#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:52:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109530.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_7109530
loop_
_publ_author_name
'John J. Sandoval'
'Pilar Palma'
'Eleuterio Alvarez'
'Antonio Rodriguez-Delgado'
'Juan Campora'
_publ_section_title
;
 Dibenzyl and diallyl 2,6-bisiminopyridinezinc(II) complexes: selective
 alkyl migration to the pyridine ring leads to remarkably stable
 dihydropyridinates
;
_journal_name_full               Chem.Commun.
_journal_page_first              6791
_journal_paper_doi               10.1039/c3cc42798f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C47 H57 N3 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C50 H64 N3 Zn'
_chemical_formula_weight         772.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.793(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0371(12)
_cell_length_b                   16.4360(15)
_cell_length_c                   23.031(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.43
_cell_volume                     4475.9(7)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90841
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         13656
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+2.5868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                9496
_reflns_number_total             13656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42798f.txt
_cod_data_source_block           c2b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.28541(2) 0.372808(14) 0.178801(11) 0.02904(8) Uani 1 1 d .
N1 N 0.21235(14) 0.47327(10) 0.15361(7) 0.0259(3) Uani 1 1 d .
N2 N 0.38414(13) 0.42006(10) 0.10926(7) 0.0257(3) Uani 1 1 d .
N3 N 0.18848(14) 0.40914(11) 0.25477(7) 0.0279(3) Uani 1 1 d .
C1 C 0.23578(16) 0.51437(12) 0.10508(8) 0.0251(4) Uani 1 1 d .
C2 C 0.17929(17) 0.58094(12) 0.08114(9) 0.0298(4) Uani 1 1 d .
H2 H 0.2012 0.6054 0.0476 0.036 Uiso 1 1 calc R
C3 C 0.08344(18) 0.61794(13) 0.10520(10) 0.0311(4) Uani 1 1 d .
H3 H 0.1041 0.6757 0.1159 0.037 Uiso 1 1 calc R
C4 C 0.07060(19) 0.57440(14) 0.16096(10) 0.0350(5) Uani 1 1 d .
H4 H 0.0170 0.5945 0.1829 0.042 Uiso 1 1 calc R
C5 C 0.13186(16) 0.50805(12) 0.18116(9) 0.0276(4) Uani 1 1 d .
C6 C 0.33310(17) 0.48152(13) 0.08175(9) 0.0292(4) Uani 1 1 d .
C7 C 0.3684(3) 0.5209(2) 0.02938(14) 0.0592(9) Uani 1 1 d .
H7A H 0.4275 0.4881 0.0167 0.089 Uiso 1 1 calc R
H7B H 0.3977 0.5756 0.0402 0.089 Uiso 1 1 calc R
H7C H 0.3030 0.5248 -0.0030 0.089 Uiso 1 1 calc R
C8 C -0.02878(19) 0.61889(14) 0.05942(11) 0.0368(5) Uani 1 1 d .
H8A H -0.0501 0.5623 0.0474 0.044 Uiso 1 1 calc R
H8B H -0.0894 0.6419 0.0782 0.044 Uiso 1 1 calc R
C9 C -0.02014(18) 0.66800(14) 0.00525(10) 0.0346(5) Uani 1 1 d .
C10 C -0.0222(2) 0.63144(15) -0.04908(11) 0.0415(5) Uani 1 1 d .
H10 H -0.0327 0.5743 -0.0528 0.050 Uiso 1 1 calc R
C11 C -0.0094(2) 0.67676(18) -0.09823(11) 0.0481(6) Uani 1 1 d .
H11 H -0.0110 0.6505 -0.1351 0.058 Uiso 1 1 calc R
C12 C 0.0058(2) 0.75966(18) -0.09364(12) 0.0495(6) Uani 1 1 d .
H12 H 0.0147 0.7907 -0.1272 0.059 Uiso 1 1 calc R
C13 C 0.0080(3) 0.79706(16) -0.04028(12) 0.0515(7) Uani 1 1 d .
H13 H 0.0183 0.8543 -0.0370 0.062 Uiso 1 1 calc R
C14 C -0.0046(2) 0.75218(15) 0.00896(11) 0.0433(6) Uani 1 1 d .
H14 H -0.0027 0.7790 0.0457 0.052 Uiso 1 1 calc R
C15 C 0.12271(17) 0.46994(14) 0.23868(9) 0.0304(4) Uani 1 1 d .
C16 C 0.0423(2) 0.50574(19) 0.27447(11) 0.0489(7) Uani 1 1 d .
H16A H 0.0438 0.4731 0.3102 0.073 Uiso 1 1 calc R
H16B H -0.0345 0.5058 0.2509 0.073 Uiso 1 1 calc R
H16C H 0.0651 0.5617 0.2856 0.073 Uiso 1 1 calc R
C17 C 0.48290(16) 0.38425(12) 0.09373(9) 0.0267(4) Uani 1 1 d .
C18 C 0.58932(17) 0.41025(13) 0.12413(9) 0.0310(4) Uani 1 1 d .
C19 C 0.68418(19) 0.36910(15) 0.11318(11) 0.0381(5) Uani 1 1 d .
H19 H 0.7570 0.3857 0.1331 0.046 Uiso 1 1 calc R
C20 C 0.6754(2) 0.30473(17) 0.07401(11) 0.0414(5) Uani 1 1 d .
H20 H 0.7413 0.2767 0.0679 0.050 Uiso 1 1 calc R
C21 C 0.5705(2) 0.28153(15) 0.04387(11) 0.0387(5) Uani 1 1 d .
H21 H 0.5648 0.2378 0.0165 0.046 Uiso 1 1 calc R
C22 C 0.47218(18) 0.32093(14) 0.05264(10) 0.0330(4) Uani 1 1 d .
C23 C 0.5994(2) 0.48102(15) 0.16707(11) 0.0401(5) Uani 1 1 d .
H23 H 0.5400 0.5214 0.1501 0.048 Uiso 1 1 calc R
C24 C 0.5755(3) 0.4565(2) 0.22551(14) 0.0657(9) Uani 1 1 d .
H24A H 0.5037 0.4268 0.2200 0.099 Uiso 1 1 calc R
H24B H 0.5704 0.5051 0.2495 0.099 Uiso 1 1 calc R
H24C H 0.6366 0.4214 0.2456 0.099 Uiso 1 1 calc R
C25 C 0.7132(3) 0.5248(2) 0.17432(19) 0.0764(10) Uani 1 1 d .
H25A H 0.7080 0.5775 0.1936 0.115 Uiso 1 1 calc R
H25B H 0.7329 0.5334 0.1354 0.115 Uiso 1 1 calc R
H25C H 0.7717 0.4916 0.1987 0.115 Uiso 1 1 calc R
C26 C 0.3585(2) 0.29507(18) 0.01659(13) 0.0484(6) Uani 1 1 d .
H26 H 0.2980 0.3265 0.0311 0.058 Uiso 1 1 calc R
C27 C 0.3350(4) 0.2050(3) 0.0231(2) 0.0931(14) Uani 1 1 d .
H27A H 0.3950 0.1730 0.0105 0.140 Uiso 1 1 calc R
H27B H 0.2620 0.1910 -0.0016 0.140 Uiso 1 1 calc R
H27C H 0.3329 0.1928 0.0645 0.140 Uiso 1 1 calc R
C28 C 0.3508(4) 0.3143(3) -0.04841(17) 0.0967(15) Uani 1 1 d .
H28A H 0.3611 0.3729 -0.0533 0.145 Uiso 1 1 calc R
H28B H 0.2764 0.2979 -0.0704 0.145 Uiso 1 1 calc R
H28C H 0.4099 0.2845 -0.0636 0.145 Uiso 1 1 calc R
C29 C 0.19610(17) 0.37286(13) 0.31205(9) 0.0292(4) Uani 1 1 d .
C30 C 0.14376(19) 0.29686(15) 0.31667(10) 0.0354(5) Uani 1 1 d .
C31 C 0.1572(2) 0.26135(17) 0.37241(11) 0.0437(6) Uani 1 1 d .
H31 H 0.1219 0.2106 0.3768 0.052 Uiso 1 1 calc R
C32 C 0.2208(2) 0.29855(17) 0.42152(11) 0.0469(6) Uani 1 1 d .
H32 H 0.2284 0.2736 0.4593 0.056 Uiso 1 1 calc R
C33 C 0.2729(2) 0.37177(16) 0.41551(11) 0.0436(6) Uani 1 1 d .
H33 H 0.3167 0.3967 0.4494 0.052 Uiso 1 1 calc R
C34 C 0.2629(2) 0.41009(14) 0.36093(10) 0.0358(5) Uani 1 1 d .
C35 C 0.0741(2) 0.25583(18) 0.26337(12) 0.0479(6) Uani 1 1 d .
H35 H 0.1028 0.2753 0.2278 0.058 Uiso 1 1 calc R
C36 C -0.0492(3) 0.2830(4) 0.25650(18) 0.0982(16) Uani 1 1 d .
H36A H -0.0804 0.2639 0.2904 0.147 Uiso 1 1 calc R
H36B H -0.0932 0.2600 0.2201 0.147 Uiso 1 1 calc R
H36C H -0.0531 0.3425 0.2546 0.147 Uiso 1 1 calc R
C37 C 0.0853(4) 0.1631(2) 0.26524(16) 0.0910(15) Uani 1 1 d .
H37A H 0.1655 0.1482 0.2726 0.137 Uiso 1 1 calc R
H37B H 0.0477 0.1403 0.2273 0.137 Uiso 1 1 calc R
H37C H 0.0498 0.1415 0.2970 0.137 Uiso 1 1 calc R
C38 C 0.3241(2) 0.49025(16) 0.35643(11) 0.0468(6) Uani 1 1 d .
H38 H 0.3065 0.5082 0.3142 0.056 Uiso 1 1 calc R
C39 C 0.4515(3) 0.4809(2) 0.37376(16) 0.0619(8) Uani 1 1 d .
H39A H 0.4711 0.4628 0.4150 0.093 Uiso 1 1 calc R
H39B H 0.4879 0.5333 0.3694 0.093 Uiso 1 1 calc R
H39C H 0.4777 0.4404 0.3481 0.093 Uiso 1 1 calc R
C40 C 0.2838(3) 0.5566(2) 0.39365(18) 0.0711(10) Uani 1 1 d .
H40A H 0.3055 0.5427 0.4356 0.107 Uiso 1 1 calc R
H40B H 0.2013 0.5613 0.3832 0.107 Uiso 1 1 calc R
H40C H 0.3185 0.6085 0.3862 0.107 Uiso 1 1 calc R
C41 C 0.3345(2) 0.25941(14) 0.19800(13) 0.0429(6) Uani 1 1 d .
H41A H 0.2820 0.2339 0.2209 0.052 Uiso 1 1 calc R
H41B H 0.3298 0.2284 0.1608 0.052 Uiso 1 1 calc R
C42 C 0.4512(2) 0.25355(13) 0.23232(12) 0.0385(5) Uani 1 1 d .
C43 C 0.4757(2) 0.27479(16) 0.29192(12) 0.0455(6) Uani 1 1 d .
H43 H 0.4162 0.2925 0.3108 0.055 Uiso 1 1 calc R
C44 C 0.5849(3) 0.27074(19) 0.32435(13) 0.0526(7) Uani 1 1 d .
H44 H 0.5994 0.2863 0.3648 0.063 Uiso 1 1 calc R
C45 C 0.6724(2) 0.2442(2) 0.29831(14) 0.0571(8) Uani 1 1 d .
H45 H 0.7470 0.2407 0.3207 0.069 Uiso 1 1 calc R
C46 C 0.6502(2) 0.22287(19) 0.23929(14) 0.0549(7) Uani 1 1 d .
H46 H 0.7101 0.2047 0.2209 0.066 Uiso 1 1 calc R
C47 C 0.5411(2) 0.22770(16) 0.20670(13) 0.0442(6) Uani 1 1 d .
H47 H 0.5275 0.2131 0.1661 0.053 Uiso 1 1 calc R
C48 C 0.7099(10) 0.0494(8) 0.0990(5) 0.268(4) Uani 1 1 d DU
H48A H 0.7442 0.0502 0.0636 0.402 Uiso 1 1 calc R
H48B H 0.7601 0.0207 0.1309 0.402 Uiso 1 1 calc R
H48C H 0.6984 0.1053 0.1114 0.402 Uiso 1 1 calc R
C49 C 0.6017(11) 0.0077(9) 0.0858(5) 0.264(4) Uani 1 1 d DU
H49A H 0.5480 0.0333 0.1080 0.317 Uiso 1 1 calc R
H49B H 0.6115 -0.0500 0.0981 0.317 Uiso 1 1 calc R
C50 C 0.5557(8) 0.0124(9) 0.0211(5) 0.262(4) Uani 1 1 d DU
H50A H 0.6147 -0.0151 0.0035 0.315 Uiso 1 1 calc R
H50B H 0.5630 0.0709 0.0123 0.315 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'
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
N1 Zn1 C41 169.47(9) . .
N1 Zn1 N2 76.42(6) . .
C41 Zn1 N2 107.55(9) . .
N1 Zn1 N3 75.07(6) . .
C41 Zn1 N3 103.98(9) . .
N2 Zn1 N3 145.50(6) . .
C5 N1 C1 115.97(16) . .
C5 N1 Zn1 122.86(13) . .
C1 N1 Zn1 121.15(13) . .
C6 N2 C17 122.85(17) . .
C6 N2 Zn1 110.30(13) . .
C17 N2 Zn1 126.65(12) . .
C15 N3 C29 121.19(17) . .
C15 N3 Zn1 110.31(13) . .
C29 N3 Zn1 128.50(13) . .
C2 C1 N1 124.33(18) . .
C2 C1 C6 121.33(18) . .
N1 C1 C6 114.30(16) . .
C1 C2 C3 122.78(19) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C2 C3 C4 109.39(16) . .
C2 C3 C8 112.68(19) . .
C4 C3 C8 111.71(19) . .
C2 C3 H3 107.6 . .
C4 C3 H3 107.6 . .
C8 C3 H3 107.6 . .
C5 C4 C3 122.8(2) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 N1 124.23(19) . .
C4 C5 C15 121.36(19) . .
N1 C5 C15 114.26(17) . .
N2 C6 C1 116.45(17) . .
N2 C6 C7 123.70(19) . .
C1 C6 C7 119.85(18) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C3 112.48(19) . .
C9 C8 H8A 109.1 . .
C3 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C3 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C10 C9 C14 117.7(2) . .
C10 C9 C8 121.6(2) . .
C14 C9 C8 120.6(2) . .
C9 C10 C11 121.2(2) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 119.6(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 120.6(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C9 120.8(2) . .
C13 C14 H14 119.6 . .
C9 C14 H14 119.6 . .
N3 C15 C5 116.08(18) . .
N3 C15 C16 124.82(19) . .
C5 C15 C16 119.06(19) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 121.60(18) . .
C22 C17 N2 120.02(18) . .
C18 C17 N2 118.20(18) . .
C19 C18 C17 117.7(2) . .
C19 C18 C23 121.6(2) . .
C17 C18 C23 120.77(19) . .
C20 C19 C18 121.7(2) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C19 119.5(2) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 121.4(2) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C17 118.1(2) . .
C21 C22 C26 119.4(2) . .
C17 C22 C26 122.50(19) . .
C24 C23 C18 112.2(2) . .
C24 C23 C25 110.5(3) . .
C18 C23 C25 113.1(2) . .
C24 C23 H23 106.9 . .
C18 C23 H23 106.9 . .
C25 C23 H23 106.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C27 108.8(3) . .
C28 C26 C22 111.3(2) . .
C27 C26 C22 112.5(3) . .
C28 C26 H26 108.0 . .
C27 C26 H26 108.0 . .
C22 C26 H26 108.0 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 121.66(19) . .
C34 C29 N3 119.15(19) . .
C30 C29 N3 118.96(19) . .
C31 C30 C29 117.7(2) . .
C31 C30 C35 120.9(2) . .
C29 C30 C35 121.5(2) . .
C32 C31 C30 121.3(2) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C33 C32 C31 119.8(2) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 121.5(2) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C33 C34 C29 118.0(2) . .
C33 C34 C38 119.5(2) . .
C29 C34 C38 122.5(2) . .
C30 C35 C36 109.5(3) . .
C30 C35 C37 112.9(3) . .
C36 C35 C37 111.9(3) . .
C30 C35 H35 107.4 . .
C36 C35 H35 107.4 . .
C37 C35 H35 107.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C40 109.7(2) . .
C39 C38 C34 111.8(2) . .
C40 C38 C34 111.9(3) . .
C39 C38 H38 107.7 . .
C40 C38 H38 107.7 . .
C34 C38 H38 107.7 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 Zn1 113.22(16) . .
C42 C41 H41A 108.9 . .
Zn1 C41 H41A 108.9 . .
C42 C41 H41B 108.9 . .
Zn1 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C47 C42 C43 117.1(2) . .
C47 C42 C41 121.9(3) . .
C43 C42 C41 121.0(2) . .
C44 C43 C42 121.6(2) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C45 C44 C43 120.4(3) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 119.1(3) . .
C44 C45 H45 120.4 . .
C46 C45 H45 120.4 . .
C45 C46 C47 120.4(3) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C42 121.4(3) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C48 C49 C50 109.6(10) . .
C48 C49 H49A 109.7 . .
C50 C49 H49A 109.7 . .
C48 C49 H49B 109.7 . .
C50 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
C49 C50 C50 136.6(16) . 3_655
C49 C50 H50A 103.0 . .
C50 C50 H50A 103.0 3_655 .
C49 C50 H50B 103.0 . .
C50 C50 H50B 103.0 3_655 .
H50A C50 H50B 105.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.9093(16) .
Zn1 C41 1.980(2) .
Zn1 N2 2.3006(16) .
Zn1 N3 2.3545(17) .
N1 C5 1.378(3) .
N1 C1 1.380(2) .
N2 C6 1.286(3) .
N2 C17 1.431(2) .
N3 C15 1.286(3) .
N3 C29 1.435(2) .
C1 C2 1.350(3) .
C1 C6 1.479(3) .
C2 C3 1.499(3) .
C2 H2 0.9500 .
C3 C4 1.503(3) .
C3 C8 1.550(3) .
C3 H3 1.0000 .
C4 C5 1.349(3) .
C4 H4 0.9500 .
C5 C15 1.488(3) .
C6 C7 1.499(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.506(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.384(3) .
C9 C14 1.397(3) .
C10 C11 1.388(4) .
C10 H10 0.9500 .
C11 C12 1.376(4) .
C11 H11 0.9500 .
C12 C13 1.370(4) .
C12 H12 0.9500 .
C13 C14 1.385(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.504(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.396(3) .
C17 C18 1.406(3) .
C18 C19 1.390(3) .
C18 C23 1.517(3) .
C19 C20 1.381(4) .
C19 H19 0.9500 .
C20 C21 1.376(3) .
C20 H20 0.9500 .
C21 C22 1.396(3) .
C21 H21 0.9500 .
C22 C26 1.522(3) .
C23 C24 1.484(4) .
C23 C25 1.530(4) .
C23 H23 1.0000 .
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 C28 1.516(5) .
C26 C27 1.520(5) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.396(3) .
C29 C30 1.412(3) .
C30 C31 1.392(3) .
C30 C35 1.510(3) .
C31 C32 1.384(4) .
C31 H31 0.9500 .
C32 C33 1.376(4) .
C32 H32 0.9500 .
C33 C34 1.391(3) .
C33 H33 0.9500 .
C34 C38 1.522(3) .
C35 C36 1.529(5) .
C35 C37 1.530(5) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.518(4) .
C38 C40 1.522(4) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.480(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C47 1.393(3) .
C42 C43 1.393(4) .
C43 C44 1.386(4) .
C43 H43 0.9500 .
C44 C45 1.377(4) .
C44 H44 0.9500 .
C45 C46 1.381(4) .
C45 H45 0.9500 .
C46 C47 1.387(4) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.452(10) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.491(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C50 1.556(14) 3_655
C50 H50A 0.9900 .
C50 H50B 0.9900 .
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_4
C41 Zn1 N1 C5 75.1(6) .
N2 Zn1 N1 C5 -171.41(17) .
N3 Zn1 N1 C5 -11.03(15) .
C41 Zn1 N1 C1 -103.1(5) .
N2 Zn1 N1 C1 10.34(15) .
N3 Zn1 N1 C1 170.71(17) .
N1 Zn1 N2 C6 -9.94(15) .
C41 Zn1 N2 C6 159.93(16) .
N3 Zn1 N2 C6 -44.89(19) .
N1 Zn1 N2 C17 175.08(17) .
C41 Zn1 N2 C17 -15.05(19) .
N3 Zn1 N2 C17 140.13(15) .
N1 Zn1 N3 C15 9.36(15) .
C41 Zn1 N3 C15 -159.81(16) .
N2 Zn1 N3 C15 44.55(19) .
N1 Zn1 N3 C29 -170.44(18) .
C41 Zn1 N3 C29 20.39(19) .
N2 Zn1 N3 C29 -135.25(16) .
C5 N1 C1 C2 -5.5(3) .
Zn1 N1 C1 C2 172.85(16) .
C5 N1 C1 C6 172.06(18) .
Zn1 N1 C1 C6 -9.6(2) .
N1 C1 C2 C3 0.0(3) .
C6 C1 C2 C3 -177.38(19) .
C1 C2 C3 C4 5.1(3) .
C1 C2 C3 C8 -119.8(2) .
C2 C3 C4 C5 -5.3(3) .
C8 C3 C4 C5 120.2(2) .
C3 C4 C5 N1 0.3(4) .
C3 C4 C5 C15 175.7(2) .
C1 N1 C5 C4 5.4(3) .
Zn1 N1 C5 C4 -172.99(18) .
C1 N1 C5 C15 -170.32(17) .
Zn1 N1 C5 C15 11.3(2) .
C17 N2 C6 C1 -176.80(18) .
Zn1 N2 C6 C1 8.0(2) .
C17 N2 C6 C7 2.1(4) .
Zn1 N2 C6 C7 -173.1(2) .
C2 C1 C6 N2 177.1(2) .
N1 C1 C6 N2 -0.6(3) .
C2 C1 C6 C7 -1.8(3) .
N1 C1 C6 C7 -179.5(2) .
C2 C3 C8 C9 -61.0(2) .
C4 C3 C8 C9 175.39(19) .
C3 C8 C9 C10 110.5(2) .
C3 C8 C9 C14 -66.6(3) .
C14 C9 C10 C11 0.0(4) .
C8 C9 C10 C11 -177.2(2) .
C9 C10 C11 C12 0.0(4) .
C10 C11 C12 C13 -0.1(4) .
C11 C12 C13 C14 0.2(4) .
C12 C13 C14 C9 -0.2(4) .
C10 C9 C14 C13 0.1(4) .
C8 C9 C14 C13 177.3(2) .
C29 N3 C15 C5 173.32(18) .
Zn1 N3 C15 C5 -6.5(2) .
C29 N3 C15 C16 -4.5(3) .
Zn1 N3 C15 C16 175.7(2) .
C4 C5 C15 N3 -177.1(2) .
N1 C5 C15 N3 -1.3(3) .
C4 C5 C15 C16 0.8(3) .
N1 C5 C15 C16 176.6(2) .
C6 N2 C17 C22 -90.4(3) .
Zn1 N2 C17 C22 84.0(2) .
C6 N2 C17 C18 94.4(2) .
Zn1 N2 C17 C18 -91.2(2) .
C22 C17 C18 C19 -1.8(3) .
N2 C17 C18 C19 173.31(18) .
C22 C17 C18 C23 177.9(2) .
N2 C17 C18 C23 -7.0(3) .
C17 C18 C19 C20 -0.1(3) .
C23 C18 C19 C20 -179.9(2) .
C18 C19 C20 C21 1.5(4) .
C19 C20 C21 C22 -1.0(4) .
C20 C21 C22 C17 -0.9(4) .
C20 C21 C22 C26 177.8(2) .
C18 C17 C22 C21 2.3(3) .
N2 C17 C22 C21 -172.72(19) .
C18 C17 C22 C26 -176.3(2) .
N2 C17 C22 C26 8.6(3) .
C19 C18 C23 C24 -100.2(3) .
C17 C18 C23 C24 80.1(3) .
C19 C18 C23 C25 25.7(3) .
C17 C18 C23 C25 -154.1(2) .
C21 C22 C26 C28 -66.2(4) .
C17 C22 C26 C28 112.4(3) .
C21 C22 C26 C27 56.2(4) .
C17 C22 C26 C27 -125.2(3) .
C15 N3 C29 C34 -80.0(3) .
Zn1 N3 C29 C34 99.8(2) .
C15 N3 C29 C30 105.4(2) .
Zn1 N3 C29 C30 -74.8(2) .
C34 C29 C30 C31 2.6(3) .
N3 C29 C30 C31 177.0(2) .
C34 C29 C30 C35 -178.4(2) .
N3 C29 C30 C35 -4.0(3) .
C29 C30 C31 C32 -0.9(4) .
C35 C30 C31 C32 -179.9(3) .
C30 C31 C32 C33 -0.5(4) .
C31 C32 C33 C34 0.3(4) .
C32 C33 C34 C29 1.3(4) .
C32 C33 C34 C38 -178.8(3) .
C30 C29 C34 C33 -2.8(3) .
N3 C29 C34 C33 -177.2(2) .
C30 C29 C34 C38 177.4(2) .
N3 C29 C34 C38 3.0(3) .
C31 C30 C35 C36 89.2(3) .
C29 C30 C35 C36 -89.8(3) .
C31 C30 C35 C37 -36.2(4) .
C29 C30 C35 C37 144.8(3) .
C33 C34 C38 C39 62.1(3) .
C29 C34 C38 C39 -118.1(3) .
C33 C34 C38 C40 -61.5(3) .
C29 C34 C38 C40 118.4(3) .
N1 Zn1 C41 C42 -178.4(4) .
N2 Zn1 C41 C42 70.9(2) .
N3 Zn1 C41 C42 -94.96(19) .
Zn1 C41 C42 C47 -105.4(2) .
Zn1 C41 C42 C43 73.8(3) .
C47 C42 C43 C44 0.2(4) .
C41 C42 C43 C44 -179.0(2) .
C42 C43 C44 C45 -0.9(4) .
C43 C44 C45 C46 0.9(5) .
C44 C45 C46 C47 -0.3(5) .
C45 C46 C47 C42 -0.4(4) .
C43 C42 C47 C46 0.4(4) .
C41 C42 C47 C46 179.7(2) .
C48 C49 C50 C50 -175(2) 3_655
