#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:57:20 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/15/2311552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311552
loop_
_publ_author_name
'H\"okelek, Tuncer'
'\"Ozbek, Elif'
'Sert\,celik, Mustafa'
'\,Sahin Yenice, \,Ci\(gdem'
'Necefo\(glu, Hacali'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
hexa-kis-(\m-benzoato-\k2O:O')bis-(pyridine-3-carbo-nitrile-\kN1)trizinc(II).
;
_journal_coeditor_code NK2240
_journal_issue 'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 1966
_journal_page_last 1970
_journal_paper_doi 10.1107/S2056989017016899
_journal_volume 73
_journal_year 2017
_chemical_formula_iupac '[Zn3 (C6 H5 O2)6 (C6 H4 N2)2]'
_chemical_formula_moiety 'C54 H38 N4 O12 Zn3'
_chemical_formula_sum 'C54 H38 N4 O12 Zn3'
_chemical_formula_weight 1130.99
_chemical_name_systematic
Hexakis(\m-benzoato-\k^2^O:O')bis(pyridine-3-carbonitrile-\kN^1^)trizinc(II)
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_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 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 21.7698(4)
_cell_length_b 10.7768(2)
_cell_length_c 22.2272(4)
_cell_measurement_reflns_used 9334
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 26.38
_cell_measurement_theta_min 3.23
_cell_volume 5214.70(17)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_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 0.0439
_diffrn_reflns_av_sigmaI/netI 0.0248
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 57535
_diffrn_reflns_theta_full 26.32
_diffrn_reflns_theta_max 26.32
_diffrn_reflns_theta_min 2.79
_exptl_absorpt_coefficient_mu 1.434
_exptl_absorpt_correction_T_max 0.805
_exptl_absorpt_correction_T_min 0.769
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.441
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 2304
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.14
_refine_diff_density_max 0.508
_refine_diff_density_min -0.530
_refine_ls_extinction_coef 0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref 1.252
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 332
_refine_ls_number_reflns 5205
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.252
_refine_ls_R_factor_all 0.0836
_refine_ls_R_factor_gt 0.0605
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+23.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1219
_refine_ls_wR_factor_ref 0.1357
_reflns_number_gt 4090
_reflns_number_total 5205
_reflns_threshold_expression I>2sigma(I)
_iucr_refine_instructions_details
;
TITL hacali15_a.res in Pbca
CELL 0.71073 21.7698 10.7768 22.2272 90.000 90.000 90.000
ZERR 4.00 0.0004 0.0002 0.0004 0.000 0.000 0.000
LATT 1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM - X, 1/2 + Y, 1/2 - Z
SYMM 1/2 + X, 1/2 - Y, - Z
SFAC C H N O ZN
UNIT 216 152 16 48 12
MERG 2
OMIT 2 6 0
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
LIST 4
L.S. 10
WGHT 0.000000 23.031799
EXTI 0.003293
FVAR 0.29645
ZN1 5 0.500000 1.000000 0.500000 10.50000 0.04252 0.02345 =
0.03250 -0.00203 -0.00055 0.00372
ZN2 5 0.543017 0.721211 0.442600 11.00000 0.04389 0.03010 =
0.03914 -0.00419 -0.00020 0.00318
O1 4 0.441931 0.855433 0.516230 11.00000 0.08217 0.04385 =
0.05983 -0.01450 0.02613 -0.02549
O2 4 0.455780 0.692367 0.456336 11.00000 0.04055 0.04356 =
0.05539 -0.01463 0.00403 0.00348
O3 4 0.498927 0.970393 0.405842 11.00000 0.04983 0.06027 =
0.02942 -0.00423 0.00001 0.01313
O4 4 0.565373 0.826872 0.374055 11.00000 0.06725 0.03505 =
0.04411 -0.00029 0.00640 0.00467
O5 4 0.579264 0.890078 0.507013 11.00000 0.05874 0.07909 =
0.04411 0.00733 -0.00137 0.03423
O6 4 0.592486 0.691183 0.518831 11.00000 0.07382 0.05687 =
0.05565 -0.00837 -0.01530 -0.00070
N1 3 0.562411 0.551777 0.400915 11.00000 0.04571 0.03303 =
0.04283 -0.00495 -0.00091 0.00135
N2 3 0.737895 0.391960 0.299270 11.00000 0.07706 0.12186 =
0.09148 -0.00854 0.03452 0.02648
C1 1 0.423681 0.759861 0.491314 11.00000 0.04263 0.03171 =
0.04104 0.00489 -0.00198 -0.00054
C2 1 0.359507 0.716791 0.503278 11.00000 0.03523 0.04672 =
0.05368 0.01179 -0.00248 0.00551
C3 1 0.321064 0.789050 0.538285 11.00000 0.05660 0.06848 =
0.09834 0.02341 0.02328 0.02130
AFIX 43
H3 2 0.334317 0.865329 0.552926 11.00000 -1.20000
AFIX 0
C4 1 0.261451 0.745446 0.551483 11.00000 0.05884 0.12866 =
0.14910 0.04834 0.03801 0.03870
AFIX 43
H4 2 0.235156 0.793231 0.574948 11.00000 -1.20000
AFIX 0
C5 1 0.242306 0.633730 0.529997 11.00000 0.03093 0.17143 =
0.14115 0.07539 -0.00801 -0.00678
AFIX 43
H5 2 0.202872 0.605732 0.538641 11.00000 -1.20000
AFIX 0
C6 1 0.279830 0.564080 0.496569 11.00000 0.06002 0.12120 =
0.11982 0.03672 -0.01947 -0.04973
AFIX 43
H6 2 0.266277 0.487461 0.482626 11.00000 -1.20000
AFIX 0
C7 1 0.338684 0.603850 0.482230 11.00000 0.06223 0.06815 =
0.07116 0.00862 -0.01020 -0.01800
AFIX 43
H7 2 0.364023 0.554534 0.458504 11.00000 -1.20000
AFIX 0
C8 1 0.535551 0.927684 0.368131 11.00000 0.04814 0.03424 =
0.03265 -0.00521 -0.00693 -0.00324
C9 1 0.544696 0.997993 0.310567 11.00000 0.05702 0.03700 =
0.03008 -0.00678 -0.00204 -0.00708
C10 1 0.598308 0.988274 0.278926 11.00000 0.06963 0.05852 =
0.04841 0.00057 0.01288 -0.00160
AFIX 43
H10 2 0.628947 0.934791 0.292255 11.00000 -1.20000
AFIX 0
C11 1 0.607468 1.058202 0.226600 11.00000 0.09661 0.08407 =
0.05458 0.00364 0.02113 -0.01227
AFIX 43
H11 2 0.644459 1.053333 0.205805 11.00000 -1.20000
AFIX 0
C12 1 0.560885 1.134567 0.206207 11.00000 0.12440 0.06721 =
0.03878 0.01025 -0.00060 -0.01605
AFIX 43
H12 2 0.566386 1.180406 0.171169 11.00000 -1.20000
AFIX 0
C13 1 0.506666 1.143216 0.237242 11.00000 0.09543 0.06272 =
0.04583 0.00630 -0.01864 -0.00424
AFIX 43
H13 2 0.475503 1.194578 0.223138 11.00000 -1.20000
AFIX 0
C14 1 0.498193 1.075588 0.289585 11.00000 0.06499 0.04910 =
0.04076 -0.00151 -0.00834 -0.00203
AFIX 43
H14 2 0.461464 1.081973 0.310726 11.00000 -1.20000
AFIX 0
C15 1 0.599742 0.800307 0.536510 11.00000 0.03334 0.06140 =
0.03949 -0.00374 0.00072 0.00588
C16 1 0.635782 0.824926 0.592462 11.00000 0.04212 0.05202 =
0.03844 0.00096 -0.00499 0.00515
C17 1 0.648452 0.944130 0.609977 11.00000 0.05911 0.05994 =
0.06734 -0.00476 -0.00791 0.00008
AFIX 43
H17 2 0.634492 1.010698 0.587129 11.00000 -1.20000
AFIX 0
C18 1 0.682290 0.965127 0.662093 11.00000 0.09660 0.09019 =
0.07900 -0.02493 -0.01837 -0.01902
AFIX 43
H18 2 0.691355 1.045837 0.673946 11.00000 -1.20000
AFIX 0
C19 1 0.702237 0.866884 0.695919 11.00000 0.08834 0.13965 =
0.06590 -0.01626 -0.03967 -0.00469
AFIX 43
H19 2 0.724984 0.881495 0.730619 11.00000 -1.20000
AFIX 0
C20 1 0.689172 0.747723 0.679378 11.00000 0.11718 0.11186 =
0.07598 0.00636 -0.04829 0.02602
AFIX 43
H20 2 0.702755 0.681416 0.702619 11.00000 -1.20000
AFIX 0
C21 1 0.655458 0.726979 0.627581 11.00000 0.08560 0.06741 =
0.06206 0.00258 -0.03050 0.00912
AFIX 43
H21 2 0.645938 0.646144 0.616284 11.00000 -1.20000
AFIX 0
C22 1 0.616023 0.532682 0.374196 11.00000 0.04717 0.04357 =
0.04642 -0.00543 -0.00388 -0.00281
AFIX 43
H22 2 0.644918 0.596242 0.374141 11.00000 -1.20000
AFIX 0
C23 1 0.630598 0.421321 0.346310 11.00000 0.05155 0.05057 =
0.04143 -0.00765 0.00676 0.01180
C24 1 0.587213 0.327660 0.346311 11.00000 0.07417 0.04104 =
0.06169 -0.01494 0.00067 0.00718
AFIX 43
H24 2 0.595577 0.252116 0.327818 11.00000 -1.20000
AFIX 0
C25 1 0.531643 0.347372 0.373909 11.00000 0.06181 0.03637 =
0.07380 -0.01291 0.00256 -0.00367
AFIX 43
H25 2 0.501787 0.285654 0.374214 11.00000 -1.20000
AFIX 0
C26 1 0.520842 0.460253 0.401176 11.00000 0.05022 0.04027 =
0.04904 0.00113 0.00551 0.00632
AFIX 43
H26 2 0.483434 0.473207 0.420380 11.00000 -1.20000
AFIX 0
C27 1 0.690452 0.405592 0.319744 11.00000 0.06805 0.07052 =
0.05373 -0.00582 0.01371 0.01772
HKLF 4
REM hacali15_a.res in Pbca
REM R1 = 0.0605 for 4090 Fo > 4sig(Fo) and 0.0836 for all 5205 data
REM 332 parameters refined using 0 restraints
END
WGHT 0.0000 23.0319
REM Highest difference peak 0.508, deepest hole -0.530, 1-sigma level 0.091
Q1 1 0.5418 0.2756 0.4403 11.00000 0.05 0.51
Q2 1 0.5881 1.0001 0.3824 11.00000 0.05 0.45
Q3 1 0.4975 0.4337 0.4999 11.00000 0.05 0.41
Q4 1 0.3734 0.7100 0.4385 11.00000 0.05 0.41
Q5 1 0.5433 0.7312 0.5527 11.00000 0.05 0.40
Q6 1 0.5868 0.9865 0.4986 11.00000 0.05 0.40
Q7 1 0.5487 0.8173 0.4380 11.00000 0.05 0.40
Q8 1 0.5881 0.9385 0.6308 11.00000 0.05 0.38
Q9 1 0.5529 0.9356 0.4101 11.00000 0.05 0.34
Q10 1 0.5981 0.3854 0.2381 11.00000 0.05 0.34
Q11 1 0.6131 0.6448 0.5482 11.00000 0.05 0.33
Q12 1 0.5709 0.9180 0.5472 11.00000 0.05 0.33
Q13 1 0.6032 0.8924 0.3757 11.00000 0.05 0.32
Q14 1 0.4585 0.6273 0.4403 11.00000 0.05 0.32
Q15 1 0.6500 0.6643 0.3859 11.00000 0.05 0.32
Q16 1 0.4075 0.9820 0.5518 11.00000 0.05 0.31
Q17 1 0.3522 0.7545 0.5285 11.00000 0.05 0.31
Q18 1 0.3524 0.9365 0.5483 11.00000 0.05 0.31
Q19 1 0.5784 0.4878 0.4596 11.00000 0.05 0.31
Q20 1 0.4998 0.5093 0.4563 11.00000 0.05 0.30
;
_cod_data_source_file nk2240sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P bca'
_cod_database_code 2311552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn Zn1 0.5000 1.0000 0.5000 0.0328(2) Uani d S 1 2
Zn Zn2 0.54302(3) 0.72121(5) 0.44260(3) 0.03771(19) Uani d . 1 1
O O1 0.4419(2) 0.8554(4) 0.51623(18) 0.0620(12) Uani d . 1 1
O O2 0.45578(16) 0.6924(3) 0.45634(16) 0.0465(9) Uani d . 1 1
O O3 0.49893(17) 0.9704(4) 0.40584(14) 0.0465(9) Uani d . 1 1
O O4 0.56537(18) 0.8269(3) 0.37406(16) 0.0488(9) Uani d . 1 1
O O5 0.57926(19) 0.8901(4) 0.50701(17) 0.0606(12) Uani d . 1 1
O O6 0.5925(2) 0.6912(4) 0.51883(19) 0.0621(11) Uani d . 1 1
N N1 0.5624(2) 0.5518(4) 0.40092(19) 0.0405(10) Uani d . 1 1
N N2 0.7379(3) 0.3920(7) 0.2993(3) 0.097(2) Uani d . 1 1
C C1 0.4237(2) 0.7599(5) 0.4913(2) 0.0385(11) Uani d . 1 1
C C2 0.3595(2) 0.7168(5) 0.5033(2) 0.0452(12) Uani d . 1 1
C C3 0.3211(3) 0.7890(7) 0.5383(3) 0.074(2) Uani d . 1 1
H H3 0.3343 0.8653 0.5529 0.089 Uiso calc R 1 1
C C4 0.2615(4) 0.7454(11) 0.5515(5) 0.112(4) Uani d . 1 1
H H4 0.2352 0.7932 0.5749 0.135 Uiso calc R 1 1
C C5 0.2423(4) 0.6337(12) 0.5300(5) 0.115(4) Uani d . 1 1
H H5 0.2029 0.6057 0.5386 0.137 Uiso calc R 1 1
C C6 0.2798(4) 0.5641(9) 0.4966(4) 0.100(3) Uani d . 1 1
H H6 0.2663 0.4875 0.4826 0.120 Uiso calc R 1 1
C C7 0.3387(3) 0.6039(7) 0.4822(3) 0.0672(18) Uani d . 1 1
H H7 0.3640 0.5545 0.4585 0.081 Uiso calc R 1 1
C C8 0.5356(2) 0.9277(5) 0.3681(2) 0.0383(11) Uani d . 1 1
C C9 0.5447(3) 0.9980(5) 0.3106(2) 0.0414(12) Uani d . 1 1
C C10 0.5983(3) 0.9883(6) 0.2789(3) 0.0588(16) Uani d . 1 1
H H10 0.6289 0.9348 0.2923 0.071 Uiso calc R 1 1
C C11 0.6075(4) 1.0582(7) 0.2266(3) 0.078(2) Uani d . 1 1
H H11 0.6445 1.0533 0.2058 0.094 Uiso calc R 1 1
C C12 0.5609(4) 1.1346(7) 0.2062(3) 0.077(2) Uani d . 1 1
H H12 0.5664 1.1804 0.1712 0.092 Uiso calc R 1 1
C C13 0.5067(4) 1.1432(6) 0.2372(3) 0.0680(19) Uani d . 1 1
H H13 0.4755 1.1946 0.2231 0.082 Uiso calc R 1 1
C C14 0.4982(3) 1.0756(5) 0.2896(2) 0.0516(14) Uani d . 1 1
H H14 0.4615 1.0820 0.3107 0.062 Uiso calc R 1 1
C C15 0.5997(2) 0.8003(6) 0.5365(2) 0.0447(13) Uani d . 1 1
C C16 0.6358(2) 0.8249(5) 0.5925(2) 0.0442(12) Uani d . 1 1
C C17 0.6485(3) 0.9441(6) 0.6100(3) 0.0621(16) Uani d . 1 1
H H17 0.6345 1.0107 0.5871 0.075 Uiso calc R 1 1
C C18 0.6823(4) 0.9651(8) 0.6621(4) 0.089(2) Uani d . 1 1
H H18 0.6914 1.0458 0.6739 0.106 Uiso calc R 1 1
C C19 0.7022(4) 0.8669(10) 0.6959(4) 0.098(3) Uani d . 1 1
H H19 0.7250 0.8815 0.7306 0.118 Uiso calc R 1 1
C C20 0.6892(4) 0.7477(10) 0.6794(4) 0.102(3) Uani d . 1 1
H H20 0.7028 0.6814 0.7026 0.122 Uiso calc R 1 1
C C21 0.6555(3) 0.7270(7) 0.6276(3) 0.0717(19) Uani d . 1 1
H H21 0.6459 0.6461 0.6163 0.086 Uiso calc R 1 1
C C22 0.6160(2) 0.5327(5) 0.3742(2) 0.0457(13) Uani d . 1 1
H H22 0.6449 0.5962 0.3741 0.055 Uiso calc R 1 1
C C23 0.6306(3) 0.4213(5) 0.3463(2) 0.0478(13) Uani d . 1 1
C C24 0.5872(3) 0.3277(6) 0.3463(3) 0.0590(16) Uani d . 1 1
H H24 0.5956 0.2521 0.3278 0.071 Uiso calc R 1 1
C C25 0.5316(3) 0.3474(5) 0.3739(3) 0.0573(16) Uani d . 1 1
H H25 0.5018 0.2857 0.3742 0.069 Uiso calc R 1 1
C C26 0.5208(3) 0.4603(5) 0.4012(2) 0.0465(13) Uani d . 1 1
H H26 0.4834 0.4732 0.4204 0.056 Uiso calc R 1 1
C C27 0.6905(3) 0.4056(7) 0.3197(3) 0.0641(17) Uani d . 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0425(4) 0.0234(4) 0.0325(4) 0.0037(3) -0.0005(3) -0.0020(3)
Zn2 0.0439(3) 0.0301(3) 0.0391(3) 0.0032(2) -0.0002(3) -0.0042(2)
O1 0.082(3) 0.044(2) 0.060(2) -0.025(2) 0.026(2) -0.0145(19)
O2 0.0406(19) 0.044(2) 0.055(2) 0.0035(16) 0.0040(17) -0.0146(17)
O3 0.050(2) 0.060(2) 0.0294(17) 0.0131(19) 0.0000(16) -0.0042(16)
O4 0.067(2) 0.035(2) 0.044(2) 0.0047(18) 0.0064(18) -0.0003(16)
O5 0.059(3) 0.079(3) 0.044(2) 0.034(2) -0.0014(19) 0.007(2)
O6 0.074(3) 0.057(3) 0.056(2) -0.001(2) -0.015(2) -0.008(2)
N1 0.046(2) 0.033(2) 0.043(2) 0.0014(19) -0.0009(19) -0.0049(18)
N2 0.077(4) 0.122(6) 0.091(5) 0.026(4) 0.035(4) -0.009(4)
C1 0.043(3) 0.032(3) 0.041(3) -0.001(2) -0.002(2) 0.005(2)
C2 0.035(3) 0.047(3) 0.054(3) 0.006(2) -0.002(2) 0.012(3)
C3 0.057(4) 0.068(5) 0.098(5) 0.021(3) 0.023(4) 0.023(4)
C4 0.059(5) 0.129(8) 0.149(9) 0.039(6) 0.038(6) 0.048(8)
C5 0.031(4) 0.171(11) 0.141(9) -0.007(5) -0.008(5) 0.075(9)
C6 0.060(5) 0.121(8) 0.120(7) -0.050(5) -0.019(5) 0.037(6)
C7 0.062(4) 0.068(4) 0.071(4) -0.018(3) -0.010(3) 0.009(4)
C8 0.048(3) 0.034(3) 0.033(2) -0.003(2) -0.007(2) -0.005(2)
C9 0.057(3) 0.037(3) 0.030(2) -0.007(3) -0.002(2) -0.007(2)
C10 0.070(4) 0.059(4) 0.048(3) -0.002(3) 0.013(3) 0.001(3)
C11 0.097(6) 0.084(5) 0.055(4) -0.012(5) 0.021(4) 0.004(4)
C12 0.124(7) 0.067(5) 0.039(3) -0.016(5) -0.001(4) 0.010(3)
C13 0.095(5) 0.063(4) 0.046(4) -0.004(4) -0.019(4) 0.006(3)
C14 0.065(4) 0.049(3) 0.041(3) -0.002(3) -0.008(3) -0.002(2)
C15 0.033(3) 0.061(4) 0.039(3) 0.006(2) 0.001(2) -0.004(3)
C16 0.042(3) 0.052(3) 0.038(3) 0.005(2) -0.005(2) 0.001(2)
C17 0.059(4) 0.060(4) 0.067(4) 0.000(3) -0.008(3) -0.005(3)
C18 0.097(6) 0.090(6) 0.079(5) -0.019(5) -0.018(5) -0.025(5)
C19 0.088(6) 0.140(9) 0.066(5) -0.005(6) -0.040(4) -0.016(5)
C20 0.117(7) 0.112(7) 0.076(5) 0.026(6) -0.048(5) 0.006(5)
C21 0.086(5) 0.067(4) 0.062(4) 0.009(4) -0.030(4) 0.003(3)
C22 0.047(3) 0.044(3) 0.046(3) -0.003(2) -0.004(2) -0.005(2)
C23 0.052(3) 0.051(3) 0.041(3) 0.012(3) 0.007(2) -0.008(2)
C24 0.074(4) 0.041(3) 0.062(4) 0.007(3) 0.001(3) -0.015(3)
C25 0.062(4) 0.036(3) 0.074(4) -0.004(3) 0.003(3) -0.013(3)
C26 0.050(3) 0.040(3) 0.049(3) 0.006(2) 0.006(2) 0.001(2)
C27 0.068(4) 0.071(4) 0.054(4) 0.018(3) 0.014(3) -0.006(3)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Zn1 O1 5_676 . 180.0000(10)
O1 Zn1 O5 5_676 . 86.25(19)
O1 Zn1 O5 . . 93.75(19)
O1 Zn1 O5 5_676 5_676 93.75(19)
O1 Zn1 O5 . 5_676 86.25(19)
O5 Zn1 O5 . 5_676 180.0000(10)
O1 Zn1 O3 5_676 . 86.97(16)
O1 Zn1 O3 . . 93.03(16)
O5 Zn1 O3 . . 89.85(14)
O5 Zn1 O3 5_676 . 90.15(14)
O1 Zn1 O3 5_676 5_676 93.03(16)
O1 Zn1 O3 . 5_676 86.97(16)
O5 Zn1 O3 . 5_676 90.15(14)
O5 Zn1 O3 5_676 5_676 89.85(14)
O3 Zn1 O3 . 5_676 180.0000(10)
O2 Zn2 O4 . . 117.11(16)
O2 Zn2 O6 . . 111.11(17)
O4 Zn2 O6 . . 127.42(18)
O2 Zn2 N1 . . 97.29(16)
O4 Zn2 N1 . . 96.46(16)
O6 Zn2 N1 . . 97.08(17)
O2 Zn2 O5 . . 109.96(14)
O4 Zn2 O5 . . 86.72(15)
O6 Zn2 O5 . . 57.31(15)
N1 Zn2 O5 . . 147.56(15)
O2 Zn2 C15 . . 113.20(16)
O4 Zn2 C15 . . 108.58(17)
O6 Zn2 C15 . . 28.58(17)
N1 Zn2 C15 . . 123.54(17)
O5 Zn2 C15 . . 28.74(15)
C1 O1 Zn1 . . 139.2(4)
C1 O2 Zn2 . . 122.6(3)
C8 O3 Zn1 . . 135.6(3)
C8 O4 Zn2 . . 116.7(3)
C15 O5 Zn1 . . 140.2(4)
C15 O5 Zn2 . . 81.2(3)
Zn1 O5 Zn2 . . 96.39(16)
C15 O6 Zn2 . . 100.3(4)
C22 N1 C26 . . 118.9(5)
C22 N1 Zn2 . . 120.8(4)
C26 N1 Zn2 . . 120.3(4)
O1 C1 O2 . . 125.0(5)
O1 C1 C2 . . 118.7(5)
O2 C1 C2 . . 116.3(5)
C7 C2 C3 . . 119.2(6)
C7 C2 C1 . . 121.3(5)
C3 C2 C1 . . 119.4(6)
C2 C3 C4 . . 119.1(8)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C5 C4 C3 . . 120.2(9)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
C6 C5 C4 . . 120.4(8)
C6 C5 H5 . . 119.8
C4 C5 H5 . . 119.8
C5 C6 C7 . . 121.3(9)
C5 C6 H6 . . 119.4
C7 C6 H6 . . 119.4
C2 C7 C6 . . 119.8(8)
C2 C7 H7 . . 120.1
C6 C7 H7 . . 120.1
O3 C8 O4 . . 124.9(5)
O3 C8 C9 . . 118.2(5)
O4 C8 C9 . . 116.9(5)
C10 C9 C14 . . 119.6(5)
C10 C9 C8 . . 120.9(5)
C14 C9 C8 . . 119.5(5)
C9 C10 C11 . . 120.5(7)
C9 C10 H10 . . 119.7
C11 C10 H10 . . 119.7
C12 C11 C10 . . 119.2(7)
C12 C11 H11 . . 120.4
C10 C11 H11 . . 120.4
C13 C12 C11 . . 120.5(6)
C13 C12 H12 . . 119.8
C11 C12 H12 . . 119.8
C12 C13 C14 . . 120.1(7)
C12 C13 H13 . . 119.9
C14 C13 H13 . . 119.9
C13 C14 C9 . . 120.0(6)
C13 C14 H14 . . 120.0
C9 C14 H14 . . 120.0
O6 C15 O5 . . 121.2(5)
O6 C15 C16 . . 119.7(5)
O5 C15 C16 . . 119.1(5)
O6 C15 Zn2 . . 51.1(3)
O5 C15 Zn2 . . 70.1(3)
C16 C15 Zn2 . . 170.7(4)
C17 C16 C21 . . 119.6(6)
C17 C16 C15 . . 120.6(5)
C21 C16 C15 . . 119.8(5)
C16 C17 C18 . . 119.7(7)
C16 C17 H17 . . 120.1
C18 C17 H17 . . 120.1
C19 C18 C17 . . 120.0(8)
C19 C18 H18 . . 120.0
C17 C18 H18 . . 120.0
C20 C19 C18 . . 120.9(7)
C20 C19 H19 . . 119.6
C18 C19 H19 . . 119.6
C19 C20 C21 . . 119.1(8)
C19 C20 H20 . . 120.4
C21 C20 H20 . . 120.4
C16 C21 C20 . . 120.8(7)
C16 C21 H21 . . 119.6
C20 C21 H21 . . 119.6
N1 C22 C23 . . 122.4(5)
N1 C22 H22 . . 118.8
C23 C22 H22 . . 118.8
C24 C23 C22 . . 118.4(5)
C24 C23 C27 . . 122.1(5)
C22 C23 C27 . . 119.5(6)
C25 C24 C23 . . 119.3(5)
C25 C24 H24 . . 120.4
C23 C24 H24 . . 120.4
C24 C25 C26 . . 118.9(6)
C24 C25 H25 . . 120.6
C26 C25 H25 . . 120.6
N1 C26 C25 . . 122.2(5)
N1 C26 H26 . . 118.9
C25 C26 H26 . . 118.9
N2 C27 C23 . . 179.1(8)
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
Zn1 O1 . 2.039(4) yes
Zn1 O1 5_676 2.039(4) ?
Zn1 O3 . 2.117(3) yes
Zn1 O3 5_676 2.117(3) ?
Zn1 O5 . 2.099(4) yes
Zn1 O5 5_676 2.099(4) ?
Zn2 O2 . 1.948(4) yes
Zn2 O4 . 1.963(4) yes
Zn2 O5 . 2.446(5) ?
Zn2 O6 . 2.034(4) yes
Zn2 N1 . 2.091(4) yes
Zn2 C15 . 2.571(5) ?
O1 C1 . 1.235(6) ?
O2 C1 . 1.274(6) ?
O3 C8 . 1.245(6) ?
O4 C8 . 1.272(6) ?
O5 C15 . 1.251(7) ?
O6 C15 . 1.250(7) ?
N1 C22 . 1.326(7) ?
N1 C26 . 1.339(7) ?
N2 C27 . 1.138(8) ?
C1 C2 . 1.496(7) ?
C2 C7 . 1.381(8) ?
C2 C3 . 1.383(8) ?
C3 C4 . 1.411(11) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.361(14) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.335(14) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.388(9) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.500(7) ?
C9 C10 . 1.367(8) ?
C9 C14 . 1.393(8) ?
C10 C11 . 1.400(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.382(10) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.370(10) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.385(8) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.494(7) ?
C16 C17 . 1.370(8) ?
C16 C21 . 1.381(8) ?
C17 C18 . 1.391(9) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.369(12) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.366(12) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.384(9) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.387(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.382(8) ?
C23 C27 . 1.441(8) ?
C24 C25 . 1.373(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.379(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C20 H20 N2 2_665 0.93 2.63 3.448(11) 147.3(6) yes
C24 H24 Cg 1_545 0.93 2.70 3.512(6) 146.67 yes
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_site_symmetry_1
_geom_torsion
O5 Zn1 O1 C1 . -70.0(6)
O5 Zn1 O1 C1 5_676 110.0(6)
O3 Zn1 O1 C1 . 20.0(6)
O3 Zn1 O1 C1 5_676 -160.0(6)
O4 Zn2 O2 C1 . -92.5(4)
O6 Zn2 O2 C1 . 65.8(4)
N1 Zn2 O2 C1 . 166.4(4)
O5 Zn2 O2 C1 . 4.2(4)
C15 Zn2 O2 C1 . 35.0(4)
O1 Zn1 O3 C8 5_676 73.7(5)
O1 Zn1 O3 C8 . -106.3(5)
O5 Zn1 O3 C8 . -12.5(5)
O5 Zn1 O3 C8 5_676 167.5(5)
O2 Zn2 O4 C8 . 46.3(4)
O6 Zn2 O4 C8 . -108.0(4)
N1 Zn2 O4 C8 . 147.9(4)
O5 Zn2 O4 C8 . -64.5(4)
C15 Zn2 O4 C8 . -83.4(4)
O1 Zn1 O5 C15 5_676 143.5(6)
O1 Zn1 O5 C15 . -36.5(6)
O3 Zn1 O5 C15 . -129.6(6)
O3 Zn1 O5 C15 5_676 50.4(6)
O1 Zn1 O5 Zn2 5_676 -132.68(16)
O1 Zn1 O5 Zn2 . 47.32(16)
O3 Zn1 O5 Zn2 . -45.71(15)
O3 Zn1 O5 Zn2 5_676 134.29(15)
O2 Zn2 O5 C15 . 102.1(3)
O4 Zn2 O5 C15 . -140.2(3)
O6 Zn2 O5 C15 . -0.8(3)
N1 Zn2 O5 C15 . -43.3(5)
O2 Zn2 O5 Zn1 . -37.85(19)
O4 Zn2 O5 Zn1 . 79.85(17)
O6 Zn2 O5 Zn1 . -140.7(2)
N1 Zn2 O5 Zn1 . 176.7(2)
C15 Zn2 O5 Zn1 . -139.9(4)
O2 Zn2 O6 C15 . -100.0(4)
O4 Zn2 O6 C15 . 55.6(4)
N1 Zn2 O6 C15 . 159.3(4)
O5 Zn2 O6 C15 . 0.8(3)
O2 Zn2 N1 C22 . 169.8(4)
O4 Zn2 N1 C22 . 51.3(4)
O6 Zn2 N1 C22 . -77.8(4)
O5 Zn2 N1 C22 . -42.7(5)
C15 Zn2 N1 C22 . -66.1(4)
O2 Zn2 N1 C26 . -10.7(4)
O4 Zn2 N1 C26 . -129.2(4)
O6 Zn2 N1 C26 . 101.8(4)
O5 Zn2 N1 C26 . 136.8(4)
C15 Zn2 N1 C26 . 113.5(4)
Zn1 O1 C1 O2 . 33.4(9)
Zn1 O1 C1 C2 . -147.8(5)
Zn2 O2 C1 O1 . 6.3(7)
Zn2 O2 C1 C2 . -172.5(3)
O1 C1 C2 C7 . -172.7(5)
O2 C1 C2 C7 . 6.2(7)
O1 C1 C2 C3 . 4.5(8)
O2 C1 C2 C3 . -176.6(5)
C7 C2 C3 C4 . -0.1(10)
C1 C2 C3 C4 . -177.4(6)
C2 C3 C4 C5 . 0.1(13)
C3 C4 C5 C6 . 0.4(15)
C4 C5 C6 C7 . -0.8(15)
C3 C2 C7 C6 . -0.3(10)
C1 C2 C7 C6 . 176.9(6)
C5 C6 C7 C2 . 0.7(12)
Zn1 O3 C8 O4 . 47.4(8)
Zn1 O3 C8 C9 . -133.9(4)
Zn2 O4 C8 O3 . 8.8(7)
Zn2 O4 C8 C9 . -169.9(3)
O3 C8 C9 C10 . 153.9(5)
O4 C8 C9 C10 . -27.4(7)
O3 C8 C9 C14 . -25.2(7)
O4 C8 C9 C14 . 153.6(5)
C14 C9 C10 C11 . 1.8(9)
C8 C9 C10 C11 . -177.3(6)
C9 C10 C11 C12 . -1.9(10)
C10 C11 C12 C13 . 0.9(11)
C11 C12 C13 C14 . 0.2(11)
C12 C13 C14 C9 . -0.4(9)
C10 C9 C14 C13 . -0.6(8)
C8 C9 C14 C13 . 178.5(5)
Zn2 O6 C15 O5 . -1.5(6)
Zn2 O6 C15 C16 . -178.8(4)
Zn1 O5 C15 O6 . 90.6(7)
Zn2 O5 C15 O6 . 1.2(5)
Zn1 O5 C15 C16 . -92.0(7)
Zn2 O5 C15 C16 . 178.6(5)
Zn1 O5 C15 Zn2 . 89.4(6)
O2 Zn2 C15 O6 . 91.9(4)
O4 Zn2 C15 O6 . -136.3(4)
N1 Zn2 C15 O6 . -24.9(4)
O5 Zn2 C15 O6 . -178.7(6)
O2 Zn2 C15 O5 . -89.5(3)
O4 Zn2 C15 O5 . 42.4(3)
O6 Zn2 C15 O5 . 178.7(6)
N1 Zn2 C15 O5 . 153.8(3)
O6 C15 C16 C17 . 174.7(6)
O5 C15 C16 C17 . -2.7(8)
O6 C15 C16 C21 . -6.6(8)
O5 C15 C16 C21 . 176.0(6)
C21 C16 C17 C18 . 1.6(10)
C15 C16 C17 C18 . -179.7(6)
C16 C17 C18 C19 . -0.6(12)
C17 C18 C19 C20 . -0.3(14)
C18 C19 C20 C21 . 0.2(15)
C17 C16 C21 C20 . -1.7(11)
C15 C16 C21 C20 . 179.6(7)
C19 C20 C21 C16 . 0.8(13)
C26 N1 C22 C23 . 0.2(8)
Zn2 N1 C22 C23 . 179.7(4)
N1 C22 C23 C24 . 0.4(9)
N1 C22 C23 C27 . -178.1(5)
C22 C23 C24 C25 . -0.3(9)
C27 C23 C24 C25 . 178.1(6)
C23 C24 C25 C26 . -0.3(10)
C22 N1 C26 C25 . -0.9(8)
Zn2 N1 C26 C25 . 179.6(4)
C24 C25 C26 N1 . 0.9(9)