#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311666.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_4311666
loop_
_publ_author_name
'Partha Sarathi Mukherjee'
'Kil Sik Min'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
 Synthesis and Crystal Structure of Two New Discrete, Neutral Complexes of
 Manganese and Zinc Using a Rigid Organic Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6345
_journal_page_last               6350
_journal_paper_doi               10.1021/ic0493088
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H52 N4 O14 Zn4'
_chemical_formula_weight         1410.62
_chemical_name_systematic
yclobis[(1,8-bis(4-pyridylethynyl)anthracene(Zn(II)-diacetate)]
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.8816(18)
_cell_angle_beta                 106.6566(13)
_cell_angle_gamma                100.0750(17)
_cell_formula_units_Z            1
_cell_length_a                   9.5817(3)
_cell_length_b                   12.7255(3)
_cell_length_c                   12.9526(5)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1470.11(8)
_computing_cell_refinement       DNZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+1.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                5472
_reflns_number_total             6685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493088si20040527_014237_2.cif
_cod_data_source_block           complex3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311666
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 0.12953(3) 0.51165(2) 0.94184(2) 0.01979(9) Uani 1 1 d . . .
Zn2 Zn -0.03840(3) 0.27382(2) 1.00260(2) 0.02299(9) Uani 1 1 d . . .
O1 O -0.05806(19) 0.39999(13) 0.93643(14) 0.0207(3) Uani 1 1 d D . .
O2 O 0.0088(2) 0.58372(14) 0.80906(15) 0.0310(4) Uani 1 1 d . . .
O3 O -0.0706(2) 0.73259(14) 0.84566(15) 0.0283(4) Uani 1 1 d . . .
O4 O 0.3127(2) 0.63947(14) 0.95748(17) 0.0311(4) Uani 1 1 d . . .
O5 O 0.24894(19) 0.79258(13) 1.01195(15) 0.0267(4) Uani 1 1 d . . .
O6 O 0.2582(2) 0.43764(14) 1.05257(15) 0.0277(4) Uani 1 1 d . . .
O7 O 0.3123(2) 0.56357(15) 1.19998(16) 0.0345(5) Uani 1 1 d . . .
N1 N 0.1804(2) 0.41678(15) 0.81405(17) 0.0213(4) Uani 1 1 d . . .
N2 N 0.0421(2) 0.16142(15) 0.92609(17) 0.0218(4) Uani 1 1 d . . .
C1 C 0.3068(3) 0.3792(2) 0.8351(2) 0.0261(5) Uani 1 1 d . . .
C2 C 0.3399(3) 0.3132(2) 0.7578(2) 0.0269(5) Uani 1 1 d . . .
C3 C 0.2383(3) 0.28212(18) 0.6534(2) 0.0224(5) Uani 1 1 d . . .
C4 C 0.1068(3) 0.3220(2) 0.6309(2) 0.0258(5) Uani 1 1 d . . .
C5 C 0.0834(3) 0.3879(2) 0.7127(2) 0.0259(5) Uani 1 1 d . . .
C6 C 0.2659(3) 0.2116(2) 0.5710(2) 0.0249(5) Uani 1 1 d . . .
C7 C 0.2883(3) 0.15240(19) 0.5020(2) 0.0245(5) Uani 1 1 d . . .
C8 C 0.3169(3) 0.0808(2) 0.4207(2) 0.0241(5) Uani 1 1 d . . .
C9 C 0.3480(3) 0.1174(2) 0.3324(2) 0.0293(6) Uani 1 1 d . . .
C10 C 0.3773(3) 0.0459(2) 0.2528(2) 0.0310(6) Uani 1 1 d . . .
C11 C 0.3741(3) -0.0592(2) 0.2625(2) 0.0292(6) Uani 1 1 d . . .
C12 C 0.3415(3) -0.1022(2) 0.3529(2) 0.0251(5) Uani 1 1 d . . .
C13 C 0.3365(3) -0.2102(2) 0.3649(2) 0.0264(5) Uani 1 1 d . . .
C14 C 0.3055(3) -0.2510(2) 0.4533(2) 0.0253(5) Uani 1 1 d . . .
C15 C 0.3017(3) -0.3616(2) 0.4665(2) 0.0294(6) Uani 1 1 d . . .
C16 C 0.2720(3) -0.3989(2) 0.5543(2) 0.0309(6) Uani 1 1 d . . .
C17 C 0.2458(3) -0.3290(2) 0.6364(2) 0.0290(6) Uani 1 1 d . . .
C18 C 0.2465(3) -0.2222(2) 0.6267(2) 0.0248(5) Uani 1 1 d . . .
C19 C 0.2767(3) -0.17963(19) 0.5349(2) 0.0234(5) Uani 1 1 d . . .
C20 C 0.2801(3) -0.07162(19) 0.5225(2) 0.0233(5) Uani 1 1 d . . .
C21 C 0.3119(3) -0.03127(19) 0.4342(2) 0.0232(5) Uani 1 1 d . . .
C22 C 0.2130(3) -0.15088(19) 0.7052(2) 0.0257(5) Uani 1 1 d . . .
C23 C 0.1805(3) -0.08514(19) 0.7622(2) 0.0256(5) Uani 1 1 d . . .
C24 C 0.1348(3) -0.00217(18) 0.8198(2) 0.0223(5) Uani 1 1 d . . .
C25 C 0.0549(3) 0.0663(2) 0.7611(2) 0.0262(5) Uani 1 1 d . . .
C26 C 0.0108(3) 0.1456(2) 0.8170(2) 0.0243(5) Uani 1 1 d . . .
C27 C 0.1204(3) 0.09708(19) 0.9827(2) 0.0232(5) Uani 1 1 d . . .
C28 C 0.1681(3) 0.01508(19) 0.9332(2) 0.0236(5) Uani 1 1 d . . .
C29 C -0.0581(3) 0.65614(19) 0.7797(2) 0.0230(5) Uani 1 1 d . . .
C30 C -0.1297(3) 0.6550(2) 0.6600(2) 0.0303(6) Uani 1 1 d . . .
C31 C 0.3377(3) 0.73905(19) 0.9848(2) 0.0245(5) Uani 1 1 d . . .
C32 C 0.4855(4) 0.8055(3) 0.9880(3) 0.0378(7) Uani 1 1 d . . .
C33 C 0.3278(3) 0.4786(2) 1.1516(2) 0.0263(5) Uani 1 1 d . . .
C34 C 0.4360(4) 0.4159(3) 1.2130(3) 0.0368(7) Uani 1 1 d . . .
H1 H 0.374(3) 0.400(2) 0.909(2) 0.018(6) Uiso 1 1 d . . .
H1A H -0.134(3) 0.392(3) 0.887(2) 0.044(10) Uiso 1 1 d D . .
H2 H 0.428(3) 0.289(2) 0.774(2) 0.032(8) Uiso 1 1 d . . .
H4 H 0.036(3) 0.303(2) 0.564(3) 0.032(8) Uiso 1 1 d . . .
H5 H -0.005(4) 0.416(2) 0.699(3) 0.040(9) Uiso 1 1 d . . .
H9 H 0.352(3) 0.188(2) 0.321(2) 0.029(7) Uiso 1 1 d . . .
H10 H 0.407(3) 0.077(2) 0.197(3) 0.038(8) Uiso 1 1 d . . .
H11 H 0.388(4) -0.106(3) 0.212(3) 0.041(9) Uiso 1 1 d . . .
H13 H 0.354(4) -0.258(3) 0.314(3) 0.044(9) Uiso 1 1 d . . .
H15 H 0.320(3) -0.407(2) 0.408(2) 0.032(8) Uiso 1 1 d . . .
H16 H 0.266(4) -0.474(3) 0.560(3) 0.044(9) Uiso 1 1 d . . .
H17 H 0.225(3) -0.356(2) 0.697(2) 0.019(7) Uiso 1 1 d . . .
H20 H 0.261(3) -0.024(2) 0.571(3) 0.033(8) Uiso 1 1 d . . .
H25 H 0.032(3) 0.061(2) 0.683(3) 0.032(8) Uiso 1 1 d . . .
H26 H -0.040(3) 0.191(2) 0.779(2) 0.026(7) Uiso 1 1 d . . .
H27 H 0.139(4) 0.110(3) 1.057(3) 0.044(9) Uiso 1 1 d . . .
H28 H 0.214(2) -0.0294(17) 0.9661(18) 0.000(5) Uiso 1 1 d . . .
H30A H -0.237(4) 0.627(3) 0.645(3) 0.054(10) Uiso 1 1 d . . .
H30B H -0.096(4) 0.605(3) 0.615(3) 0.043(9) Uiso 1 1 d . . .
H30C H -0.115(4) 0.724(3) 0.644(3) 0.043(9) Uiso 1 1 d . . .
H32A H 0.549(4) 0.768(3) 0.976(3) 0.054(11) Uiso 1 1 d . . .
H32B H 0.523(5) 0.855(4) 1.051(4) 0.080(14) Uiso 1 1 d . . .
H32C H 0.471(5) 0.844(4) 0.931(4) 0.083(15) Uiso 1 1 d . . .
H34A H 0.384(4) 0.341(3) 1.208(3) 0.057(11) Uiso 1 1 d . . .
H34B H 0.510(4) 0.415(3) 1.180(3) 0.056(11) Uiso 1 1 d . . .
H34C H 0.479(5) 0.451(3) 1.295(4) 0.076(13) Uiso 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'
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
O6 Zn1 O1 90.03(7) . . ?
O6 Zn1 O4 92.01(8) . . ?
O1 Zn1 O4 173.34(6) . . ?
O6 Zn1 O2 172.16(7) . . ?
O1 Zn1 O2 93.28(7) . . ?
O4 Zn1 O2 85.50(8) . . ?
O6 Zn1 N1 88.61(7) . . ?
O1 Zn1 N1 95.06(7) . . ?
O4 Zn1 N1 91.33(7) . . ?
O2 Zn1 N1 84.03(7) . . ?
O6 Zn1 O1 93.71(7) . 2_567 ?
O1 Zn1 O1 80.51(7) . 2_567 ?
O4 Zn1 O1 93.03(7) . 2_567 ?
O2 Zn1 O1 93.84(7) . 2_567 ?
N1 Zn1 O1 174.99(7) . 2_567 ?
O6 Zn1 Zn2 124.74(5) . 2_567 ?
O1 Zn1 Zn2 101.23(4) . 2_567 ?
O4 Zn1 Zn2 72.43(5) . 2_567 ?
O2 Zn1 Zn2 61.50(5) . 2_567 ?
N1 Zn1 Zn2 142.33(6) . 2_567 ?
O1 Zn1 Zn2 37.78(5) 2_567 2_567 ?
O1 Zn2 O3 127.45(7) . 2_567 ?
O1 Zn2 O5 102.53(7) . 2_567 ?
O3 Zn2 O5 103.64(8) 2_567 2_567 ?
O1 Zn2 N2 115.62(8) . . ?
O3 Zn2 N2 98.79(8) 2_567 . ?
O5 Zn2 N2 107.11(7) 2_567 . ?
O1 Zn2 Zn1 44.36(5) . 2_567 ?
O3 Zn2 Zn1 94.73(5) 2_567 2_567 ?
O5 Zn2 Zn1 84.05(5) 2_567 2_567 ?
N2 Zn2 Zn1 159.74(6) . 2_567 ?
Zn2 O1 Zn1 120.20(9) . . ?
Zn2 O1 Zn1 97.86(8) . 2_567 ?
Zn1 O1 Zn1 99.49(7) . 2_567 ?
Zn2 O1 H1A 114(2) . . ?
Zn1 O1 H1A 120(3) . . ?
Zn1 O1 H1A 97(2) 2_567 . ?
C29 O2 Zn1 148.15(17) . . ?
C29 O3 Zn2 111.56(16) . 2_567 ?
C31 O4 Zn1 133.65(16) . . ?
C31 O5 Zn2 123.02(15) . 2_567 ?
C33 O6 Zn1 125.21(16) . . ?
C5 N1 C1 117.4(2) . . ?
C5 N1 Zn1 121.44(16) . . ?
C1 N1 Zn1 121.01(17) . . ?
C27 N2 C26 118.2(2) . . ?
C27 N2 Zn2 120.76(17) . . ?
C26 N2 Zn2 120.95(16) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 115.6(15) . . ?
C2 C1 H1 121.3(15) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 121.2(19) . . ?
C3 C2 H2 119.4(18) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 C6 121.5(2) . . ?
C4 C3 C6 120.8(2) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 119.7(18) . . ?
C3 C4 H4 121.3(18) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 116.1(19) . . ?
C4 C5 H5 120.5(19) . . ?
C7 C6 C3 179.7(3) . . ?
C6 C7 C8 179.1(3) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 C21 120.5(2) . . ?
C7 C8 C21 118.6(2) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 122.8(18) . . ?
C10 C9 H9 116.9(18) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 122.0(18) . . ?
C9 C10 H10 116.8(19) . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 123(2) . . ?
C12 C11 H11 116(2) . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 C21 118.7(2) . . ?
C11 C12 C21 118.7(2) . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 H13 117(2) . . ?
C12 C13 H13 121(2) . . ?
C13 C14 C15 122.3(2) . . ?
C13 C14 C19 119.1(2) . . ?
C15 C14 C19 118.6(2) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 123.9(17) . . ?
C14 C15 H15 115.3(17) . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 120(2) . . ?
C17 C16 H16 119(2) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.5(15) . . ?
C16 C17 H17 120.3(15) . . ?
C17 C18 C22 121.6(2) . . ?
C17 C18 C19 120.5(2) . . ?
C22 C18 C19 117.9(2) . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 C14 118.9(2) . . ?
C18 C19 C14 118.7(2) . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 116.0(19) . . ?
C19 C20 H20 122.3(19) . . ?
C20 C21 C12 119.5(2) . . ?
C20 C21 C8 122.2(2) . . ?
C12 C21 C8 118.3(2) . . ?
C23 C22 C18 173.1(3) . . ?
C22 C23 C24 173.9(3) . . ?
C28 C24 C25 117.8(2) . . ?
C28 C24 C23 122.9(2) . . ?
C25 C24 C23 119.3(2) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 118.7(17) . . ?
C24 C25 H25 122.3(17) . . ?
N2 C26 C25 123.0(2) . . ?
N2 C26 H26 117.6(18) . . ?
C25 C26 H26 119.4(18) . . ?
N2 C27 C28 122.6(2) . . ?
N2 C27 H27 116(2) . . ?
C28 C27 H27 122(2) . . ?
C27 C28 C24 119.4(2) . . ?
C27 C28 H28 125.2(15) . . ?
C24 C28 H28 115.3(15) . . ?
O2 C29 O3 123.7(2) . . ?
O2 C29 C30 119.2(2) . . ?
O3 C29 C30 117.0(2) . . ?
C29 C30 H30A 106(2) . . ?
C29 C30 H30B 111.7(19) . . ?
H30A C30 H30B 107(3) . . ?
C29 C30 H30C 110(2) . . ?
H30A C30 H30C 109(3) . . ?
H30B C30 H30C 113(3) . . ?
O4 C31 O5 126.1(2) . . ?
O4 C31 C32 118.5(2) . . ?
O5 C31 C32 115.3(2) . . ?
C31 C32 H32A 115(2) . . ?
C31 C32 H32B 109(3) . . ?
H32A C32 H32B 114(4) . . ?
C31 C32 H32C 109(3) . . ?
H32A C32 H32C 103(4) . . ?
H32B C32 H32C 107(4) . . ?
O7 C33 O6 125.3(2) . . ?
O7 C33 C34 119.4(2) . . ?
O6 C33 C34 115.4(2) . . ?
C33 C34 H34A 109(2) . . ?
C33 C34 H34B 108(2) . . ?
H34A C34 H34B 109(3) . . ?
C33 C34 H34C 110(2) . . ?
H34A C34 H34C 109(3) . . ?
H34B C34 H34C 112(3) . . ?
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 O6 2.0332(18) . ?
Zn1 O1 2.0661(17) . ?
Zn1 O4 2.1208(18) . ?
Zn1 O2 2.1658(19) . ?
Zn1 N1 2.1664(19) . ?
Zn1 O1 2.1781(16) 2_567 ?
Zn1 Zn2 3.0862(4) 2_567 ?
Zn2 O1 1.9086(17) . ?
Zn2 O3 1.9612(19) 2_567 ?
Zn2 O5 1.9930(18) 2_567 ?
Zn2 N2 2.0386(19) . ?
Zn2 Zn1 3.0862(4) 2_567 ?
O1 Zn1 2.1781(16) 2_567 ?
O1 H1A 0.804(18) . ?
O2 C29 1.242(3) . ?
O3 C29 1.273(3) . ?
O3 Zn2 1.9612(19) 2_567 ?
O4 C31 1.242(3) . ?
O5 C31 1.279(3) . ?
O5 Zn2 1.9930(17) 2_567 ?
O6 C33 1.270(3) . ?
O7 C33 1.247(3) . ?
N1 C5 1.343(3) . ?
N1 C1 1.345(3) . ?
N2 C27 1.339(3) . ?
N2 C26 1.344(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.96(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.92(3) . ?
C3 C4 1.405(3) . ?
C3 C6 1.437(3) . ?
C4 C5 1.376(4) . ?
C4 H4 0.91(3) . ?
C5 H5 0.95(3) . ?
C6 C7 1.200(3) . ?
C7 C8 1.439(3) . ?
C8 C9 1.368(4) . ?
C8 C21 1.448(3) . ?
C9 C10 1.425(4) . ?
C9 H9 0.93(3) . ?
C10 C11 1.351(4) . ?
C10 H10 0.94(3) . ?
C11 C12 1.432(4) . ?
C11 H11 0.89(3) . ?
C12 C13 1.393(4) . ?
C12 C21 1.439(3) . ?
C13 C14 1.389(4) . ?
C13 H13 0.92(3) . ?
C14 C15 1.431(4) . ?
C14 C19 1.441(3) . ?
C15 C16 1.359(4) . ?
C15 H15 0.98(3) . ?
C16 C17 1.422(4) . ?
C16 H16 0.96(3) . ?
C17 C18 1.376(4) . ?
C17 H17 0.94(3) . ?
C18 C22 1.436(3) . ?
C18 C19 1.437(4) . ?
C19 C20 1.396(3) . ?
C20 C21 1.389(4) . ?
C20 H20 0.90(3) . ?
C22 C23 1.199(3) . ?
C23 C24 1.432(3) . ?
C24 C28 1.395(4) . ?
C24 C25 1.399(4) . ?
C25 C26 1.377(3) . ?
C25 H25 0.96(3) . ?
C26 H26 0.91(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.92(4) . ?
C28 H28 0.85(2) . ?
C29 C30 1.502(4) . ?
C30 H30A 0.98(4) . ?
C30 H30B 0.98(3) . ?
C30 H30C 0.92(3) . ?
C31 C32 1.504(4) . ?
C32 H32A 0.88(4) . ?
C32 H32B 0.92(5) . ?
C32 H32C 0.91(5) . ?
C33 C34 1.513(4) . ?
C34 H34A 0.98(4) . ?
C34 H34B 0.93(4) . ?
C34 H34C 1.04(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O7 0.804(18) 1.97(2) 2.714(3) 155(3) 2_567
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
O3 Zn2 O1 Zn1 55.23(13) 2_567 . . . ?
O5 Zn2 O1 Zn1 173.56(9) 2_567 . . . ?
N2 Zn2 O1 Zn1 -70.28(12) . . . . ?
Zn1 Zn2 O1 Zn1 105.84(11) 2_567 . . . ?
O3 Zn2 O1 Zn1 -50.61(11) 2_567 . . 2_567 ?
O5 Zn2 O1 Zn1 67.72(8) 2_567 . . 2_567 ?
N2 Zn2 O1 Zn1 -176.12(7) . . . 2_567 ?
O6 Zn1 O1 Zn2 -11.18(10) . . . . ?
O4 Zn1 O1 Zn2 -119.1(6) . . . . ?
O2 Zn1 O1 Zn2 161.71(10) . . . . ?
N1 Zn1 O1 Zn2 77.42(10) . . . . ?
O1 Zn1 O1 Zn2 -104.94(12) 2_567 . . . ?
Zn2 Zn1 O1 Zn2 -136.71(8) 2_567 . . . ?
O6 Zn1 O1 Zn1 93.76(7) . . . 2_567 ?
O4 Zn1 O1 Zn1 -14.1(7) . . . 2_567 ?
O2 Zn1 O1 Zn1 -93.35(7) . . . 2_567 ?
N1 Zn1 O1 Zn1 -177.64(7) . . . 2_567 ?
O1 Zn1 O1 Zn1 0.000(2) 2_567 . . 2_567 ?
Zn2 Zn1 O1 Zn1 -31.77(6) 2_567 . . 2_567 ?
O6 Zn1 O2 C29 -149.5(5) . . . . ?
O1 Zn1 O2 C29 95.6(3) . . . . ?
O4 Zn1 O2 C29 -77.8(3) . . . . ?
N1 Zn1 O2 C29 -169.6(3) . . . . ?
O1 Zn1 O2 C29 15.0(3) 2_567 . . . ?
Zn2 Zn1 O2 C29 -5.3(3) 2_567 . . . ?
O6 Zn1 O4 C31 -121.0(3) . . . . ?
O1 Zn1 O4 C31 -13.2(8) . . . . ?
O2 Zn1 O4 C31 66.5(3) . . . . ?
N1 Zn1 O4 C31 150.4(3) . . . . ?
O1 Zn1 O4 C31 -27.1(3) 2_567 . . . ?
Zn2 Zn1 O4 C31 5.0(2) 2_567 . . . ?
O1 Zn1 O6 C33 -112.9(2) . . . . ?
O4 Zn1 O6 C33 60.8(2) . . . . ?
O2 Zn1 O6 C33 132.1(5) . . . . ?
N1 Zn1 O6 C33 152.1(2) . . . . ?
O1 Zn1 O6 C33 -32.4(2) 2_567 . . . ?
Zn2 Zn1 O6 C33 -9.1(2) 2_567 . . . ?
O6 Zn1 N1 C5 150.0(2) . . . . ?
O1 Zn1 N1 C5 60.1(2) . . . . ?
O4 Zn1 N1 C5 -118.0(2) . . . . ?
O2 Zn1 N1 C5 -32.70(19) . . . . ?
O1 Zn1 N1 C5 32.3(9) 2_567 . . . ?
Zn2 Zn1 N1 C5 -55.7(2) 2_567 . . . ?
O6 Zn1 N1 C1 -26.04(19) . . . . ?
O1 Zn1 N1 C1 -115.94(19) . . . . ?
O4 Zn1 N1 C1 65.94(19) . . . . ?
O2 Zn1 N1 C1 151.3(2) . . . . ?
O1 Zn1 N1 C1 -143.7(7) 2_567 . . . ?
Zn2 Zn1 N1 C1 128.29(17) 2_567 . . . ?
O1 Zn2 N2 C27 150.59(18) . . . . ?
O3 Zn2 N2 C27 11.4(2) 2_567 . . . ?
O5 Zn2 N2 C27 -95.87(19) 2_567 . . . ?
Zn1 Zn2 N2 C27 142.74(16) 2_567 . . . ?
O1 Zn2 N2 C26 -33.3(2) . . . . ?
O3 Zn2 N2 C26 -172.42(18) 2_567 . . . ?
O5 Zn2 N2 C26 80.28(19) 2_567 . . . ?
Zn1 Zn2 N2 C26 -41.1(3) 2_567 . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
Zn1 N1 C1 C2 176.2(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C6 -178.5(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C6 C3 C4 C5 178.9(2) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Zn1 N1 C5 C4 -175.7(2) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
C2 C3 C6 C7 135(100) . . . . ?
C4 C3 C6 C7 -45(62) . . . . ?
C3 C6 C7 C8 -112(63) . . . . ?
C6 C7 C8 C9 -133(18) . . . . ?
C6 C7 C8 C21 47(18) . . . . ?
C7 C8 C9 C10 179.5(2) . . . . ?
C21 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C10 C11 C12 C21 0.0(4) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C21 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 -179.4(2) . . . . ?
C12 C13 C14 C19 0.4(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C19 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 C22 176.8(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C20 -179.3(2) . . . . ?
C22 C18 C19 C20 2.6(4) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
C22 C18 C19 C14 -177.9(2) . . . . ?
C13 C14 C19 C20 0.3(4) . . . . ?
C15 C14 C19 C20 -179.9(2) . . . . ?
C13 C14 C19 C18 -179.3(2) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C18 C19 C20 C21 178.9(2) . . . . ?
C14 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C12 0.3(4) . . . . ?
C19 C20 C21 C8 -179.5(2) . . . . ?
C13 C12 C21 C20 0.3(3) . . . . ?
C11 C12 C21 C20 -180.0(2) . . . . ?
C13 C12 C21 C8 -179.8(2) . . . . ?
C11 C12 C21 C8 -0.1(3) . . . . ?
C9 C8 C21 C20 -179.8(2) . . . . ?
C7 C8 C21 C20 0.2(4) . . . . ?
C9 C8 C21 C12 0.4(4) . . . . ?
C7 C8 C21 C12 -179.6(2) . . . . ?
C17 C18 C22 C23 -155(2) . . . . ?
C19 C18 C22 C23 23(2) . . . . ?
C18 C22 C23 C24 10(4) . . . . ?
C22 C23 C24 C28 -177(2) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C28 C24 C25 C26 -1.1(4) . . . . ?
C23 C24 C25 C26 179.7(2) . . . . ?
C27 N2 C26 C25 0.3(4) . . . . ?
Zn2 N2 C26 C25 -175.92(19) . . . . ?
C24 C25 C26 N2 0.6(4) . . . . ?
C26 N2 C27 C28 -0.8(4) . . . . ?
Zn2 N2 C27 C28 175.47(18) . . . . ?
N2 C27 C28 C24 0.3(4) . . . . ?
C25 C24 C28 C27 0.7(4) . . . . ?
C23 C24 C28 C27 179.8(2) . . . . ?
Zn1 O2 C29 O3 3.1(5) . . . . ?
Zn1 O2 C29 C30 -176.7(2) . . . . ?
Zn2 O3 C29 O2 3.4(3) 2_567 . . . ?
Zn2 O3 C29 C30 -176.83(19) 2_567 . . . ?
Zn1 O4 C31 O5 -0.5(4) . . . . ?
Zn1 O4 C31 C32 179.1(2) . . . . ?
Zn2 O5 C31 O4 -8.0(4) 2_567 . . . ?
Zn2 O5 C31 C32 172.4(2) 2_567 . . . ?
Zn1 O6 C33 O7 10.2(4) . . . . ?
Zn1 O6 C33 C34 -170.39(19) . . . . ?
