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#$Date: 2023-02-02 11:36:40 +0200 (Thu, 02 Feb 2023) $
#$Revision: 280761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106671.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_8106671
loop_
_publ_author_name
'Li, Guo qiang'
'Zhou, Rui ping'
'Luo, Xiao fang'
'Zhou, Hong'
'Xu, Qiang'
_publ_section_title
;
 Crystal structure of
 1,1′-((1E,1′E)-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanylylidene))bis(methanylylidene))bis(naphthalen-2-olato-κ3
 O,O′,N)zinc(II), C36H26N2O4Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              765
_journal_page_last               767
_journal_paper_doi               10.1515/ncrs-2017-0025
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C36 H26 N2 O4 Zn'
_chemical_formula_weight         615.96
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.009(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   43.237(10)
_cell_length_b                   17.201(4)
_cell_length_c                   11.271(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8167(3)
_computing_data_collection       'Bruker APEXII'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28278
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.8329
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0442
_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)+(0.0884P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4975
_reflns_number_total             7220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0025_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        8168(3)
_cod_database_code               8106671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.326086(10) 0.75276(3) 0.19582(4) 0.03364(16) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.64801(4) 0.2500 0.0460(2) Uani 1 2 d S . .
O4 O 0.32703(6) 0.83457(17) 0.0738(2) 0.0429(7) Uani 1 1 d . . .
O2 O 0.30372(6) 0.84088(15) 0.3154(2) 0.0357(6) Uani 1 1 d . . .
O5 O 0.48755(6) 0.53334(16) 0.3529(2) 0.0389(7) Uani 1 1 d . . .
O1 O 0.33563(6) 0.65285(17) 0.1268(3) 0.0493(8) Uani 1 1 d . . .
O3 O 0.33409(6) 0.70345(16) 0.4095(2) 0.0368(7) Uani 1 1 d . . .
N2 N 0.37246(7) 0.77719(19) 0.2829(3) 0.0310(7) Uani 1 1 d . . .
N1 N 0.27853(7) 0.72479(18) 0.1610(3) 0.0276(7) Uani 1 1 d . . .
O6 O 0.50315(7) 0.7127(2) 0.1094(4) 0.0850(13) Uani 1 1 d . . .
N3 N 0.45247(7) 0.63266(18) 0.1848(3) 0.0344(8) Uani 1 1 d . . .
C4 C 0.27939(9) 0.4828(2) -0.0741(3) 0.0335(9) Uani 1 1 d . . .
C20 C 0.36676(9) 0.6999(2) 0.4562(3) 0.0357(10) Uani 1 1 d . . .
C12 C 0.25723(9) 0.7751(2) 0.2050(3) 0.0271(8) Uani 1 1 d . . .
C17 C 0.27090(9) 0.8333(2) 0.2864(3) 0.0313(9) Uani 1 1 d . . .
C9 C 0.26383(9) 0.5450(2) -0.0280(3) 0.0285(8) Uani 1 1 d . . .
C13 C 0.22406(9) 0.7716(2) 0.1717(3) 0.0314(9) Uani 1 1 d . . .
H13 H 0.2141 0.7327 0.1162 0.038 Uiso 1 1 calc R . .
C38 C 0.45439(8) 0.5301(2) 0.3330(3) 0.0319(9) Uani 1 1 d . . .
C10 C 0.28304(9) 0.6043(2) 0.0478(3) 0.0276(8) Uani 1 1 d . . .
C43 C 0.43624(9) 0.5817(2) 0.2497(3) 0.0314(9) Uani 1 1 d . . .
C11 C 0.26688(9) 0.6635(2) 0.0977(3) 0.0284(8) Uani 1 1 d . . .
H11 H 0.2445 0.6577 0.0832 0.034 Uiso 1 1 calc R . .
C36 C 0.35037(9) 0.8790(2) 0.0614(3) 0.0366(9) Uani 1 1 d . . .
C45 C 0.44768(9) 0.7265(2) 0.0161(4) 0.0392(10) Uani 1 1 d . . .
C54 C 0.42445(10) 0.7656(2) -0.0809(4) 0.0395(10) Uani 1 1 d . . .
C25 C 0.38669(9) 0.7354(2) 0.3903(3) 0.0331(9) Uani 1 1 d . . .
C26 C 0.38994(9) 0.8253(2) 0.2372(3) 0.0344(9) Uani 1 1 d . . .
H26 H 0.4115 0.8284 0.2801 0.041 Uiso 1 1 calc R . .
C1 C 0.31657(9) 0.6011(2) 0.0677(3) 0.0361(9) Uani 1 1 d . . .
C21 C 0.37842(10) 0.6581(2) 0.5608(4) 0.0446(11) Uani 1 1 d . . .
H21 H 0.3643 0.6348 0.6037 0.054 Uiso 1 1 calc R . .
C44 C 0.43629(9) 0.6744(2) 0.0948(4) 0.0362(9) Uani 1 1 d . . .
H44 H 0.4139 0.6693 0.0800 0.043 Uiso 1 1 calc R . .
C5 C 0.26136(11) 0.4244(2) -0.1450(4) 0.0434(11) Uani 1 1 d . . .
H5 H 0.2720 0.3822 -0.1727 0.052 Uiso 1 1 calc R . .
C16 C 0.25213(10) 0.8856(2) 0.3334(3) 0.0392(10) Uani 1 1 d . . .
H16 H 0.2618 0.9248 0.3889 0.047 Uiso 1 1 calc R . .
C27 C 0.38154(9) 0.8738(2) 0.1325(3) 0.0332(9) Uani 1 1 d . . .
C39 C 0.44050(10) 0.4788(3) 0.3987(4) 0.0460(11) Uani 1 1 d . . .
H39 H 0.4535 0.4447 0.4552 0.055 Uiso 1 1 calc R . .
C3 C 0.31287(10) 0.4815(2) -0.0488(4) 0.0408(10) Uani 1 1 d . . .
H3 H 0.3232 0.4400 -0.0799 0.049 Uiso 1 1 calc R . .
C46 C 0.48059(12) 0.7414(3) 0.0266(5) 0.0616(14) Uani 1 1 d . . .
C15 C 0.21953(10) 0.8806(2) 0.2993(3) 0.0414(10) Uani 1 1 d . . .
H15 H 0.2067 0.9160 0.3316 0.050 Uiso 1 1 calc R . .
C8 C 0.23043(9) 0.5459(2) -0.0628(3) 0.0337(9) Uani 1 1 d . . .
H8 H 0.2193 0.5874 -0.0359 0.040 Uiso 1 1 calc R . .
C53 C 0.39141(11) 0.7580(2) -0.0980(4) 0.0455(11) Uani 1 1 d . . .
H53 H 0.3830 0.7242 -0.0466 0.055 Uiso 1 1 calc R . .
C18 C 0.31827(10) 0.8338(3) 0.4434(3) 0.0434(11) Uani 1 1 d . . .
H18A H 0.3067 0.8664 0.4914 0.052 Uiso 1 1 calc R . .
H18B H 0.3405 0.8523 0.4589 0.052 Uiso 1 1 calc R . .
C42 C 0.40346(9) 0.5799(2) 0.2382(3) 0.0378(10) Uani 1 1 d . . .
H42 H 0.3904 0.6153 0.1845 0.045 Uiso 1 1 calc R . .
C49 C 0.43530(12) 0.8156(3) -0.1625(4) 0.0542(13) Uani 1 1 d . . .
C33 C 0.39838(11) 0.9750(3) 0.0023(4) 0.0474(11) Uani 1 1 d . . .
C14 C 0.20548(9) 0.8239(2) 0.2182(3) 0.0378(10) Uani 1 1 d . . .
H14 H 0.1830 0.8207 0.1942 0.045 Uiso 1 1 calc R . .
C7 C 0.21350(10) 0.4890(2) -0.1343(4) 0.0416(10) Uani 1 1 d . . .
H7 H 0.1910 0.4919 -0.1562 0.050 Uiso 1 1 calc R . .
C41 C 0.38972(9) 0.5277(3) 0.3036(4) 0.0441(11) Uani 1 1 d . . .
H41 H 0.3673 0.5270 0.2935 0.053 Uiso 1 1 calc R . .
C28 C 0.40658(9) 0.9205(2) 0.0985(4) 0.0391(10) Uani 1 1 d . . .
C24 C 0.41929(10) 0.7243(3) 0.4342(4) 0.0455(11) Uani 1 1 d . . .
H24 H 0.4337 0.7462 0.3909 0.055 Uiso 1 1 calc R . .
C19 C 0.31757(10) 0.7504(3) 0.4819(4) 0.0439(11) Uani 1 1 d . . .
H19A H 0.3280 0.7452 0.5693 0.053 Uiso 1 1 calc R . .
H19B H 0.2953 0.7325 0.4702 0.053 Uiso 1 1 calc R . .
C40 C 0.40816(10) 0.4763(3) 0.3837(4) 0.0488(12) Uani 1 1 d . . .
H40 H 0.3986 0.4398 0.4276 0.059 Uiso 1 1 calc R . .
C37 C 0.50182(9) 0.4647(2) 0.3175(4) 0.0473(11) Uani 1 1 d . . .
H37A H 0.4915 0.4180 0.3425 0.057 Uiso 1 1 calc R . .
H37B H 0.5246 0.4632 0.3583 0.057 Uiso 1 1 calc R . .
C23 C 0.43095(11) 0.6829(3) 0.5378(4) 0.0514(12) Uani 1 1 d . . .
H23 H 0.4532 0.6764 0.5653 0.062 Uiso 1 1 calc R . .
C2 C 0.33060(10) 0.5369(2) 0.0178(4) 0.0419(10) Uani 1 1 d . . .
H2 H 0.3531 0.5336 0.0322 0.050 Uiso 1 1 calc R . .
C6 C 0.22914(11) 0.4265(3) -0.1751(4) 0.0482(12) Uani 1 1 d . . .
H6 H 0.2174 0.3864 -0.2231 0.058 Uiso 1 1 calc R . .
C22 C 0.41076(11) 0.6502(3) 0.6031(4) 0.0536(12) Uani 1 1 d . . .
H22 H 0.4191 0.6226 0.6763 0.064 Uiso 1 1 calc R . .
C47 C 0.48962(12) 0.7918(3) -0.0609(6) 0.0788(19) Uani 1 1 d . . .
H47 H 0.5116 0.8006 -0.0562 0.095 Uiso 1 1 calc R . .
C52 C 0.37124(12) 0.7985(3) -0.1874(4) 0.0582(13) Uani 1 1 d . . .
H52 H 0.3490 0.7930 -0.1956 0.070 Uiso 1 1 calc R . .
C51 C 0.38228(14) 0.8474(3) -0.2669(4) 0.0631(14) Uani 1 1 d . . .
H51 H 0.3678 0.8741 -0.3296 0.076 Uiso 1 1 calc R . .
C50 C 0.41344(14) 0.8563(3) -0.2537(4) 0.0629(14) Uani 1 1 d . . .
H50 H 0.4212 0.8906 -0.3065 0.075 Uiso 1 1 calc R . .
C34 C 0.36654(12) 0.9824(3) -0.0581(4) 0.0543(12) Uani 1 1 d . . .
H34 H 0.3609 1.0204 -0.1203 0.065 Uiso 1 1 calc R . .
C35 C 0.34375(11) 0.9380(3) -0.0316(4) 0.0487(12) Uani 1 1 d . . .
H35 H 0.3225 0.9455 -0.0755 0.058 Uiso 1 1 calc R . .
C48 C 0.46833(13) 0.8271(3) -0.1492(5) 0.0766(18) Uani 1 1 d . . .
H48 H 0.4756 0.8607 -0.2042 0.092 Uiso 1 1 calc R . .
C31 C 0.45295(14) 1.0100(4) 0.0203(5) 0.0792(18) Uani 1 1 d . . .
H31 H 0.4686 1.0406 -0.0052 0.095 Uiso 1 1 calc R . .
C30 C 0.46182(12) 0.9569(4) 0.1145(5) 0.0783(18) Uani 1 1 d . . .
H30 H 0.4836 0.9506 0.1533 0.094 Uiso 1 1 calc R . .
C29 C 0.43869(11) 0.9128(3) 0.1517(4) 0.0580(13) Uani 1 1 d . . .
H29 H 0.4451 0.8762 0.2157 0.070 Uiso 1 1 calc R . .
C32 C 0.42222(13) 1.0180(3) -0.0344(5) 0.0657(15) Uani 1 1 d . . .
H32 H 0.4164 1.0538 -0.0998 0.079 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'
O O 0.0106 0.0060 '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
O1 Zn1 O4 107.93(13) . .
O1 Zn1 N1 90.57(11) . .
O4 Zn1 N1 102.11(11) . .
O1 Zn1 N2 95.61(12) . .
O4 Zn1 N2 90.90(12) . .
N1 Zn1 N2 163.15(12) . .
O1 Zn1 O2 158.49(11) . .
O4 Zn1 O2 90.89(11) . .
N1 Zn1 O2 74.98(10) . .
N2 Zn1 O2 94.37(11) . .
O6 Zn2 O6 111.0(3) 2_655 .
O6 Zn2 N3 96.70(13) 2_655 .
O6 Zn2 N3 91.72(13) . .
O6 Zn2 N3 91.72(13) 2_655 2_655
O6 Zn2 N3 96.70(13) . 2_655
N3 Zn2 N3 165.11(18) . 2_655
O6 Zn2 O5 90.70(14) 2_655 .
O6 Zn2 O5 156.18(15) . .
N3 Zn2 O5 75.58(11) . .
N3 Zn2 O5 92.11(11) 2_655 .
O6 Zn2 O5 156.18(15) 2_655 2_655
O6 Zn2 O5 90.70(14) . 2_655
N3 Zn2 O5 92.11(11) . 2_655
N3 Zn2 O5 75.58(11) 2_655 2_655
O5 Zn2 O5 70.11(13) . 2_655
C36 O4 Zn1 129.3(3) . .
C17 O2 C18 114.8(3) . .
C17 O2 Zn1 109.4(2) . .
C18 O2 Zn1 111.8(2) . .
C38 O5 C37 114.4(3) . .
C38 O5 Zn2 106.7(2) . .
C37 O5 Zn2 112.6(2) . .
C1 O1 Zn1 129.7(3) . .
C20 O3 C19 113.5(3) . .
C26 N2 C25 118.6(3) . .
C26 N2 Zn1 121.9(3) . .
C25 N2 Zn1 119.2(2) . .
C11 N1 C12 118.5(3) . .
C11 N1 Zn1 122.5(2) . .
C12 N1 Zn1 119.0(2) . .
C46 O6 Zn2 128.5(3) . .
C44 N3 C43 119.8(3) . .
C44 N3 Zn2 121.8(3) . .
C43 N3 Zn2 117.9(2) . .
C5 C4 C3 121.0(4) . .
C5 C4 C9 119.9(4) . .
C3 C4 C9 119.1(4) . .
C21 C20 O3 119.4(4) . .
C21 C20 C25 122.2(4) . .
O3 C20 C25 118.3(3) . .
C17 C12 C13 117.6(3) . .
C17 C12 N1 116.8(3) . .
C13 C12 N1 125.6(3) . .
O2 C17 C16 120.1(3) . .
O2 C17 C12 118.8(3) . .
C16 C17 C12 121.1(4) . .
C8 C9 C4 116.5(3) . .
C8 C9 C10 124.5(3) . .
C4 C9 C10 119.0(3) . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C39 C38 C43 121.5(3) . .
C39 C38 O5 119.7(3) . .
C43 C38 O5 118.8(3) . .
C1 C10 C11 122.8(3) . .
C1 C10 C9 119.4(3) . .
C11 C10 C9 117.7(3) . .
C42 C43 C38 117.0(4) . .
C42 C43 N3 125.0(3) . .
C38 C43 N3 118.0(3) . .
N1 C11 C10 129.0(3) . .
N1 C11 H11 115.5 . .
C10 C11 H11 115.5 . .
O4 C36 C27 124.7(4) . .
O4 C36 C35 117.5(4) . .
C27 C36 C35 117.9(4) . .
C44 C45 C46 122.7(4) . .
C44 C45 C54 118.5(4) . .
C46 C45 C54 118.8(4) . .
C53 C54 C49 116.3(4) . .
C53 C54 C45 124.2(4) . .
C49 C54 C45 119.4(4) . .
C20 C25 C24 116.5(4) . .
C20 C25 N2 118.2(3) . .
C24 C25 N2 125.3(4) . .
N2 C26 C27 129.6(4) . .
N2 C26 H26 115.2 . .
C27 C26 H26 115.2 . .
O1 C1 C10 124.5(4) . .
O1 C1 C2 117.1(4) . .
C10 C1 C2 118.4(4) . .
C20 C21 C22 119.6(4) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
N3 C44 C45 128.9(4) . .
N3 C44 H44 115.5 . .
C45 C44 H44 115.5 . .
C6 C5 C4 121.9(4) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C36 C27 C26 122.9(4) . .
C36 C27 C28 119.0(4) . .
C26 C27 C28 118.2(3) . .
C40 C39 C38 120.7(4) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C2 C3 C4 122.1(4) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
O6 C46 C45 124.9(4) . .
O6 C46 C47 116.9(5) . .
C45 C46 C47 118.3(4) . .
C16 C15 C14 120.0(4) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C7 C8 C9 122.3(4) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C52 C53 C54 121.0(4) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
O2 C18 C19 109.7(3) . .
O2 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
O2 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C41 C42 C43 121.0(4) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C54 C49 C50 120.5(5) . .
C54 C49 C48 119.4(4) . .
C50 C49 C48 120.0(5) . .
C34 C33 C32 121.1(4) . .
C34 C33 C28 118.8(4) . .
C32 C33 C28 120.0(5) . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C8 C7 C6 120.5(4) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C42 C41 C40 120.8(4) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C29 C28 C33 116.6(4) . .
C29 C28 C27 124.0(4) . .
C33 C28 C27 119.4(4) . .
C23 C24 C25 121.6(4) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
O3 C19 C18 109.0(3) . .
O3 C19 H19A 109.9 . .
C18 C19 H19A 109.9 . .
O3 C19 H19B 109.9 . .
C18 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C39 C40 C41 118.9(4) . .
C39 C40 H40 120.6 . .
C41 C40 H40 120.6 . .
O5 C37 C37 109.3(3) . 2_655
O5 C37 H37A 109.8 . .
C37 C37 H37A 109.8 2_655 .
O5 C37 H37B 109.8 . .
C37 C37 H37B 109.8 2_655 .
H37A C37 H37B 108.3 . .
C24 C23 C22 120.8(4) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C3 C2 C1 121.8(4) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C5 C6 C7 118.8(4) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C21 C22 C23 119.3(4) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C48 C47 C46 122.5(5) . .
C48 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
C53 C52 C51 122.0(5) . .
C53 C52 H52 119.0 . .
C51 C52 H52 119.0 . .
C50 C51 C52 118.9(5) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C51 C50 C49 121.2(5) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C35 C34 C33 122.5(4) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C34 C35 C36 122.0(4) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C47 C48 C49 121.6(5) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.2 . .
C32 C31 C30 119.6(5) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C30 C29 119.7(5) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C28 C29 C30 122.2(5) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C31 C32 C33 121.9(5) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.968(3) .
Zn1 O4 1.975(3) .
Zn1 N1 2.062(3) .
Zn1 N2 2.067(3) .
Zn1 O2 2.375(3) .
Zn2 O6 1.966(3) 2_655
Zn2 O6 1.966(3) .
Zn2 N3 2.038(3) .
Zn2 N3 2.038(3) 2_655
Zn2 O5 2.410(3) .
Zn2 O5 2.410(3) 2_655
O4 C36 1.299(5) .
O2 C17 1.389(4) .
O2 C18 1.443(4) .
O5 C38 1.402(4) .
O5 C37 1.430(5) .
O1 C1 1.292(5) .
O3 C20 1.393(4) .
O3 C19 1.446(5) .
N2 C26 1.302(5) .
N2 C25 1.424(5) .
N1 C11 1.309(5) .
N1 C12 1.431(5) .
O6 C46 1.287(6) .
N3 C44 1.310(5) .
N3 C43 1.424(5) .
C4 C5 1.406(5) .
C4 C3 1.411(5) .
C4 C9 1.422(5) .
C20 C21 1.377(5) .
C20 C25 1.398(5) .
C12 C17 1.396(5) .
C12 C13 1.400(5) .
C17 C16 1.394(5) .
C9 C8 1.409(5) .
C9 C10 1.463(5) .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C38 C39 1.374(5) .
C38 C43 1.397(5) .
C10 C1 1.417(5) .
C10 C11 1.420(5) .
C43 C42 1.394(5) .
C11 H11 0.9500 .
C36 C27 1.407(5) .
C36 C35 1.440(6) .
C45 C44 1.424(5) .
C45 C46 1.424(6) .
C45 C54 1.471(6) .
C54 C53 1.404(6) .
C54 C49 1.414(6) .
C25 C24 1.398(5) .
C26 C27 1.425(5) .
C26 H26 0.9500 .
C1 C2 1.434(5) .
C21 C22 1.379(6) .
C21 H21 0.9500 .
C44 H44 0.9500 .
C5 C6 1.358(6) .
C5 H5 0.9500 .
C16 C15 1.378(5) .
C16 H16 0.9500 .
C27 C28 1.467(5) .
C39 C40 1.371(6) .
C39 H39 0.9500 .
C3 C2 1.343(6) .
C3 H3 0.9500 .
C46 C47 1.433(7) .
C15 C14 1.381(6) .
C15 H15 0.9500 .
C8 C7 1.370(5) .
C8 H8 0.9500 .
C53 C52 1.366(6) .
C53 H53 0.9500 .
C18 C19 1.501(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C42 C41 1.378(5) .
C42 H42 0.9500 .
C49 C50 1.415(6) .
C49 C48 1.416(7) .
C33 C34 1.397(6) .
C33 C32 1.404(6) .
C33 C28 1.417(6) .
C14 H14 0.9500 .
C7 C6 1.401(6) .
C7 H7 0.9500 .
C41 C40 1.381(6) .
C41 H41 0.9500 .
C28 C29 1.389(6) .
C24 C23 1.363(6) .
C24 H24 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C40 H40 0.9500 .
C37 C37 1.494(8) 2_655
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C23 C22 1.382(6) .
C23 H23 0.9500 .
C2 H2 0.9500 .
C6 H6 0.9500 .
C22 H22 0.9500 .
C47 C48 1.339(7) .
C47 H47 0.9500 .
C52 C51 1.390(7) .
C52 H52 0.9500 .
C51 C50 1.330(7) .
C51 H51 0.9500 .
C50 H50 0.9500 .
C34 C35 1.332(6) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C48 H48 0.9500 .
C31 C32 1.340(7) .
C31 C30 1.388(7) .
C31 H31 0.9500 .
C30 C29 1.393(6) .
C30 H30 0.9500 .
C29 H29 0.9500 .
C32 H32 0.9500 .
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
O1 Zn1 O4 C36 -93.1(3) . . . .
N1 Zn1 O4 C36 172.3(3) . . . .
N2 Zn1 O4 C36 3.1(3) . . . .
O2 Zn1 O4 C36 97.5(3) . . . .
O1 Zn1 O2 C17 -56.8(4) . . . .
O4 Zn1 O2 C17 94.8(2) . . . .
N1 Zn1 O2 C17 -7.5(2) . . . .
N2 Zn1 O2 C17 -174.3(2) . . . .
O1 Zn1 O2 C18 71.5(4) . . . .
O4 Zn1 O2 C18 -136.9(2) . . . .
N1 Zn1 O2 C18 120.8(3) . . . .
N2 Zn1 O2 C18 -45.9(3) . . . .
O6 Zn2 O5 C38 83.6(2) 2_655 . . .
O6 Zn2 O5 C38 -72.7(4) . . . .
N3 Zn2 O5 C38 -13.1(2) . . . .
N3 Zn2 O5 C38 175.4(2) 2_655 . . .
O5 Zn2 O5 C38 -110.8(2) 2_655 . . .
O6 Zn2 O5 C37 -150.1(2) 2_655 . . .
O6 Zn2 O5 C37 53.5(4) . . . .
N3 Zn2 O5 C37 113.2(2) . . . .
N3 Zn2 O5 C37 -58.4(2) 2_655 . . .
O5 Zn2 O5 C37 15.49(19) 2_655 . . .
O4 Zn1 O1 C1 -93.6(4) . . . .
N1 Zn1 O1 C1 9.3(4) . . . .
N2 Zn1 O1 C1 173.6(4) . . . .
O2 Zn1 O1 C1 56.4(5) . . . .
O1 Zn1 N2 C26 100.5(3) . . . .
O4 Zn1 N2 C26 -7.6(3) . . . .
N1 Zn1 N2 C26 -148.4(4) . . . .
O2 Zn1 N2 C26 -98.5(3) . . . .
O1 Zn1 N2 C25 -73.8(3) . . . .
O4 Zn1 N2 C25 178.0(3) . . . .
N1 Zn1 N2 C25 37.2(6) . . . .
O2 Zn1 N2 C25 87.1(3) . . . .
O1 Zn1 N1 C11 -8.1(3) . . . .
O4 Zn1 N1 C11 100.3(3) . . . .
N2 Zn1 N1 C11 -119.9(4) . . . .
O2 Zn1 N1 C11 -172.0(3) . . . .
O1 Zn1 N1 C12 173.3(3) . . . .
O4 Zn1 N1 C12 -78.2(3) . . . .
N2 Zn1 N1 C12 61.6(5) . . . .
O2 Zn1 N1 C12 9.5(2) . . . .
O6 Zn2 O6 C46 -87.3(5) 2_655 . . .
N3 Zn2 O6 C46 10.6(5) . . . .
N3 Zn2 O6 C46 178.3(5) 2_655 . . .
O5 Zn2 O6 C46 67.3(6) . . . .
O5 Zn2 O6 C46 102.7(5) 2_655 . . .
O6 Zn2 N3 C44 98.9(3) 2_655 . . .
O6 Zn2 N3 C44 -12.5(3) . . . .
N3 Zn2 N3 C44 -137.1(3) 2_655 . . .
O5 Zn2 N3 C44 -172.1(3) . . . .
O5 Zn2 N3 C44 -103.3(3) 2_655 . . .
O6 Zn2 N3 C43 -73.4(3) 2_655 . . .
O6 Zn2 N3 C43 175.2(3) . . . .
N3 Zn2 N3 C43 50.7(2) 2_655 . . .
O5 Zn2 N3 C43 15.6(2) . . . .
O5 Zn2 N3 C43 84.5(3) 2_655 . . .
C19 O3 C20 C21 71.3(5) . . . .
C19 O3 C20 C25 -112.5(4) . . . .
C11 N1 C12 C17 171.0(3) . . . .
Zn1 N1 C12 C17 -10.4(4) . . . .
C11 N1 C12 C13 -10.2(5) . . . .
Zn1 N1 C12 C13 168.4(3) . . . .
C18 O2 C17 C16 61.5(5) . . . .
Zn1 O2 C17 C16 -171.9(3) . . . .
C18 O2 C17 C12 -121.8(4) . . . .
Zn1 O2 C17 C12 4.8(4) . . . .
C13 C12 C17 O2 -176.3(3) . . . .
N1 C12 C17 O2 2.7(5) . . . .
C13 C12 C17 C16 0.4(5) . . . .
N1 C12 C17 C16 179.3(3) . . . .
C5 C4 C9 C8 -3.3(5) . . . .
C3 C4 C9 C8 176.0(3) . . . .
C5 C4 C9 C10 178.7(3) . . . .
C3 C4 C9 C10 -2.0(5) . . . .
C17 C12 C13 C14 -0.2(5) . . . .
N1 C12 C13 C14 -179.0(3) . . . .
C37 O5 C38 C39 66.5(4) . . . .
Zn2 O5 C38 C39 -168.3(3) . . . .
C37 O5 C38 C43 -116.1(4) . . . .
Zn2 O5 C38 C43 9.2(4) . . . .
C8 C9 C10 C1 -174.2(3) . . . .
C4 C9 C10 C1 3.6(5) . . . .
C8 C9 C10 C11 5.3(5) . . . .
C4 C9 C10 C11 -176.9(3) . . . .
C39 C38 C43 C42 1.4(6) . . . .
O5 C38 C43 C42 -176.1(3) . . . .
C39 C38 C43 N3 -179.7(3) . . . .
O5 C38 C43 N3 2.9(5) . . . .
C44 N3 C43 C42 -10.2(6) . . . .
Zn2 N3 C43 C42 162.3(3) . . . .
C44 N3 C43 C38 171.0(3) . . . .
Zn2 N3 C43 C38 -16.6(4) . . . .
C12 N1 C11 C10 -178.0(3) . . . .
Zn1 N1 C11 C10 3.5(5) . . . .
C1 C10 C11 N1 4.3(6) . . . .
C9 C10 C11 N1 -175.2(3) . . . .
Zn1 O4 C36 C27 4.0(6) . . . .
Zn1 O4 C36 C35 -175.8(3) . . . .
C44 C45 C54 C53 3.2(6) . . . .
C46 C45 C54 C53 -177.5(4) . . . .
C44 C45 C54 C49 -178.1(4) . . . .
C46 C45 C54 C49 1.3(6) . . . .
C21 C20 C25 C24 1.8(6) . . . .
O3 C20 C25 C24 -174.2(3) . . . .
C21 C20 C25 N2 179.8(4) . . . .
O3 C20 C25 N2 3.7(5) . . . .
C26 N2 C25 C20 163.8(4) . . . .
Zn1 N2 C25 C20 -21.6(5) . . . .
C26 N2 C25 C24 -18.4(6) . . . .
Zn1 N2 C25 C24 156.1(3) . . . .
C25 N2 C26 C27 -179.5(4) . . . .
Zn1 N2 C26 C27 6.1(6) . . . .
Zn1 O1 C1 C10 -5.1(6) . . . .
Zn1 O1 C1 C2 174.0(3) . . . .
C11 C10 C1 O1 -3.8(6) . . . .
C9 C10 C1 O1 175.7(4) . . . .
C11 C10 C1 C2 177.2(3) . . . .
C9 C10 C1 C2 -3.3(5) . . . .
O3 C20 C21 C22 175.8(4) . . . .
C25 C20 C21 C22 -0.2(7) . . . .
C43 N3 C44 C45 -177.6(4) . . . .
Zn2 N3 C44 C45 10.3(6) . . . .
C46 C45 C44 N3 -0.7(7) . . . .
C54 C45 C44 N3 178.6(4) . . . .
C3 C4 C5 C6 -176.9(4) . . . .
C9 C4 C5 C6 2.4(6) . . . .
O2 C17 C16 C15 176.5(3) . . . .
C12 C17 C16 C15 -0.2(6) . . . .
O4 C36 C27 C26 -8.5(6) . . . .
C35 C36 C27 C26 171.3(4) . . . .
O4 C36 C27 C28 171.9(4) . . . .
C35 C36 C27 C28 -8.3(6) . . . .
N2 C26 C27 C36 2.8(7) . . . .
N2 C26 C27 C28 -177.5(4) . . . .
C43 C38 C39 C40 0.5(6) . . . .
O5 C38 C39 C40 177.9(4) . . . .
C5 C4 C3 C2 179.4(4) . . . .
C9 C4 C3 C2 0.1(6) . . . .
Zn2 O6 C46 C45 -4.9(8) . . . .
Zn2 O6 C46 C47 175.3(4) . . . .
C44 C45 C46 O6 -2.8(8) . . . .
C54 C45 C46 O6 177.9(5) . . . .
C44 C45 C46 C47 177.0(5) . . . .
C54 C45 C46 C47 -2.3(7) . . . .
C17 C16 C15 C14 -0.3(6) . . . .
C4 C9 C8 C7 2.0(5) . . . .
C10 C9 C8 C7 179.8(4) . . . .
C49 C54 C53 C52 -1.3(6) . . . .
C45 C54 C53 C52 177.5(4) . . . .
C17 O2 C18 C19 73.0(4) . . . .
Zn1 O2 C18 C19 -52.3(4) . . . .
C38 C43 C42 C41 -2.0(6) . . . .
N3 C43 C42 C41 179.1(4) . . . .
C53 C54 C49 C50 1.3(6) . . . .
C45 C54 C49 C50 -177.6(4) . . . .
C53 C54 C49 C48 178.9(4) . . . .
C45 C54 C49 C48 0.0(7) . . . .
C16 C15 C14 C13 0.5(6) . . . .
C12 C13 C14 C15 -0.3(6) . . . .
C9 C8 C7 C6 0.4(6) . . . .
C43 C42 C41 C40 0.9(6) . . . .
C34 C33 C28 C29 177.0(4) . . . .
C32 C33 C28 C29 -0.1(6) . . . .
C34 C33 C28 C27 -0.4(6) . . . .
C32 C33 C28 C27 -177.6(4) . . . .
C36 C27 C28 C29 -171.3(4) . . . .
C26 C27 C28 C29 9.1(6) . . . .
C36 C27 C28 C33 5.9(6) . . . .
C26 C27 C28 C33 -173.7(4) . . . .
C20 C25 C24 C23 -1.7(6) . . . .
N2 C25 C24 C23 -179.5(4) . . . .
C20 O3 C19 C18 85.8(4) . . . .
O2 C18 C19 O3 58.3(4) . . . .
C38 C39 C40 C41 -1.7(7) . . . .
C42 C41 C40 C39 1.1(7) . . . .
C38 O5 C37 C37 78.7(4) . . . 2_655
Zn2 O5 C37 C37 -43.3(4) . . . 2_655
C25 C24 C23 C22 0.0(7) . . . .
C4 C3 C2 C1 0.2(7) . . . .
O1 C1 C2 C3 -177.6(4) . . . .
C10 C1 C2 C3 1.5(6) . . . .
C4 C5 C6 C7 0.1(6) . . . .
C8 C7 C6 C5 -1.5(6) . . . .
C20 C21 C22 C23 -1.6(7) . . . .
C24 C23 C22 C21 1.7(7) . . . .
O6 C46 C47 C48 -177.9(6) . . . .
C45 C46 C47 C48 2.3(9) . . . .
C54 C53 C52 C51 1.4(7) . . . .
C53 C52 C51 C50 -1.4(8) . . . .
C52 C51 C50 C49 1.4(8) . . . .
C54 C49 C50 C51 -1.4(8) . . . .
C48 C49 C50 C51 -179.0(5) . . . .
C32 C33 C34 C35 174.6(5) . . . .
C28 C33 C34 C35 -2.5(7) . . . .
C33 C34 C35 C36 -0.1(7) . . . .
O4 C36 C35 C34 -174.5(4) . . . .
C27 C36 C35 C34 5.7(6) . . . .
C46 C47 C48 C49 -1.0(10) . . . .
C54 C49 C48 C47 -0.2(8) . . . .
C50 C49 C48 C47 177.4(6) . . . .
C32 C31 C30 C29 -0.5(9) . . . .
C33 C28 C29 C30 0.9(7) . . . .
C27 C28 C29 C30 178.2(4) . . . .
C31 C30 C29 C28 -0.7(8) . . . .
C30 C31 C32 C33 1.3(9) . . . .
C34 C33 C32 C31 -178.1(5) . . . .
C28 C33 C32 C31 -1.0(8) . . . .
