#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330998.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_4330998
loop_
_publ_author_name
'Monami Maiti'
'Dipali Sadhukhan'
'Santarupa Thakurta'
'Syamantak Roy'
'Guillaume Pilet'
'Ray J. Butcher'
'Aline Nonat'
'Loïc J. Charbonnière'
'Samiran Mitra'
_publ_section_title
;
 Series of Dicyanamide-Interlaced Assembly of Zinc-Schiff-Base Complexes:
 Crystal Structure and Photophysical and Thermal Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12176
_journal_page_last               12187
_journal_paper_doi               10.1021/ic3012958
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C25.50 H26 N8 O4.50 Zn2'
_chemical_formula_sum            'C25.5 H26 N8 O4.5 Zn2'
_chemical_formula_weight         647.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                94.286(7)
_cell_angle_beta                 98.378(7)
_cell_angle_gamma                106.098(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9636(7)
_cell_length_b                   11.8050(11)
_cell_length_c                   13.7543(12)
_cell_measurement_reflns_used    7684
_cell_measurement_temperature    110
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1373.2(2)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23918
_diffrn_reflns_theta_full        26.662
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         3.403
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.73
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0763
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.0003712
_refine_ls_shift/su_mean         0.0000148
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 15.0 10.2 12.8 5.32 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0854
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0662
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5409
_reflns_number_total             6840
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_r_factor_ref   0.0551
_oxford_refine_ls_scale          2.593(6)
_oxford_reflns_number_all        6829
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic3012958_si_002_2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25.50 H26 N8 O4.50 Zn2'
_cod_database_code               4330998
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
C1 C 0.9394(5) 0.2734(4) 0.4455(3) 0.0368 1.0000 Uani
O2 O 0.9178(3) 0.3705(2) 0.3964(2) 0.0337 1.0000 Uani
C3 C 1.0460(4) 0.4467(3) 0.3698(3) 0.0271 1.0000 Uani
C4 C 1.1968(4) 0.4372(3) 0.3859(3) 0.0299 1.0000 Uani
C5 C 1.3175(4) 0.5217(4) 0.3572(3) 0.0322 1.0000 Uani
C6 C 1.2882(4) 0.6156(3) 0.3144(3) 0.0299 1.0000 Uani
C7 C 1.1344(4) 0.6275(3) 0.2981(3) 0.0281 1.0000 Uani
C8 C 1.0109(4) 0.5411(3) 0.3240(3) 0.0244 1.0000 Uani
O9 O 0.8626(3) 0.5441(2) 0.3088(2) 0.0293 1.0000 Uani
C10 C 1.1177(4) 0.7354(3) 0.2597(3) 0.0267 1.0000 Uani
N11 N 0.9924(4) 0.7676(3) 0.2413(2) 0.0281 1.0000 Uani
C12 C 1.0130(5) 0.8888(3) 0.2125(3) 0.0346 1.0000 Uani
C13 C 0.9737(7) 0.9649(5) 0.2937(4) 0.0533 1.0000 Uani
C14 C 1.0898(9) 0.9825(5) 0.3896(5) 0.0724 1.0000 Uani
C15 C 0.9069(5) 0.8858(4) 0.1133(4) 0.0425 1.0000 Uani
C16 C 0.7311(6) 0.8573(5) 0.1132(5) 0.0686 1.0000 Uani
N17 N 0.6577(4) 0.7359(4) 0.1328(3) 0.0471 1.0000 Uani
C18 C 0.5240(5) 0.6820(5) 0.0785(4) 0.0491 1.0000 Uani
C19 C 0.4198(5) 0.5682(4) 0.0839(3) 0.0404 1.0000 Uani
C20 C 0.2685(6) 0.5359(5) 0.0234(3) 0.0508 1.0000 Uani
C21 C 0.1595(6) 0.4319(5) 0.0266(4) 0.0533 1.0000 Uani
C22 C 0.1937(5) 0.3527(5) 0.0868(3) 0.0462 1.0000 Uani
C23 C 0.3435(5) 0.3788(4) 0.1435(3) 0.0352 1.0000 Uani
C24 C 0.4577(4) 0.4885(4) 0.1457(3) 0.0312 1.0000 Uani
O25 O 0.3938(3) 0.3048(2) 0.2037(2) 0.0374 1.0000 Uani
C26 C 0.2848(6) 0.1933(4) 0.2083(4) 0.0514 1.0000 Uani
N31 N 0.5840(4) 0.3370(3) 0.3950(2) 0.0320 1.0000 Uani
C32 C 0.5065(4) 0.2841(3) 0.4448(3) 0.0301 1.0000 Uani
N33 N 0.4194(5) 0.2128(3) 0.4948(3) 0.0462 1.0000 Uani
C34 C 0.3564(4) 0.2485(3) 0.5650(3) 0.0303 1.0000 Uani
N35 N 0.2940(4) 0.2692(3) 0.6279(3) 0.0360 1.0000 Uani
N41 N 0.7240(4) 0.2758(3) 0.1938(3) 0.0385 1.0000 Uani
C42 C 0.7559(5) 0.2180(4) 0.1351(3) 0.0401 1.0000 Uani
N43 N 0.8055(6) 0.1537(4) 0.0733(4) 0.0596 1.0000 Uani
C44 C 0.7193(7) 0.1052(4) -0.0119(4) 0.0560 1.0000 Uani
N45 N 0.6543(9) 0.0583(6) -0.0879(4) 0.0841 1.0000 Uani
O51 O 0.5148(12) 0.9182(8) 0.2776(6) 0.0723 0.5000 Uani
C52 C 0.5702(14) 1.0113(9) 0.3417(9) 0.0590 0.5000 Uani
Zn1 Zn 0.76817(5) 0.66716(4) 0.24719(3) 0.0290 1.0000 Uani
Zn2 Zn 0.67956(5) 0.39650(4) 0.28218(3) 0.0257 1.0000 Uani
O3 O 0.5947(3) 0.5105(2) 0.2067(2) 0.0304 1.0000 Uani
H13 H 0.8400 0.2280 0.4609 0.0568 1.0000 Uiso
H12 H 1.0141 0.3015 0.5061 0.0570 1.0000 Uiso
H11 H 0.9786 0.2228 0.4036 0.0567 1.0000 Uiso
H41 H 1.2180 0.3728 0.4161 0.0364 1.0000 Uiso
H51 H 1.4212 0.5139 0.3664 0.0373 1.0000 Uiso
H61 H 1.3705 0.6743 0.2957 0.0359 1.0000 Uiso
H101 H 1.2110 0.7884 0.2484 0.0321 1.0000 Uiso
H121 H 1.1248 0.9232 0.2056 0.0408 1.0000 Uiso
H131 H 0.9778 1.0434 0.2704 0.0655 1.0000 Uiso
H132 H 0.8620 0.9269 0.3039 0.0652 1.0000 Uiso
H142 H 1.0731 1.0419 0.4392 0.1151 1.0000 Uiso
H141 H 1.1978 1.0120 0.3768 0.1153 1.0000 Uiso
H143 H 1.0779 0.9064 0.4183 0.1149 1.0000 Uiso
H152 H 0.9422 0.9650 0.0925 0.0531 1.0000 Uiso
H151 H 0.9231 0.8264 0.0643 0.0534 1.0000 Uiso
H162 H 0.7210 0.9130 0.1712 0.0866 1.0000 Uiso
H161 H 0.6767 0.8742 0.0527 0.0872 1.0000 Uiso
H181 H 0.4883 0.7236 0.0273 0.0559 1.0000 Uiso
H201 H 0.2476 0.5915 -0.0196 0.0601 1.0000 Uiso
H211 H 0.0578 0.4150 -0.0136 0.0641 1.0000 Uiso
H221 H 0.1168 0.2785 0.0893 0.0554 1.0000 Uiso
H263 H 0.3347 0.1504 0.2550 0.0790 1.0000 Uiso
H262 H 0.1912 0.2027 0.2309 0.0789 1.0000 Uiso
H261 H 0.2569 0.1456 0.1447 0.0789 1.0000 Uiso
H521 H 0.4950 1.0164 0.3831 0.0710 0.5000 Uiso
H522 H 0.5946 1.0811 0.3095 0.0710 0.5000 Uiso
H523 H 0.6641 1.0072 0.3824 0.0710 0.5000 Uiso
H1 H 0.4614 0.9254 0.2180 0.0854 0.5000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . C1 H13 . 109.5 no
O2 . C1 H12 . 110.3 no
H13 . C1 H12 . 108.9 no
O2 . C1 H11 . 110.0 no
H13 . C1 H11 . 109.4 no
H12 . C1 H11 . 108.7 no
C1 . O2 C3 . 118.3(3) yes
C1 . O2 Zn2 . 131.7(2) yes
C3 . O2 Zn2 . 105.0(2) yes
O2 . C3 C4 . 125.5(3) yes
O2 . C3 C8 . 113.2(3) yes
C4 . C3 C8 . 121.3(3) yes
C3 . C4 C5 . 119.9(3) yes
C3 . C4 H41 . 120.2 no
C5 . C4 H41 . 119.9 no
C4 . C5 C6 . 120.3(3) yes
C4 . C5 H51 . 119.9 no
C6 . C5 H51 . 119.8 no
C5 . C6 C7 . 120.7(3) yes
C5 . C6 H61 . 120.6 no
C7 . C6 H61 . 118.7 no
C6 . C7 C8 . 119.6(3) yes
C6 . C7 C10 . 116.4(3) yes
C8 . C7 C10 . 123.9(3) yes
C3 . C8 C7 . 118.2(3) yes
C3 . C8 O9 . 118.5(3) yes
C7 . C8 O9 . 123.3(3) yes
C8 . O9 Zn1 . 129.6(2) yes
C8 . O9 Zn2 . 122.5(2) yes
Zn1 . O9 Zn2 . 102.64(11) yes
C7 . C10 N11 . 128.0(3) yes
C7 . C10 H101 . 115.4 no
N11 . C10 H101 . 116.5 no
C10 . N11 C12 . 116.4(3) yes
C10 . N11 Zn1 . 126.1(2) yes
C12 . N11 Zn1 . 117.5(2) yes
N11 . C12 C13 . 108.9(3) yes
N11 . C12 C15 . 111.1(3) yes
C13 . C12 C15 . 110.2(4) yes
N11 . C12 H121 . 108.6 no
C13 . C12 H121 . 109.3 no
C15 . C12 H121 . 108.9 no
C12 . C13 C14 . 111.5(5) yes
C12 . C13 H131 . 107.8 no
C14 . C13 H131 . 109.6 no
C12 . C13 H132 . 109.3 no
C14 . C13 H132 . 111.0 no
H131 . C13 H132 . 107.5 no
C13 . C14 H142 . 110.9 no
C13 . C14 H141 . 109.6 no
H142 . C14 H141 . 108.0 no
C13 . C14 H143 . 110.6 no
H142 . C14 H143 . 108.8 no
H141 . C14 H143 . 108.9 no
C12 . C15 C16 . 117.0(4) yes
C12 . C15 H152 . 106.4 no
C16 . C15 H152 . 107.5 no
C12 . C15 H151 . 108.6 no
C16 . C15 H151 . 107.7 no
H152 . C15 H151 . 109.5 no
C15 . C16 N17 . 113.9(4) yes
C15 . C16 H162 . 105.0 no
N17 . C16 H162 . 106.7 no
C15 . C16 H161 . 111.3 no
N17 . C16 H161 . 110.7 no
H162 . C16 H161 . 108.8 no
C16 . N17 C18 . 115.7(4) yes
C16 . N17 Zn1 . 119.1(3) yes
C18 . N17 Zn1 . 125.1(3) yes
N17 . C18 C19 . 129.0(4) yes
N17 . C18 H181 . 116.1 no
C19 . C18 H181 . 114.9 no
C18 . C19 C20 . 117.6(4) yes
C18 . C19 C24 . 123.6(4) yes
C20 . C19 C24 . 118.8(4) yes
C19 . C20 C21 . 121.8(4) yes
C19 . C20 H201 . 116.7 no
C21 . C20 H201 . 121.5 no
C20 . C21 C22 . 120.4(4) yes
C20 . C21 H211 . 119.0 no
C22 . C21 H211 . 120.5 no
C21 . C22 C23 . 119.4(5) yes
C21 . C22 H221 . 120.9 no
C23 . C22 H221 . 119.7 no
C22 . C23 C24 . 121.8(4) yes
C22 . C23 O25 . 124.9(4) yes
C24 . C23 O25 . 113.4(3) yes
C23 . C24 C19 . 117.7(4) yes
C23 . C24 O3 . 118.5(3) yes
C19 . C24 O3 . 123.8(4) yes
C23 . O25 C26 . 117.3(3) yes
C23 . O25 Zn2 . 110.5(2) yes
C26 . O25 Zn2 . 132.1(3) yes
O25 . C26 H263 . 108.9 no
O25 . C26 H262 . 111.3 no
H263 . C26 H262 . 108.4 no
O25 . C26 H261 . 110.6 no
H263 . C26 H261 . 107.2 no
H262 . C26 H261 . 110.2 no
C32 . N31 Zn2 . 165.0(3) yes
N31 . C32 N33 . 173.0(4) yes
C32 . N33 C34 . 123.4(4) yes
N33 . C34 N35 . 173.6(4) yes
Zn1 2_666 N35 C34 . 166.9(3) yes
C42 . N41 Zn2 . 170.7(3) yes
N41 . C42 N43 . 174.5(5) yes
C42 . N43 C44 . 121.0(5) yes
N43 . C44 N45 . 173.8(6) yes
C52 . O51 H1 . 118.1 no
O51 . C52 H521 . 110.3 no
O51 . C52 H522 . 110.5 no
H521 . C52 H522 . 108.9 no
O51 . C52 H523 . 109.8 no
H521 . C52 H523 . 108.5 no
H522 . C52 H523 . 108.8 no
N17 . Zn1 O9 . 154.81(16) yes
N17 . Zn1 N11 . 95.87(14) yes
O9 . Zn1 N11 . 88.35(12) yes
N17 . Zn1 N35 2_666 105.20(16) yes
O9 . Zn1 N35 2_666 97.06(12) yes
N11 . Zn1 N35 2_666 107.63(13) yes
N17 . Zn1 O3 . 88.15(14) yes
O9 . Zn1 O3 . 75.80(10) yes
N11 . Zn1 O3 . 148.30(12) yes
N35 2_666 Zn1 O3 . 101.52(13) yes
O25 . Zn2 O2 . 146.22(9) yes
O25 . Zn2 O9 . 145.96(9) yes
O2 . Zn2 O9 . 67.48(9) yes
O25 . Zn2 N41 . 86.12(14) yes
O2 . Zn2 N41 . 82.22(13) yes
O9 . Zn2 N41 . 110.07(14) yes
O25 . Zn2 N31 . 77.92(12) yes
O2 . Zn2 N31 . 78.55(12) yes
O9 . Zn2 N31 . 117.89(13) yes
N41 . Zn2 N31 . 114.94(15) yes
O25 . Zn2 O3 . 68.45(10) yes
O2 . Zn2 O3 . 145.11(9) yes
O9 . Zn2 O3 . 77.65(11) yes
N41 . Zn2 O3 . 111.94(14) yes
N31 . Zn2 O3 . 118.92(12) yes
C24 . O3 Zn1 . 128.8(2) yes
C24 . O3 Zn2 . 128.1(2) yes
Zn1 . O3 Zn2 . 103.06(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.417(4) yes
C1 H13 . 0.966 no
C1 H12 . 0.963 no
C1 H11 . 0.968 no
O2 C3 . 1.364(4) yes
O2 Zn2 . 2.565(3) yes
C3 C4 . 1.375(5) yes
C3 C8 . 1.407(5) yes
C4 C5 . 1.380(6) yes
C4 H41 . 0.944 no
C5 C6 . 1.363(6) yes
C5 H51 . 0.951 no
C6 C7 . 1.411(5) yes
C6 H61 . 0.943 no
C7 C8 . 1.391(5) yes
C7 C10 . 1.451(5) yes
C8 O9 . 1.326(4) yes
O9 Zn1 . 2.050(2) yes
O9 Zn2 . 2.002(3) yes
C10 N11 . 1.280(5) yes
C10 H101 . 0.936 no
N11 C12 . 1.482(5) yes
N11 Zn1 . 2.047(3) yes
C12 C13 . 1.523(7) yes
C12 C15 . 1.537(6) yes
C12 H121 . 0.993 no
C13 C14 . 1.519(8) yes
C13 H131 . 0.995 no
C13 H132 . 1.012 no
C14 H142 . 0.998 no
C14 H141 . 0.981 no
C14 H143 . 0.992 no
C15 C16 . 1.518(7) yes
C15 H152 . 0.979 no
C15 H151 . 0.990 no
C16 N17 . 1.464(6) yes
C16 H162 . 1.025 no
C16 H161 . 0.965 no
N17 C18 . 1.282(7) yes
N17 Zn1 . 2.073(4) yes
C18 C19 . 1.422(7) yes
C18 H181 . 0.955 no
C19 C20 . 1.419(6) yes
C19 C24 . 1.392(6) yes
C20 C21 . 1.348(8) yes
C20 H201 . 0.954 no
C21 C22 . 1.362(8) yes
C21 H211 . 0.955 no
C22 C23 . 1.392(6) yes
C22 H221 . 0.959 no
C23 C24 . 1.405(6) yes
C23 O25 . 1.367(5) yes
C24 O3 . 1.330(4) yes
O25 C26 . 1.418(5) yes
O25 Zn2 . 2.526(3) yes
C26 H263 . 0.978 no
C26 H262 . 0.968 no
C26 H261 . 0.964 no
N31 C32 . 1.141(5) yes
N31 Zn2 . 1.963(3) yes
C32 N33 . 1.293(5) yes
N33 C34 . 1.287(5) yes
C34 N35 . 1.143(5) yes
N35 Zn1 2_666 2.036(4) yes
N41 C42 . 1.137(5) yes
N41 Zn2 . 1.965(4) yes
C42 N43 . 1.302(6) yes
N43 C44 . 1.300(8) yes
C44 N45 . 1.139(8) yes
O51 C52 . 1.287(14) yes
O51 H1 . 0.909 no
C52 H521 . 0.955 no
C52 H522 . 0.952 no
C52 H523 . 0.956 no
Zn1 O3 . 2.037(3) yes
Zn2 O3 . 2.003(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 H162 O51 . 136.1 1.025 2.530 3.346(7) yes
O51 H1 N45 2_665 179.8 0.909 1.983 2.893(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139137999
