#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/93/4069346.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_4069346
loop_
_publ_author_name
'Pettersen, Anna'
'Lennartson, Anders'
'Håkansson, Mikael'
_publ_section_title
;
 Synthesis and Total Spontaneous Resolution of an Octanuclear
 Organo(oxo)zinc Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3567
_journal_paper_doi               10.1021/om900153g
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H80 N8 O4 Zn8, 2(C5 H5 N)'
_chemical_formula_sum            'C66 H90 N10 O4 Zn8'
_chemical_formula_weight         1610.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-07T20:01:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.532(2)
_cell_length_b                   16.532(2)
_cell_length_c                   26.081(3)
_cell_measurement_reflns_used    50277
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.91
_cell_volume                     7128.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku R-Axis IIc image plate system'
_diffrn_measurement_method       'oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50277
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count area
_diffrn_standards_interval_time  area
_diffrn_standards_number         area
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear, Rigaku/MSC'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack (1983), 2921 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+5.8547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                6567
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900153g_si_001.cif
_cod_data_source_block           import02
_cod_original_sg_symbol_Hall     P4abw2nw
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               4069346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
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
C1 C 0.5135(4) 0.3255(3) 0.3510(2) 0.0714(18) Uani 1 1 d . . .
H1A H 0.5667 0.3212 0.3665 0.086 Uiso 1 1 calc R . .
H1B H 0.4774 0.3466 0.3771 0.086 Uiso 1 1 calc R . .
C2 C 0.4876(5) 0.2470(4) 0.3391(3) 0.114(3) Uani 1 1 d . . .
H2A H 0.4873 0.2147 0.3697 0.171 Uiso 1 1 calc R . .
H2B H 0.5238 0.2235 0.3145 0.171 Uiso 1 1 calc R . .
H2C H 0.434 0.2491 0.325 0.171 Uiso 1 1 calc R . .
C3 C 0.5448(3) 0.6763(3) 0.32742(17) 0.0465(11) Uani 1 1 d . . .
H3A H 0.5925 0.663 0.3474 0.056 Uiso 1 1 calc R . .
H3B H 0.559 0.7215 0.3055 0.056 Uiso 1 1 calc R . .
C4 C 0.4801(4) 0.7043(3) 0.3639(2) 0.0687(17) Uani 1 1 d . . .
H4A H 0.4996 0.7498 0.3831 0.103 Uiso 1 1 calc R . .
H4B H 0.4665 0.6611 0.3869 0.103 Uiso 1 1 calc R . .
H4C H 0.4329 0.7199 0.3448 0.103 Uiso 1 1 calc R . .
C5 C 0.3709(3) 0.5085(3) 0.42336(19) 0.0567(12) Uani 1 1 d . . .
H5A H 0.3738 0.4526 0.4345 0.068 Uiso 1 1 calc R A 1
H5B H 0.4229 0.5328 0.431 0.068 Uiso 1 1 calc R A 1
C6A C 0.3077(14) 0.551(3) 0.4573(9) 0.059(8) Uani 0.39(6) 1 d P B 1
H6A1 H 0.3229 0.5458 0.4927 0.089 Uiso 0.39(6) 1 calc PR B 1
H6A2 H 0.2557 0.5263 0.4521 0.089 Uiso 0.39(6) 1 calc PR B 1
H6A3 H 0.3049 0.6072 0.4483 0.089 Uiso 0.39(6) 1 calc PR B 1
C6B C 0.3014(12) 0.509(3) 0.4558(7) 0.107(8) Uani 0.61(6) 1 d P B 2
H6B1 H 0.3183 0.5097 0.491 0.161 Uiso 0.61(6) 1 calc PR B 2
H6B2 H 0.2701 0.4607 0.4496 0.161 Uiso 0.61(6) 1 calc PR B 2
H6B3 H 0.2691 0.5555 0.4486 0.161 Uiso 0.61(6) 1 calc PR B 2
C7 C 0.7954(4) 0.5990(4) 0.2968(2) 0.078(2) Uani 1 1 d . . .
H7A H 0.8291 0.5796 0.2689 0.094 Uiso 1 1 calc R C 1
H7B H 0.7675 0.6463 0.2837 0.094 Uiso 1 1 calc R C 1
C8A C 0.8494(19) 0.6284(17) 0.3337(9) 0.105(11) Uani 0.37(2) 1 d P D 1
H8A1 H 0.8838 0.6685 0.3186 0.157 Uiso 0.37(2) 1 calc PR D 1
H8A2 H 0.8818 0.5846 0.3465 0.157 Uiso 0.37(2) 1 calc PR D 1
H8A3 H 0.8195 0.6521 0.3615 0.157 Uiso 0.37(2) 1 calc PR D 1
C8B C 0.7930(8) 0.6674(7) 0.3307(3) 0.061(4) Uani 0.63(2) 1 d P D 2
H8B1 H 0.8368 0.7034 0.3227 0.092 Uiso 0.63(2) 1 calc PR D 2
H8B2 H 0.798 0.6492 0.3655 0.092 Uiso 0.63(2) 1 calc PR D 2
H8B3 H 0.7425 0.6953 0.3265 0.092 Uiso 0.63(2) 1 calc PR D 2
C9 C 0.2901(3) 0.3508(3) 0.29886(18) 0.0429(10) Uani 1 1 d . B .
H9 H 0.3409 0.35 0.2835 0.052 Uiso 1 1 calc R . .
C10 C 0.2385(4) 0.2865(4) 0.2897(2) 0.0602(14) Uani 1 1 d . . .
H10 H 0.2541 0.2438 0.2688 0.072 Uiso 1 1 calc R . .
C11 C 0.1644(4) 0.2873(5) 0.3121(2) 0.075(2) Uani 1 1 d . . .
H11 H 0.1285 0.2448 0.3069 0.09 Uiso 1 1 calc R . .
C12 C 0.1432(4) 0.3516(6) 0.3427(3) 0.087(2) Uani 1 1 d . . .
H12 H 0.0928 0.3535 0.3585 0.105 Uiso 1 1 calc R . .
C13 C 0.1980(3) 0.4128(4) 0.3492(2) 0.0617(14) Uani 1 1 d . B .
H13 H 0.1832 0.4566 0.3695 0.074 Uiso 1 1 calc R . .
C14 C 0.2431(4) 0.5908(4) 0.2713(2) 0.0689(17) Uani 1 1 d . B .
H14 H 0.262 0.5482 0.2513 0.083 Uiso 1 1 calc R . .
C15 C 0.1853(4) 0.6394(4) 0.2501(3) 0.081(2) Uani 1 1 d . . .
H15 H 0.1638 0.6289 0.2178 0.097 Uiso 1 1 calc R . .
C16 C 0.1604(4) 0.7045(5) 0.2786(4) 0.093(3) Uani 1 1 d . . .
H16 H 0.1223 0.7402 0.2654 0.111 Uiso 1 1 calc R . .
C17 C 0.1911(5) 0.7164(4) 0.3255(3) 0.090(2) Uani 1 1 d . . .
H17 H 0.1738 0.7602 0.3451 0.107 Uiso 1 1 calc R . .
C18 C 0.2496(4) 0.6625(4) 0.3454(3) 0.0727(19) Uani 1 1 d . B .
H18 H 0.2709 0.6712 0.3779 0.087 Uiso 1 1 calc R . .
C19 C 0.6212(3) 0.4886(3) 0.40924(16) 0.0473(10) Uani 1 1 d . D .
H19 H 0.5756 0.4997 0.3896 0.057 Uiso 1 1 calc R . .
C20 C 0.6116(4) 0.4666(4) 0.4595(2) 0.0668(16) Uani 1 1 d . . .
H20 H 0.56 0.4605 0.4732 0.08 Uiso 1 1 calc R . .
C21 C 0.6773(4) 0.4538(4) 0.4892(2) 0.0749(19) Uani 1 1 d . . .
H21 H 0.6714 0.4421 0.5238 0.09 Uiso 1 1 calc R . .
C22 C 0.7527(4) 0.4584(4) 0.4675(2) 0.0717(18) Uani 1 1 d . . .
H22 H 0.7989 0.4469 0.4866 0.086 Uiso 1 1 calc R . .
C23 C 0.7580(3) 0.4804(4) 0.4170(2) 0.0621(15) Uani 1 1 d . D .
H23 H 0.8091 0.4857 0.4025 0.075 Uiso 1 1 calc R . .
C24 C 0.7368(5) 0.3311(4) 0.3156(3) 0.082(2) Uani 1 1 d . D .
H24 H 0.6838 0.3327 0.3274 0.099 Uiso 1 1 calc R . .
C25 C 0.7769(7) 0.2585(6) 0.3155(4) 0.147(5) Uani 1 1 d . . .
H25 H 0.7515 0.2111 0.326 0.176 Uiso 1 1 calc R . .
C26 C 0.8582(9) 0.2589(8) 0.2990(4) 0.180(7) Uani 1 1 d . . .
H26 H 0.8898 0.2125 0.302 0.216 Uiso 1 1 calc R . .
C27 C 0.8891(5) 0.3260(8) 0.2791(4) 0.142(5) Uani 1 1 d . . .
H27 H 0.9401 0.3244 0.264 0.17 Uiso 1 1 calc R . .
C28 C 0.8474(4) 0.3973(5) 0.2804(3) 0.086(2) Uani 1 1 d . D .
H28 H 0.8713 0.4446 0.2684 0.104 Uiso 1 1 calc R . .
N1 N 0.2715(2) 0.4129(2) 0.32802(13) 0.0392(8) Uani 1 1 d . . .
N2 N 0.2747(2) 0.5989(2) 0.31755(16) 0.0498(10) Uani 1 1 d . . .
N3 N 0.6935(2) 0.4946(3) 0.38762(13) 0.0453(9) Uani 1 1 d . . .
N4 N 0.7707(2) 0.3990(3) 0.29938(16) 0.0554(11) Uani 1 1 d . . .
C30 C 1.0974(4) 0.4419(4) 0.1652(3) 0.085(2) Uani 1 1 d . . .
H30 H 1.1437 0.412 0.1579 0.102 Uiso 1 1 calc R . .
O1 O 0.43323(15) 0.49669(16) 0.29313(9) 0.0308(5) Uani 1 1 d . . .
O2 O 0.60627(15) 0.49272(16) 0.28082(10) 0.0335(6) Uani 1 1 d . . .
Zn1 Zn 0.52071(3) 0.40840(3) 0.295495(17) 0.03194(10) Uani 1 1 d . B .
Zn2 Zn 0.51944(3) 0.58165(2) 0.282471(15) 0.02820(10) Uani 1 1 d . B .
Zn3 Zn 0.35889(3) 0.50748(3) 0.347113(17) 0.03518(11) Uani 1 1 d . B .
Zn4 Zn 0.71008(3) 0.51527(3) 0.305604(19) 0.03894(12) Uani 1 1 d . B .
C32 C 0.9852(4) 0.5146(5) 0.1403(4) 0.103(3) Uani 1 1 d . . .
H32 H 0.9519 0.5368 0.1152 0.123 Uiso 1 1 calc R . .
C33 C 0.9671(5) 0.5237(5) 0.1905(5) 0.105(3) Uani 1 1 d . . .
H33 H 0.9209 0.553 0.1987 0.125 Uiso 1 1 calc R . .
C31 C 1.0530(4) 0.4727(6) 0.1269(3) 0.097(3) Uani 1 1 d . . .
H31 H 1.0677 0.4658 0.0927 0.117 Uiso 1 1 calc R . .
C29 C 1.0747(5) 0.4544(6) 0.2148(4) 0.105(3) Uani 1 1 d . . .
H29 H 1.1073 0.4336 0.2407 0.127 Uiso 1 1 calc R . .
N5 N 1.0094(5) 0.4943(6) 0.2279(3) 0.121(3) 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 0 '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 0.006 '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
C2 C1 Zn1 119.5(5) . .
C2 C1 H1A 107.4 . .
Zn1 C1 H1A 107.4 . .
C2 C1 H1B 107.4 . .
Zn1 C1 H1B 107.4 . .
H1A C1 H1B 107 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 Zn2 117.5(4) . .
C4 C3 H3A 107.9 . .
Zn2 C3 H3A 107.9 . .
C4 C3 H3B 107.9 . .
Zn2 C3 H3B 107.9 . .
H3A C3 H3B 107.2 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6B C5 Zn3 120.6(9) . .
C6A C5 Zn3 120.6(9) . .
C6B C5 H5A 82.2 . .
C6A C5 H5A 107.2 . .
Zn3 C5 H5A 107.2 . .
C6B C5 H5B 126.3 . .
C6A C5 H5B 107.2 . .
Zn3 C5 H5B 107.2 . .
H5A C5 H5B 106.8 . .
C5 C6A H6A1 109.5 . .
C5 C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5 C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5 C6B H6B1 109.5 . .
C5 C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5 C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C8A C7 C8B 47.2(13) . .
C8A C7 Zn4 127.8(9) . .
C8B C7 Zn4 117.2(5) . .
C8A C7 H7A 105.4 . .
C8B C7 H7A 137.5 . .
Zn4 C7 H7A 105.4 . .
C8A C7 H7B 105.4 . .
C8B C7 H7B 64.4 . .
Zn4 C7 H7B 105.4 . .
H7A C7 H7B 106 . .
C7 C8A H8A1 109.5 . .
C7 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7 C8B H8B1 109.5 . .
C7 C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7 C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1 C9 C10 123.7(5) . .
N1 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C11 C10 C9 118.4(6) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 119.2(5) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 118.4(5) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
N1 C13 C12 123.5(6) . .
N1 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
N2 C14 C15 125.9(6) . .
N2 C14 H14 117 . .
C15 C14 H14 117 . .
C14 C15 C16 116.8(8) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C17 C16 C15 119.9(7) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.1(7) . .
C16 C17 H17 120 . .
C18 C17 H17 120 . .
N2 C18 C17 120.5(7) . .
N2 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
N3 C19 C20 122.2(5) . .
N3 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C21 C20 C19 119.7(5) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 119.3(5) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 117.9(5) . .
C23 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
N3 C23 C22 123.3(5) . .
N3 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
N4 C24 C25 122.5(7) . .
N4 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C26 117.2(10) . .
C24 C25 H25 121.4 . .
C26 C25 H25 121.4 . .
C27 C26 C25 119.3(8) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 121.1(8) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
N4 C28 C27 119.8(8) . .
N4 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C9 N1 C13 116.8(4) . .
C9 N1 Zn3 122.4(3) . .
C13 N1 Zn3 120.6(4) . .
C14 N2 C18 116.8(5) . .
C14 N2 Zn3 120.1(4) . .
C18 N2 Zn3 123.0(4) . .
C19 N3 C23 117.6(4) . .
C19 N3 Zn4 122.8(3) . .
C23 N3 Zn4 119.4(3) . .
C24 N4 C28 119.5(6) . .
C24 N4 Zn4 122.1(4) . .
C28 N4 Zn4 118.3(5) . .
C31 C30 C29 119.9(7) . .
C31 C30 H30 120 . .
C29 C30 H30 120 . .
Zn3 O1 Zn2 132.06(13) . 5_665
Zn3 O1 Zn2 119.94(13) . .
Zn2 O1 Zn2 92.50(10) 5_665 .
Zn3 O1 Zn1 120.37(13) . .
Zn2 O1 Zn1 91.22(10) 5_665 .
Zn2 O1 Zn1 90.08(10) . .
Zn4 O2 Zn1 118.23(13) . 5_665
Zn4 O2 Zn1 135.50(14) . .
Zn1 O2 Zn1 91.53(10) 5_665 .
Zn4 O2 Zn2 119.40(13) . .
Zn1 O2 Zn2 90.89(10) 5_665 .
Zn1 O2 Zn2 90.03(10) . .
C1 Zn1 O2 128.8(2) . 5_665
C1 Zn1 O2 130.67(18) . .
O2 Zn1 O2 88.46(10) 5_665 .
C1 Zn1 O1 117.8(2) . .
O2 Zn1 O1 88.76(10) 5_665 .
O2 Zn1 O1 89.83(10) . .
C1 Zn1 Zn2 140.0(2) . .
O2 Zn1 Zn2 90.14(7) 5_665 .
O2 Zn1 Zn2 45.44(8) . .
O1 Zn1 Zn2 44.46(7) . .
C1 Zn1 Zn1 153.7(2) . 5_665
O2 Zn1 Zn1 44.30(7) 5_665 5_665
O2 Zn1 Zn1 44.16(8) . 5_665
O1 Zn1 Zn1 88.44(7) . 5_665
Zn2 Zn1 Zn1 60.289(14) . 5_665
C1 Zn1 Zn2 139.06(18) . 5_665
O2 Zn1 Zn2 45.08(8) 5_665 5_665
O2 Zn1 Zn2 89.53(7) . 5_665
O1 Zn1 Zn2 43.69(7) . 5_665
Zn2 Zn1 Zn2 60.330(19) . 5_665
Zn1 Zn1 Zn2 59.679(15) 5_665 5_665
C3 Zn2 O1 134.46(16) . 5_665
C3 Zn2 O1 127.69(16) . .
O1 Zn2 O1 87.50(10) 5_665 .
C3 Zn2 O2 115.19(17) . .
O1 Zn2 O2 89.11(10) 5_665 .
O1 Zn2 O2 89.91(10) . .
C3 Zn2 Zn1 134.95(15) . .
O1 Zn2 Zn1 89.71(7) 5_665 .
O1 Zn2 Zn1 45.46(7) . .
O2 Zn2 Zn1 44.52(7) . .
C3 Zn2 Zn1 141.34(14) . 5_665
O1 Zn2 Zn1 45.09(7) 5_665 5_665
O1 Zn2 Zn1 88.92(7) . 5_665
O2 Zn2 Zn1 44.03(7) . 5_665
Zn1 Zn2 Zn1 60.03(2) . 5_665
C3 Zn2 Zn2 155.75(15) . 5_665
O1 Zn2 Zn2 43.96(7) 5_665 5_665
O1 Zn2 Zn2 43.54(7) . 5_665
O2 Zn2 Zn2 88.75(7) . 5_665
Zn1 Zn2 Zn2 60.138(15) . 5_665
Zn1 Zn2 Zn2 59.532(14) 5_665 5_665
O1 Zn3 C5 132.99(17) . .
O1 Zn3 N1 101.17(12) . .
C5 Zn3 N1 107.35(18) . .
O1 Zn3 N2 102.54(12) . .
C5 Zn3 N2 114.0(2) . .
N1 Zn3 N2 89.63(15) . .
O2 Zn4 C7 138.5(2) . .
O2 Zn4 N4 102.74(15) . .
C7 Zn4 N4 106.3(3) . .
O2 Zn4 N3 101.06(13) . .
C7 Zn4 N3 108.16(19) . .
N4 Zn4 N3 89.58(15) . .
C33 C32 C31 119.2(8) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
N5 C33 C32 124.6(8) . .
N5 C33 H33 117.7 . .
C32 C33 H33 117.7 . .
C30 C31 C32 116.8(8) . .
C30 C31 H31 121.6 . .
C32 C31 H31 121.6 . .
N5 C29 C30 123.5(9) . .
N5 C29 H29 118.3 . .
C30 C29 H29 118.3 . .
C33 N5 C29 115.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.402(8) .
C1 Zn1 1.996(5) .
C1 H1A 0.97 .
C1 H1B 0.97 .
C2 H2A 0.96 .
C2 H2B 0.96 .
C2 H2C 0.96 .
C3 C4 1.504(7) .
C3 Zn2 2.000(4) .
C3 H3A 0.97 .
C3 H3B 0.97 .
C4 H4A 0.96 .
C4 H4B 0.96 .
C4 H4C 0.96 .
C5 C6B 1.427(17) .
C5 C6A 1.54(2) .
C5 Zn3 1.998(5) .
C5 H5A 0.97 .
C5 H5B 0.97 .
C6A H6A1 0.96 .
C6A H6A2 0.96 .
C6A H6A3 0.96 .
C6B H6B1 0.96 .
C6B H6B2 0.96 .
C6B H6B3 0.96 .
C7 C8A 1.401(17) .
C7 C8B 1.437(11) .
C7 Zn4 1.989(5) .
C7 H7A 0.97 .
C7 H7B 0.97 .
C8A H8A1 0.96 .
C8A H8A2 0.96 .
C8A H8A3 0.96 .
C8B H8B1 0.96 .
C8B H8B2 0.96 .
C8B H8B3 0.96 .
C9 N1 1.314(6) .
C9 C10 1.384(7) .
C9 H9 0.93 .
C10 C11 1.355(8) .
C10 H10 0.93 .
C11 C12 1.374(10) .
C11 H11 0.93 .
C12 C13 1.368(9) .
C12 H12 0.93 .
C13 N1 1.335(6) .
C13 H13 0.93 .
C14 N2 1.322(7) .
C14 C15 1.366(8) .
C14 H14 0.93 .
C15 C16 1.371(11) .
C15 H15 0.93 .
C16 C17 1.339(11) .
C16 H16 0.93 .
C17 C18 1.413(10) .
C17 H17 0.93 .
C18 N2 1.344(7) .
C18 H18 0.93 .
C19 N3 1.324(6) .
C19 C20 1.371(7) .
C19 H19 0.93 .
C20 C21 1.349(9) .
C20 H20 0.93 .
C21 C22 1.371(9) .
C21 H21 0.93 .
C22 C23 1.369(7) .
C22 H22 0.93 .
C23 N3 1.334(6) .
C23 H23 0.93 .
C24 N4 1.324(8) .
C24 C25 1.370(10) .
C24 H24 0.93 .
C25 C26 1.412(16) .
C25 H25 0.93 .
C26 C27 1.327(17) .
C26 H26 0.93 .
C27 C28 1.367(12) .
C27 H27 0.93 .
C28 N4 1.362(7) .
C28 H28 0.93 .
N1 Zn3 2.187(4) .
N2 Zn3 2.195(4) .
N3 Zn4 2.183(4) .
N4 Zn4 2.174(5) .
C30 C31 1.341(11) .
C30 C29 1.362(11) .
C30 H30 0.93 .
O1 Zn3 1.877(2) .
O1 Zn2 2.005(2) 5_665
O1 Zn2 2.020(3) .
O1 Zn1 2.056(3) .
O2 Zn4 1.871(2) .
O2 Zn1 2.017(3) 5_665
O2 Zn1 2.022(3) .
O2 Zn2 2.055(3) .
Zn1 O2 2.017(3) 5_665
Zn1 Zn2 2.8842(6) .
Zn1 Zn1 2.8945(9) 5_665
Zn1 Zn2 2.9020(6) 5_665
Zn2 O1 2.005(2) 5_665
Zn2 Zn1 2.9020(6) 5_665
Zn2 Zn2 2.9075(8) 5_665
C32 C33 1.351(13) .
C32 C31 1.363(11) .
C32 H32 0.93 .
C33 N5 1.295(12) .
C33 H33 0.93 .
C31 H31 0.93 .
C29 N5 1.310(11) .
C29 H29 0.93 .
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
N1 C9 C10 C11 -0.1(8) . .
C9 C10 C11 C12 0.3(10) . .
C10 C11 C12 C13 0.1(11) . .
C11 C12 C13 N1 -0.9(11) . .
N2 C14 C15 C16 3.0(11) . .
C14 C15 C16 C17 -1.9(11) . .
C15 C16 C17 C18 0.6(11) . .
C16 C17 C18 N2 -0.3(10) . .
N3 C19 C20 C21 2.9(9) . .
C19 C20 C21 C22 -3.9(10) . .
C20 C21 C22 C23 3.7(11) . .
C21 C22 C23 N3 -2.6(10) . .
N4 C24 C25 C26 2.2(15) . .
C24 C25 C26 C27 -7(2) . .
C25 C26 C27 C28 9(2) . .
C26 C27 C28 N4 -4.3(17) . .
C10 C9 N1 C13 -0.6(7) . .
C10 C9 N1 Zn3 174.2(4) . .
C12 C13 N1 C9 1.1(9) . .
C12 C13 N1 Zn3 -173.7(5) . .
C15 C14 N2 C18 -2.6(9) . .
C15 C14 N2 Zn3 174.3(6) . .
C17 C18 N2 C14 1.1(8) . .
C17 C18 N2 Zn3 -175.6(5) . .
C20 C19 N3 C23 -1.7(8) . .
C20 C19 N3 Zn4 172.5(4) . .
C22 C23 N3 C19 1.6(9) . .
C22 C23 N3 Zn4 -172.8(5) . .
C25 C24 N4 C28 2.0(11) . .
C25 C24 N4 Zn4 -174.7(7) . .
C27 C28 N4 C24 -1.2(11) . .
C27 C28 N4 Zn4 175.7(7) . .
C2 C1 Zn1 O2 -7.6(8) . 5_665
C2 C1 Zn1 O2 -137.8(6) . .
C2 C1 Zn1 O1 105.5(7) . .
C2 C1 Zn1 Zn2 156.7(6) . .
C2 C1 Zn1 Zn1 -71.1(8) . 5_665
C2 C1 Zn1 Zn2 55.2(9) . 5_665
Zn4 O2 Zn1 C1 9.6(4) . .
Zn1 O2 Zn1 C1 144.2(3) 5_665 .
Zn2 O2 Zn1 C1 -124.9(3) . .
Zn4 O2 Zn1 O2 -133.79(16) . 5_665
Zn1 O2 Zn1 O2 0.82(15) 5_665 5_665
Zn2 O2 Zn1 O2 91.71(11) . 5_665
Zn4 O2 Zn1 O1 137.4(2) . .
Zn1 O2 Zn1 O1 -87.94(10) 5_665 .
Zn2 O2 Zn1 O1 2.95(10) . .
Zn4 O2 Zn1 Zn2 134.5(3) . .
Zn1 O2 Zn1 Zn2 -90.89(10) 5_665 .
Zn4 O2 Zn1 Zn1 -134.6(3) . 5_665
Zn2 O2 Zn1 Zn1 90.89(10) . 5_665
Zn4 O2 Zn1 Zn2 -178.9(2) . 5_665
Zn1 O2 Zn1 Zn2 -44.25(8) 5_665 5_665
Zn2 O2 Zn1 Zn2 46.63(8) . 5_665
Zn3 O1 Zn1 C1 9.0(2) . .
Zn2 O1 Zn1 C1 -133.15(19) 5_665 .
Zn2 O1 Zn1 C1 134.35(19) . .
Zn3 O1 Zn1 O2 143.14(15) . 5_665
Zn2 O1 Zn1 O2 1.04(11) 5_665 5_665
Zn2 O1 Zn1 O2 -91.46(10) . 5_665
Zn3 O1 Zn1 O2 -128.39(15) . .
Zn2 O1 Zn1 O2 89.50(11) 5_665 .
Zn2 O1 Zn1 O2 -3.00(10) . .
Zn3 O1 Zn1 Zn2 -125.39(18) . .
Zn2 O1 Zn1 Zn2 92.50(10) 5_665 .
Zn3 O1 Zn1 Zn1 -172.54(14) . 5_665
Zn2 O1 Zn1 Zn1 45.36(8) 5_665 5_665
Zn2 O1 Zn1 Zn1 -47.14(7) . 5_665
Zn3 O1 Zn1 Zn2 142.1(2) . 5_665
Zn2 O1 Zn1 Zn2 -92.50(10) . 5_665
C4 C3 Zn2 O1 112.4(4) . 5_665
C4 C3 Zn2 O1 -20.5(5) . .
C4 C3 Zn2 O2 -131.7(4) . .
C4 C3 Zn2 Zn1 -81.7(5) . .
C4 C3 Zn2 Zn1 -178.5(3) . 5_665
C4 C3 Zn2 Zn2 38.5(7) . 5_665
Zn3 O1 Zn2 C3 6.2(3) . .
Zn2 O1 Zn2 C3 149.3(2) 5_665 .
Zn1 O1 Zn2 C3 -119.5(2) . .
Zn3 O1 Zn2 O1 -142.19(8) . 5_665
Zn2 O1 Zn2 O1 0.84(15) 5_665 5_665
Zn1 O1 Zn2 O1 92.07(10) . 5_665
Zn3 O1 Zn2 O2 128.69(15) . .
Zn2 O1 Zn2 O2 -88.28(11) 5_665 .
Zn1 O1 Zn2 O2 2.95(10) . .
Zn3 O1 Zn2 Zn1 125.75(17) . .
Zn2 O1 Zn2 Zn1 -91.23(10) 5_665 .
Zn3 O1 Zn2 Zn1 172.72(13) . 5_665
Zn2 O1 Zn2 Zn1 -44.25(8) 5_665 5_665
Zn1 O1 Zn2 Zn1 46.97(7) . 5_665
Zn3 O1 Zn2 Zn2 -143.03(19) . 5_665
Zn1 O1 Zn2 Zn2 91.23(10) . 5_665
Zn4 O2 Zn2 C3 -15.5(2) . .
Zn1 O2 Zn2 C3 -139.02(16) 5_665 .
Zn1 O2 Zn2 C3 129.44(17) . .
Zn4 O2 Zn2 O1 124.52(15) . 5_665
Zn1 O2 Zn2 O1 1.04(11) 5_665 5_665
Zn1 O2 Zn2 O1 -90.49(11) . 5_665
Zn4 O2 Zn2 O1 -147.98(15) . .
Zn1 O2 Zn2 O1 88.54(10) 5_665 .
Zn1 O2 Zn2 O1 -3.00(10) . .
Zn4 O2 Zn2 Zn1 -145.0(2) . .
Zn1 O2 Zn2 Zn1 91.53(11) 5_665 .
Zn4 O2 Zn2 Zn1 123.48(19) . 5_665
Zn1 O2 Zn2 Zn1 -91.53(10) . 5_665
Zn4 O2 Zn2 Zn2 168.49(14) . 5_665
Zn1 O2 Zn2 Zn2 45.00(7) 5_665 5_665
Zn1 O2 Zn2 Zn2 -46.53(8) . 5_665
C1 Zn1 Zn2 C3 23.5(4) . .
O2 Zn1 Zn2 C3 -168.6(2) 5_665 .
O2 Zn1 Zn2 C3 -80.9(2) . .
O1 Zn1 Zn2 C3 103.3(2) . .
Zn1 Zn1 Zn2 C3 -134.3(2) 5_665 .
Zn2 Zn1 Zn2 C3 155.9(2) 5_665 .
C1 Zn1 Zn2 O1 -166.5(3) . 5_665
O2 Zn1 Zn2 O1 1.32(11) 5_665 5_665
O2 Zn1 Zn2 O1 89.03(13) . 5_665
O1 Zn1 Zn2 O1 -86.77(12) . 5_665
Zn1 Zn1 Zn2 O1 35.70(8) 5_665 5_665
Zn2 Zn1 Zn2 O1 -34.19(8) 5_665 5_665
C1 Zn1 Zn2 O1 -79.8(3) . .
O2 Zn1 Zn2 O1 88.09(12) 5_665 .
O2 Zn1 Zn2 O1 175.79(14) . .
Zn1 Zn1 Zn2 O1 122.47(10) 5_665 .
Zn2 Zn1 Zn2 O1 52.58(10) 5_665 .
C1 Zn1 Zn2 O2 104.4(3) . .
O2 Zn1 Zn2 O2 -87.70(13) 5_665 .
O1 Zn1 Zn2 O2 -175.79(14) . .
Zn1 Zn1 Zn2 O2 -53.33(11) 5_665 .
Zn2 Zn1 Zn2 O2 -123.21(11) 5_665 .
C1 Zn1 Zn2 Zn1 157.8(3) . 5_665
O2 Zn1 Zn2 Zn1 -34.38(8) 5_665 5_665
O2 Zn1 Zn2 Zn1 53.33(11) . 5_665
O1 Zn1 Zn2 Zn1 -122.47(10) . 5_665
Zn2 Zn1 Zn2 Zn1 -69.89(2) 5_665 5_665
C1 Zn1 Zn2 Zn2 -132.4(3) . 5_665
O2 Zn1 Zn2 Zn2 35.51(8) 5_665 5_665
O2 Zn1 Zn2 Zn2 123.21(11) . 5_665
O1 Zn1 Zn2 Zn2 -52.58(10) . 5_665
Zn1 Zn1 Zn2 Zn2 69.89(2) 5_665 5_665
Zn2 O1 Zn3 C5 170.2(2) 5_665 .
Zn2 O1 Zn3 C5 -63.9(3) . .
Zn1 O1 Zn3 C5 46.0(3) . .
Zn2 O1 Zn3 N1 43.3(2) 5_665 .
Zn2 O1 Zn3 N1 169.28(15) . .
Zn1 O1 Zn3 N1 -80.89(17) . .
Zn2 O1 Zn3 N2 -48.8(2) 5_665 .
Zn2 O1 Zn3 N2 77.15(18) . .
Zn1 O1 Zn3 N2 -173.01(17) . .
C6B C5 Zn3 O1 -173(2) . .
C6A C5 Zn3 O1 155.4(18) . .
C6B C5 Zn3 N1 -48(2) . .
C6A C5 Zn3 N1 -79.9(19) . .
C6B C5 Zn3 N2 49(2) . .
C6A C5 Zn3 N2 17.6(19) . .
C9 N1 Zn3 O1 22.5(4) . .
C13 N1 Zn3 O1 -162.9(4) . .
C9 N1 Zn3 C5 -119.7(4) . .
C13 N1 Zn3 C5 54.9(4) . .
C9 N1 Zn3 N2 125.2(4) . .
C13 N1 Zn3 N2 -60.2(4) . .
C14 N2 Zn3 O1 49.8(4) . .
C18 N2 Zn3 O1 -133.5(4) . .
C14 N2 Zn3 C5 -160.4(4) . .
C18 N2 Zn3 C5 16.3(5) . .
C14 N2 Zn3 N1 -51.5(4) . .
C18 N2 Zn3 N1 125.1(4) . .
Zn1 O2 Zn4 C7 58.3(4) 5_665 .
Zn1 O2 Zn4 C7 -175.5(3) . .
Zn2 O2 Zn4 C7 -50.5(4) . .
Zn1 O2 Zn4 N4 -75.17(17) 5_665 .
Zn1 O2 Zn4 N4 51.0(2) . .
Zn2 O2 Zn4 N4 176.01(16) . .
Zn1 O2 Zn4 N3 -167.26(16) 5_665 .
Zn1 O2 Zn4 N3 -41.1(2) . .
Zn2 O2 Zn4 N3 83.92(18) . .
C8A C7 Zn4 O2 146(2) . .
C8B C7 Zn4 O2 90.2(8) . .
C8A C7 Zn4 N4 -82(2) . .
C8B C7 Zn4 N4 -137.3(8) . .
C8A C7 Zn4 N3 13(2) . .
C8B C7 Zn4 N3 -42.3(9) . .
C24 N4 Zn4 O2 -47.0(5) . .
C28 N4 Zn4 O2 136.2(4) . .
C24 N4 Zn4 C7 163.1(5) . .
C28 N4 Zn4 C7 -13.7(5) . .
C24 N4 Zn4 N3 54.3(5) . .
C28 N4 Zn4 N3 -122.5(5) . .
C19 N3 Zn4 O2 -14.4(4) . .
C23 N3 Zn4 O2 159.7(4) . .
C19 N3 Zn4 C7 135.7(5) . .
C23 N3 Zn4 C7 -50.2(5) . .
C19 N3 Zn4 N4 -117.3(4) . .
C23 N3 Zn4 N4 56.8(4) . .
C31 C32 C33 N5 -0.7(14) . .
C29 C30 C31 C32 -1.1(12) . .
C33 C32 C31 C30 0.7(12) . .
C31 C30 C29 N5 1.6(14) . .
C32 C33 N5 C29 1.0(14) . .
C30 C29 N5 C33 -1.5(14) . .
