#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:21:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052034.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_7052034
loop_
_publ_author_name
'Zheng, Zhanjiang'
'Zhao, Gang'
'Fablet, Rémy'
'Bouyahyi, Miloud'
'Thomas, Christophe M.'
'Roisnel, Thierry'
'Casagrande Jr, Osvaldo'
'Carpentier, Jean-François'
_publ_section_title
;
 Zinc and enolato-magnesium complexes based on bi-, tri- and
 tetradentate aminophenolate ligands
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2279
_journal_paper_doi               10.1039/b812754a
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H49 N5 O Zn'
_chemical_formula_sum            'C31 H49 N5 O Zn'
_chemical_formula_weight         573.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_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             2007-01-12T17:07:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.688(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6107(11)
_cell_length_b                   11.2967(3)
_cell_length_c                   17.4711(6)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     6196.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28903
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+2.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5024
_reflns_number_total             7145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812754a.txt
_cod_data_source_block           job_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052034
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.178943(8) 0.00382(2) 0.343427(16) 0.01889(9) Uani 1 d . . .
C1 C 0.16934(8) 0.1390(2) 0.27157(14) 0.0250(5) Uani 1 d . . .
H1A H 0.144 0.1831 0.2843 0.03 Uiso 1 calc R . .
H1B H 0.1941 0.193 0.2806 0.03 Uiso 1 calc R . .
C2 C 0.16278(9) 0.1077(2) 0.18638(15) 0.0321(6) Uani 1 d . . .
H2A H 0.1583 0.1804 0.1558 0.048 Uiso 1 calc R . .
H2B H 0.1378 0.0563 0.176 0.048 Uiso 1 calc R . .
H2C H 0.188 0.0663 0.1724 0.048 Uiso 1 calc R . .
N11 N 0.23072(6) 0.00925(15) 0.43036(12) 0.0193(4) Uani 1 d . . .
N12 N 0.22582(6) 0.08330(15) 0.49051(11) 0.0191(4) Uani 1 d . . .
C11 C 0.27744(8) -0.1568(2) 0.40431(16) 0.0285(6) Uani 1 d . . .
H11A H 0.2594 -0.1559 0.3547 0.043 Uiso 0.5 calc PR . .
H11B H 0.2746 -0.2333 0.4296 0.043 Uiso 0.5 calc PR . .
H11C H 0.3072 -0.1445 0.3957 0.043 Uiso 0.5 calc PR . .
H11D H 0.3014 -0.1999 0.4319 0.043 Uiso 0.5 calc PR . .
H11E H 0.2862 -0.1225 0.3571 0.043 Uiso 0.5 calc PR . .
H11F H 0.2536 -0.2113 0.391 0.043 Uiso 0.5 calc PR . .
C12 C 0.26385(7) -0.06004(19) 0.45452(15) 0.0209(5) Uani 1 d . . .
C13 C 0.28040(8) -0.0286(2) 0.52914(15) 0.0245(5) Uani 1 d . . .
H13 H 0.3044 -0.0629 0.5589 0.029 Uiso 1 calc R . .
C14 C 0.25533(7) 0.0614(2) 0.55136(14) 0.0220(5) Uani 1 d . . .
C15 C 0.25681(8) 0.1288(2) 0.62509(15) 0.0293(6) Uani 1 d . . .
H15A H 0.2338 0.1875 0.621 0.044 Uiso 0.5 calc PR . .
H15B H 0.2843 0.1691 0.6354 0.044 Uiso 0.5 calc PR . .
H15C H 0.2532 0.074 0.6673 0.044 Uiso 0.5 calc PR . .
H15D H 0.2804 0.0996 0.6615 0.044 Uiso 0.5 calc PR . .
H15E H 0.2299 0.1179 0.6471 0.044 Uiso 0.5 calc PR . .
H15F H 0.261 0.2131 0.6151 0.044 Uiso 0.5 calc PR . .
C16 C 0.18771(7) 0.15634(19) 0.48571(14) 0.0212(5) Uani 1 d . . .
H16A H 0.1836 0.1958 0.4348 0.025 Uiso 1 calc R . .
H16B H 0.1917 0.2187 0.5257 0.025 Uiso 1 calc R . .
C17 C 0.14788(7) 0.08490(19) 0.49658(14) 0.0198(5) Uani 1 d . . .
H17A H 0.1519 0.0467 0.5479 0.024 Uiso 1 calc R . .
H17B H 0.1234 0.1396 0.4956 0.024 Uiso 1 calc R . .
N21 N 0.13772(6) -0.00796(14) 0.43671(11) 0.0175(4) Uani 1 d . . .
C21 C 0.09339(7) 0.00135(19) 0.39981(14) 0.0198(5) Uani 1 d . . .
H21A H 0.0893 -0.0576 0.3577 0.024 Uiso 1 calc R . .
H21B H 0.0895 0.0807 0.376 0.024 Uiso 1 calc R . .
C22 C 0.05828(7) -0.0173(2) 0.45272(15) 0.0233(5) Uani 1 d . . .
H22A H 0.0594 -0.0994 0.4726 0.028 Uiso 1 calc R . .
H22B H 0.0627 0.0375 0.4972 0.028 Uiso 1 calc R . .
N23 N 0.01719(6) 0.00484(16) 0.40920(13) 0.0238(4) Uani 1 d . . .
N24 N 0.00505(7) 0.11953(17) 0.39421(15) 0.0336(5) Uani 1 d . . .
C25 C -0.05337(10) 0.2193(3) 0.3136(2) 0.0659(12) Uani 1 d . . .
H25A H -0.0382 0.2897 0.3351 0.099 Uiso 0.5 calc PR . .
H25B H -0.0825 0.2195 0.3277 0.099 Uiso 0.5 calc PR . .
H25C H -0.0543 0.22 0.2574 0.099 Uiso 0.5 calc PR . .
H25D H -0.0784 0.1964 0.2784 0.099 Uiso 0.5 calc PR . .
H25E H -0.0342 0.2666 0.2857 0.099 Uiso 0.5 calc PR . .
H25F H -0.0624 0.2661 0.3561 0.099 Uiso 0.5 calc PR . .
C26 C -0.03060(8) 0.1102(2) 0.34533(18) 0.0349(7) Uani 1 d . . .
C27 C -0.04102(8) -0.0085(2) 0.33027(17) 0.0320(6) Uani 1 d . . .
H27 H -0.0651 -0.0379 0.2983 0.038 Uiso 1 calc R . .
C28 C -0.00975(8) -0.0731(2) 0.37069(16) 0.0288(6) Uani 1 d . . .
C29 C -0.00330(9) -0.2041(2) 0.3785(2) 0.0537(10) Uani 1 d . . .
H29A H 0.023 -0.2201 0.4124 0.081 Uiso 0.5 calc PR . .
H29B H -0.0012 -0.2387 0.3276 0.081 Uiso 0.5 calc PR . .
H29C H -0.0275 -0.2394 0.4006 0.081 Uiso 0.5 calc PR . .
H29D H -0.0268 -0.2453 0.348 0.081 Uiso 0.5 calc PR . .
H29E H -0.0026 -0.2268 0.4328 0.081 Uiso 0.5 calc PR . .
H29F H 0.0237 -0.226 0.3598 0.081 Uiso 0.5 calc PR . .
O31 O 0.17665(5) -0.16136(13) 0.32014(10) 0.0228(4) Uani 1 d . . .
C31 C 0.15190(7) -0.24320(18) 0.34671(14) 0.0188(5) Uani 1 d . . .
C32 C 0.13584(7) -0.23096(18) 0.41775(13) 0.0170(5) Uani 1 d . . .
C33 C 0.14773(7) -0.12798(18) 0.47064(13) 0.0179(5) Uani 1 d . . .
H33A H 0.1328 -0.1368 0.517 0.021 Uiso 1 calc R . .
H33B H 0.1787 -0.132 0.4876 0.021 Uiso 1 calc R . .
C34 C 0.11022(7) -0.31955(19) 0.44478(14) 0.0187(5) Uani 1 d . . .
H34 H 0.0996 -0.3091 0.493 0.022 Uiso 1 calc R . .
C35 C 0.14158(7) -0.34801(19) 0.30246(13) 0.0185(5) Uani 1 d . . .
C36 C 0.15775(7) -0.3654(2) 0.22389(14) 0.0224(5) Uani 1 d . . .
C36A C 0.13975(9) -0.2671(2) 0.16880(15) 0.0310(6) Uani 1 d . . .
H36A H 0.1501 -0.278 0.1185 0.046 Uiso 1 calc R . .
H36B H 0.1491 -0.1899 0.19 0.046 Uiso 1 calc R . .
H36C H 0.1086 -0.2706 0.1627 0.046 Uiso 1 calc R . .
C36B C 0.20671(8) -0.3636(2) 0.23229(15) 0.0271(6) Uani 1 d . . .
H36D H 0.2165 -0.3748 0.1816 0.041 Uiso 1 calc R . .
H36E H 0.2178 -0.4276 0.2669 0.041 Uiso 1 calc R . .
H36F H 0.217 -0.2873 0.2537 0.041 Uiso 1 calc R . .
C36C C 0.14337(9) -0.4842(2) 0.18719(16) 0.0308(6) Uani 1 d . . .
H36G H 0.1543 -0.492 0.1372 0.046 Uiso 1 calc R . .
H36H H 0.1122 -0.4875 0.1798 0.046 Uiso 1 calc R . .
H36I H 0.1544 -0.549 0.2211 0.046 Uiso 1 calc R . .
C37 C 0.11620(7) -0.43271(19) 0.33254(14) 0.0199(5) Uani 1 d . . .
H37 H 0.1095 -0.5023 0.3031 0.024 Uiso 1 calc R . .
C38 C 0.10004(7) -0.42198(18) 0.40290(14) 0.0195(5) Uani 1 d . . .
C39 C 0.07216(8) -0.52125(19) 0.43003(15) 0.0236(5) Uani 1 d . . .
C39A C 0.05763(8) -0.4941(2) 0.50874(15) 0.0269(5) Uani 1 d . . .
H39A H 0.0826 -0.4816 0.5466 0.04 Uiso 1 calc R . .
H39B H 0.041 -0.5608 0.525 0.04 Uiso 1 calc R . .
H39C H 0.04 -0.4225 0.505 0.04 Uiso 1 calc R . .
C39B C 0.03286(8) -0.5402(2) 0.37133(16) 0.0290(6) Uani 1 d . . .
H39D H 0.0153 -0.6037 0.3893 0.043 Uiso 1 calc R . .
H39E H 0.0419 -0.5622 0.3215 0.043 Uiso 1 calc R . .
H39F H 0.0162 -0.4669 0.3657 0.043 Uiso 1 calc R . .
C39C C 0.09789(9) -0.6370(2) 0.43773(18) 0.0368(7) Uani 1 d . . .
H39G H 0.1232 -0.6259 0.475 0.055 Uiso 1 calc R . .
H39H H 0.1066 -0.6585 0.3875 0.055 Uiso 1 calc R . .
H39I H 0.0802 -0.7003 0.4555 0.055 Uiso 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 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
_geom_angle_publ_flag
O31 Zn1 C1 128.33(9) . . ?
O31 Zn1 N11 100.93(7) . . ?
C1 Zn1 N11 119.05(9) . . ?
O31 Zn1 N21 95.01(6) . . ?
C1 Zn1 N21 117.09(8) . . ?
N11 Zn1 N21 86.86(7) . . ?
C2 C1 Zn1 115.81(17) . . ?
C2 C1 H1A 108.3 . . ?
Zn1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Zn1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
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 . . ?
C12 N11 N12 105.70(19) . . ?
C12 N11 Zn1 136.69(16) . . ?
N12 N11 Zn1 115.19(13) . . ?
C14 N12 N11 111.28(18) . . ?
C14 N12 C16 129.8(2) . . ?
N11 N12 C16 118.06(19) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C12 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C12 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N11 C12 C13 110.0(2) . . ?
N11 C12 C11 120.7(2) . . ?
C13 C12 C11 129.3(2) . . ?
C14 C13 C12 106.7(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N12 C14 C13 106.3(2) . . ?
N12 C14 C15 122.3(2) . . ?
C13 C14 C15 131.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15A C15 H15D 141.1 . . ?
H15B C15 H15D 56.3 . . ?
H15C C15 H15D 56.3 . . ?
C14 C15 H15E 109.5 . . ?
H15A C15 H15E 56.3 . . ?
H15B C15 H15E 141.1 . . ?
H15C C15 H15E 56.3 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15A C15 H15F 56.3 . . ?
H15B C15 H15F 56.3 . . ?
H15C C15 H15F 141.1 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N12 C16 C17 112.50(18) . . ?
N12 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N12 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N21 C17 C16 113.48(19) . . ?
N21 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N21 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C21 N21 C17 111.86(17) . . ?
C21 N21 C33 112.52(16) . . ?
C17 N21 C33 109.93(18) . . ?
C21 N21 Zn1 106.59(14) . . ?
C17 N21 Zn1 112.25(13) . . ?
C33 N21 Zn1 103.37(12) . . ?
N21 C21 C22 116.2(2) . . ?
N21 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
N21 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N23 C22 C21 109.0(2) . . ?
N23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C28 N23 N24 112.1(2) . . ?
C28 N23 C22 128.67(19) . . ?
N24 N23 C22 118.58(19) . . ?
C26 N24 N23 104.1(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25D 109.5 . . ?
H25A C25 H25D 141.1 . . ?
H25B C25 H25D 56.3 . . ?
H25C C25 H25D 56.3 . . ?
C26 C25 H25E 109.5 . . ?
H25A C25 H25E 56.3 . . ?
H25B C25 H25E 141.1 . . ?
H25C C25 H25E 56.3 . . ?
H25D C25 H25E 109.5 . . ?
C26 C25 H25F 109.5 . . ?
H25A C25 H25F 56.3 . . ?
H25B C25 H25F 56.3 . . ?
H25C C25 H25F 141.1 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N24 C26 C27 111.0(2) . . ?
N24 C26 C25 120.2(2) . . ?
C27 C26 C25 128.7(3) . . ?
C28 C27 C26 106.0(2) . . ?
C28 C27 H27 127 . . ?
C26 C27 H27 127 . . ?
N23 C28 C27 106.7(2) . . ?
N23 C28 C29 121.9(2) . . ?
C27 C28 C29 131.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
C28 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C31 O31 Zn1 127.92(14) . . ?
O31 C31 C32 122.0(2) . . ?
O31 C31 C35 119.6(2) . . ?
C32 C31 C35 118.48(19) . . ?
C31 C32 C34 120.7(2) . . ?
C31 C32 C33 121.96(19) . . ?
C34 C32 C33 117.2(2) . . ?
N21 C33 C32 115.46(18) . . ?
N21 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
N21 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C38 C34 C32 121.7(2) . . ?
C38 C34 H34 119.2 . . ?
C32 C34 H34 119.2 . . ?
C37 C35 C31 118.1(2) . . ?
C37 C35 C36 121.2(2) . . ?
C31 C35 C36 120.76(19) . . ?
C35 C36 C36C 111.94(19) . . ?
C35 C36 C36A 109.32(19) . . ?
C36C C36 C36A 107.5(2) . . ?
C35 C36 C36B 110.5(2) . . ?
C36C C36 C36B 107.33(19) . . ?
C36A C36 C36B 110.2(2) . . ?
C36 C36A H36A 109.5 . . ?
C36 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C36 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C36 C36B H36D 109.5 . . ?
C36 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C36 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C36 C36C H36G 109.5 . . ?
C36 C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C36 C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C38 C37 C35 124.2(2) . . ?
C38 C37 H37 117.9 . . ?
C35 C37 H37 117.9 . . ?
C34 C38 C37 116.9(2) . . ?
C34 C38 C39 123.6(2) . . ?
C37 C38 C39 119.5(2) . . ?
C39B C39 C39A 109.0(2) . . ?
C39B C39 C38 110.2(2) . . ?
C39A C39 C38 111.98(19) . . ?
C39B C39 C39C 108.6(2) . . ?
C39A C39 C39C 107.6(2) . . ?
C38 C39 C39C 109.34(19) . . ?
C39 C39A H39A 109.5 . . ?
C39 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C39 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C39 C39B H39D 109.5 . . ?
C39 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C39 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C39 C39C H39G 109.5 . . ?
C39 C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C39 C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 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 O31 1.9094(15) . ?
Zn1 C1 1.978(2) . ?
Zn1 N11 2.100(2) . ?
Zn1 N21 2.2059(19) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
N11 C12 1.336(3) . ?
N11 N12 1.366(3) . ?
N12 C14 1.353(3) . ?
N12 C16 1.454(3) . ?
C11 C12 1.495(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C11 H11D 0.98 . ?
C11 H11E 0.98 . ?
C11 H11F 0.98 . ?
C12 C13 1.393(4) . ?
C13 C14 1.373(3) . ?
C13 H13 0.95 . ?
C14 C15 1.492(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C15 H15D 0.98 . ?
C15 H15E 0.98 . ?
C15 H15F 0.98 . ?
C16 C17 1.526(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N21 1.490(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
N21 C21 1.477(3) . ?
N21 C33 1.499(3) . ?
C21 C22 1.539(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 N23 1.448(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
N23 C28 1.349(3) . ?
N23 N24 1.368(3) . ?
N24 C26 1.336(3) . ?
C25 C26 1.501(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C25 H25D 0.98 . ?
C25 H25E 0.98 . ?
C25 H25F 0.98 . ?
C26 C27 1.398(3) . ?
C27 C28 1.359(4) . ?
C27 H27 0.95 . ?
C28 C29 1.499(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C29 H29D 0.98 . ?
C29 H29E 0.98 . ?
C29 H29F 0.98 . ?
O31 C31 1.329(3) . ?
C31 C32 1.401(3) . ?
C31 C35 1.431(3) . ?
C32 C34 1.403(3) . ?
C32 C33 1.506(3) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C38 1.387(3) . ?
C34 H34 0.95 . ?
C35 C37 1.390(3) . ?
C35 C36 1.532(3) . ?
C36 C36C 1.533(3) . ?
C36 C36A 1.535(3) . ?
C36 C36B 1.538(3) . ?
C36A H36A 0.98 . ?
C36A H36B 0.98 . ?
C36A H36C 0.98 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C36C H36G 0.98 . ?
C36C H36H 0.98 . ?
C36C H36I 0.98 . ?
C37 C38 1.390(3) . ?
C37 H37 0.95 . ?
C38 C39 1.535(3) . ?
C39 C39B 1.531(4) . ?
C39 C39A 1.531(4) . ?
C39 C39C 1.537(3) . ?
C39A H39A 0.98 . ?
C39A H39B 0.98 . ?
C39A H39C 0.98 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?
C39C H39G 0.98 . ?
C39C H39H 0.98 . ?
C39C H39I 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O31 Zn1 C1 C2 -5.4(2) . . . . ?
N11 Zn1 C1 C2 130.34(17) . . . . ?
N21 Zn1 C1 C2 -127.33(18) . . . . ?
O31 Zn1 N11 C12 19.6(2) . . . . ?
C1 Zn1 N11 C12 -126.5(2) . . . . ?
N21 Zn1 N11 C12 114.1(2) . . . . ?
O31 Zn1 N11 N12 -139.61(14) . . . . ?
C1 Zn1 N11 N12 74.31(17) . . . . ?
N21 Zn1 N11 N12 -45.11(14) . . . . ?
C12 N11 N12 C14 0.2(2) . . . . ?
Zn1 N11 N12 C14 165.52(14) . . . . ?
C12 N11 N12 C16 -170.08(18) . . . . ?
Zn1 N11 N12 C16 -4.7(2) . . . . ?
N12 N11 C12 C13 -1.1(2) . . . . ?
Zn1 N11 C12 C13 -161.64(17) . . . . ?
N12 N11 C12 C11 177.31(19) . . . . ?
Zn1 N11 C12 C11 16.8(3) . . . . ?
N11 C12 C13 C14 1.7(3) . . . . ?
C11 C12 C13 C14 -176.6(2) . . . . ?
N11 N12 C14 C13 0.9(2) . . . . ?
C16 N12 C14 C13 169.6(2) . . . . ?
N11 N12 C14 C15 -179.2(2) . . . . ?
C16 N12 C14 C15 -10.4(4) . . . . ?
C12 C13 C14 N12 -1.5(3) . . . . ?
C12 C13 C14 C15 178.6(2) . . . . ?
C14 N12 C16 C17 -95.2(3) . . . . ?
N11 N12 C16 C17 73.0(3) . . . . ?
N12 C16 C17 N21 -61.7(3) . . . . ?
C16 C17 N21 C21 -127.2(2) . . . . ?
C16 C17 N21 C33 107.0(2) . . . . ?
C16 C17 N21 Zn1 -7.4(2) . . . . ?
O31 Zn1 N21 C21 -86.46(13) . . . . ?
C1 Zn1 N21 C21 51.62(15) . . . . ?
N11 Zn1 N21 C21 172.83(13) . . . . ?
O31 Zn1 N21 C17 150.74(14) . . . . ?
C1 Zn1 N21 C17 -71.18(17) . . . . ?
N11 Zn1 N21 C17 50.03(14) . . . . ?
O31 Zn1 N21 C33 32.33(14) . . . . ?
C1 Zn1 N21 C33 170.41(14) . . . . ?
N11 Zn1 N21 C33 -68.38(13) . . . . ?
C17 N21 C21 C22 -63.0(2) . . . . ?
C33 N21 C21 C22 61.4(2) . . . . ?
Zn1 N21 C21 C22 174.00(15) . . . . ?
N21 C21 C22 N23 175.11(17) . . . . ?
C21 C22 N23 C28 93.4(3) . . . . ?
C21 C22 N23 N24 -76.4(3) . . . . ?
C28 N23 N24 C26 0.4(3) . . . . ?
C22 N23 N24 C26 171.8(2) . . . . ?
N23 N24 C26 C27 0.6(3) . . . . ?
N23 N24 C26 C25 -178.6(3) . . . . ?
N24 C26 C27 C28 -1.3(3) . . . . ?
C25 C26 C27 C28 177.8(3) . . . . ?
N24 N23 C28 C27 -1.2(3) . . . . ?
C22 N23 C28 C27 -171.5(2) . . . . ?
N24 N23 C28 C29 -179.4(3) . . . . ?
C22 N23 C28 C29 10.3(4) . . . . ?
C26 C27 C28 N23 1.4(3) . . . . ?
C26 C27 C28 C29 179.4(3) . . . . ?
C1 Zn1 O31 C31 -121.6(2) . . . . ?
N11 Zn1 O31 C31 96.82(19) . . . . ?
N21 Zn1 O31 C31 9.1(2) . . . . ?
Zn1 O31 C31 C32 -26.0(3) . . . . ?
Zn1 O31 C31 C35 154.87(16) . . . . ?
O31 C31 C32 C34 -179.2(2) . . . . ?
C35 C31 C32 C34 0.0(3) . . . . ?
O31 C31 C32 C33 -3.8(3) . . . . ?
C35 C31 C32 C33 175.4(2) . . . . ?
C21 N21 C33 C32 50.2(2) . . . . ?
C17 N21 C33 C32 175.58(18) . . . . ?
Zn1 N21 C33 C32 -64.41(19) . . . . ?
C31 C32 C33 N21 57.9(3) . . . . ?
C34 C32 C33 N21 -126.5(2) . . . . ?
C31 C32 C34 C38 0.3(3) . . . . ?
C33 C32 C34 C38 -175.3(2) . . . . ?
O31 C31 C35 C37 178.9(2) . . . . ?
C32 C31 C35 C37 -0.2(3) . . . . ?
O31 C31 C35 C36 -1.6(3) . . . . ?
C32 C31 C35 C36 179.2(2) . . . . ?
C37 C35 C36 C36C -1.3(3) . . . . ?
C31 C35 C36 C36C 179.3(2) . . . . ?
C37 C35 C36 C36A 117.7(2) . . . . ?
C31 C35 C36 C36A -61.7(3) . . . . ?
C37 C35 C36 C36B -120.8(2) . . . . ?
C31 C35 C36 C36B 59.8(3) . . . . ?
C31 C35 C37 C38 0.2(3) . . . . ?
C36 C35 C37 C38 -179.2(2) . . . . ?
C32 C34 C38 C37 -0.4(3) . . . . ?
C32 C34 C38 C39 -180.0(2) . . . . ?
C35 C37 C38 C34 0.1(3) . . . . ?
C35 C37 C38 C39 179.7(2) . . . . ?
C34 C38 C39 C39B 120.7(2) . . . . ?
C37 C38 C39 C39B -58.9(3) . . . . ?
C34 C38 C39 C39A -0.8(3) . . . . ?
C37 C38 C39 C39A 179.6(2) . . . . ?
C34 C38 C39 C39C -119.9(3) . . . . ?
C37 C38 C39 C39C 60.4(3) . . . . ?
