#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:15:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178555 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/63/4066399.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_4066399
loop_
_publ_author_name
'Hollingsworth, Nathan'
'Johnson, Andrew L.'
'Kingsley, Andrew'
'Kociok-Köhn, Gabriele'
'Molloy, Kieran C.'
_publ_section_title
;
 Structural Study of the Reaction of Methylzinc Amino Alcoholates with
 Oxygen
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3318
_journal_paper_doi               10.1021/om100449t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H80 N8 O4 Zn4, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H87 N8 O4 Zn4'
_chemical_formula_weight         945.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0120(4)
_cell_length_b                   15.0540(4)
_cell_length_c                   36.5280(10)
_cell_measurement_reflns_used    67338
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9815.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.724
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '697 1.2 degree images with φ and 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            24047
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.210
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.1064
_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)+(0.1196P)²+211.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2878
_reflns_number_gt                4876
_reflns_number_total             8171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100449t_si_001.cif
_cod_data_source_block           k08kcm37
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.66504(9) 0.11046(9) 0.64736(3) 0.0305(4) Uani 1 1 d .
Zn2 Zn 0.85756(8) 0.07587(9) 0.64549(3) 0.0283(4) Uani 1 1 d .
Zn3 Zn 0.77392(8) -0.10654(9) 0.68513(3) 0.0285(4) Uani 1 1 d .
Zn4 Zn 0.69669(8) -0.07307(9) 0.59317(3) 0.0307(4) Uani 1 1 d .
O1 O 0.7613(4) 0.1344(5) 0.62723(17) 0.0244(17) Uani 1 1 d .
O2 O 0.8251(5) 0.0087(5) 0.68828(19) 0.0267(19) Uani 1 1 d .
O3 O 0.7656(4) -0.1351(5) 0.63070(17) 0.0236(17) Uani 1 1 d .
O4 O 0.6319(5) -0.0043(5) 0.6238(2) 0.0298(19) Uani 1 1 d .
N1 N 0.6158(6) 0.2008(6) 0.6031(3) 0.035(3) Uani 1 1 d .
N2 N 0.8086(7) 0.2669(8) 0.5475(3) 0.048(3) Uani 1 1 d .
N3 N 0.9011(5) 0.1740(6) 0.6877(2) 0.025(2) Uani 1 1 d .
N4 N 0.8602(6) 0.0470(7) 0.7910(2) 0.036(3) Uani 1 1 d .
N5 N 0.8775(6) -0.1915(6) 0.6894(2) 0.026(2) Uani 1 1 d .
N6 N 0.8698(6) -0.2776(7) 0.5718(3) 0.040(3) Uani 1 1 d .
N7 N 0.6043(6) -0.1726(7) 0.5896(3) 0.032(2) Uani 1 1 d .
N8 N 0.4529(6) -0.0434(7) 0.6604(3) 0.039(3) Uani 1 1 d .
C1 C 0.6431(8) 0.1485(9) 0.6973(3) 0.045(4) Uani 1 1 d .
H1A H 0.5902 0.1652 0.6958 0.067 Uiso 1 1 calc R
H1B H 0.6746 0.1995 0.7057 0.067 Uiso 1 1 calc R
H1C H 0.6537 0.0993 0.7148 0.067 Uiso 1 1 calc R
C2 C 0.9308(7) 0.0373(9) 0.6121(3) 0.039(3) Uani 1 1 d .
H2A H 0.9037 0.0109 0.5896 0.059 Uiso 1 1 calc R
H2B H 0.9650 -0.0068 0.6247 0.059 Uiso 1 1 calc R
H2C H 0.9594 0.0888 0.6054 0.059 Uiso 1 1 calc R
C3 C 0.6976(8) -0.1443(9) 0.7168(3) 0.043(4) Uani 1 1 d .
H3A H 0.7225 -0.1743 0.7389 0.065 Uiso 1 1 calc R
H3B H 0.6620 -0.1852 0.7029 0.065 Uiso 1 1 calc R
H3C H 0.6707 -0.0920 0.7242 0.065 Uiso 1 1 calc R
C4 C 0.7230(9) -0.0358(9) 0.5443(3) 0.046(4) Uani 1 1 d .
H4A H 0.7749 -0.0146 0.5472 0.069 Uiso 1 1 calc R
H4B H 0.6894 0.0120 0.5343 0.069 Uiso 1 1 calc R
H4C H 0.7177 -0.0865 0.5273 0.069 Uiso 1 1 calc R
C5 C 0.7511(7) 0.1863(8) 0.5948(3) 0.036(3) Uani 1 1 d .
H5 H 0.7362 0.1443 0.5739 0.043 Uiso 1 1 calc R
C6 C 0.6864(8) 0.2482(9) 0.5958(4) 0.046(4) Uani 1 1 d .
H6A H 0.6766 0.2800 0.5719 0.055 Uiso 1 1 calc R
H6B H 0.7000 0.2930 0.6154 0.055 Uiso 1 1 calc R
C7 C 0.5682(9) 0.2688(10) 0.6164(4) 0.056(4) Uani 1 1 d .
H7A H 0.5601 0.3169 0.5983 0.085 Uiso 1 1 calc R
H7B H 0.5928 0.2926 0.6400 0.085 Uiso 1 1 calc R
H7C H 0.5199 0.2426 0.6201 0.085 Uiso 1 1 calc R
C8 C 0.5781(9) 0.1575(9) 0.5695(4) 0.050(4) Uani 1 1 d .
H8A H 0.5330 0.1270 0.5752 0.075 Uiso 1 1 calc R
H8B H 0.6121 0.1143 0.5606 0.075 Uiso 1 1 calc R
H8C H 0.5642 0.2025 0.5504 0.075 Uiso 1 1 calc R
C9 C 0.8185(8) 0.2353(9) 0.5855(3) 0.039(3) Uani 1 1 d .
H9A H 0.8284 0.2866 0.6024 0.047 Uiso 1 1 calc R
H9B H 0.8626 0.1956 0.5894 0.047 Uiso 1 1 calc R
C10 C 0.8424(10) 0.2031(13) 0.5240(4) 0.075(6) Uani 1 1 d .
H10A H 0.8968 0.2021 0.5311 0.112 Uiso 1 1 calc R
H10B H 0.8308 0.2210 0.4981 0.112 Uiso 1 1 calc R
H10C H 0.8219 0.1437 0.5273 0.112 Uiso 1 1 calc R
C11 C 0.8387(9) 0.3534(11) 0.5431(5) 0.071(5) Uani 1 1 d .
H11A H 0.8192 0.3948 0.5601 0.107 Uiso 1 1 calc R
H11B H 0.8242 0.3736 0.5176 0.107 Uiso 1 1 calc R
H11C H 0.8935 0.3512 0.5484 0.107 Uiso 1 1 calc R
C12 C 0.8387(7) 0.0609(7) 0.7217(3) 0.028(3) Uani 1 1 d .
H12 H 0.7953 0.1020 0.7223 0.034 Uiso 1 1 calc R
C13 C 0.9074(8) 0.1158(8) 0.7206(3) 0.040(3) Uani 1 1 d .
H13A H 0.9161 0.1529 0.7432 0.048 Uiso 1 1 calc R
H13B H 0.9512 0.0761 0.7205 0.048 Uiso 1 1 calc R
C14 C 0.9775(9) 0.2057(10) 0.6834(3) 0.052(4) Uani 1 1 d .
H14A H 0.9742 0.2508 0.6639 0.078 Uiso 1 1 calc R
H14B H 1.0078 0.1556 0.6768 0.078 Uiso 1 1 calc R
H14C H 1.0009 0.2317 0.7068 0.078 Uiso 1 1 calc R
C15 C 0.8541(8) 0.2493(8) 0.6905(3) 0.039(3) Uani 1 1 d .
H15A H 0.8024 0.2294 0.6911 0.059 Uiso 1 1 calc R
H15B H 0.8559 0.2881 0.6691 0.059 Uiso 1 1 calc R
H15C H 0.8715 0.2820 0.7132 0.059 Uiso 1 1 calc R
C16 C 0.8439(9) 0.0012(7) 0.7556(3) 0.036(3) Uani 1 1 d .
H16A H 0.7959 -0.0311 0.7552 0.044 Uiso 1 1 calc R
H16B H 0.8836 -0.0436 0.7539 0.044 Uiso 1 1 calc R
C17 C 0.8766(10) -0.0168(11) 0.8208(4) 0.066(5) Uani 1 1 d .
H17A H 0.8941 0.0147 0.8438 0.098 Uiso 1 1 calc R
H17B H 0.9157 -0.0577 0.8150 0.098 Uiso 1 1 calc R
H17C H 0.8311 -0.0504 0.8237 0.098 Uiso 1 1 calc R
C18 C 0.7983(10) 0.1010(10) 0.7979(4) 0.067(5) Uani 1 1 d .
H18A H 0.7847 0.1412 0.7770 0.100 Uiso 1 1 calc R
H18B H 0.8124 0.1359 0.8204 0.100 Uiso 1 1 calc R
H18C H 0.7555 0.0629 0.8011 0.100 Uiso 1 1 calc R
C19 C 0.8286(8) -0.1880(7) 0.6228(3) 0.033(3) Uani 1 1 d .
H19 H 0.8693 -0.1467 0.6176 0.040 Uiso 1 1 calc R
C20 C 0.8581(8) -0.2436(9) 0.6555(3) 0.043(4) Uani 1 1 d .
H20A H 0.8199 -0.2884 0.6597 0.052 Uiso 1 1 calc R
H20B H 0.9032 -0.2757 0.6499 0.052 Uiso 1 1 calc R
C21 C 0.8846(8) -0.2497(8) 0.7216(4) 0.047(4) Uani 1 1 d .
H21A H 0.8382 -0.2835 0.7217 0.070 Uiso 1 1 calc R
H21B H 0.8940 -0.2139 0.7441 0.070 Uiso 1 1 calc R
H21C H 0.9264 -0.2909 0.7205 0.070 Uiso 1 1 calc R
C22 C 0.9482(7) -0.1418(8) 0.6895(3) 0.037(3) Uani 1 1 d .
H22A H 0.9560 -0.1033 0.7113 0.056 Uiso 1 1 calc R
H22B H 0.9454 -0.1055 0.6672 0.056 Uiso 1 1 calc R
H22C H 0.9900 -0.1837 0.6902 0.056 Uiso 1 1 calc R
C23 C 0.8069(8) -0.2445(9) 0.5890(3) 0.040(3) Uani 1 1 d .
H23A H 0.7773 -0.2958 0.5959 0.048 Uiso 1 1 calc R
H23B H 0.7741 -0.2090 0.5706 0.048 Uiso 1 1 calc R
C24 C 0.8919(9) -0.2106(11) 0.5458(4) 0.062(5) Uani 1 1 d .
H24A H 0.8530 -0.2062 0.5244 0.093 Uiso 1 1 calc R
H24B H 0.9394 -0.2282 0.5375 0.093 Uiso 1 1 calc R
H24C H 0.8980 -0.1528 0.5582 0.093 Uiso 1 1 calc R
C25 C 0.8485(9) -0.3585(10) 0.5510(4) 0.062(5) Uani 1 1 d .
H25A H 0.8242 -0.3997 0.5665 0.093 Uiso 1 1 calc R
H25B H 0.8933 -0.3866 0.5436 0.093 Uiso 1 1 calc R
H25C H 0.8135 -0.3436 0.5289 0.093 Uiso 1 1 calc R
C26 C 0.5689(7) -0.0540(8) 0.6322(3) 0.033(3) Uani 1 1 d .
H26 H 0.5856 -0.0914 0.6544 0.039 Uiso 1 1 calc R
C27 C 0.5445(8) -0.1157(9) 0.6003(4) 0.048(4) Uani 1 1 d .
H27A H 0.5037 -0.1541 0.6069 0.058 Uiso 1 1 calc R
H27B H 0.5238 -0.0796 0.5786 0.058 Uiso 1 1 calc R
C28 C 0.5820(10) -0.2043(11) 0.5516(4) 0.065(5) Uani 1 1 d .
H28A H 0.6246 -0.2341 0.5427 0.097 Uiso 1 1 calc R
H28B H 0.5663 -0.1538 0.5355 0.097 Uiso 1 1 calc R
H28C H 0.5403 -0.2463 0.5512 0.097 Uiso 1 1 calc R
C29 C 0.6165(8) -0.2485(9) 0.6161(4) 0.047(4) Uani 1 1 d .
H29A H 0.5695 -0.2811 0.6162 0.071 Uiso 1 1 calc R
H29B H 0.6334 -0.2256 0.6410 0.071 Uiso 1 1 calc R
H29C H 0.6547 -0.2884 0.6086 0.071 Uiso 1 1 calc R
C30 C 0.5045(9) 0.0029(9) 0.6409(5) 0.056(5) Uani 1 1 d .
H30A H 0.5248 0.0544 0.6559 0.067 Uiso 1 1 calc R
H30B H 0.4774 0.0260 0.6175 0.067 Uiso 1 1 calc R
C31 C 0.4784(11) -0.0401(12) 0.7004(4) 0.074(5) Uani 1 1 d .
H31A H 0.5266 -0.0708 0.7058 0.111 Uiso 1 1 calc R
H31B H 0.4414 -0.0692 0.7137 0.111 Uiso 1 1 calc R
H31C H 0.4843 0.0220 0.7084 0.111 Uiso 1 1 calc R
C32 C 0.3756(10) -0.0099(9) 0.6489(5) 0.069(6) Uani 1 1 d .
H32A H 0.3743 0.0544 0.6529 0.104 Uiso 1 1 calc R
H32B H 0.3410 -0.0391 0.6637 0.104 Uiso 1 1 calc R
H32C H 0.3605 -0.0229 0.6227 0.104 Uiso 1 1 calc R
C41 C 0.9627(13) -0.0182(14) 0.4916(7) 0.115(12) Uani 1 1 d .
H41A H 0.9701 -0.0807 0.4845 0.138 Uiso 1 1 calc R
H41B H 0.9293 -0.0188 0.5111 0.138 Uiso 1 1 calc R
C42 C 0.9235(15) 0.0283(14) 0.4593(7) 0.109(9) Uani 1 1 d .
H42A H 0.9151 0.0905 0.4665 0.130 Uiso 1 1 calc R
H42B H 0.9570 0.0297 0.4399 0.130 Uiso 1 1 calc R
C43 C 0.8513(14) -0.0091(13) 0.4431(7) 0.111(9) Uani 1 1 d .
H43A H 0.8303 0.0273 0.4219 0.166 Uiso 1 1 calc R
H43B H 0.8168 -0.0095 0.4616 0.166 Uiso 1 1 calc R
H43C H 0.8588 -0.0699 0.4347 0.166 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'
O O 0.0106 0.0060 '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'
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
O4 Zn1 C1 124.0(5) . .
O4 Zn1 O1 102.8(3) . .
C1 Zn1 O1 124.7(5) . .
O4 Zn1 N1 98.7(4) . .
C1 Zn1 N1 112.5(5) . .
O1 Zn1 N1 84.5(3) . .
O1 Zn2 C2 122.9(4) . .
O1 Zn2 O2 98.8(3) . .
C2 Zn2 O2 127.7(4) . .
O1 Zn2 N3 98.7(3) . .
C2 Zn2 N3 114.9(5) . .
O2 Zn2 N3 84.6(3) . .
O2 Zn3 C3 125.0(4) . .
O2 Zn3 O3 102.6(3) . .
C3 Zn3 O3 123.0(4) . .
O2 Zn3 N5 96.9(3) . .
C3 Zn3 N5 115.3(5) . .
O3 Zn3 N5 84.2(3) . .
O3 Zn4 C4 123.9(5) . .
O3 Zn4 O4 102.5(3) . .
C4 Zn4 O4 125.5(5) . .
O3 Zn4 N7 96.8(4) . .
C4 Zn4 N7 113.7(5) . .
O4 Zn4 N7 84.0(3) . .
C5 O1 Zn2 122.7(7) . .
C5 O1 Zn1 112.7(7) . .
Zn2 O1 Zn1 123.9(3) . .
C12 O2 Zn3 123.8(6) . .
C12 O2 Zn2 110.4(6) . .
Zn3 O2 Zn2 125.6(4) . .
C19 O3 Zn4 124.3(6) . .
C19 O3 Zn3 110.9(6) . .
Zn4 O3 Zn3 122.9(4) . .
C26 O4 Zn1 124.4(6) . .
C26 O4 Zn4 112.8(6) . .
Zn1 O4 Zn4 121.8(4) . .
C7 N1 C8 111.3(11) . .
C7 N1 C6 105.8(10) . .
C8 N1 C6 111.6(10) . .
C7 N1 Zn1 112.6(7) . .
C8 N1 Zn1 115.7(7) . .
C6 N1 Zn1 98.8(7) . .
C11 N2 C9 114.0(12) . .
C11 N2 C10 109.7(12) . .
C9 N2 C10 109.6(11) . .
C15 N3 C13 113.2(9) . .
C15 N3 C14 108.7(10) . .
C13 N3 C14 107.7(10) . .
C15 N3 Zn2 115.0(8) . .
C13 N3 Zn2 98.8(6) . .
C14 N3 Zn2 112.9(7) . .
C18 N4 C17 109.2(11) . .
C18 N4 C16 110.9(11) . .
C17 N4 C16 110.3(10) . .
C21 N5 C20 110.2(9) . .
C21 N5 C22 108.6(10) . .
C20 N5 C22 112.4(9) . .
C21 N5 Zn3 112.4(8) . .
C20 N5 Zn3 98.2(7) . .
C22 N5 Zn3 114.8(7) . .
C23 N6 C25 110.2(11) . .
C23 N6 C24 109.6(11) . .
C25 N6 C24 108.1(11) . .
C27 N7 C28 108.8(12) . .
C27 N7 C29 108.8(9) . .
C28 N7 C29 111.2(10) . .
C27 N7 Zn4 99.2(7) . .
C28 N7 Zn4 112.4(8) . .
C29 N7 Zn4 115.5(8) . .
C30 N8 C31 109.9(13) . .
C30 N8 C32 110.0(12) . .
C31 N8 C32 115.0(12) . .
Zn1 C1 H1A 109.5 . .
Zn1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Zn1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Zn2 C2 H2A 109.5 . .
Zn2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Zn2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Zn3 C3 H3A 109.5 . .
Zn3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Zn3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Zn4 C4 H4A 109.5 . .
Zn4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Zn4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O1 C5 C6 109.7(10) . .
O1 C5 C9 116.3(10) . .
C6 C5 C9 110.8(11) . .
O1 C5 H5 106.4 . .
C6 C5 H5 106.4 . .
C9 C5 H5 106.4 . .
C5 C6 N1 112.7(10) . .
C5 C6 H6A 109.0 . .
N1 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
N1 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C5 112.2(11) . .
N2 C9 H9A 109.2 . .
C5 C9 H9A 109.2 . .
N2 C9 H9B 109.2 . .
C5 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C12 C13 109.0(9) . .
O2 C12 C16 110.5(9) . .
C13 C12 C16 112.7(10) . .
O2 C12 H12 108.1 . .
C13 C12 H12 108.1 . .
C16 C12 H12 108.1 . .
N3 C13 C12 112.0(10) . .
N3 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
N3 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 C12 115.1(9) . .
N4 C16 H16A 108.5 . .
C12 C16 H16A 108.5 . .
N4 C16 H16B 108.5 . .
C12 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C20 110.8(9) . .
O3 C19 C23 110.5(11) . .
C20 C19 C23 111.4(10) . .
O3 C19 H19 108.0 . .
C20 C19 H19 108.0 . .
C23 C19 H19 108.0 . .
N5 C20 C19 113.2(10) . .
N5 C20 H20A 108.9 . .
C19 C20 H20A 108.9 . .
N5 C20 H20B 108.9 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N6 C23 C19 114.6(11) . .
N6 C23 H23A 108.6 . .
C19 C23 H23A 108.6 . .
N6 C23 H23B 108.6 . .
C19 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N6 C25 H25A 109.5 . .
N6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 C30 113.8(9) . .
O4 C26 C27 108.3(9) . .
C30 C26 C27 111.1(12) . .
O4 C26 H26 107.8 . .
C30 C26 H26 107.8 . .
C27 C26 H26 107.8 . .
N7 C27 C26 114.6(11) . .
N7 C27 H27A 108.6 . .
C26 C27 H27A 108.6 . .
N7 C27 H27B 108.6 . .
C26 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N7 C29 H29A 109.5 . .
N7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N8 C30 C26 113.5(11) . .
N8 C30 H30A 108.9 . .
C26 C30 H30A 108.9 . .
N8 C30 H30B 108.9 . .
C26 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
N8 C31 H31A 109.5 . .
N8 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N8 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C42 C41 C41 117(2) . 5_756
C42 C41 H41A 107.9 . .
C41 C41 H41A 107.9 5_756 .
C42 C41 H41B 107.9 . .
C41 C41 H41B 107.9 5_756 .
H41A C41 H41B 107.2 . .
C43 C42 C41 116.6(17) . .
C43 C42 H42A 108.1 . .
C41 C42 H42A 108.1 . .
C43 C42 H42B 108.1 . .
C41 C42 H42B 108.1 . .
H42A C42 H42B 107.3 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.985(7) .
Zn1 C1 2.000(10) .
Zn1 O1 2.005(7) .
Zn1 N1 2.207(9) .
Zn2 O1 1.979(8) .
Zn2 C2 1.999(11) .
Zn2 O2 2.013(7) .
Zn2 N3 2.204(9) .
Zn3 O2 1.961(7) .
Zn3 C3 1.995(11) .
Zn3 O3 2.020(6) .
Zn3 N5 2.250(10) .
Zn4 O3 1.959(8) .
Zn4 C4 1.988(11) .
Zn4 O4 2.009(7) .
Zn4 N7 2.230(9) .
O1 C5 1.412(12) .
O2 C12 1.445(11) .
O3 C19 1.446(14) .
O4 C26 1.427(14) .
N1 C7 1.460(16) .
N1 C8 1.472(16) .
N1 C6 1.513(16) .
N2 C11 1.427(18) .
N2 C9 1.456(13) .
N2 C10 1.472(18) .
N3 C15 1.427(15) .
N3 C13 1.479(13) .
N3 C14 1.484(16) .
N4 C18 1.428(17) .
N4 C17 1.451(15) .
N4 C16 1.461(13) .
N5 C21 1.458(14) .
N5 C20 1.469(15) .
N5 C22 1.476(15) .
N6 C23 1.455(15) .
N6 C25 1.459(16) .
N6 C24 1.477(16) .
N7 C27 1.469(16) .
N7 C28 1.472(15) .
N7 C29 1.496(16) .
N8 C30 1.426(15) .
N8 C31 1.475(18) .
N8 C32 1.488(19) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.497(18) .
C5 C9 1.497(17) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
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 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.494(17) .
C12 C16 1.523(13) .
C12 H12 1.0000 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
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 C20 1.494(16) .
C19 C23 1.507(15) .
C19 H19 1.0000 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C30 1.508(17) .
C26 C27 1.511(16) .
C26 H26 1.0000 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 C42 1.47(3) .
C41 C41 1.50(5) 5_756
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.47(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
