#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306772.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_4306772
loop_
_publ_author_name
'Andrew L. Johnson'
'Nathan Hollingsworth'
'Gabriele Kociok-Köhn'
'Kieran C. Molloy'
_publ_section_title
;
Organozinc Aminoalcoholates: Synthesis, Structure, and Materials Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12040
_journal_page_last               12048
_journal_paper_doi               10.1021/ic801591d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C37 H90 N10 O5 Zn3'
_chemical_formula_sum            'C37 H90 N10 O5 Zn3'
_chemical_formula_weight         951.30
_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                100.3880(10)
_cell_angle_beta                 95.9530(10)
_cell_angle_gamma                113.0420(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0851(3)
_cell_length_b                   12.4696(3)
_cell_length_c                   20.6063(7)
_cell_measurement_reflns_used    83041
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2529.89(13)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '185 1.6 degree images with 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36804
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.6979
_exptl_absorpt_correction_T_min  0.6322
_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    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0536
_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)+(0.0314P)²+6.5860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                8469
_reflns_number_total             10971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801591d_si_003_4.cif
_cod_data_source_block           k07kcm16_compound_6
_cod_database_code               4306772
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 0.44719(5) 0.71606(4) 0.11896(2) 0.03883(13) Uani 1 1 d . . .
Zn2 Zn 0.38347(4) 0.88154(4) 0.22126(2) 0.02932(11) Uani 1 1 d . . .
Zn3 Zn 0.21024(4) 0.94877(4) 0.31539(2) 0.03028(11) Uani 1 1 d . . .
O1 O 0.4661(3) 0.7647(2) 0.21820(12) 0.0343(6) Uani 1 1 d . . .
O2 O 0.3479(2) 0.8299(2) 0.12144(12) 0.0313(5) Uani 1 1 d . . .
O3 O 0.3935(2) 1.0131(2) 0.29571(12) 0.0319(6) Uani 1 1 d . . .
O4 O 0.1995(2) 0.8008(2) 0.24762(13) 0.0322(6) Uani 1 1 d . . .
O5 O 0.1783(3) 1.0625(3) 0.38012(14) 0.0440(7) Uani 1 1 d . . .
N1 N 0.4842(5) 0.5394(4) 0.17489(19) 0.0580(11) Uani 1 1 d . . .
N2 N 0.6732(4) 0.7757(4) 0.37606(17) 0.0445(8) Uani 1 1 d . . .
N3 N 0.2492(4) 0.5854(3) 0.06845(16) 0.0388(8) Uani 1 1 d . . .
N4 N 0.0885(4) 0.8094(3) -0.01599(17) 0.0426(8) Uani 1 1 d . . .
N5 N 0.5745(3) 1.0488(3) 0.21206(16) 0.0368(7) Uani 1 1 d . . .
N6 N 0.6154(4) 1.3231(3) 0.39323(17) 0.0425(8) Uani 1 1 d . . .
N7 N 0.2173(3) 0.8439(3) 0.38812(16) 0.0354(7) Uani 1 1 d . . .
N8 N -0.0403(4) 0.5267(3) 0.28783(19) 0.0451(8) Uani 1 1 d . . .
N9 N 0.0808(3) 0.9894(3) 0.24244(16) 0.0386(8) Uani 1 1 d . . .
N10 N 0.0643(4) 1.3010(3) 0.37245(19) 0.0507(9) Uani 1 1 d . . .
C1 C 0.5836(4) 0.7359(5) 0.0602(2) 0.0489(11) Uani 1 1 d . . .
H1A H 0.6736 0.7768 0.0892 0.059 Uiso 1 1 calc R . .
H1B H 0.5729 0.6552 0.0367 0.059 Uiso 1 1 calc R . .
C2 C 0.5772(6) 0.8068(5) 0.0076(2) 0.0615(13) Uani 1 1 d . . .
H2A H 0.4938 0.7615 -0.0255 0.092 Uiso 1 1 calc R . .
H2B H 0.6533 0.8198 -0.0152 0.092 Uiso 1 1 calc R . .
H2C H 0.5803 0.8846 0.0297 0.092 Uiso 1 1 calc R . .
C3 C 0.5155(4) 0.7162(4) 0.2652(2) 0.0387(9) Uani 1 1 d . . .
H3 H 0.4395 0.6661 0.2843 0.046 Uiso 1 1 calc R . .
C4 C 0.5764(5) 0.6367(4) 0.2316(2) 0.0522(12) Uani 1 1 d . . .
H4A H 0.6555 0.6869 0.2153 0.063 Uiso 1 1 calc R . .
H4B H 0.6076 0.6013 0.2654 0.063 Uiso 1 1 calc R . .
C5 C 0.3878(7) 0.4439(5) 0.1986(3) 0.086(2) Uani 1 1 d . . .
H5A H 0.4353 0.4125 0.2273 0.129 Uiso 1 1 calc R . .
H5B H 0.3285 0.3792 0.1601 0.129 Uiso 1 1 calc R . .
H5C H 0.3348 0.4758 0.2245 0.129 Uiso 1 1 calc R . .
C6 C 0.5604(8) 0.4921(7) 0.1338(3) 0.090(2) Uani 1 1 d . . .
H6A H 0.6274 0.5577 0.1197 0.134 Uiso 1 1 calc R . .
H6B H 0.4997 0.4315 0.0940 0.134 Uiso 1 1 calc R . .
H6C H 0.6051 0.4555 0.1602 0.134 Uiso 1 1 calc R . .
C7 C 0.6186(4) 0.8162(4) 0.32261(19) 0.0396(9) Uani 1 1 d . . .
H7A H 0.6934 0.8663 0.3036 0.048 Uiso 1 1 calc R . .
H7B H 0.5768 0.8680 0.3427 0.048 Uiso 1 1 calc R . .
C8 C 0.5776(5) 0.7294(5) 0.4185(2) 0.0547(12) Uani 1 1 d . . .
H8A H 0.5484 0.7912 0.4373 0.082 Uiso 1 1 calc R . .
H8B H 0.6198 0.7079 0.4552 0.082 Uiso 1 1 calc R . .
H8C H 0.5001 0.6582 0.3916 0.082 Uiso 1 1 calc R . .
C9 C 0.7934(5) 0.8778(5) 0.4178(2) 0.0636(14) Uani 1 1 d . . .
H9A H 0.7692 0.9423 0.4377 0.095 Uiso 1 1 calc R . .
H9B H 0.8595 0.9074 0.3897 0.095 Uiso 1 1 calc R . .
H9C H 0.8315 0.8516 0.4536 0.095 Uiso 1 1 calc R . .
C10 C 0.2245(4) 0.7777(3) 0.07695(19) 0.0363(9) Uani 1 1 d . . .
H10 H 0.1511 0.7624 0.1033 0.044 Uiso 1 1 calc R . .
C11 C 0.2061(4) 0.6586(4) 0.0311(2) 0.0409(9) Uani 1 1 d . . .
H11A H 0.1108 0.6125 0.0095 0.049 Uiso 1 1 calc R . .
H11B H 0.2585 0.6756 -0.0048 0.049 Uiso 1 1 calc R . .
C12 C 0.1559(5) 0.5395(4) 0.1133(2) 0.0479(11) Uani 1 1 d . . .
H12A H 0.1526 0.6072 0.1445 0.072 Uiso 1 1 calc R . .
H12B H 0.1865 0.4927 0.1387 0.072 Uiso 1 1 calc R . .
H12C H 0.0665 0.4883 0.0863 0.072 Uiso 1 1 calc R . .
C13 C 0.2541(6) 0.4854(4) 0.0203(2) 0.0577(13) Uani 1 1 d . . .
H13A H 0.1669 0.4394 -0.0098 0.087 Uiso 1 1 calc R . .
H13B H 0.2761 0.4329 0.0447 0.087 Uiso 1 1 calc R . .
H13C H 0.3225 0.5172 -0.0063 0.087 Uiso 1 1 calc R . .
C14 C 0.2160(4) 0.8605(4) 0.0322(2) 0.0391(9) Uani 1 1 d . . .
H14A H 0.2274 0.9379 0.0608 0.047 Uiso 1 1 calc R . .
H14B H 0.2902 0.8770 0.0071 0.047 Uiso 1 1 calc R . .
C15 C -0.0142(5) 0.8324(5) 0.0142(3) 0.0535(12) Uani 1 1 d . . .
H15A H 0.0126 0.9192 0.0277 0.080 Uiso 1 1 calc R . .
H15B H -0.0260 0.7987 0.0537 0.080 Uiso 1 1 calc R . .
H15C H -0.0985 0.7947 -0.0186 0.080 Uiso 1 1 calc R . .
C16 C 0.1034(6) 0.8521(6) -0.0770(2) 0.0649(14) Uani 1 1 d . . .
H16A H 0.0169 0.8157 -0.1079 0.097 Uiso 1 1 calc R . .
H16B H 0.1679 0.8298 -0.0984 0.097 Uiso 1 1 calc R . .
H16C H 0.1355 0.9397 -0.0658 0.097 Uiso 1 1 calc R . .
C17 C 0.4923(4) 1.1309(3) 0.30696(18) 0.0336(8) Uani 1 1 d . . .
H17 H 0.4564 1.1758 0.2808 0.040 Uiso 1 1 calc R . .
C18 C 0.6126(4) 1.1258(4) 0.2806(2) 0.0404(9) Uani 1 1 d . . .
H18A H 0.6760 1.2080 0.2806 0.049 Uiso 1 1 calc R . .
H18B H 0.6585 1.0943 0.3109 0.049 Uiso 1 1 calc R . .
C19 C 0.5403(5) 1.1064(4) 0.1619(2) 0.0488(11) Uani 1 1 d . . .
H19A H 0.4636 1.1232 0.1712 0.073 Uiso 1 1 calc R . .
H19B H 0.5175 1.0530 0.1171 0.073 Uiso 1 1 calc R . .
H19C H 0.6168 1.1818 0.1639 0.073 Uiso 1 1 calc R . .
C20 C 0.6874(4) 1.0212(4) 0.1964(2) 0.0496(11) Uani 1 1 d . . .
H20A H 0.6624 0.9685 0.1511 0.074 Uiso 1 1 calc R . .
H20B H 0.7100 0.9808 0.2292 0.074 Uiso 1 1 calc R . .
H20C H 0.7649 1.0959 0.1983 0.074 Uiso 1 1 calc R . .
C21 C 0.5263(4) 1.1947(4) 0.3806(2) 0.0426(10) Uani 1 1 d . . .
H21A H 0.4428 1.1862 0.3967 0.051 Uiso 1 1 calc R . .
H21B H 0.5699 1.1557 0.4066 0.051 Uiso 1 1 calc R . .
C22 C 0.6864(5) 1.3693(5) 0.4622(3) 0.0682(16) Uani 1 1 d . . .
H22A H 0.7486 1.4537 0.4690 0.102 Uiso 1 1 calc R . .
H22B H 0.7364 1.3226 0.4720 0.102 Uiso 1 1 calc R . .
H22C H 0.6224 1.3631 0.4924 0.102 Uiso 1 1 calc R . .
C23 C 0.5432(6) 1.3925(5) 0.3800(3) 0.0692(15) Uani 1 1 d . . .
H23A H 0.4756 1.3818 0.4083 0.104 Uiso 1 1 calc R . .
H23B H 0.4994 1.3656 0.3325 0.104 Uiso 1 1 calc R . .
H23C H 0.6052 1.4775 0.3900 0.104 Uiso 1 1 calc R . .
C24 C 0.1635(4) 0.6999(3) 0.27602(19) 0.0339(8) Uani 1 1 d . . .
H24 H 0.1977 0.6439 0.2519 0.041 Uiso 1 1 calc R . .
C25 C 0.2296(4) 0.7372(4) 0.3505(2) 0.0373(9) Uani 1 1 d . . .
H25A H 0.1880 0.6694 0.3714 0.045 Uiso 1 1 calc R . .
H25B H 0.3254 0.7545 0.3541 0.045 Uiso 1 1 calc R . .
C26 C 0.3386(4) 0.9215(4) 0.4394(2) 0.0432(10) Uani 1 1 d . . .
H26A H 0.3515 0.8768 0.4720 0.065 Uiso 1 1 calc R . .
H26B H 0.3285 0.9925 0.4626 0.065 Uiso 1 1 calc R . .
H26C H 0.4162 0.9466 0.4176 0.065 Uiso 1 1 calc R . .
C27 C 0.1008(5) 0.8121(4) 0.4220(2) 0.0484(11) Uani 1 1 d . . .
H27A H 0.1113 0.7674 0.4551 0.073 Uiso 1 1 calc R . .
H27B H 0.0189 0.7622 0.3885 0.073 Uiso 1 1 calc R . .
H27C H 0.0951 0.8856 0.4447 0.073 Uiso 1 1 calc R . .
C28 C 0.0118(4) 0.6360(4) 0.2623(2) 0.0385(9) Uani 1 1 d . . .
H28A H -0.0239 0.6924 0.2831 0.046 Uiso 1 1 calc R . .
H28B H -0.0215 0.6141 0.2131 0.046 Uiso 1 1 calc R . .
C29 C -0.0379(6) 0.4250(4) 0.2411(3) 0.0658(14) Uani 1 1 d . . .
H29A H -0.0609 0.3563 0.2617 0.099 Uiso 1 1 calc R . .
H29B H 0.0516 0.4467 0.2306 0.099 Uiso 1 1 calc R . .
H29C H -0.1030 0.4035 0.1997 0.099 Uiso 1 1 calc R . .
C30 C -0.1744(5) 0.4986(5) 0.3003(3) 0.0606(13) Uani 1 1 d . . .
H30A H -0.2357 0.4791 0.2578 0.091 Uiso 1 1 calc R . .
H30B H -0.1753 0.5681 0.3309 0.091 Uiso 1 1 calc R . .
H30C H -0.2028 0.4297 0.3207 0.091 Uiso 1 1 calc R . .
C31 C 0.1449(5) 1.1403(4) 0.3500(2) 0.0492(11) Uani 1 1 d . . .
H31 H 0.2275 1.1949 0.3371 0.059 Uiso 1 1 calc R . .
C32 C 0.0426(5) 1.0742(4) 0.2867(2) 0.0517(12) Uani 1 1 d . . .
H32A H -0.0448 1.0290 0.2982 0.062 Uiso 1 1 calc R . .
H32B H 0.0328 1.1327 0.2622 0.062 Uiso 1 1 calc R . .
C33 C 0.1591(5) 1.0443(5) 0.1953(2) 0.0524(11) Uani 1 1 d . . .
H33A H 0.1034 1.0630 0.1631 0.079 Uiso 1 1 calc R . .
H33B H 0.1910 0.9885 0.1711 0.079 Uiso 1 1 calc R . .
H33C H 0.2358 1.1184 0.2199 0.079 Uiso 1 1 calc R . .
C34 C -0.0395(5) 0.8836(5) 0.2047(2) 0.0535(12) Uani 1 1 d . . .
H34A H -0.0930 0.9083 0.1749 0.080 Uiso 1 1 calc R . .
H34B H -0.0924 0.8458 0.2362 0.080 Uiso 1 1 calc R . .
H34C H -0.0132 0.8260 0.1778 0.080 Uiso 1 1 calc R . .
C35 C 0.1027(5) 1.2174(4) 0.3987(2) 0.0476(11) Uani 1 1 d . . .
H35A H 0.0266 1.1642 0.4157 0.057 Uiso 1 1 calc R . .
H35B H 0.1774 1.2631 0.4376 0.057 Uiso 1 1 calc R . .
C36 C 0.1846(7) 1.4043(5) 0.3665(3) 0.0732(16) Uani 1 1 d . . .
H36A H 0.2503 1.4347 0.4086 0.110 Uiso 1 1 calc R . .
H36B H 0.1596 1.4681 0.3574 0.110 Uiso 1 1 calc R . .
H36C H 0.2235 1.3782 0.3295 0.110 Uiso 1 1 calc R . .
C37 C -0.0107(7) 1.3465(6) 0.4141(3) 0.0749(17) Uani 1 1 d . . .
H37A H -0.0947 1.2801 0.4151 0.112 Uiso 1 1 calc R . .
H37B H -0.0299 1.4064 0.3955 0.112 Uiso 1 1 calc R . .
H37C H 0.0419 1.3838 0.4598 0.112 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
_geom_angle_publ_flag
O1 Zn1 C1 131.53(15) . . ?
O1 Zn1 O2 82.01(10) . . ?
C1 Zn1 O2 117.49(16) . . ?
O1 Zn1 N3 113.57(12) . . ?
C1 Zn1 N3 113.24(16) . . ?
O2 Zn1 N3 80.62(11) . . ?
O1 Zn1 N1 71.57(11) . . ?
C1 Zn1 N1 97.35(17) . . ?
O2 Zn1 N1 144.99(12) . . ?
N3 Zn1 N1 89.15(13) . . ?
O1 Zn1 Zn2 41.00(7) . . ?
C1 Zn1 Zn2 135.78(14) . . ?
O2 Zn1 Zn2 41.13(7) . . ?
N3 Zn1 Zn2 101.28(9) . . ?
N1 Zn1 Zn2 110.37(8) . . ?
O2 Zn2 O3 141.49(11) . . ?
O2 Zn2 O1 84.83(10) . . ?
O3 Zn2 O1 131.42(11) . . ?
O2 Zn2 O4 104.87(10) . . ?
O3 Zn2 O4 79.60(10) . . ?
O1 Zn2 O4 106.45(11) . . ?
O2 Zn2 N5 86.81(11) . . ?
O3 Zn2 N5 77.06(10) . . ?
O1 Zn2 N5 97.54(12) . . ?
O4 Zn2 N5 154.02(11) . . ?
O2 Zn2 Zn1 44.16(7) . . ?
O3 Zn2 Zn1 164.89(7) . . ?
O1 Zn2 Zn1 40.80(7) . . ?
O4 Zn2 Zn1 114.05(7) . . ?
N5 Zn2 Zn1 90.60(8) . . ?
O2 Zn2 Zn3 129.51(7) . . ?
O3 Zn2 Zn3 38.80(7) . . ?
O1 Zn2 Zn3 132.44(8) . . ?
O4 Zn2 Zn3 41.20(7) . . ?
N5 Zn2 Zn3 113.87(8) . . ?
Zn1 Zn2 Zn3 155.25(2) . . ?
O5 Zn3 O3 113.42(12) . . ?
O5 Zn3 O4 166.48(12) . . ?
O3 Zn3 O4 80.07(10) . . ?
O5 Zn3 N7 91.82(12) . . ?
O3 Zn3 N7 104.85(12) . . ?
O4 Zn3 N7 83.51(11) . . ?
O5 Zn3 N9 83.41(12) . . ?
O3 Zn3 N9 107.61(12) . . ?
O4 Zn3 N9 93.44(11) . . ?
N7 Zn3 N9 146.34(13) . . ?
O5 Zn3 Zn2 151.95(10) . . ?
O3 Zn3 Zn2 38.94(7) . . ?
O4 Zn3 Zn2 41.53(7) . . ?
N7 Zn3 Zn2 99.95(9) . . ?
N9 Zn3 Zn2 99.62(9) . . ?
C3 O1 Zn1 125.8(2) . . ?
C3 O1 Zn2 135.9(2) . . ?
Zn1 O1 Zn2 98.20(11) . . ?
C10 O2 Zn2 128.2(2) . . ?
C10 O2 Zn1 113.1(2) . . ?
Zn2 O2 Zn1 94.71(10) . . ?
C17 O3 Zn3 132.0(2) . . ?
C17 O3 Zn2 121.6(2) . . ?
Zn3 O3 Zn2 102.25(11) . . ?
C24 O4 Zn3 110.8(2) . . ?
C24 O4 Zn2 123.3(2) . . ?
Zn3 O4 Zn2 97.27(10) . . ?
C31 O5 Zn3 111.4(2) . . ?
C5 N1 C6 110.2(5) . . ?
C5 N1 C4 110.9(4) . . ?
C6 N1 C4 109.3(5) . . ?
C5 N1 Zn1 128.9(4) . . ?
C6 N1 Zn1 107.2(4) . . ?
C4 N1 Zn1 87.5(3) . . ?
C8 N2 C7 112.1(3) . . ?
C8 N2 C9 109.2(4) . . ?
C7 N2 C9 108.7(4) . . ?
C13 N3 C11 109.0(3) . . ?
C13 N3 C12 110.5(4) . . ?
C11 N3 C12 110.0(3) . . ?
C13 N3 Zn1 111.5(3) . . ?
C11 N3 Zn1 100.1(2) . . ?
C12 N3 Zn1 115.1(2) . . ?
C15 N4 C16 110.9(4) . . ?
C15 N4 C14 111.5(3) . . ?
C16 N4 C14 111.8(4) . . ?
C19 N5 C18 112.1(3) . . ?
C19 N5 C20 108.8(3) . . ?
C18 N5 C20 108.8(3) . . ?
C19 N5 Zn2 110.9(3) . . ?
C18 N5 Zn2 101.4(2) . . ?
C20 N5 Zn2 114.7(3) . . ?
C23 N6 C22 108.6(4) . . ?
C23 N6 C21 111.7(4) . . ?
C22 N6 C21 110.7(4) . . ?
C26 N7 C25 111.3(3) . . ?
C26 N7 C27 108.3(3) . . ?
C25 N7 C27 112.6(3) . . ?
C26 N7 Zn3 105.4(2) . . ?
C25 N7 Zn3 105.6(2) . . ?
C27 N7 Zn3 113.4(3) . . ?
C30 N8 C29 110.1(4) . . ?
C30 N8 C28 111.7(4) . . ?
C29 N8 C28 110.7(4) . . ?
C33 N9 C34 109.1(4) . . ?
C33 N9 C32 112.5(4) . . ?
C34 N9 C32 110.0(4) . . ?
C33 N9 Zn3 108.7(3) . . ?
C34 N9 Zn3 113.9(3) . . ?
C32 N9 Zn3 102.6(2) . . ?
C35 N10 C37 112.6(4) . . ?
C35 N10 C36 110.0(4) . . ?
C37 N10 C36 108.4(4) . . ?
C2 C1 Zn1 115.3(3) . . ?
C2 C1 H1A 108.4 . . ?
Zn1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Zn1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
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 . . ?
O1 C3 C4 110.4(3) . . ?
O1 C3 C7 110.5(3) . . ?
C4 C3 C7 110.3(3) . . ?
O1 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C7 C3 H3 108.5 . . ?
N1 C4 C3 113.7(4) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C3 115.2(4) . . ?
N2 C7 H7A 108.5 . . ?
C3 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
C3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C14 110.7(3) . . ?
O2 C10 C11 110.6(3) . . ?
C14 C10 C11 107.8(3) . . ?
O2 C10 H10 109.3 . . ?
C14 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
N3 C11 C10 112.1(3) . . ?
N3 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C10 112.9(3) . . ?
N4 C14 H14A 109.0 . . ?
C10 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C10 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 108.6(3) . . ?
O3 C17 C21 110.9(3) . . ?
C18 C17 C21 112.4(3) . . ?
O3 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C21 C17 H17 108.3 . . ?
N5 C18 C17 111.5(3) . . ?
N5 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N5 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C17 112.7(3) . . ?
N6 C21 H21A 109.1 . . ?
C17 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
C17 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C28 108.0(3) . . ?
O4 C24 C25 110.8(3) . . ?
C28 C24 C25 114.6(3) . . ?
O4 C24 H24 107.8 . . ?
C28 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
N7 C25 C24 112.9(3) . . ?
N7 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N7 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C24 114.0(3) . . ?
N8 C28 H28A 108.8 . . ?
C24 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C24 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 111.4(4) . . ?
O5 C31 C35 110.9(4) . . ?
C32 C31 C35 112.6(4) . . ?
O5 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C35 C31 H31 107.2 . . ?
N9 C32 C31 111.4(4) . . ?
N9 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N9 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 C31 115.6(4) . . ?
N10 C35 H35A 108.4 . . ?
C31 C35 H35A 108.4 . . ?
N10 C35 H35B 108.4 . . ?
C31 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.989(3) . ?
Zn1 C1 2.002(4) . ?
Zn1 O2 2.106(3) . ?
Zn1 N3 2.161(3) . ?
Zn1 N1 2.806(4) . ?
Zn1 Zn2 3.0135(6) . ?
Zn2 O2 1.989(2) . ?
Zn2 O3 1.993(2) . ?
Zn2 O1 1.998(3) . ?
Zn2 O4 2.071(3) . ?
Zn2 N5 2.374(3) . ?
Zn2 Zn3 3.0983(6) . ?
Zn3 O5 1.930(3) . ?
Zn3 O3 1.987(2) . ?
Zn3 O4 2.057(3) . ?
Zn3 N7 2.174(3) . ?
Zn3 N9 2.230(3) . ?
O1 C3 1.401(5) . ?
O2 C10 1.401(5) . ?
O3 C17 1.406(4) . ?
O4 C24 1.416(4) . ?
O5 C31 1.383(5) . ?
N1 C5 1.457(8) . ?
N1 C6 1.461(7) . ?
N1 C4 1.467(6) . ?
N2 C8 1.454(6) . ?
N2 C7 1.462(5) . ?
N2 C9 1.476(6) . ?
N3 C13 1.470(5) . ?
N3 C11 1.473(5) . ?
N3 C12 1.475(6) . ?
N4 C15 1.450(6) . ?
N4 C16 1.452(6) . ?
N4 C14 1.471(5) . ?
N5 C19 1.458(5) . ?
N5 C18 1.472(5) . ?
N5 C20 1.473(5) . ?
N6 C23 1.430(6) . ?
N6 C22 1.446(6) . ?
N6 C21 1.471(5) . ?
N7 C26 1.476(5) . ?
N7 C25 1.476(5) . ?
N7 C27 1.482(5) . ?
N8 C30 1.451(6) . ?
N8 C29 1.458(6) . ?
N8 C28 1.475(5) . ?
N9 C33 1.455(6) . ?
N9 C34 1.470(6) . ?
N9 C32 1.487(5) . ?
N10 C35 1.438(5) . ?
N10 C37 1.445(6) . ?
N10 C36 1.483(7) . ?
C1 C2 1.531(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.514(6) . ?
C3 C7 1.527(6) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
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 C14 1.526(5) . ?
C10 C11 1.535(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.511(6) . ?
C17 C21 1.512(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
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 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C28 1.521(5) . ?
C24 C25 1.534(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.498(6) . ?
C31 C35 1.501(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
