#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325560.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_4325560
loop_
_publ_author_name
'Mario Carrasco'
'Riccardo Peloso'
'Irene Resa'
'Amor Rodríguez'
'Luis Sánchez'
'Eleuterio Álvarez'
'Celia Maya'
'Rafael Andreu'
'Juan José Calvente'
'Agustín Galindo'
'Ernesto Carmona'
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain
;
_publ_contact_author_email       guzman@us.es
_publ_contact_author_fax         '+34 954 460565'
_publ_contact_author_name        'Prof. Dr. Ernesto Carmona'
_publ_contact_author_phone       '+34 954 489558'
_publ_section_title
;
 Chemical Reactivity and Electrochemistry of Metal-Metal-Bonded Zincocenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6361
_journal_page_last               6371
_journal_paper_doi               10.1021/ic200816f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C58 H84 N4 O2 Zn4, 2(C7 H8)'
_chemical_formula_sum            'C72 H100 N4 O2 Zn4'
_chemical_formula_weight         1315.04
_chemical_name_systematic
; 
 ? 
;
_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                103.123(5)
_cell_angle_beta                 109.060(5)
_cell_angle_gamma                110.926(5)
_cell_formula_units_Z            1
_cell_length_a                   12.1601(17)
_cell_length_b                   12.9369(18)
_cell_length_c                   13.6190(19)
_cell_measurement_reflns_used    8601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      2.49
_cell_volume                     1742.2(4)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37936
_diffrn_reflns_theta_full        30.78
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0599
_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)+(0.0566P)²+4.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                6555
_reflns_number_total             10557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200816f_si_001_3.cif
_cod_data_source_block           6
_cod_database_code               4325560
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
Zn1 Zn 0.44013(9) 0.30693(7) 0.65882(8) 0.0398(2) Uani 1 1 d U
Zn2 Zn 0.48920(8) 0.46879(6) 0.59911(6) 0.0291(2) Uani 1 1 d U
O1 O 0.3746(4) 0.4661(4) 0.4534(4) 0.0296(9) Uani 1 1 d U
N1 n 0.5413(6) 0.6330(5) 0.7243(5) 0.0326(11) Uani 1 1 d U
N2 n 0.6579(8) 0.9557(6) 0.9801(6) 0.0459(15) Uani 1 1 d U
C1 C 0.3882(10) 0.1149(7) 0.6595(8) 0.0530(17) Uani 1 1 d U
C2 C 0.5192(10) 0.1918(9) 0.7441(8) 0.0547(17) Uani 1 1 d U
C3 C 0.5167(8) 0.2787(8) 0.8276(7) 0.0484(15) Uani 1 1 d U
C4 C 0.3828(7) 0.2557(7) 0.7962(6) 0.0378(13) Uani 1 1 d U
C5 C 0.3045(8) 0.1547(7) 0.6924(7) 0.0437(14) Uani 1 1 d U
C6 C 0.3388(16) 0.0026(10) 0.5558(12) 0.095(4) Uani 1 1 d U
H6A H 0.3955 0.0205 0.5183 0.142 Uiso 1 1 calc R
H6B H 0.2482 -0.0215 0.5033 0.142 Uiso 1 1 calc R
H6C H 0.3410 -0.0630 0.5797 0.142 Uiso 1 1 calc R
C7 C 0.6355(13) 0.1773(13) 0.7397(12) 0.084(4) Uani 1 1 d U
H7A H 0.6427 0.1864 0.6722 0.126 Uiso 1 1 calc R
H7B H 0.6231 0.0974 0.7369 0.126 Uiso 1 1 calc R
H7C H 0.7162 0.2388 0.8070 0.126 Uiso 1 1 calc R
C8 C 0.6384(11) 0.3753(12) 0.9319(10) 0.084(4) Uani 1 1 d U
H8A H 0.6616 0.3418 0.9885 0.125 Uiso 1 1 calc R
H8B H 0.6214 0.4411 0.9623 0.125 Uiso 1 1 calc R
H8C H 0.7113 0.4059 0.9126 0.125 Uiso 1 1 calc R
C9 C 0.3320(11) 0.3222(9) 0.8577(8) 0.060(2) Uani 1 1 d U
H9A H 0.2943 0.3614 0.8130 0.090 Uiso 1 1 calc R
H9B H 0.4044 0.3832 0.9306 0.090 Uiso 1 1 calc R
H9C H 0.2639 0.2659 0.8701 0.090 Uiso 1 1 calc R
C10 C 0.1574(10) 0.0917(10) 0.6315(10) 0.071(3) Uani 1 1 d U
H10A H 0.1224 0.0305 0.6597 0.107 Uiso 1 1 calc R
H10B H 0.1287 0.0533 0.5506 0.107 Uiso 1 1 calc R
H10C H 0.1245 0.1501 0.6443 0.107 Uiso 1 1 calc R
C11 C 0.2484(6) 0.4573(5) 0.4257(6) 0.0316(12) Uani 1 1 d U
C12 C 0.2516(7) 0.5651(6) 0.5047(7) 0.0370(14) Uani 1 1 d U
C13 C 0.1844(7) 0.5283(7) 0.5620(6) 0.0387(14) Uani 1 1 d U
C14 C 0.1254(7) 0.3950(7) 0.5233(6) 0.0374(14) Uani 1 1 d U
C15 C 0.1614(7) 0.3533(6) 0.4470(6) 0.0338(13) Uani 1 1 d U
C16 C 0.1820(8) 0.4426(8) 0.3023(7) 0.0453(16) Uani 1 1 d U
H16A H 0.2322 0.5151 0.2932 0.068 Uiso 1 1 calc R
H16B H 0.0920 0.4304 0.2825 0.068 Uiso 1 1 calc R
H16C H 0.1795 0.3730 0.2526 0.068 Uiso 1 1 calc R
C17 C 0.3240(9) 0.6892(6) 0.5128(9) 0.054(2) Uani 1 1 d U
H17A H 0.2696 0.7016 0.4501 0.081 Uiso 1 1 calc R
H17B H 0.4064 0.7005 0.5089 0.081 Uiso 1 1 calc R
H17C H 0.3438 0.7472 0.5845 0.081 Uiso 1 1 calc R
C18 C 0.1668(10) 0.6023(10) 0.6523(8) 0.063(3) Uani 1 1 d U
H18A H 0.2099 0.5961 0.7237 0.095 Uiso 1 1 calc R
H18B H 0.0726 0.5725 0.6309 0.095 Uiso 1 1 calc R
H18C H 0.2064 0.6864 0.6611 0.095 Uiso 1 1 calc R
C19 C 0.0415(10) 0.3265(10) 0.5696(10) 0.062(2) Uani 1 1 d U
H19A H 0.0103 0.2404 0.5320 0.093 Uiso 1 1 calc R
H19B H -0.0342 0.3421 0.5561 0.093 Uiso 1 1 calc R
H19C H 0.0936 0.3524 0.6508 0.093 Uiso 1 1 calc R
C20 C 0.1312(8) 0.2271(6) 0.3869(8) 0.0475(18) Uani 1 1 d U
H20A H 0.2128 0.2204 0.4104 0.071 Uiso 1 1 calc R
H20B H 0.0916 0.2061 0.3053 0.071 Uiso 1 1 calc R
H20C H 0.0695 0.1722 0.4057 0.071 Uiso 1 1 calc R
C21 C 0.6060(9) 0.7400(7) 0.7224(7) 0.0443(17) Uani 1 1 d U
H21 H 0.6271 0.7411 0.6612 0.053 Uiso 1 1 calc R
C22 C 0.6440(9) 0.8483(7) 0.8024(7) 0.0473(18) Uani 1 1 d U
H22 H 0.6876 0.9208 0.7942 0.057 Uiso 1 1 calc R
C23 C 0.6188(8) 0.8527(6) 0.8960(6) 0.0377(14) Uani 1 1 d U
C24 C 0.5453(9) 0.7390(7) 0.8953(7) 0.0466(18) Uani 1 1 d U
H24 H 0.5197 0.7347 0.9537 0.056 Uiso 1 1 calc R
C25 C 0.5111(8) 0.6352(7) 0.8111(6) 0.0414(15) Uani 1 1 d U
H25 H 0.4633 0.5608 0.8142 0.050 Uiso 1 1 calc R
C26 C 0.7366(11) 1.0745(7) 0.9864(8) 0.056(2) Uani 1 1 d U
H26A H 0.6822 1.0966 0.9320 0.068 Uiso 1 1 calc R
H26B H 0.8109 1.0771 0.9700 0.068 Uiso 1 1 calc R
C27 C 0.7862(15) 1.1577(9) 1.1058(10) 0.091(4) Uani 1 1 d U
H27A H 0.8818 1.1866 1.1487 0.109 Uiso 1 1 calc R
H27B H 0.7713 1.2282 1.1063 0.109 Uiso 1 1 calc R
C28 C 0.7156(16) 1.0921(10) 1.1564(10) 0.089(4) Uani 1 1 d U
H28A H 0.6523 1.1203 1.1650 0.107 Uiso 1 1 calc R
H28B H 0.7781 1.1062 1.2322 0.107 Uiso 1 1 calc R
C29 C 0.6433(13) 0.9606(8) 1.0836(8) 0.067(3) Uani 1 1 d U
H29A H 0.6830 0.9164 1.1203 0.080 Uiso 1 1 calc R
H29B H 0.5493 0.9260 1.0674 0.080 Uiso 1 1 calc R
C30 C 0.0094(8) 0.2931(8) 0.8728(7) 0.0484(17) Uani 1 1 d U
C31 C 0.0766(10) 0.2983(9) 0.9772(9) 0.058(2) Uani 1 1 d U
H31 H 0.1178 0.3713 1.0410 0.070 Uiso 1 1 calc R
C32 C 0.0858(12) 0.1981(12) 0.9917(11) 0.072(3) Uani 1 1 d U
H32 H 0.1343 0.2029 1.0647 0.087 Uiso 1 1 calc R
C33 C 0.0238(14) 0.0918(11) 0.8992(13) 0.082(3) Uani 1 1 d U
H33 H 0.0310 0.0233 0.9076 0.099 Uiso 1 1 calc R
C34 C -0.0491(13) 0.0854(10) 0.7938(11) 0.074(3) Uani 1 1 d U
H34 H -0.0954 0.0111 0.7307 0.089 Uiso 1 1 calc R
C35 C -0.0555(9) 0.1847(8) 0.7793(8) 0.0553(19) Uani 1 1 d U
H35 H -0.1037 0.1800 0.7063 0.066 Uiso 1 1 calc R
C36 C 0.0040(13) 0.4033(9) 0.8568(10) 0.074(3) Uani 1 1 d U
H36A H -0.0142 0.4442 0.9148 0.111 Uiso 1 1 calc R
H36B H -0.0661 0.3793 0.7820 0.111 Uiso 1 1 calc R
H36C H 0.0887 0.4579 0.8632 0.111 Uiso 1 1 calc R
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
C5 Zn1 C1 36.0(3) . .
C5 Zn1 C4 35.3(3) . .
C1 Zn1 C4 59.6(3) . .
C5 Zn1 C3 58.6(3) . .
C1 Zn1 C3 58.7(3) . .
C4 Zn1 C3 35.6(3) . .
C5 Zn1 C2 58.9(3) . .
C1 Zn1 C2 35.1(3) . .
C4 Zn1 C2 59.3(3) . .
C3 Zn1 C2 35.2(3) . .
C5 Zn1 Zn2 153.9(2) . .
C1 Zn1 Zn2 160.6(2) . .
C4 Zn1 Zn2 139.50(19) . .
C3 Zn1 Zn2 136.9(2) . .
C2 Zn1 Zn2 147.1(2) . .
O1 Zn2 O1 80.8(2) . 2_666
O1 Zn2 N1 105.2(2) . .
O1 Zn2 N1 97.9(2) 2_666 .
O1 Zn2 Zn1 124.94(13) . .
O1 Zn2 Zn1 129.08(12) 2_666 .
N1 Zn2 Zn1 112.62(15) . .
O1 Zn2 Zn2 40.40(12) . 2_666
O1 Zn2 Zn2 40.39(13) 2_666 2_666
N1 Zn2 Zn2 105.20(15) . 2_666
Zn1 Zn2 Zn2 142.17(5) . 2_666
C11 O1 Zn2 124.4(4) . .
C11 O1 Zn2 133.4(4) . 2_666
Zn2 O1 Zn2 99.21(19) . 2_666
C21 N1 C25 115.8(6) . .
C21 N1 Zn2 122.6(4) . .
C25 N1 Zn2 121.5(5) . .
C23 N2 C26 123.7(7) . .
C23 N2 C29 123.6(7) . .
C26 N2 C29 112.1(7) . .
C2 C1 C5 107.4(8) . .
C2 C1 C6 127.7(10) . .
C5 C1 C6 124.7(10) . .
C2 C1 Zn1 73.3(4) . .
C5 C1 Zn1 71.4(4) . .
C6 C1 Zn1 124.5(7) . .
C1 C2 C3 107.9(8) . .
C1 C2 C7 123.0(10) . .
C3 C2 C7 129.1(10) . .
C1 C2 Zn1 71.6(4) . .
C3 C2 Zn1 71.9(4) . .
C7 C2 Zn1 122.2(7) . .
C2 C3 C4 109.0(8) . .
C2 C3 C8 123.2(9) . .
C4 C3 C8 127.8(9) . .
C2 C3 Zn1 72.9(5) . .
C4 C3 Zn1 72.2(4) . .
C8 C3 Zn1 122.2(6) . .
C5 C4 C3 106.5(7) . .
C5 C4 C9 125.2(8) . .
C3 C4 C9 128.3(8) . .
C5 C4 Zn1 71.4(4) . .
C3 C4 Zn1 72.2(4) . .
C9 C4 Zn1 121.5(5) . .
C4 C5 C1 109.2(7) . .
C4 C5 C10 125.8(9) . .
C1 C5 C10 124.8(9) . .
C4 C5 Zn1 73.3(4) . .
C1 C5 Zn1 72.6(4) . .
C10 C5 Zn1 124.6(6) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 C12 112.6(5) . .
O1 C11 C16 110.4(6) . .
C12 C11 C16 110.2(6) . .
O1 C11 C15 111.4(5) . .
C12 C11 C15 101.1(5) . .
C16 C11 C15 110.8(6) . .
C13 C12 C17 128.6(7) . .
C13 C12 C11 109.9(6) . .
C17 C12 C11 121.4(7) . .
C12 C13 C14 109.2(6) . .
C12 C13 C18 128.8(8) . .
C14 C13 C18 122.0(7) . .
C15 C14 C13 109.3(6) . .
C15 C14 C19 128.7(7) . .
C13 C14 C19 121.9(7) . .
C14 C15 C20 129.3(7) . .
C14 C15 C11 110.4(6) . .
C20 C15 C11 120.3(6) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 124.7(6) . .
N1 C21 H21 117.6 . .
C22 C21 H21 117.6 . .
C21 C22 C23 120.3(7) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N2 C23 C22 123.6(7) . .
N2 C23 C24 121.6(7) . .
C22 C23 C24 114.8(6) . .
C25 C24 C23 120.5(7) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N1 C25 C24 123.6(7) . .
N1 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
N2 C26 C27 104.8(8) . .
N2 C26 H26A 110.8 . .
C27 C26 H26A 110.8 . .
N2 C26 H26B 110.8 . .
C27 C26 H26B 110.8 . .
H26A C26 H26B 108.9 . .
C28 C27 C26 107.9(9) . .
C28 C27 H27A 110.1 . .
C26 C27 H27A 110.1 . .
C28 C27 H27B 110.1 . .
C26 C27 H27B 110.1 . .
H27A C27 H27B 108.4 . .
C27 C28 C29 109.6(9) . .
C27 C28 H28A 109.8 . .
C29 C28 H28A 109.7 . .
C27 C28 H28B 109.7 . .
C29 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
N2 C29 C28 104.0(8) . .
N2 C29 H29A 111.0 . .
C28 C29 H29A 111.0 . .
N2 C29 H29B 111.0 . .
C28 C29 H29B 111.0 . .
H29A C29 H29B 109.0 . .
C31 C30 C35 119.7(9) . .
C31 C30 C36 120.7(9) . .
C35 C30 C36 119.6(9) . .
C30 C31 C32 120.8(10) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 119.3(11) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 119.7(10) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.9(11) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C30 119.4(10) . .
C34 C35 H35 120.3 . .
C30 C35 H35 120.3 . .
C30 C36 H36A 109.5 . .
C30 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C30 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C5 2.322(7) .
Zn1 C1 2.338(7) .
Zn1 C4 2.347(7) .
Zn1 C3 2.347(8) .
Zn1 C2 2.360(8) .
Zn1 Zn2 2.3664(10) .
Zn2 O1 2.003(5) .
Zn2 O1 2.004(4) 2_666
Zn2 N1 2.124(5) .
Zn2 Zn2 3.0512(14) 2_666
O1 C11 1.409(8) .
O1 Zn2 2.004(4) 2_666
N1 C21 1.336(9) .
N1 C25 1.346(9) .
N2 C23 1.347(9) .
N2 C26 1.456(10) .
N2 C29 1.467(11) .
C1 C2 1.416(14) .
C1 C5 1.439(12) .
C1 C6 1.535(14) .
C2 C3 1.424(13) .
C2 C7 1.509(14) .
C3 C4 1.436(11) .
C3 C8 1.506(14) .
C4 C5 1.416(11) .
C4 C9 1.488(11) .
C5 C10 1.495(13) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.536(9) .
C11 C16 1.539(10) .
C11 C15 1.542(9) .
C12 C13 1.346(11) .
C12 C17 1.487(10) .
C13 C14 1.491(10) .
C13 C18 1.501(10) .
C14 C15 1.332(10) .
C14 C19 1.500(10) .
C15 C20 1.496(9) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.371(10) .
C21 H21 0.9500 .
C22 C23 1.398(10) .
C22 H22 0.9500 .
C23 C24 1.418(10) .
C24 C25 1.371(10) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.506(13) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.437(17) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.498(13) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.361(13) .
C30 C35 1.397(12) .
C30 C36 1.511(14) .
C31 C32 1.392(15) .
C31 H31 0.9500 .
C32 C33 1.378(17) .
C32 H32 0.9500 .
C33 C34 1.383(18) .
C33 H33 0.9500 .
C34 C35 1.368(15) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
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_4
C5 Zn1 Zn2 O1 -48.7(5) . .
C1 Zn1 Zn2 O1 56.3(8) . .
C4 Zn1 Zn2 O1 -110.9(3) . .
C3 Zn1 Zn2 O1 -165.5(4) . .
C2 Zn1 Zn2 O1 137.9(5) . .
C5 Zn1 Zn2 O1 -157.1(5) . 2_666
C1 Zn1 Zn2 O1 -52.1(8) . 2_666
C4 Zn1 Zn2 O1 140.7(3) . 2_666
C3 Zn1 Zn2 O1 86.1(4) . 2_666
C2 Zn1 Zn2 O1 29.4(5) . 2_666
C5 Zn1 Zn2 N1 80.9(5) . .
C1 Zn1 Zn2 N1 -174.1(8) . .
C4 Zn1 Zn2 N1 18.7(3) . .
C3 Zn1 Zn2 N1 -35.8(4) . .
C2 Zn1 Zn2 N1 -92.5(5) . .
C5 Zn1 Zn2 Zn2 -100.8(5) . 2_666
C1 Zn1 Zn2 Zn2 4.3(8) . 2_666
C4 Zn1 Zn2 Zn2 -163.0(3) . 2_666
C3 Zn1 Zn2 Zn2 142.5(3) . 2_666
C2 Zn1 Zn2 Zn2 85.8(5) . 2_666
O1 Zn2 O1 C11 -162.6(5) 2_666 .
N1 Zn2 O1 C11 -66.9(5) . .
Zn1 Zn2 O1 C11 65.6(5) . .
Zn2 Zn2 O1 C11 -162.6(5) 2_666 .
O1 Zn2 O1 Zn2 0.0 2_666 2_666
N1 Zn2 O1 Zn2 95.7(2) . 2_666
Zn1 Zn2 O1 Zn2 -131.74(12) . 2_666
O1 Zn2 N1 C21 -59.4(6) . .
O1 Zn2 N1 C21 23.1(6) 2_666 .
Zn1 Zn2 N1 C21 161.4(6) . .
Zn2 Zn2 N1 C21 -17.5(6) 2_666 .
O1 Zn2 N1 C25 120.7(6) . .
O1 Zn2 N1 C25 -156.7(6) 2_666 .
Zn1 Zn2 N1 C25 -18.4(6) . .
Zn2 Zn2 N1 C25 162.7(5) 2_666 .
C5 Zn1 C1 C2 -115.5(8) . .
C4 Zn1 C1 C2 -78.8(6) . .
C3 Zn1 C1 C2 -37.1(5) . .
Zn2 Zn1 C1 C2 110.8(8) . .
C4 Zn1 C1 C5 36.7(5) . .
C3 Zn1 C1 C5 78.4(5) . .
C2 Zn1 C1 C5 115.5(8) . .
Zn2 Zn1 C1 C5 -133.7(6) . .
C5 Zn1 C1 C6 119.8(12) . .
C4 Zn1 C1 C6 156.5(11) . .
C3 Zn1 C1 C6 -161.8(11) . .
C2 Zn1 C1 C6 -124.7(12) . .
Zn2 Zn1 C1 C6 -13.9(16) . .
C5 C1 C2 C3 -0.6(8) . .
C6 C1 C2 C3 -175.8(9) . .
Zn1 C1 C2 C3 63.1(5) . .
C5 C1 C2 C7 179.3(8) . .
C6 C1 C2 C7 4.2(14) . .
Zn1 C1 C2 C7 -116.9(9) . .
C5 C1 C2 Zn1 -63.7(5) . .
C6 C1 C2 Zn1 121.1(10) . .
C5 Zn1 C2 C1 38.3(5) . .
C4 Zn1 C2 C1 79.7(6) . .
C3 Zn1 C2 C1 116.7(8) . .
Zn2 Zn1 C2 C1 -145.1(5) . .
C5 Zn1 C2 C3 -78.5(5) . .
C1 Zn1 C2 C3 -116.7(8) . .
C4 Zn1 C2 C3 -37.1(5) . .
Zn2 Zn1 C2 C3 98.2(6) . .
C5 Zn1 C2 C7 156.2(11) . .
C1 Zn1 C2 C7 118.0(12) . .
C4 Zn1 C2 C7 -162.4(11) . .
C3 Zn1 C2 C7 -125.3(12) . .
Zn2 Zn1 C2 C7 -27.1(13) . .
C1 C2 C3 C4 0.6(9) . .
C7 C2 C3 C4 -179.3(9) . .
Zn1 C2 C3 C4 63.6(5) . .
C1 C2 C3 C8 179.3(8) . .
C7 C2 C3 C8 -0.6(14) . .
Zn1 C2 C3 C8 -117.7(8) . .
C1 C2 C3 Zn1 -62.9(5) . .
C7 C2 C3 Zn1 117.1(9) . .
C5 Zn1 C3 C2 79.3(6) . .
C1 Zn1 C3 C2 36.9(5) . .
C4 Zn1 C3 C2 117.2(7) . .
Zn2 Zn1 C3 C2 -128.1(5) . .
C5 Zn1 C3 C4 -37.9(5) . .
C1 Zn1 C3 C4 -80.3(5) . .
C2 Zn1 C3 C4 -117.2(7) . .
Zn2 Zn1 C3 C4 114.8(4) . .
C5 Zn1 C3 C8 -161.8(10) . .
C1 Zn1 C3 C8 155.8(10) . .
C4 Zn1 C3 C8 -124.0(11) . .
C2 Zn1 C3 C8 118.9(11) . .
Zn2 Zn1 C3 C8 -9.2(11) . .
C2 C3 C4 C5 -0.4(8) . .
C8 C3 C4 C5 -179.0(8) . .
Zn1 C3 C4 C5 63.6(5) . .
C2 C3 C4 C9 179.5(7) . .
C8 C3 C4 C9 0.9(13) . .
Zn1 C3 C4 C9 -116.5(7) . .
C2 C3 C4 Zn1 -64.0(5) . .
C8 C3 C4 Zn1 117.4(9) . .
C1 Zn1 C4 C5 -37.4(5) . .
C3 Zn1 C4 C5 -115.0(7) . .
C2 Zn1 C4 C5 -78.4(5) . .
Zn2 Zn1 C4 C5 137.7(4) . .
C5 Zn1 C4 C3 115.0(7) . .
C1 Zn1 C4 C3 77.6(6) . .
C2 Zn1 C4 C3 36.6(5) . .
Zn2 Zn1 C4 C3 -107.3(5) . .
C5 Zn1 C4 C9 -120.5(9) . .
C1 Zn1 C4 C9 -157.9(8) . .
C3 Zn1 C4 C9 124.5(9) . .
C2 Zn1 C4 C9 161.1(8) . .
Zn2 Zn1 C4 C9 17.2(9) . .
C3 C4 C5 C1 0.1(8) . .
C9 C4 C5 C1 -179.8(7) . .
Zn1 C4 C5 C1 64.2(5) . .
C3 C4 C5 C10 174.8(8) . .
C9 C4 C5 C10 -5.1(12) . .
Zn1 C4 C5 C10 -121.0(8) . .
C3 C4 C5 Zn1 -64.2(5) . .
C9 C4 C5 Zn1 115.9(7) . .
C2 C1 C5 C4 0.3(8) . .
C6 C1 C5 C4 175.7(9) . .
Zn1 C1 C5 C4 -64.7(5) . .
C2 C1 C5 C10 -174.5(8) . .
C6 C1 C5 C10 0.9(13) . .
Zn1 C1 C5 C10 120.5(8) . .
C2 C1 C5 Zn1 65.0(5) . .
C6 C1 C5 Zn1 -119.6(9) . .
C1 Zn1 C5 C4 117.0(7) . .
C3 Zn1 C5 C4 38.2(5) . .
C2 Zn1 C5 C4 79.7(5) . .
Zn2 Zn1 C5 C4 -96.2(6) . .
C4 Zn1 C5 C1 -117.0(7) . .
C3 Zn1 C5 C1 -78.7(6) . .
C2 Zn1 C5 C1 -37.3(5) . .
Zn2 Zn1 C5 C1 146.9(5) . .
C1 Zn1 C5 C10 -120.7(11) . .
C4 Zn1 C5 C10 122.4(10) . .
C3 Zn1 C5 C10 160.6(10) . .
C2 Zn1 C5 C10 -158.0(10) . .
Zn2 Zn1 C5 C10 26.2(12) . .
Zn2 O1 C11 C12 63.1(6) . .
Zn2 O1 C11 C12 -93.0(7) 2_666 .
Zn2 O1 C11 C16 -173.2(4) . .
Zn2 O1 C11 C16 30.7(8) 2_666 .
Zn2 O1 C11 C15 -49.7(7) . .
Zn2 O1 C11 C15 154.2(4) 2_666 .
O1 C11 C12 C13 -116.7(7) . .
C16 C11 C12 C13 119.5(7) . .
C15 C11 C12 C13 2.3(8) . .
O1 C11 C12 C17 61.9(9) . .
C16 C11 C12 C17 -61.9(9) . .
C15 C11 C12 C17 -179.1(7) . .
C17 C12 C13 C14 178.6(8) . .
C11 C12 C13 C14 -2.9(8) . .
C17 C12 C13 C18 -1.9(14) . .
C11 C12 C13 C18 176.6(8) . .
C12 C13 C14 C15 2.4(9) . .
C18 C13 C14 C15 -177.1(7) . .
C12 C13 C14 C19 -178.5(8) . .
C18 C13 C14 C19 2.0(12) . .
C13 C14 C15 C20 177.8(7) . .
C19 C14 C15 C20 -1.3(14) . .
C13 C14 C15 C11 -0.8(8) . .
C19 C14 C15 C11 -179.9(8) . .
O1 C11 C15 C14 119.1(6) . .
C12 C11 C15 C14 -0.8(8) . .
C16 C11 C15 C14 -117.6(7) . .
O1 C11 C15 C20 -59.6(8) . .
C12 C11 C15 C20 -179.5(7) . .
C16 C11 C15 C20 63.7(8) . .
C25 N1 C21 C22 1.2(13) . .
Zn2 N1 C21 C22 -178.6(7) . .
N1 C21 C22 C23 1.7(14) . .
C26 N2 C23 C22 -3.2(13) . .
C29 N2 C23 C22 -173.6(9) . .
C26 N2 C23 C24 178.2(9) . .
C29 N2 C23 C24 7.8(13) . .
C21 C22 C23 N2 177.2(8) . .
C21 C22 C23 C24 -4.1(12) . .
N2 C23 C24 C25 -177.4(8) . .
C22 C23 C24 C25 3.9(12) . .
C21 N1 C25 C24 -1.5(12) . .
Zn2 N1 C25 C24 178.4(7) . .
C23 C24 C25 N1 -1.2(14) . .
C23 N2 C26 C27 -165.3(10) . .
C29 N2 C26 C27 6.1(12) . .
N2 C26 C27 C28 -11.6(15) . .
C26 C27 C28 C29 13.0(17) . .
C23 N2 C29 C28 172.8(10) . .
C26 N2 C29 C28 1.5(13) . .
C27 C28 C29 N2 -9.0(16) . .
C35 C30 C31 C32 2.4(14) . .
C36 C30 C31 C32 -177.7(10) . .
C30 C31 C32 C33 -1.2(16) . .
C31 C32 C33 C34 -1.6(17) . .
C32 C33 C34 C35 3.1(17) . .
C33 C34 C35 C30 -1.9(15) . .
C31 C30 C35 C34 -0.9(14) . .
C36 C30 C35 C34 179.2(10) . .
