#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307514.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_4307514
loop_
_publ_author_name
'Meaghan E. Germain'
'Thomas R. Vargo'
'Peter G. Khalifah'
'Michael J. Knapp'
_publ_section_title
;
Fluorescent Detection of Nitroaromatics and 2,3-Dimethyl- 2,3-dinitrobutane
(DMNB) by a Zinc Complex: (salophen)Zn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4422
_journal_page_last               4429
_journal_paper_doi               10.1021/ic062012c
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H54 N2 O3 Zn1'
_chemical_formula_sum            'C40 H54 N2 O3 Zn'
_chemical_formula_weight         676.22
_chemical_name_common            (salen)Zn(THF)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-06-28T16:23:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.943(2)
_cell_angle_beta                 104.094(2)
_cell_angle_gamma                92.054(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9600(4)
_cell_length_b                   13.0670(5)
_cell_length_c                   13.1540(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1824.19(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0249347
_diffrn_orient_matrix_UB_12      0.0225845
_diffrn_orient_matrix_UB_13      0.0758814
_diffrn_orient_matrix_UB_21      -0.0515446
_diffrn_orient_matrix_UB_22      -0.0587993
_diffrn_orient_matrix_UB_23      0.0168439
_diffrn_orient_matrix_UB_31      0.0748041
_diffrn_orient_matrix_UB_32      -0.0436608
_diffrn_orient_matrix_UB_33      0.0105462
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+2.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5667
_reflns_number_total             6863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062012c-file003_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C40 H54 N2 O3 Zn1'
_cod_database_code               4307514
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 0.73029(3) 0.63941(2) 0.03137(2) 0.03024(11) Uani 1 1 d . . .
O2 O 0.70509(17) 0.74520(12) -0.07088(13) 0.0308(4) Uani 1 1 d . . .
N25 N 0.7076(2) 0.51914(15) 0.12515(16) 0.0291(5) Uani 1 1 d . . .
N18 N 0.6357(2) 0.53218(15) -0.08164(16) 0.0269(5) Uani 1 1 d . . .
O41 O 0.7536(2) 0.73515(13) 0.15146(14) 0.0388(5) Uani 1 1 d . . .
C17 C 0.5875(2) 0.55234(19) -0.17955(19) 0.0262(5) Uani 1 1 d . . .
C40 C 0.7865(2) 0.71800(18) 0.25135(19) 0.0278(5) Uani 1 1 d . . .
C22 C 0.6076(2) 0.24450(19) 0.0485(2) 0.0283(5) Uani 1 1 d . . .
C15 C 0.5222(2) 0.65315(19) -0.33273(19) 0.0267(5) Uani 1 1 d . . .
C24 C 0.6629(2) 0.42641(18) 0.06753(19) 0.0268(5) Uani 1 1 d . . .
C3 C 0.6438(2) 0.74272(18) -0.16897(19) 0.0259(5) Uani 1 1 d . . .
C16 C 0.5881(2) 0.65029(18) -0.22528(19) 0.0254(5) Uani 1 1 d . . .
C35 C 0.8333(2) 0.80217(18) 0.32483(19) 0.0244(5) Uani 1 1 d . . .
C26 C 0.7320(2) 0.52739(19) 0.22695(19) 0.0279(5) Uani 1 1 d . . .
C9 C 0.5627(2) 0.83341(19) -0.32706(19) 0.0253(5) Uani 1 1 d . . .
C34 C 0.8754(2) 0.78191(18) 0.42942(19) 0.0247(5) Uani 1 1 d . . .
C28 C 0.8165(2) 0.60466(18) 0.40129(19) 0.0257(5) Uani 1 1 d . . .
O42 O 0.92622(18) 0.61197(14) 0.03526(15) 0.0388(5) Uani 1 1 d . . .
C20 C 0.5749(2) 0.34508(19) -0.1048(2) 0.0284(5) Uani 1 1 d . . .
C6 C 0.8330(3) 0.9295(2) -0.1230(2) 0.0311(6) Uani 1 1 d . . .
C11 C 0.4391(2) 0.7488(2) -0.50144(19) 0.0300(6) Uani 1 1 d . . .
C33 C 0.8655(3) 0.7486(2) 0.6527(2) 0.0349(6) Uani 1 1 d . . .
C21 C 0.5667(2) 0.25197(19) -0.0592(2) 0.0300(6) Uani 1 1 d . . .
C4 C 0.6298(2) 0.83719(18) -0.22346(18) 0.0240(5) Uani 1 1 d . . .
C29 C 0.8683(2) 0.68331(18) 0.47106(18) 0.0248(5) Uani 1 1 d . . .
C8 C 0.6717(3) 1.0285(2) -0.2392(2) 0.0331(6) Uani 1 1 d . . .
C27 C 0.7769(2) 0.61780(18) 0.29117(19) 0.0277(5) Uani 1 1 d . . .
C30 C 0.9206(2) 0.67019(19) 0.58899(19) 0.0270(5) Uani 1 1 d . . .
C10 C 0.5084(2) 0.74291(19) -0.38501(19) 0.0262(5) Uani 1 1 d . . .
C23 C 0.6555(2) 0.33096(19) 0.1114(2) 0.0277(5) Uani 1 1 d . . .
C19 C 0.6229(2) 0.43365(18) -0.04310(19) 0.0265(5) Uani 1 1 d . . .
C36 C 0.8342(2) 0.91204(18) 0.28566(19) 0.0262(5) Uani 1 1 d . . .
C7 C 0.6304(3) 0.9642(2) -0.0744(2) 0.0308(6) Uani 1 1 d . . .
C39 C 0.9137(3) 0.9236(2) 0.2054(3) 0.0371(6) Uani 1 1 d . . .
C5 C 0.6903(2) 0.93826(17) -0.16604(19) 0.0253(5) Uani 1 1 d . . .
C37 C 0.8876(3) 0.9911(2) 0.3755(2) 0.0398(7) Uani 1 1 d . . .
C38 C 0.6986(3) 0.9401(2) 0.2358(2) 0.0333(6) Uani 1 1 d . . .
C32 C 0.8898(4) 0.5631(2) 0.6218(2) 0.0407(7) Uani 1 1 d . . .
C46 C 0.9943(3) 0.6662(3) -0.0299(2) 0.0459(8) Uani 1 1 d . . .
C14 C 0.3820(4) 0.6442(3) -0.5484(3) 0.0514(9) Uani 1 1 d . . .
C31 C 1.0641(3) 0.6880(2) 0.6155(2) 0.0364(6) Uani 1 1 d . . .
C13 C 0.5312(3) 0.7879(3) -0.5637(2) 0.0376(6) Uani 1 1 d . . .
C12 C 0.3325(3) 0.8239(3) -0.5112(3) 0.0426(7) Uani 1 1 d . . .
C43 C 1.0195(3) 0.6028(3) 0.1330(2) 0.0538(9) Uani 1 1 d D . .
H43A H 1.0668 0.542 0.1293 0.065 Uiso 1 1 calc RD . .
H43B H 0.9785 0.5966 0.1902 0.065 Uiso 1 1 calc RD . .
C45 C 1.0810(3) 0.7435(3) 0.0443(3) 0.0561(10) Uani 1 1 d . . .
C44 C 1.1040(4) 0.6942(3) 0.1511(3) 0.0635(10) Uani 1 1 d D . .
H44A H 1.1911 0.6759 0.1746 0.076 Uiso 1 1 calc R . .
H44B H 1.0844 0.7406 0.2034 0.076 Uiso 1 1 calc RD . .
H22 H 0.601(2) 0.180(2) 0.079(2) 0.028(7) Uiso 1 1 d . . .
H34 H 0.910(2) 0.837(2) 0.480(2) 0.027(7) Uiso 1 1 d . . .
H21 H 0.537(3) 0.197(2) -0.102(2) 0.033(7) Uiso 1 1 d . . .
H26 H 0.720(2) 0.468(2) 0.266(2) 0.026(7) Uiso 1 1 d . . .
H28 H 0.807(2) 0.535(2) 0.424(2) 0.023(6) Uiso 1 1 d . . .
H20 H 0.550(3) 0.347(2) -0.178(2) 0.031(7) Uiso 1 1 d . . .
H17 H 0.543(2) 0.499(2) -0.227(2) 0.023(6) Uiso 1 1 d . . .
H15 H 0.489(3) 0.588(2) -0.367(2) 0.032(7) Uiso 1 1 d . . .
H6C H 0.871(3) 0.996(2) -0.090(2) 0.032(7) Uiso 1 1 d . . .
H9 H 0.554(3) 0.894(2) -0.362(2) 0.032(7) Uiso 1 1 d . . .
H23 H 0.681(3) 0.326(2) 0.186(2) 0.036(8) Uiso 1 1 d . . .
H6A H 0.874(3) 0.912(2) -0.179(3) 0.042(8) Uiso 1 1 d . . .
H6B H 0.848(3) 0.879(2) -0.069(3) 0.043(8) Uiso 1 1 d . . .
H7C H 0.637(2) 0.909(2) -0.025(2) 0.030(7) Uiso 1 1 d . . .
H39B H 0.914(3) 0.996(3) 0.185(3) 0.047(9) Uiso 1 1 d . . .
H7A H 0.539(3) 0.978(2) -0.097(2) 0.043(8) Uiso 1 1 d . . .
H38C H 0.664(3) 0.895(2) 0.175(2) 0.037(8) Uiso 1 1 d . . .
H38A H 0.646(3) 0.936(2) 0.287(3) 0.046(9) Uiso 1 1 d . . .
H39A H 0.884(3) 0.878(2) 0.144(3) 0.044(9) Uiso 1 1 d . . .
H39C H 0.997(3) 0.912(2) 0.236(3) 0.049(9) Uiso 1 1 d . . .
H38B H 0.699(3) 1.013(3) 0.210(3) 0.049(9) Uiso 1 1 d . . .
H7B H 0.668(3) 1.024(3) -0.037(3) 0.048(9) Uiso 1 1 d . . .
H13C H 0.569(3) 0.859(2) -0.535(2) 0.041(8) Uiso 1 1 d . . .
H8C H 0.714(3) 1.014(2) -0.297(2) 0.031(7) Uiso 1 1 d . . .
H13B H 0.487(3) 0.791(2) -0.637(2) 0.033(7) Uiso 1 1 d . . .
H13A H 0.597(3) 0.742(2) -0.560(2) 0.041(8) Uiso 1 1 d . . .
H8A H 0.581(3) 1.042(2) -0.267(3) 0.050(9) Uiso 1 1 d . . .
H8B H 0.715(3) 1.092(3) -0.197(3) 0.050(9) Uiso 1 1 d . . .
H32B H 0.802(3) 0.549(2) 0.606(2) 0.037(8) Uiso 1 1 d . . .
H31A H 1.098(3) 0.681(2) 0.694(3) 0.042(8) Uiso 1 1 d . . .
H33C H 0.887(3) 0.819(3) 0.638(3) 0.052(9) Uiso 1 1 d . . .
H37B H 0.973(3) 0.981(2) 0.407(3) 0.046(9) Uiso 1 1 d . . .
H37C H 0.881(3) 1.060(3) 0.350(3) 0.050(9) Uiso 1 1 d . . .
H33A H 0.900(3) 0.740(2) 0.727(3) 0.045(8) Uiso 1 1 d . . .
H32A H 0.919(3) 0.559(2) 0.700(3) 0.044(8) Uiso 1 1 d . . .
H31C H 1.089(3) 0.757(3) 0.598(3) 0.049(9) Uiso 1 1 d . . .
H32C H 0.925(4) 0.509(3) 0.588(3) 0.072(12) Uiso 1 1 d . . .
H31B H 1.103(3) 0.637(3) 0.583(3) 0.058(10) Uiso 1 1 d . . .
H33B H 0.773(3) 0.735(2) 0.637(3) 0.050(9) Uiso 1 1 d . . .
H37A H 0.832(3) 0.992(3) 0.428(3) 0.054(10) Uiso 1 1 d . . .
H12A H 0.285(3) 0.824(2) -0.582(3) 0.047(9) Uiso 1 1 d . . .
H14C H 0.321(4) 0.618(3) -0.510(3) 0.070(12) Uiso 1 1 d . . .
H12B H 0.270(3) 0.802(3) -0.474(3) 0.060(10) Uiso 1 1 d . . .
H14A H 0.450(3) 0.594(3) -0.548(3) 0.057(10) Uiso 1 1 d . . .
H14B H 0.339(4) 0.649(3) -0.620(3) 0.066(11) Uiso 1 1 d . . .
H12C H 0.370(3) 0.897(3) -0.487(3) 0.061(10) Uiso 1 1 d . . .
H46B H 0.933(3) 0.693(2) -0.080(3) 0.040(8) Uiso 1 1 d . . .
H46A H 1.046(3) 0.621(3) -0.055(3) 0.061(10) Uiso 1 1 d . . .
H45A H 1.156(4) 0.754(3) 0.022(3) 0.080(13) Uiso 1 1 d . . .
H45B H 1.030(4) 0.813(3) 0.043(3) 0.087(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 80
H 108
N 4
O 6
Zn 2
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
O2 Zn1 O41 94.46(7) . . ?
O2 Zn1 N18 90.68(7) . . ?
O41 Zn1 N18 156.65(9) . . ?
O2 Zn1 N25 165.16(8) . . ?
O41 Zn1 N25 90.06(8) . . ?
N18 Zn1 N25 79.82(8) . . ?
O2 Zn1 O42 97.88(7) . . ?
O41 Zn1 O42 99.87(8) . . ?
N18 Zn1 O42 101.97(8) . . ?
N25 Zn1 O42 95.25(8) . . ?
C3 O2 Zn1 131.16(15) . . ?
C26 N25 C24 122.8(2) . . ?
C26 N25 Zn1 123.78(17) . . ?
C24 N25 Zn1 113.40(15) . . ?
C17 N18 C19 122.0(2) . . ?
C17 N18 Zn1 124.12(16) . . ?
C19 N18 Zn1 113.81(15) . . ?
C40 O41 Zn1 129.43(16) . . ?
N18 C17 C16 126.7(2) . . ?
N18 C17 H17 118.8(15) . . ?
C16 C17 H17 114.4(15) . . ?
O41 C40 C35 119.1(2) . . ?
O41 C40 C27 122.6(2) . . ?
C35 C40 C27 118.3(2) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.2(17) . . ?
C21 C22 H22 119.8(16) . . ?
C10 C15 C16 122.1(2) . . ?
C10 C15 H15 122.2(16) . . ?
C16 C15 H15 115.7(16) . . ?
C23 C24 N25 124.9(2) . . ?
C23 C24 C19 119.3(2) . . ?
N25 C24 C19 115.8(2) . . ?
O2 C3 C16 122.8(2) . . ?
O2 C3 C4 118.8(2) . . ?
C16 C3 C4 118.3(2) . . ?
C15 C16 C3 119.9(2) . . ?
C15 C16 C17 115.7(2) . . ?
C3 C16 C17 124.4(2) . . ?
C34 C35 C40 118.4(2) . . ?
C34 C35 C36 122.0(2) . . ?
C40 C35 C36 119.7(2) . . ?
N25 C26 C27 126.5(2) . . ?
N25 C26 H26 119.9(16) . . ?
C27 C26 H26 113.6(16) . . ?
C4 C9 C10 124.7(2) . . ?
C4 C9 H9 117.8(17) . . ?
C10 C9 H9 117.4(17) . . ?
C35 C34 C29 124.4(2) . . ?
C35 C34 H34 119.9(16) . . ?
C29 C34 H34 115.6(16) . . ?
C29 C28 C27 122.5(2) . . ?
C29 C28 H28 121.4(15) . . ?
C27 C28 H28 116.1(15) . . ?
C43 O42 C46 103.8(2) . . ?
C43 O42 Zn1 121.7(2) . . ?
C46 O42 Zn1 122.21(17) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 118.3(17) . . ?
C19 C20 H20 120.9(17) . . ?
C5 C6 H6C 109.6(16) . . ?
C5 C6 H6A 111.5(18) . . ?
H6C C6 H6A 108(2) . . ?
C5 C6 H6B 109.2(18) . . ?
H6C C6 H6B 107(2) . . ?
H6A C6 H6B 112(3) . . ?
C14 C11 C13 109.0(3) . . ?
C14 C11 C12 108.5(3) . . ?
C13 C11 C12 108.8(2) . . ?
C14 C11 C10 111.5(2) . . ?
C13 C11 C10 109.6(2) . . ?
C12 C11 C10 109.3(2) . . ?
C30 C33 H33C 112(2) . . ?
C30 C33 H33A 109.4(19) . . ?
H33C C33 H33A 107(3) . . ?
C30 C33 H33B 109(2) . . ?
H33C C33 H33B 111(3) . . ?
H33A C33 H33B 108(3) . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 117.5(18) . . ?
C22 C21 H21 122.0(18) . . ?
C9 C4 C3 118.1(2) . . ?
C9 C4 C5 122.0(2) . . ?
C3 C4 C5 119.9(2) . . ?
C28 C29 C34 116.7(2) . . ?
C28 C29 C30 123.8(2) . . ?
C34 C29 C30 119.5(2) . . ?
C5 C8 H8C 108.9(16) . . ?
C5 C8 H8A 111.6(18) . . ?
H8C C8 H8A 112(2) . . ?
C5 C8 H8B 108.2(18) . . ?
H8C C8 H8B 108(2) . . ?
H8A C8 H8B 108(3) . . ?
C28 C27 C26 116.3(2) . . ?
C28 C27 C40 119.5(2) . . ?
C26 C27 C40 124.2(2) . . ?
C32 C30 C31 108.6(2) . . ?
C32 C30 C33 108.1(2) . . ?
C31 C30 C33 108.9(2) . . ?
C32 C30 C29 112.2(2) . . ?
C31 C30 C29 108.7(2) . . ?
C33 C30 C29 110.3(2) . . ?
C15 C10 C9 116.9(2) . . ?
C15 C10 C11 123.6(2) . . ?
C9 C10 C11 119.5(2) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7(17) . . ?
C24 C23 H23 119.6(17) . . ?
C20 C19 N18 125.3(2) . . ?
C20 C19 C24 118.8(2) . . ?
N18 C19 C24 115.9(2) . . ?
C37 C36 C39 107.0(2) . . ?
C37 C36 C38 107.1(2) . . ?
C39 C36 C38 109.3(2) . . ?
C37 C36 C35 111.9(2) . . ?
C39 C36 C35 112.1(2) . . ?
C38 C36 C35 109.2(2) . . ?
C5 C7 H7C 112.1(16) . . ?
C5 C7 H7A 113.8(18) . . ?
H7C C7 H7A 106(2) . . ?
C5 C7 H7B 111(2) . . ?
H7C C7 H7B 108(2) . . ?
H7A C7 H7B 104(3) . . ?
C36 C39 H39B 109.0(19) . . ?
C36 C39 H39A 112.6(19) . . ?
H39B C39 H39A 110(3) . . ?
C36 C39 H39C 110(2) . . ?
H39B C39 H39C 105(3) . . ?
H39A C39 H39C 109(3) . . ?
C8 C5 C6 107.1(2) . . ?
C8 C5 C7 107.9(2) . . ?
C6 C5 C7 109.1(2) . . ?
C8 C5 C4 111.9(2) . . ?
C6 C5 C4 110.7(2) . . ?
C7 C5 C4 109.9(2) . . ?
C36 C37 H37B 111(2) . . ?
C36 C37 H37C 111(2) . . ?
H37B C37 H37C 108(3) . . ?
C36 C37 H37A 111(2) . . ?
H37B C37 H37A 114(3) . . ?
H37C C37 H37A 102(3) . . ?
C36 C38 H38C 109.6(17) . . ?
C36 C38 H38A 111.0(18) . . ?
H38C C38 H38A 111(3) . . ?
C36 C38 H38B 109.5(18) . . ?
H38C C38 H38B 107(2) . . ?
H38A C38 H38B 109(3) . . ?
C30 C32 H32B 111.2(18) . . ?
C30 C32 H32A 110.1(18) . . ?
H32B C32 H32A 105(2) . . ?
C30 C32 H32C 114(2) . . ?
H32B C32 H32C 107(3) . . ?
H32A C32 H32C 110(3) . . ?
O42 C46 C45 104.9(2) . . ?
O42 C46 H46B 104.2(19) . . ?
C45 C46 H46B 116(2) . . ?
O42 C46 H46A 110(2) . . ?
C45 C46 H46A 107(2) . . ?
H46B C46 H46A 115(3) . . ?
C11 C14 H14C 111(2) . . ?
C11 C14 H14A 111(2) . . ?
H14C C14 H14A 111(3) . . ?
C11 C14 H14B 111(2) . . ?
H14C C14 H14B 108(3) . . ?
H14A C14 H14B 105(3) . . ?
C30 C31 H31A 108.2(17) . . ?
C30 C31 H31C 112.0(19) . . ?
H31A C31 H31C 108(3) . . ?
C30 C31 H31B 112(2) . . ?
H31A C31 H31B 105(3) . . ?
H31C C31 H31B 111(3) . . ?
C11 C13 H13C 110.6(17) . . ?
C11 C13 H13B 109.2(16) . . ?
H13C C13 H13B 110(2) . . ?
C11 C13 H13A 110.4(18) . . ?
H13C C13 H13A 109(3) . . ?
H13B C13 H13A 107(3) . . ?
C11 C12 H12A 110(2) . . ?
C11 C12 H12B 113(2) . . ?
H12A C12 H12B 103(3) . . ?
C11 C12 H12C 110(2) . . ?
H12A C12 H12C 109(3) . . ?
H12B C12 H12C 112(3) . . ?
O42 C43 C44 108.5(3) . . ?
O42 C43 H43A 110 . . ?
C44 C43 H43A 110 . . ?
O42 C43 H43B 110 . . ?
C44 C43 H43B 110 . . ?
H43A C43 H43B 108.4 . . ?
C46 C45 C44 104.0(3) . . ?
C46 C45 H45A 110(3) . . ?
C44 C45 H45A 112(3) . . ?
C46 C45 H45B 106(2) . . ?
C44 C45 H45B 112(2) . . ?
H45A C45 H45B 112(3) . . ?
C43 C44 C45 104.8(3) . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
C43 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
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 O2 1.9413(16) . ?
Zn1 O41 1.9422(19) . ?
Zn1 N18 2.062(2) . ?
Zn1 N25 2.075(2) . ?
Zn1 O42 2.178(2) . ?
O2 C3 1.300(3) . ?
N25 C26 1.300(3) . ?
N25 C24 1.413(3) . ?
N18 C17 1.307(3) . ?
N18 C19 1.414(3) . ?
O41 C40 1.304(3) . ?
C17 C16 1.433(3) . ?
C17 H17 0.96(3) . ?
C40 C35 1.433(3) . ?
C40 C27 1.436(3) . ?
C22 C23 1.385(4) . ?
C22 C21 1.387(4) . ?
C22 H22 0.96(3) . ?
C15 C10 1.374(3) . ?
C15 C16 1.424(3) . ?
C15 H15 0.97(3) . ?
C24 C23 1.400(3) . ?
C24 C19 1.421(3) . ?
C3 C16 1.430(3) . ?
C3 C4 1.443(3) . ?
C35 C34 1.378(3) . ?
C35 C36 1.542(3) . ?
C26 C27 1.428(3) . ?
C26 H26 0.97(3) . ?
C9 C4 1.380(3) . ?
C9 C10 1.415(4) . ?
C9 H9 0.93(3) . ?
C34 C29 1.424(3) . ?
C34 H34 0.96(3) . ?
C28 C29 1.364(3) . ?
C28 C27 1.425(3) . ?
C28 H28 0.97(3) . ?
O42 C43 1.446(3) . ?
O42 C46 1.452(4) . ?
C20 C21 1.384(4) . ?
C20 C19 1.400(3) . ?
C20 H20 0.93(3) . ?
C6 C5 1.538(4) . ?
C6 H6C 0.98(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.97(3) . ?
C11 C14 1.528(4) . ?
C11 C13 1.531(4) . ?
C11 C12 1.537(4) . ?
C11 C10 1.541(3) . ?
C33 C30 1.534(4) . ?
C33 H33C 0.97(4) . ?
C33 H33A 0.97(3) . ?
C33 H33B 0.99(3) . ?
C21 H21 0.90(3) . ?
C4 C5 1.542(3) . ?
C29 C30 1.535(3) . ?
C8 C5 1.535(3) . ?
C8 H8C 1.00(3) . ?
C8 H8A 1.00(3) . ?
C8 H8B 1.02(4) . ?
C30 C32 1.528(4) . ?
C30 C31 1.533(4) . ?
C23 H23 0.96(3) . ?
C36 C37 1.531(4) . ?
C36 C39 1.532(4) . ?
C36 C38 1.535(4) . ?
C7 C5 1.541(4) . ?
C7 H7C 0.98(3) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.94(3) . ?
C39 H39B 0.99(3) . ?
C39 H39A 0.97(3) . ?
C39 H39C 0.92(4) . ?
C37 H37B 0.94(3) . ?
C37 H37C 0.97(3) . ?
C37 H37A 1.02(4) . ?
C38 H38C 0.96(3) . ?
C38 H38A 0.99(3) . ?
C38 H38B 1.02(3) . ?
C32 H32B 0.94(3) . ?
C32 H32A 1.00(3) . ?
C32 H32C 0.96(4) . ?
C46 C45 1.512(5) . ?
C46 H46B 0.91(3) . ?
C46 H46A 0.94(4) . ?
C14 H14C 0.99(4) . ?
C14 H14A 1.01(4) . ?
C14 H14B 0.95(4) . ?
C31 H31A 1.01(3) . ?
C31 H31C 0.98(3) . ?
C31 H31B 0.94(4) . ?
C13 H13C 1.03(3) . ?
C13 H13B 0.97(3) . ?
C13 H13A 0.95(3) . ?
C12 H12A 0.95(3) . ?
C12 H12B 0.97(4) . ?
C12 H12C 1.03(4) . ?
C43 C44 1.462(5) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C45 C44 1.533(5) . ?
C45 H45A 0.94(4) . ?
C45 H45B 1.08(5) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
