
C9 C10 C11 C12 176.8(3) . . . . ?
C10 C11 C12 C3 0.8(4) . . . . ?
C4 C3 C12 C11 1.5(4) . . . . ?
C2 C3 C12 C11 -176.5(3) . . . . ?
Zn2 O5 C13 O4 2.4(4) . . . . ?
Zn2 O5 C13 C14 -179.38(17) . . . . ?
Zn1 O4 C13 O5 -8.7(4) . . . . ?
Zn1 O4 C13 C14 172.99(18) . . . . ?
O5 C13 C14 C15 4.2(4) . . . . ?
O4 C13 C14 C15 -177.4(2) . . . . ?
C13 C14 C15 C16 -98.2(3) . . . . ?
C13 C14 C15 C24 77.8(3) . . . . ?
C24 C15 C16 C17 -3.4(4) . . . . ?
C14 C15 C16 C17 172.6(2) . . . . ?
C15 C16 C17 C22 2.6(4) . . . . ?
C15 C16 C17 C18 -175.9(3) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 178.2(3) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 -177.8(2) . . . . ?
C20 C21 C22 C17 2.0(4) . . . . ?
C18 C17 C22 C23 178.2(2) . . . . ?
C16 C17 C22 C23 -0.4(4) . . . . ?
C18 C17 C22 C21 -1.6(4) . . . . ?
C16 C17 C22 C21 179.9(2) . . . . ?
C21 C22 C23 C24 178.8(2) . . . . ?
C17 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C15 0.2(4) . . . . ?
C16 C15 C24 C23 2.0(4) . . . . ?
C14 C15 C24 C23 -174.1(2) . . . . ?
C30 N1 C25 C26 131.1(2) . . . . ?
C31 N1 C25 C26 -106.8(3) . . . . ?
Zn1 N1 C25 C26 17.1(3) . . . . ?
C32 N2 C26 C25 170.8(2) . . . . ?
C27 N2 C26 C25 -65.1(3) . . . . ?
Zn1 N2 C26 C25 53.8(2) . . . . ?
N1 C25 C26 N2 -50.1(3) . . . . ?
C26 N2 C27 C28 132.9(2) . . . . ?
C32 N2 C27 C28 -102.8(3) . . . . ?
Zn1 N2 C27 C28 19.3(3) . . . . ?
C33 N3 C28 C27 170.9(2) . . . . ?
C29 N3 C28 C27 -65.6(3) . . . . ?
Zn1 N3 C28 C27 52.6(2) . . . . ?
N2 C27 C28 N3 -50.2(3) . . . . ?
C33 N3 C29 C30 -105.0(2) . . . . ?
C28 N3 C29 C30 131.6(2) . . . . ?
Zn1 N3 C29 C30 17.5(3) . . . . ?
C25 N1 C30 C29 -66.2(3) . . . . ?
C31 N1 C30 C29 170.4(2) . . . . ?
Zn1 N1 C30 C29 51.7(2) . . . . ?
N3 C29 C30 N1 -48.9(3) . . . . ?
C39 N4 C34 C35 -133.3(2) . . . . ?
C40 N4 C34 C35 103.5(2) . . . . ?
Zn2 N4 C34 C35 -18.7(2) . . . . ?
C36 N5 C35 C34 65.2(3) . . . . ?
C41 N5 C35 C34 -171.1(2) . . . . ?
Zn2 N5 C35 C34 -52.5(2) . . . . ?
N4 C34 C35 N5 50.2(3) . . . . ?
C41 N5 C36 C37 105.7(3) . . . . ?
C35 N5 C36 C37 -131.3(2) . . . . ?
Zn2 N5 C36 C37 -18.2(3) . . . . ?
C42 N6 C37 C36 -170.4(2) . . . . ?
C38 N6 C37 C36 66.5(3) . . . . ?
Zn2 N6 C37 C36 -51.5(2) . . . . ?
N5 C36 C37 N6 48.9(3) . . . . ?
C37 N6 C38 C39 -130.7(2) . . . . ?
C42 N6 C38 C39 106.6(2) . . . . ?
Zn2 N6 C38 C39 -15.8(2) . . . . ?
C40 N4 C39 C38 -170.7(2) . . . . ?
C34 N4 C39 C38 66.2(3) . . . . ?
Zn2 N4 C39 C38 -54.0(2) . . . . ?
N6 C38 C39 N4 49.1(3) . . . . ?
