#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307642.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_4307642
loop_
_publ_author_name
'Frank B. Johansson'
'Andrew D. Bond'
'Christine J. McKenzie'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6650 2545'
_publ_section_title
;
Functional Tetrametallic Linker Modules for Coordination Polymers and
Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2236
_journal_paper_doi               10.1021/ic062131s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 C70 H71 N15 O3 Zn4 6+, 6(Cl O4 -), 2(C2 H3 N) 
;
_chemical_formula_sum            'C74 H77 Cl6 N17 O27 Zn4'
_chemical_formula_weight         2110.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.661(1)
_cell_angle_beta                 100.107(1)
_cell_angle_gamma                102.150(1)
_cell_formula_units_Z            1
_cell_length_a                   10.8272(7)
_cell_length_b                   11.1926(7)
_cell_length_c                   18.8464(11)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.25
_cell_volume                     2147.8(2)
_computing_cell_refinement       'SAINT v.5.0 (Bruker AXS, 2001)'
_computing_data_collection       'SMART v.5.0 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT v.5.0 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Thin slice ω 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13612
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.03 (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0981P)²+2.5239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                5871
_reflns_number_total             8712
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062131ssi20061110_025004_3.cif
_cod_data_source_block           2
_cod_database_code               4307642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47672(6) 0.91204(6) 0.23551(3) 0.03266(19) Uani 1 1 d . . .
Zn2 Zn 0.82802(6) 0.90901(5) 0.26351(3) 0.02851(18) Uani 1 1 d . . .
N1 N 0.8414(4) 0.8916(4) 0.3716(2) 0.0329(10) Uani 1 1 d . A .
N2 N 0.8477(4) 0.7177(4) 0.2529(2) 0.0267(9) Uani 1 1 d . A .
N3 N 0.8837(4) 0.8837(4) 0.1625(2) 0.0307(10) Uani 1 1 d . A .
N4 N 0.5044(4) 1.1020(4) 0.2405(3) 0.0374(11) Uani 1 1 d . A .
N5 N 0.3918(4) 0.9096(4) 0.1216(2) 0.0319(10) Uani 1 1 d . A .
N6 N 0.3459(4) 0.7358(5) 0.2091(3) 0.0389(11) Uani 1 1 d . A .
O1 O 0.6350(3) 0.8566(3) 0.21460(18) 0.0277(8) Uani 1 1 d . A .
C1 C 0.8200(5) 0.9740(6) 0.4270(3) 0.0401(14) Uani 1 1 d . . .
H1 H 0.7938 1.0458 0.4159 0.048 Uiso 1 1 calc R A .
C2 C 0.8345(6) 0.9582(7) 0.4980(3) 0.0497(16) Uani 1 1 d . A .
H2 H 0.8192 1.0181 0.5353 0.060 Uiso 1 1 calc R . .
C3 C 0.8722(7) 0.8530(7) 0.5147(3) 0.0554(18) Uani 1 1 d . . .
H3 H 0.8842 0.8404 0.5638 0.066 Uiso 1 1 calc R A .
C4 C 0.8918(7) 0.7669(7) 0.4584(3) 0.0497(16) Uani 1 1 d . A .
H4 H 0.9151 0.6932 0.4683 0.060 Uiso 1 1 calc R . .
C5 C 0.8773(5) 0.7891(5) 0.3877(3) 0.0343(12) Uani 1 1 d . . .
C6 C 0.9118(5) 0.7060(5) 0.3262(3) 0.0319(12) Uani 1 1 d . A .
H6A H 1.0068 0.7286 0.3310 0.038 Uiso 1 1 calc R . .
H6B H 0.8859 0.6179 0.3308 0.038 Uiso 1 1 calc R . .
C7 C 0.8739(5) 0.9600(5) 0.1161(3) 0.0380(13) Uani 1 1 d . . .
H7 H 0.8603 1.0398 0.1336 0.046 Uiso 1 1 calc R A .
C8 C 0.8826(6) 0.9279(6) 0.0437(3) 0.0477(16) Uani 1 1 d . A .
H8 H 0.8741 0.9839 0.0116 0.057 Uiso 1 1 calc R . .
C9 C 0.9040(6) 0.8123(7) 0.0190(3) 0.0490(16) Uani 1 1 d . . .
H9 H 0.9117 0.7881 -0.0305 0.059 Uiso 1 1 calc R A .
C10 C 0.9140(6) 0.7326(6) 0.0668(3) 0.0413(14) Uani 1 1 d . A .
H10 H 0.9272 0.6521 0.0505 0.050 Uiso 1 1 calc R . .
C11 C 0.9044(5) 0.7716(5) 0.1391(3) 0.0302(12) Uani 1 1 d . . .
C12 C 0.9218(5) 0.6923(5) 0.1957(3) 0.0313(12) Uani 1 1 d . A .
H12A H 0.8924 0.6027 0.1709 0.038 Uiso 1 1 calc R . .
H12B H 1.0148 0.7099 0.2192 0.038 Uiso 1 1 calc R . .
C13 C 0.7145(5) 0.6344(5) 0.2319(3) 0.0297(11) Uani 1 1 d . . .
H13A H 0.6680 0.6541 0.2715 0.036 Uiso 1 1 calc R A .
H13B H 0.7202 0.5466 0.2280 0.036 Uiso 1 1 calc R . .
C14 C 0.6370(5) 0.6472(5) 0.1595(3) 0.0253(11) Uani 1 1 d . A .
C15 C 0.5971(5) 0.5476(5) 0.0990(3) 0.0258(10) Uani 1 1 d . . .
H15 H 0.6216 0.4721 0.1033 0.031 Uiso 1 1 calc R A .
C16 C 0.5220(5) 0.5544(4) 0.0318(3) 0.0256(11) Uani 1 1 d . . .
C17 C 0.4949(5) 0.6694(5) 0.0275(3) 0.0253(10) Uani 1 1 d . . .
H17 H 0.4487 0.6791 -0.0181 0.030 Uiso 1 1 calc R A .
C18 C 0.5329(5) 0.7710(5) 0.0874(3) 0.0257(10) Uani 1 1 d . A .
C19 C 0.6020(5) 0.7592(5) 0.1544(3) 0.0256(11) Uani 1 1 d . . .
C20 C 0.4955(5) 0.8909(5) 0.0808(3) 0.0303(11) Uani 1 1 d . . .
H20A H 0.5726 0.9618 0.1006 0.036 Uiso 1 1 calc R A .
H20B H 0.4643 0.8900 0.0280 0.036 Uiso 1 1 calc R . .
C21 C 0.3635(6) 1.0312(5) 0.1190(3) 0.0398(14) Uani 1 1 d . . .
H21A H 0.2710 1.0240 0.1196 0.048 Uiso 1 1 calc R A .
H21B H 0.3777 1.0534 0.0719 0.048 Uiso 1 1 calc R . .
C22 C 0.4438(5) 1.1343(5) 0.1812(3) 0.0372(13) Uani 1 1 d . A .
C23 C 0.4456(7) 1.2582(6) 0.1794(4) 0.0501(16) Uani 1 1 d . . .
H23 H 0.4036 1.2805 0.1367 0.060 Uiso 1 1 calc R A .
C24 C 0.5109(8) 1.3483(6) 0.2423(5) 0.068(2) Uani 1 1 d . A .
H24 H 0.5104 1.4334 0.2436 0.082 Uiso 1 1 calc R . .
C25 C 0.5757(7) 1.3164(7) 0.3022(5) 0.064(2) Uani 1 1 d . . .
H25 H 0.6237 1.3787 0.3443 0.077 Uiso 1 1 calc R A .
C26 C 0.5701(6) 1.1925(6) 0.3005(4) 0.0517(17) Uani 1 1 d . A .
H26 H 0.6135 1.1694 0.3424 0.062 Uiso 1 1 calc R . .
C27 C 0.2755(5) 0.8048(5) 0.0961(3) 0.0383(13) Uani 1 1 d . . .
H27A H 0.2691 0.7677 0.0436 0.046 Uiso 1 1 calc R A .
H27B H 0.1981 0.8375 0.0991 0.046 Uiso 1 1 calc R . .
C28 C 0.2752(5) 0.7039(6) 0.1398(3) 0.0385(13) Uani 1 1 d . A .
C29 C 0.1967(7) 0.5834(6) 0.1120(4) 0.0573(18) Uani 1 1 d . . .
H29 H 0.1491 0.5606 0.0623 0.069 Uiso 1 1 calc R A .
C30 C 0.1882(8) 0.4986(8) 0.1557(5) 0.069(2) Uani 1 1 d . A .
H30 H 0.1341 0.4165 0.1373 0.083 Uiso 1 1 calc R . .
C31 C 0.2589(8) 0.5338(8) 0.2266(5) 0.075(2) Uani 1 1 d . . .
H31 H 0.2537 0.4765 0.2586 0.090 Uiso 1 1 calc R A .
C32 C 0.3382(7) 0.6533(7) 0.2516(4) 0.0592(19) Uani 1 1 d . A .
H32 H 0.3884 0.6767 0.3007 0.071 Uiso 1 1 calc R . .
O2 O 0.5092(5) 0.9266(6) 0.3481(3) 0.0600(15) Uani 0.50 1 d P A .
H1O H 0.4599 0.8705 0.3671 0.090 Uiso 0.50 1 d PR A .
H2O H 0.5248 1.0026 0.3775 0.090 Uiso 0.50 1 d PR A .
N7 N 0.5092(5) 0.9266(6) 0.3481(3) 0.0600(15) Uani 0.50 1 d P A 1
C71 C 0.5059(13) 0.9352(14) 0.4079(7) 0.051(3) Uani 0.50 1 d P A 1
C72 C 0.491(3) 0.940(3) 0.4847(9) 0.133(15) Uani 0.50 1 d PU A 1
H71 H 0.5694 0.9271 0.5144 0.199 Uiso 0.50 1 calc PR A 1
H72 H 0.4162 0.8738 0.4855 0.199 Uiso 0.50 1 calc PR A 1
H73 H 0.4782 1.0215 0.5053 0.199 Uiso 0.50 1 calc PR A 1
N8 N 0.8564(5) 1.1011(4) 0.2859(3) 0.0371(11) Uani 1 1 d . A .
C81 C 0.9075(6) 1.2045(6) 0.3077(3) 0.0435(14) Uani 1 1 d . . .
C82 C 0.9720(10) 1.3357(7) 0.3366(5) 0.088(3) Uani 1 1 d . A .
H81 H 0.9688 1.3584 0.3887 0.132 Uiso 1 1 calc R . .
H82 H 0.9283 1.3870 0.3086 0.132 Uiso 1 1 calc R . .
H83 H 1.0625 1.3504 0.3321 0.132 Uiso 1 1 calc R . .
Cl1 Cl 0.83604(15) 0.30275(13) 0.12067(8) 0.0416(4) Uani 1 1 d . . .
O11 O 0.8536(6) 0.3878(5) 0.0733(3) 0.0729(17) Uani 1 1 d . . .
O12 O 0.9482(5) 0.2595(5) 0.1407(4) 0.0741(16) Uani 1 1 d . . .
O13 O 0.8122(8) 0.3674(6) 0.1857(3) 0.101(2) Uani 1 1 d . . .
O14 O 0.7290(5) 0.1996(5) 0.0870(3) 0.088(2) Uani 1 1 d . . .
Cl2 Cl 0.19085(14) 0.02724(15) 0.29362(8) 0.0442(4) Uani 1 1 d . . .
O21 O 0.2184(5) -0.0579(6) 0.2382(3) 0.0784(18) Uani 1 1 d . . .
O22 O 0.1724(7) 0.1327(7) 0.2698(5) 0.131(3) Uani 1 1 d . . .
O23 O 0.2992(5) 0.0588(7) 0.3554(3) 0.090(2) Uani 1 1 d . . .
O24 O 0.0769(4) -0.0318(4) 0.3154(2) 0.0493(11) Uani 1 1 d . . .
Cl3 Cl 0.2195(3) 0.6577(3) 0.48060(18) 0.1231(12) Uani 0.50 1 d PD B 1
O31 O 0.2218(19) 0.7373(16) 0.5467(7) 0.191(3) Uiso 0.50 1 d PD B 1
O32 O 0.0962(12) 0.5823(16) 0.4524(10) 0.191(3) Uiso 0.50 1 d PD B 1
O33 O 0.3147(15) 0.5978(17) 0.4875(10) 0.191(3) Uiso 0.50 1 d PD B 1
O34 O 0.2415(19) 0.7404(16) 0.4305(9) 0.191(3) Uiso 0.50 1 d PD B 1
Cl3A Cl 0.2195(3) 0.6577(3) 0.48060(18) 0.1231(12) Uani 0.50 1 d PD C 2
O35 O 0.1693(18) 0.6248(18) 0.4099(6) 0.191(3) Uiso 0.50 1 d PD C 2
O37 O 0.217(2) 0.5469(13) 0.5119(10) 0.191(3) Uiso 0.50 1 d PD C 2
O36 O 0.3520(11) 0.7209(17) 0.5007(10) 0.191(3) Uiso 0.50 1 d PD C 2
O38 O 0.1596(17) 0.7308(16) 0.5239(9) 0.191(3) Uiso 0.50 1 d PD C 2
N9 N 0.4307(14) 0.3869(14) 0.6090(8) 0.079(3) Uiso 0.50 1 d PD D 1
C91 C 0.4056(19) 0.3676(19) 0.5458(9) 0.079(3) Uiso 0.50 1 d PD D 1
C92 C 0.380(2) 0.353(2) 0.4629(9) 0.079(3) Uiso 0.50 1 d PD D 1
H92A H 0.2994 0.3756 0.4454 0.118 Uiso 0.50 1 d PR D 1
H92B H 0.3746 0.2669 0.4390 0.118 Uiso 0.50 1 d PR D 1
H92C H 0.4523 0.4097 0.4508 0.118 Uiso 0.50 1 d PR D 1
N10 N 0.448(2) 0.280(2) 0.5931(12) 0.126(5) Uiso 0.50 1 d PD E 2
C101 C 0.424(3) 0.305(3) 0.5351(13) 0.126(5) Uiso 0.50 1 d PD E 2
C102 C 0.421(3) 0.346(3) 0.4622(13) 0.126(5) Uiso 0.50 1 d PD E 2
H10A H 0.5048 0.3509 0.4478 0.188 Uiso 0.50 1 d PR E 2
H10B H 0.4020 0.4284 0.4668 0.188 Uiso 0.50 1 d PR E 2
H10C H 0.3532 0.2848 0.4245 0.188 Uiso 0.50 1 d PR E 2
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'
Cl Cl 0.1484 0.1585 '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'
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 O2 100.10(17) . . ?
O1 Zn1 N4 109.98(16) . . ?
O2 Zn1 N4 95.3(2) . . ?
O1 Zn1 N6 98.30(17) . . ?
O2 Zn1 N6 95.4(2) . . ?
N4 Zn1 N6 147.38(19) . . ?
O1 Zn1 N5 96.11(15) . . ?
O2 Zn1 N5 163.76(19) . . ?
N4 Zn1 N5 80.14(18) . . ?
N6 Zn1 N5 81.05(18) . . ?
O1 Zn2 N1 106.45(16) . . ?
O1 Zn2 N8 99.95(16) . . ?
N1 Zn2 N8 95.54(19) . . ?
O1 Zn2 N3 92.96(15) . . ?
N1 Zn2 N3 152.94(18) . . ?
N8 Zn2 N3 99.55(18) . . ?
O1 Zn2 N2 93.99(14) . . ?
N1 Zn2 N2 80.10(17) . . ?
N8 Zn2 N2 166.06(17) . . ?
N3 Zn2 N2 79.88(16) . . ?
C5 N1 C1 118.3(5) . . ?
C5 N1 Zn2 115.6(4) . . ?
C1 N1 Zn2 126.1(4) . . ?
C6 N2 C12 113.0(4) . . ?
C6 N2 C13 109.3(4) . . ?
C12 N2 C13 111.3(4) . . ?
C6 N2 Zn2 107.0(3) . . ?
C12 N2 Zn2 108.9(3) . . ?
C13 N2 Zn2 107.1(3) . . ?
C7 N3 C11 119.5(5) . . ?
C7 N3 Zn2 123.5(4) . . ?
C11 N3 Zn2 115.5(3) . . ?
C22 N4 C26 119.2(5) . . ?
C22 N4 Zn1 115.7(4) . . ?
C26 N4 Zn1 124.9(5) . . ?
C21 N5 C27 112.9(4) . . ?
C21 N5 C20 110.9(4) . . ?
C27 N5 C20 111.8(4) . . ?
C21 N5 Zn1 107.9(3) . . ?
C27 N5 Zn1 108.4(3) . . ?
C20 N5 Zn1 104.4(3) . . ?
C32 N6 C28 119.6(6) . . ?
C32 N6 Zn1 125.6(5) . . ?
C28 N6 Zn1 114.4(4) . . ?
C19 O1 Zn1 110.8(3) . . ?
C19 O1 Zn2 114.3(3) . . ?
Zn1 O1 Zn2 134.90(17) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.5(6) . . ?
N1 C5 C6 116.5(5) . . ?
C4 C5 C6 121.7(5) . . ?
N2 C6 C5 111.9(4) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 122.5(6) . . ?
N3 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N3 C11 C10 121.2(5) . . ?
N3 C11 C12 116.8(4) . . ?
C10 C11 C12 121.9(5) . . ?
N2 C12 C11 111.2(4) . . ?
N2 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 113.2(4) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 119.6(4) . . ?
C15 C14 C13 120.8(4) . . ?
C19 C14 C13 119.6(4) . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 116.2(4) . . ?
C17 C16 C16 122.2(6) . 2_665 ?
C15 C16 C16 121.5(6) . 2_665 ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 C20 120.0(4) . . ?
C17 C18 C20 120.4(4) . . ?
O1 C19 C18 120.2(4) . . ?
O1 C19 C14 120.5(4) . . ?
C18 C19 C14 119.3(4) . . ?
N5 C20 C18 111.9(4) . . ?
N5 C20 H20A 109.2 . . ?
C18 C20 H20A 109.2 . . ?
N5 C20 H20B 109.2 . . ?
C18 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 C22 113.9(5) . . ?
N5 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N5 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C23 121.8(6) . . ?
N4 C22 C21 117.4(5) . . ?
C23 C22 C21 120.6(5) . . ?
C24 C23 C22 117.6(7) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.6(7) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 121.9(7) . . ?
N4 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N5 C27 C28 113.5(4) . . ?
N5 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N5 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 C29 120.4(6) . . ?
N6 C28 C27 117.8(5) . . ?
C29 C28 C27 121.7(6) . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.6(7) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N6 C32 C31 121.8(7) . . ?
N6 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
Zn1 O2 H1O 119.9 . . ?
Zn1 O2 H2O 118.7 . . ?
H1O O2 H2O 108.8 . . ?
C72 C71 H1O 125.1 . . ?
C72 C71 H2O 133.5 . . ?
H1O C71 H2O 95.5 . . ?
C71 C72 H71 109.5 . . ?
C71 C72 H72 109.5 . . ?
H71 C72 H72 109.5 . . ?
C71 C72 H73 109.5 . . ?
H71 C72 H73 109.5 . . ?
H72 C72 H73 109.5 . . ?
C81 N8 Zn2 159.6(5) . . ?
N8 C81 C82 179.1(8) . . ?
C81 C82 H81 109.5 . . ?
C81 C82 H82 109.5 . . ?
H81 C82 H82 109.5 . . ?
C81 C82 H83 109.5 . . ?
H81 C82 H83 109.5 . . ?
H82 C82 H83 109.5 . . ?
O13 Cl1 O12 107.6(4) . . ?
O13 Cl1 O11 107.5(4) . . ?
O12 Cl1 O11 111.9(4) . . ?
O13 Cl1 O14 109.5(5) . . ?
O12 Cl1 O14 109.7(4) . . ?
O11 Cl1 O14 110.6(3) . . ?
O22 Cl2 O21 111.5(5) . . ?
O22 Cl2 O24 109.4(4) . . ?
O21 Cl2 O24 109.4(3) . . ?
O22 Cl2 O23 110.4(5) . . ?
O21 Cl2 O23 106.9(4) . . ?
O24 Cl2 O23 109.2(3) . . ?
O33 Cl3 O32 115.6(8) . . ?
O33 Cl3 O31 112.1(8) . . ?
O32 Cl3 O31 109.4(8) . . ?
O33 Cl3 O34 108.9(8) . . ?
O32 Cl3 O34 105.9(7) . . ?
O31 Cl3 O34 104.2(7) . . ?
N9 C91 C92 175(2) . . ?
C91 C92 H92A 109.7 . . ?
C91 C92 H92B 110.3 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 108.4 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N10 C101 C102 168(3) . . ?
C101 C102 H10A 111.1 . . ?
C101 C102 H10B 109.4 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 107.9 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.020(4) . ?
Zn1 O2 2.062(5) . ?
Zn1 N4 2.067(5) . ?
Zn1 N6 2.095(5) . ?
Zn1 N5 2.175(4) . ?
Zn2 O1 2.046(3) . ?
Zn2 N1 2.062(4) . ?
Zn2 N8 2.066(5) . ?
Zn2 N3 2.089(4) . ?
Zn2 N2 2.175(4) . ?
N1 C5 1.349(7) . ?
N1 C1 1.359(7) . ?
N2 C6 1.473(6) . ?
N2 C12 1.479(7) . ?
N2 C13 1.489(6) . ?
N3 C7 1.326(7) . ?
N3 C11 1.336(7) . ?
N4 C22 1.339(7) . ?
N4 C26 1.356(7) . ?
N5 C21 1.463(7) . ?
N5 C27 1.472(7) . ?
N5 C20 1.498(7) . ?
N6 C32 1.320(8) . ?
N6 C28 1.340(7) . ?
O1 C19 1.372(6) . ?
C1 C2 1.364(8) . ?
C1 H1 0.950 . ?
C2 C3 1.390(10) . ?
C2 H2 0.950 . ?
C3 C4 1.387(9) . ?
C3 H3 0.950 . ?
C4 C5 1.384(8) . ?
C4 H4 0.950 . ?
C5 C6 1.512(8) . ?
C6 H6A 0.990 . ?
C6 H6B 0.990 . ?
C7 C8 1.376(8) . ?
C7 H7 0.950 . ?
C8 C9 1.380(9) . ?
C8 H8 0.950 . ?
C9 C10 1.377(9) . ?
C9 H9 0.950 . ?
C10 C11 1.389(7) . ?
C10 H10 0.950 . ?
C11 C12 1.509(7) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C13 C14 1.517(7) . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C14 C15 1.388(7) . ?
C14 C19 1.398(7) . ?
C15 C16 1.403(7) . ?
C15 H15 0.950 . ?
C16 C17 1.391(7) . ?
C16 C16 1.486(9) 2_665 ?
C17 C18 1.396(7) . ?
C17 H17 0.950 . ?
C18 C19 1.391(7) . ?
C18 C20 1.499(7) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C21 C22 1.492(8) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C22 C23 1.389(8) . ?
C23 C24 1.388(10) . ?
C23 H23 0.950 . ?
C24 C25 1.363(11) . ?
C24 H24 0.950 . ?
C25 C26 1.369(10) . ?
C25 H25 0.950 . ?
C26 H26 0.950 . ?
C27 C28 1.506(8) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C28 C29 1.392(9) . ?
C29 C30 1.356(10) . ?
C29 H29 0.950 . ?
C30 C31 1.366(12) . ?
C30 H30 0.950 . ?
C31 C32 1.383(11) . ?
C31 H31 0.950 . ?
C32 H32 0.950 . ?
O2 H1O 0.900 . ?
O2 H2O 0.900 . ?
C71 C72 1.48(2) . ?
C72 H71 0.980 . ?
C72 H72 0.980 . ?
C72 H73 0.980 . ?
N8 C81 1.142(7) . ?
C81 C82 1.452(9) . ?
C82 H81 0.980 . ?
C82 H82 0.980 . ?
C82 H83 0.980 . ?
Cl1 O13 1.409(6) . ?
Cl1 O12 1.415(5) . ?
Cl1 O11 1.417(5) . ?
Cl1 O14 1.418(5) . ?
Cl2 O22 1.371(7) . ?
Cl2 O21 1.409(5) . ?
Cl2 O24 1.432(4) . ?
Cl2 O23 1.436(5) . ?
Cl3 O33 1.342(10) . ?
Cl3 O32 1.380(10) . ?
Cl3 O31 1.398(10) . ?
Cl3 O34 1.444(10) . ?
N9 C91 1.146(16) . ?
C91 C92 1.513(18) . ?
C92 H92A 0.980 . ?
C92 H92B 0.980 . ?
C92 H92C 0.980 . ?
N10 C101 1.170(18) . ?
C101 C102 1.520(19) . ?
C102 H10A 0.980 . ?
C102 H10B 0.980 . ?
C102 H10C 0.980 . ?
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
O1 Zn2 N1 C5 102.3(4) . . . . ?
N8 Zn2 N1 C5 -155.6(4) . . . . ?
N3 Zn2 N1 C5 -31.8(6) . . . . ?
N2 Zn2 N1 C5 11.0(4) . . . . ?
O1 Zn2 N1 C1 -79.0(5) . . . . ?
N8 Zn2 N1 C1 23.1(5) . . . . ?
N3 Zn2 N1 C1 146.9(4) . . . . ?
N2 Zn2 N1 C1 -170.2(5) . . . . ?
O1 Zn2 N2 C6 -129.4(3) . . . . ?
N1 Zn2 N2 C6 -23.4(3) . . . . ?
N8 Zn2 N2 C6 49.4(9) . . . . ?
N3 Zn2 N2 C6 138.3(3) . . . . ?
O1 Zn2 N2 C12 108.2(3) . . . . ?
N1 Zn2 N2 C12 -145.8(3) . . . . ?
N8 Zn2 N2 C12 -73.1(8) . . . . ?
N3 Zn2 N2 C12 15.9(3) . . . . ?
O1 Zn2 N2 C13 -12.3(3) . . . . ?
N1 Zn2 N2 C13 93.7(3) . . . . ?
N8 Zn2 N2 C13 166.5(7) . . . . ?
N3 Zn2 N2 C13 -104.6(3) . . . . ?
O1 Zn2 N3 C7 72.6(4) . . . . ?
N1 Zn2 N3 C7 -151.0(4) . . . . ?
N8 Zn2 N3 C7 -28.0(4) . . . . ?
N2 Zn2 N3 C7 166.2(4) . . . . ?
O1 Zn2 N3 C11 -93.5(4) . . . . ?
N1 Zn2 N3 C11 42.9(6) . . . . ?
N8 Zn2 N3 C11 165.8(4) . . . . ?
N2 Zn2 N3 C11 0.0(3) . . . . ?
O1 Zn1 N4 C22 103.3(4) . . . . ?
O2 Zn1 N4 C22 -154.0(4) . . . . ?
N6 Zn1 N4 C22 -45.3(6) . . . . ?
N5 Zn1 N4 C22 10.3(4) . . . . ?
O1 Zn1 N4 C26 -81.8(5) . . . . ?
O2 Zn1 N4 C26 21.0(5) . . . . ?
N6 Zn1 N4 C26 129.6(5) . . . . ?
N5 Zn1 N4 C26 -174.8(5) . . . . ?
O1 Zn1 N5 C21 -127.6(4) . . . . ?
O2 Zn1 N5 C21 56.4(9) . . . . ?
N4 Zn1 N5 C21 -18.3(4) . . . . ?
N6 Zn1 N5 C21 135.0(4) . . . . ?
O1 Zn1 N5 C27 109.8(3) . . . . ?
O2 Zn1 N5 C27 -66.2(8) . . . . ?
N4 Zn1 N5 C27 -140.9(4) . . . . ?
N6 Zn1 N5 C27 12.3(3) . . . . ?
O1 Zn1 N5 C20 -9.5(3) . . . . ?
O2 Zn1 N5 C20 174.5(7) . . . . ?
N4 Zn1 N5 C20 99.8(3) . . . . ?
N6 Zn1 N5 C20 -107.0(3) . . . . ?
O1 Zn1 N6 C32 78.3(5) . . . . ?
O2 Zn1 N6 C32 -22.8(6) . . . . ?
N4 Zn1 N6 C32 -131.4(5) . . . . ?
N5 Zn1 N6 C32 173.2(6) . . . . ?
O1 Zn1 N6 C28 -94.8(4) . . . . ?
O2 Zn1 N6 C28 164.1(4) . . . . ?
N4 Zn1 N6 C28 55.5(6) . . . . ?
N5 Zn1 N6 C28 0.1(4) . . . . ?
O2 Zn1 O1 C19 134.4(3) . . . . ?
N4 Zn1 O1 C19 -126.2(3) . . . . ?
N6 Zn1 O1 C19 37.3(3) . . . . ?
N5 Zn1 O1 C19 -44.5(3) . . . . ?
O2 Zn1 O1 Zn2 -43.8(3) . . . . ?
N4 Zn1 O1 Zn2 55.7(3) . . . . ?
N6 Zn1 O1 Zn2 -140.8(3) . . . . ?
N5 Zn1 O1 Zn2 137.4(3) . . . . ?
N1 Zn2 O1 C19 -122.0(3) . . . . ?
N8 Zn2 O1 C19 139.1(3) . . . . ?
N3 Zn2 O1 C19 38.9(3) . . . . ?
N2 Zn2 O1 C19 -41.2(3) . . . . ?
N1 Zn2 O1 Zn1 56.1(3) . . . . ?
N8 Zn2 O1 Zn1 -42.8(3) . . . . ?
N3 Zn2 O1 Zn1 -143.0(3) . . . . ?
N2 Zn2 O1 Zn1 136.9(3) . . . . ?
C5 N1 C1 C2 0.7(8) . . . . ?
Zn2 N1 C1 C2 -178.0(4) . . . . ?
N1 C1 C2 C3 -0.4(10) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
Zn2 N1 C5 C4 179.0(4) . . . . ?
C1 N1 C5 C6 -174.6(5) . . . . ?
Zn2 N1 C5 C6 4.2(6) . . . . ?
C3 C4 C5 N1 -1.5(9) . . . . ?
C3 C4 C5 C6 173.1(6) . . . . ?
C12 N2 C6 C5 151.6(4) . . . . ?
C13 N2 C6 C5 -83.9(5) . . . . ?
Zn2 N2 C6 C5 31.8(5) . . . . ?
N1 C5 C6 N2 -25.4(7) . . . . ?
C4 C5 C6 N2 159.7(5) . . . . ?
C11 N3 C7 C8 0.8(8) . . . . ?
Zn2 N3 C7 C8 -164.8(4) . . . . ?
N3 C7 C8 C9 -0.8(9) . . . . ?
C7 C8 C9 C10 0.9(9) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C7 N3 C11 C10 -0.9(7) . . . . ?
Zn2 N3 C11 C10 165.8(4) . . . . ?
C7 N3 C11 C12 176.8(5) . . . . ?
Zn2 N3 C11 C12 -16.5(6) . . . . ?
C9 C10 C11 N3 1.1(8) . . . . ?
C9 C10 C11 C12 -176.5(5) . . . . ?
C6 N2 C12 C11 -146.7(4) . . . . ?
C13 N2 C12 C11 89.9(5) . . . . ?
Zn2 N2 C12 C11 -27.9(5) . . . . ?
N3 C11 C12 N2 30.4(6) . . . . ?
C10 C11 C12 N2 -151.9(5) . . . . ?
C6 N2 C13 C14 175.8(4) . . . . ?
C12 N2 C13 C14 -58.7(5) . . . . ?
Zn2 N2 C13 C14 60.2(5) . . . . ?
N2 C13 C14 C15 115.5(5) . . . . ?
N2 C13 C14 C19 -66.4(6) . . . . ?
C19 C14 C15 C16 0.0(8) . . . . ?
C13 C14 C15 C16 178.0(5) . . . . ?
C14 C15 C16 C17 3.3(7) . . . . ?
C14 C15 C16 C16 -178.6(6) . . . 2_665 ?
C15 C16 C17 C18 -3.6(7) . . . . ?
C16 C16 C17 C18 178.2(6) 2_665 . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C16 C17 C18 C20 -177.0(5) . . . . ?
Zn1 O1 C19 C18 54.8(5) . . . . ?
Zn2 O1 C19 C18 -126.6(4) . . . . ?
Zn1 O1 C19 C14 -125.1(4) . . . . ?
Zn2 O1 C19 C14 53.5(5) . . . . ?
C17 C18 C19 O1 -177.1(4) . . . . ?
C20 C18 C19 O1 0.6(7) . . . . ?
C17 C18 C19 C14 2.7(7) . . . . ?
C20 C18 C19 C14 -179.6(4) . . . . ?
C15 C14 C19 O1 176.8(4) . . . . ?
C13 C14 C19 O1 -1.3(7) . . . . ?
C15 C14 C19 C18 -3.0(7) . . . . ?
C13 C14 C19 C18 178.9(5) . . . . ?
C21 N5 C20 C18 175.8(4) . . . . ?
C27 N5 C20 C18 -57.2(5) . . . . ?
Zn1 N5 C20 C18 59.8(4) . . . . ?
C19 C18 C20 N5 -71.0(6) . . . . ?
C17 C18 C20 N5 106.8(5) . . . . ?
C27 N5 C21 C22 143.6(5) . . . . ?
C20 N5 C21 C22 -90.0(6) . . . . ?
Zn1 N5 C21 C22 23.8(6) . . . . ?
C26 N4 C22 C23 -0.5(9) . . . . ?
Zn1 N4 C22 C23 174.8(5) . . . . ?
C26 N4 C22 C21 -174.9(5) . . . . ?
Zn1 N4 C22 C21 0.3(7) . . . . ?
N5 C21 C22 N4 -17.3(8) . . . . ?
N5 C21 C22 C23 168.2(5) . . . . ?
N4 C22 C23 C24 -1.1(9) . . . . ?
C21 C22 C23 C24 173.1(6) . . . . ?
C22 C23 C24 C25 2.9(11) . . . . ?
C23 C24 C25 C26 -3.0(12) . . . . ?
C22 N4 C26 C25 0.4(10) . . . . ?
Zn1 N4 C26 C25 -174.4(5) . . . . ?
C24 C25 C26 N4 1.3(11) . . . . ?
C21 N5 C27 C28 -141.7(5) . . . . ?
C20 N5 C27 C28 92.4(5) . . . . ?
Zn1 N5 C27 C28 -22.1(5) . . . . ?
C32 N6 C28 C29 -1.8(9) . . . . ?
Zn1 N6 C28 C29 171.8(5) . . . . ?
C32 N6 C28 C27 173.3(6) . . . . ?
Zn1 N6 C28 C27 -13.1(7) . . . . ?
N5 C27 C28 N6 24.6(7) . . . . ?
N5 C27 C28 C29 -160.4(6) . . . . ?
N6 C28 C29 C30 2.1(10) . . . . ?
C27 C28 C29 C30 -172.8(6) . . . . ?
C28 C29 C30 C31 -0.7(12) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C28 N6 C32 C31 0.2(10) . . . . ?
Zn1 N6 C32 C31 -172.6(6) . . . . ?
C30 C31 C32 N6 1.2(13) . . . . ?
O1 Zn2 N8 C81 176.0(15) . . . . ?
N1 Zn2 N8 C81 68.2(15) . . . . ?
N3 Zn2 N8 C81 -89.3(15) . . . . ?
N2 Zn2 N8 C81 -3(2) . . . . ?
