#------------------------------------------------------------------------------
#$Date: 2019-12-25 22:27:08 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/14/2311448.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_2311448
loop_
_publ_author_name
'Okeke, Ugochukwu'
'Gultneh, Yilma'
'Butcher, Ray J.'
_publ_section_title
;
 (Aceto-nitrile-κN)aqua-[N,N'-bis-(pyridin-2-yl-methyl)ethane-1,2-di-amine-κ⁴N,N',N'',N''']zinc(II)
 perchlorate.
;
_journal_coeditor_code           IM2479
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1568
_journal_page_last               1571
_journal_paper_doi               10.1107/S2056989017013603
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Zn (C14 H18 N4) (C2 H3 N) (H2 O1)] (Cl O4)2'
_chemical_formula_moiety         'C16 H23 N5 O Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C16 H23 Cl2 N5 O9 Zn'
_chemical_formula_weight         565.66
_chemical_name_systematic
'(Acetonitrile-κN)aqua[N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine-κ⁴N,N',N'',N''']zinc(II) perchlorate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.9690(10)
_cell_angle_beta                 98.2410(10)
_cell_angle_gamma                109.6200(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2959(3)
_cell_length_b                   10.3169(4)
_cell_length_c                   27.7884(9)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.869
_cell_measurement_theta_min      3.239
_cell_volume                     2204.36(14)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker Quest CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37729
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         49.238
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.290
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         37729
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+1.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                31022
_reflns_number_total             37729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            im2479sup1.cif
_cod_data_source_block           I
_cod_database_code               2311448
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.367
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.83273(2) 0.76731(2) 0.37527(2) 0.01022(2) Uani d 1 . .
O O1W 0.61524(9) 0.81617(8) 0.34185(2) 0.01495(10) Uani d 1 . .
H H1W1 0.611(2) 0.8958(14) 0.3465(7) 0.021(4) Uiso d 1 . .
H H1W2 0.5198(19) 0.7649(16) 0.3439(7) 0.022(4) Uiso d 1 . .
N N1A 0.71985(8) 0.70563(8) 0.43995(2) 0.01171(9) Uani d 1 . .
N N2A 1.03060(9) 0.70258(8) 0.41604(3) 0.01261(10) Uani d 1 . .
H H2AB 1.0721 0.6483 0.3929 0.015 Uiso calc 1 . .
N N3A 0.99210(9) 0.97233(8) 0.41415(2) 0.01183(9) Uani d 1 . .
H H3AB 0.9157 1.0157 0.4283 0.014 Uiso calc 1 . .
N N4A 0.99441(9) 0.85294(8) 0.32333(2) 0.01277(10) Uani d 1 . .
N N5A 0.71429(11) 0.57128(9) 0.33332(3) 0.01715(12) Uani d 1 . .
C C1A 0.58572(10) 0.73342(10) 0.45424(3) 0.01395(12) Uani d 1 . .
H H1AA 0.5210 0.7731 0.4325 0.017 Uiso calc 1 . .
C C2A 0.53812(11) 0.70639(10) 0.49963(3) 0.01520(13) Uani d 1 . .
H H2AA 0.4410 0.7253 0.5084 0.018 Uiso calc 1 . .
C C3A 0.63487(11) 0.65113(10) 0.53211(3) 0.01514(13) Uani d 1 . .
H H3AA 0.6058 0.6325 0.5635 0.018 Uiso calc 1 . .
C C4A 0.77454(11) 0.62379(10) 0.51771(3) 0.01419(12) Uani d 1 . .
H H4AA 0.8440 0.5874 0.5393 0.017 Uiso calc 1 . .
C C5A 0.81176(10) 0.65040(9) 0.47104(3) 0.01169(10) Uani d 1 . .
C C6A 0.95559(11) 0.61389(10) 0.45279(3) 0.01427(12) Uani d 1 . .
H H6AA 1.0483 0.6229 0.4808 0.017 Uiso calc 1 . .
H H6AB 0.9094 0.5161 0.4383 0.017 Uiso calc 1 . .
C C7A 1.17523(10) 0.83110(10) 0.43644(3) 0.01500(12) Uani d 1 . .
H H7AA 1.2467 0.8654 0.4110 0.018 Uiso calc 1 . .
H H7AB 1.2500 0.8113 0.4640 0.018 Uiso calc 1 . .
C C8A 1.10825(11) 0.94212(10) 0.45419(3) 0.01437(12) Uani d 1 . .
H H8AA 1.0441 0.9106 0.4813 0.017 Uiso calc 1 . .
H H8AB 1.2077 1.0277 0.4669 0.017 Uiso calc 1 . .
C C9A 1.08674(12) 1.06278(9) 0.38040(3) 0.01483(12) Uani d 1 . .
H H9AA 1.2040 1.1197 0.3980 0.018 Uiso calc 1 . .
H H9AB 1.0248 1.1264 0.3701 0.018 Uiso calc 1 . .
C C10A 1.10454(10) 0.98339(9) 0.33561(3) 0.01292(11) Uani d 1 . .
C C11A 1.22877(12) 1.04752(11) 0.30741(3) 0.01845(15) Uani d 1 . .
H H11A 1.3072 1.1392 0.3173 0.022 Uiso calc 1 . .
C C12A 1.23620(13) 0.97543(13) 0.26464(4) 0.02126(17) Uani d 1 . .
H H12A 1.3189 1.0175 0.2446 0.026 Uiso calc 1 . .
C C13A 1.12063(13) 0.84058(12) 0.25154(3) 0.01897(15) Uani d 1 . .
H H13A 1.1220 0.7894 0.2223 0.023 Uiso calc 1 . .
C C14A 1.00344(12) 0.78261(10) 0.28217(3) 0.01595(13) Uani d 1 . .
H H14A 0.9266 0.6897 0.2738 0.019 Uiso calc 1 . .
C C15A 0.66602(11) 0.46620(9) 0.31015(3) 0.01465(12) Uani d 1 . .
C C16A 0.60567(15) 0.33475(10) 0.27988(3) 0.01905(15) Uani d 1 . .
H H16A 0.4855 0.3148 0.2638 0.029 Uiso calc 1 . .
H H16B 0.6110 0.2612 0.3003 0.029 Uiso calc 1 . .
H H16C 0.6797 0.3394 0.2551 0.029 Uiso calc 1 . .
Zn Zn2 0.17061(2) 0.21312(2) 0.12948(2) 0.01100(2) Uani d 1 . .
O O2W 0.38318(9) 0.15838(8) 0.16247(2) 0.01486(10) Uani d 1 . .
H H2W1 0.479(2) 0.2123(17) 0.1601(7) 0.030(5) Uiso d 1 . .
H H2W2 0.386(2) 0.0810(14) 0.1559(6) 0.019(4) Uiso d 1 . .
N N1B 0.28232(9) 0.27927(8) 0.06607(2) 0.01196(10) Uani d 1 . .
N N2B -0.02412(9) 0.28556(9) 0.09126(3) 0.01434(11) Uani d 1 . .
H H2BB -0.0633 0.3385 0.1155 0.017 Uiso calc 1 . .
N N3B 0.00700(9) 0.01205(8) 0.08839(3) 0.01278(10) Uani d 1 . .
H H3BB 0.0815 -0.0307 0.0730 0.015 Uiso calc 1 . .
N N4B 0.00625(9) 0.12413(8) 0.18045(3) 0.01389(11) Uani d 1 . .
N N5B 0.29347(11) 0.40678(9) 0.17350(3) 0.01795(13) Uani d 1 . .
C C1B 0.41515(10) 0.25042(10) 0.05142(3) 0.01366(12) Uani d 1 . .
H H1BA 0.4762 0.2062 0.0724 0.016 Uiso calc 1 . .
C C2B 0.46654(11) 0.28262(10) 0.00690(3) 0.01498(13) Uani d 1 . .
H H2BA 0.5621 0.2622 -0.0023 0.018 Uiso calc 1 . .
C C3B 0.37530(12) 0.34545(10) -0.02411(3) 0.01559(13) Uani d 1 . .
H H3BA 0.4072 0.3682 -0.0549 0.019 Uiso calc 1 . .
C C4B 0.23719(12) 0.37432(10) -0.00934(3) 0.01569(13) Uani d 1 . .
H H4BA 0.1719 0.4159 -0.0301 0.019 Uiso calc 1 . .
C C5B 0.19527(10) 0.34154(9) 0.03642(3) 0.01292(11) Uani d 1 . .
C C6B 0.05258(12) 0.37796(10) 0.05555(4) 0.01661(13) Uani d 1 . .
H H6BA 0.1004 0.4746 0.0712 0.020 Uiso calc 1 . .
H H6BB -0.0396 0.3723 0.0278 0.020 Uiso calc 1 . .
C C7B -0.17097(11) 0.15995(11) 0.06975(4) 0.01697(14) Uani d 1 . .
H H7BA -0.2450 0.1837 0.0430 0.020 Uiso calc 1 . .
H H7BB -0.2424 0.1238 0.0950 0.020 Uiso calc 1 . .
C C8B -0.10838(11) 0.04847(10) 0.04981(3) 0.01612(13) Uani d 1 . .
H H8BA -0.2099 -0.0352 0.0365 0.019 Uiso calc 1 . .
H H8BB -0.0448 0.0819 0.0228 0.019 Uiso calc 1 . .
C C9B -0.08761(12) -0.08171(10) 0.12122(3) 0.01626(13) Uani d 1 . .
H H9BA -0.0259 -0.1461 0.1306 0.020 Uiso calc 1 . .
H H9BB -0.2050 -0.1375 0.1034 0.020 Uiso calc 1 . .
C C10B -0.10482(11) -0.00548(10) 0.16698(3) 0.01407(12) Uani d 1 . .
C C11B -0.23001(13) -0.07162(12) 0.19458(4) 0.02008(16) Uani d 1 . .
H H11B -0.3085 -0.1630 0.1841 0.024 Uiso calc 1 . .
C C12B -0.23822(14) -0.00165(13) 0.23783(4) 0.02261(18) Uani d 1 . .
H H12B -0.3215 -0.0450 0.2575 0.027 Uiso calc 1 . .
C C13B -0.12295(13) 0.13227(12) 0.25180(3) 0.01974(16) Uani d 1 . .
H H13B -0.1257 0.1821 0.2812 0.024 Uiso calc 1 . .
C C14B -0.00359(12) 0.19202(11) 0.22199(3) 0.01707(14) Uani d 1 . .
H H14B 0.0741 0.2843 0.2312 0.020 Uiso calc 1 . .
C C15B 0.34115(11) 0.51392(10) 0.19532(3) 0.01525(12) Uani d 1 . .
C C16B 0.39955(14) 0.64762(10) 0.22374(4) 0.01918(15) Uani d 1 . .
H H16D 0.3243 0.6457 0.2480 0.029 Uiso calc 1 . .
H H16E 0.3947 0.7185 0.2020 0.029 Uiso calc 1 . .
H H16F 0.5193 0.6693 0.2404 0.029 Uiso calc 1 . .
Cl Cl1 0.33629(2) -0.17248(2) 0.09748(2) 0.01340(3) Uani d 1 . .
O O11 0.30474(11) -0.12439(8) 0.14429(3) 0.01993(13) Uani d 1 . .
O O12 0.37512(14) -0.29685(10) 0.10216(4) 0.02729(17) Uani d 1 . .
O O13 0.47992(13) -0.06661(11) 0.08384(4) 0.0317(2) Uani d 1 . .
O O14 0.18341(12) -0.19854(12) 0.06120(3) 0.0314(2) Uani d 1 . .
Cl Cl2 0.66222(2) 1.15399(2) 0.40344(2) 0.01185(3) Uani d 1 . .
O O21 0.62121(14) 1.27698(10) 0.39746(3) 0.02598(17) Uani d 1 . .
O O22 0.68767(11) 1.10012(8) 0.35669(2) 0.01847(12) Uani d 1 . .
O O23 0.81983(11) 1.18512(11) 0.43829(3) 0.02691(17) Uani d 1 . .
O O24 0.52286(13) 1.05033(11) 0.42000(4) 0.0321(2) Uani d 1 . .
Cl Cl3 0.21799(3) 0.50962(2) -0.16092(2) 0.01582(3) Uani d 1 . .
O O31 0.27818(11) 0.65914(9) -0.16224(4) 0.02509(16) Uani d 1 . .
O O32 0.26294(13) 0.44580(11) -0.20132(4) 0.0314(2) Uani d 1 . .
O O33 0.03501(14) 0.46092(13) -0.16261(6) 0.0477(3) Uani d 1 . .
O O34 0.3044(2) 0.48292(17) -0.11636(4) 0.0603(4) Uani d 1 . .
Cl Cl4 1.18034(5) 0.48638(4) 0.33410(2) 0.01448(5) Uani d 0.9090(15) A 1
O O41 1.28183(13) 0.63107(11) 0.35110(4) 0.0286(2) Uani d 0.9090(15) A 1
O O42 1.06676(17) 0.43235(13) 0.36849(4) 0.0339(3) Uani d 0.9090(15) A 1
O O43 1.07584(18) 0.47935(13) 0.28758(4) 0.0358(3) Uani d 0.9090(15) A 1
O O44 1.29117(16) 0.40816(15) 0.32951(7) 0.0499(4) Uani d 0.9090(15) A 1
Cl Cl4A 1.2271(6) 0.4988(5) 0.33959(14) 0.0173(6) Uani d 0.0910(15) A 2
O O41A 1.3201(11) 0.4703(10) 0.3811(3) 0.0286(2) Uani d 0.0910(15) A 2
O O42A 1.0388(13) 0.4473(12) 0.3392(4) 0.0339(3) Uani d 0.0910(15) A 2
O O43A 1.280(2) 0.6441(11) 0.3365(4) 0.0358(3) Uani d 0.0910(15) A 2
O O44A 1.2617(16) 0.4390(15) 0.2955(5) 0.0499(4) Uani d 0.0910(15) A 2
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
N5A Zn1 O1W 86.48(3) y
N5A Zn1 N4A 93.75(3) y
O1W Zn1 N4A 95.55(3) y
N5A Zn1 N2A 92.19(3) y
O1W Zn1 N2A 172.06(3) y
N4A Zn1 N2A 92.34(3) y
N5A Zn1 N1A 96.07(3) y
O1W Zn1 N1A 93.28(3) y
N4A Zn1 N1A 167.17(3) y
N2A Zn1 N1A 79.06(3) y
N5A Zn1 N3A 171.11(3) y
O1W Zn1 N3A 99.00(3) y
N4A Zn1 N3A 78.83(3) y
N2A Zn1 N3A 83.32(3) y
N1A Zn1 N3A 90.62(3) y
Zn1 O1W H1W1 121.3(12) ?
Zn1 O1W H1W2 118.1(13) ?
H1W1 O1W H1W2 104.6(15) ?
C5A N1A C1A 118.48(7) ?
C5A N1A Zn1 113.99(5) ?
C1A N1A Zn1 126.90(6) ?
C6A N2A C7A 114.60(7) ?
C6A N2A Zn1 109.42(5) ?
C7A N2A Zn1 105.92(5) ?
C6A N2A H2AB 108.9 ?
C7A N2A H2AB 108.9 ?
Zn1 N2A H2AB 108.9 ?
C9A N3A C8A 113.24(7) ?
C9A N3A Zn1 110.38(5) ?
C8A N3A Zn1 104.29(5) ?
C9A N3A H3AB 109.6 ?
C8A N3A H3AB 109.6 ?
Zn1 N3A H3AB 109.6 ?
C10A N4A C14A 118.80(7) ?
C10A N4A Zn1 115.96(5) ?
C14A N4A Zn1 124.98(6) ?
C15A N5A Zn1 173.47(8) ?
N1A C1A C2A 122.56(8) ?
N1A C1A H1AA 118.7 ?
C2A C1A H1AA 118.7 ?
C1A C2A C3A 118.96(8) ?
C1A C2A H2AA 120.5 ?
C3A C2A H2AA 120.5 ?
C4A C3A C2A 118.64(7) ?
C4A C3A H3AA 120.7 ?
C2A C3A H3AA 120.7 ?
C3A C4A C5A 119.11(8) ?
C3A C4A H4AA 120.4 ?
C5A C4A H4AA 120.4 ?
N1A C5A C4A 122.22(7) ?
N1A C5A C6A 116.98(7) ?
C4A C5A C6A 120.78(7) ?
N2A C6A C5A 112.56(7) ?
N2A C6A H6AA 109.1 ?
C5A C6A H6AA 109.1 ?
N2A C6A H6AB 109.1 ?
C5A C6A H6AB 109.1 ?
H6AA C6A H6AB 107.8 ?
N2A C7A C8A 111.17(7) ?
N2A C7A H7AA 109.4 ?
C8A C7A H7AA 109.4 ?
N2A C7A H7AB 109.4 ?
C8A C7A H7AB 109.4 ?
H7AA C7A H7AB 108.0 ?
N3A C8A C7A 111.08(7) ?
N3A C8A H8AA 109.4 ?
C7A C8A H8AA 109.4 ?
N3A C8A H8AB 109.4 ?
C7A C8A H8AB 109.4 ?
H8AA C8A H8AB 108.0 ?
N3A C9A C10A 113.01(7) ?
N3A C9A H9AA 109.0 ?
C10A C9A H9AA 109.0 ?
N3A C9A H9AB 109.0 ?
C10A C9A H9AB 109.0 ?
H9AA C9A H9AB 107.8 ?
N4A C10A C11A 122.03(8) ?
N4A C10A C9A 118.05(7) ?
C11A C10A C9A 119.89(8) ?
C12A C11A C10A 119.04(9) ?
C12A C11A H11A 120.5 ?
C10A C11A H11A 120.5 ?
C11A C12A C13A 119.00(8) ?
C11A C12A H12A 120.5 ?
C13A C12A H12A 120.5 ?
C14A C13A C12A 118.56(8) ?
C14A C13A H13A 120.7 ?
C12A C13A H13A 120.7 ?
N4A C14A C13A 122.55(9) ?
N4A C14A H14A 118.7 ?
C13A C14A H14A 118.7 ?
N5A C15A C16A 178.76(10) ?
C15A C16A H16A 109.5 ?
C15A C16A H16B 109.5 ?
H16A C16A H16B 109.5 ?
C15A C16A H16C 109.5 ?
H16A C16A H16C 109.5 ?
H16B C16A H16C 109.5 ?
O2W Zn2 N5B 86.23(3) y
O2W Zn2 N4B 95.01(3) y
N5B Zn2 N4B 94.02(3) y
O2W Zn2 N1B 94.46(3) y
N5B Zn2 N1B 95.88(3) y
N4B Zn2 N1B 166.72(3) y
O2W Zn2 N2B 173.16(3) y
N5B Zn2 N2B 91.53(3) y
N4B Zn2 N2B 91.59(3) y
N1B Zn2 N2B 79.32(3) y
O2W Zn2 N3B 99.39(3) y
N5B Zn2 N3B 171.13(3) y
N4B Zn2 N3B 78.74(3) y
N1B Zn2 N3B 90.55(3) y
N2B Zn2 N3B 83.64(3) y
Zn2 O2W H2W1 115.0(14) ?
Zn2 O2W H2W2 120.0(12) ?
H2W1 O2W H2W2 106.0(16) ?
C1B N1B C5B 118.86(7) ?
C1B N1B Zn2 126.05(6) ?
C5B N1B Zn2 114.63(5) ?
C6B N2B C7B 114.68(7) ?
C6B N2B Zn2 109.28(5) ?
C7B N2B Zn2 105.72(6) ?
C6B N2B H2BB 109.0 ?
C7B N2B H2BB 109.0 ?
Zn2 N2B H2BB 109.0 ?
C9B N3B C8B 113.46(7) ?
C9B N3B Zn2 110.38(5) ?
C8B N3B Zn2 103.99(6) ?
C9B N3B H3BB 109.6 ?
C8B N3B H3BB 109.6 ?
Zn2 N3B H3BB 109.6 ?
C10B N4B C14B 118.88(7) ?
C10B N4B Zn2 115.92(5) ?
C14B N4B Zn2 124.92(6) ?
C15B N5B Zn2 171.64(8) ?
N1B C1B C2B 122.58(8) ?
N1B C1B H1BA 118.7 ?
C2B C1B H1BA 118.7 ?
C1B C2B C3B 118.67(8) ?
C1B C2B H2BA 120.7 ?
C3B C2B H2BA 120.7 ?
C4B C3B C2B 118.97(8) ?
C4B C3B H3BA 120.5 ?
C2B C3B H3BA 120.5 ?
C3B C4B C5B 119.14(8) ?
C3B C4B H4BA 120.4 ?
C5B C4B H4BA 120.4 ?
N1B C5B C4B 121.76(8) ?
N1B C5B C6B 116.85(7) ?
C4B C5B C6B 121.37(8) ?
N2B C6B C5B 112.39(7) ?
N2B C6B H6BA 109.1 ?
C5B C6B H6BA 109.1 ?
N2B C6B H6BB 109.1 ?
C5B C6B H6BB 109.1 ?
H6BA C6B H6BB 107.9 ?
N2B C7B C8B 111.43(7) ?
N2B C7B H7BA 109.3 ?
C8B C7B H7BA 109.3 ?
N2B C7B H7BB 109.3 ?
C8B C7B H7BB 109.3 ?
H7BA C7B H7BB 108.0 ?
N3B C8B C7B 111.31(7) ?
N3B C8B H8BA 109.4 ?
C7B C8B H8BA 109.4 ?
N3B C8B H8BB 109.4 ?
C7B C8B H8BB 109.4 ?
H8BA C8B H8BB 108.0 ?
N3B C9B C10B 112.76(7) ?
N3B C9B H9BA 109.0 ?
C10B C9B H9BA 109.0 ?
N3B C9B H9BB 109.0 ?
C10B C9B H9BB 109.0 ?
H9BA C9B H9BB 107.8 ?
N4B C10B C11B 122.01(8) ?
N4B C10B C9B 118.08(7) ?
C11B C10B C9B 119.88(9) ?
C12B C11B C10B 118.89(10) ?
C12B C11B H11B 120.6 ?
C10B C11B H11B 120.6 ?
C13B C12B C11B 119.03(8) ?
C13B C12B H12B 120.5 ?
C11B C12B H12B 120.5 ?
C12B C13B C14B 118.73(9) ?
C12B C13B H13B 120.6 ?
C14B C13B H13B 120.6 ?
N4B C14B C13B 122.44(9) ?
N4B C14B H14B 118.8 ?
C13B C14B H14B 118.8 ?
N5B C15B C16B 178.72(10) ?
C15B C16B H16D 109.5 ?
C15B C16B H16E 109.5 ?
H16D C16B H16E 109.5 ?
C15B C16B H16F 109.5 ?
H16D C16B H16F 109.5 ?
H16E C16B H16F 109.5 ?
O12 Cl1 O13 110.20(6) ?
O12 Cl1 O14 110.05(6) ?
O13 Cl1 O14 109.68(7) ?
O12 Cl1 O11 109.31(5) ?
O13 Cl1 O11 108.58(6) ?
O14 Cl1 O11 108.98(5) ?
O21 Cl2 O24 110.32(7) ?
O21 Cl2 O23 109.89(6) ?
O24 Cl2 O23 109.62(7) ?
O21 Cl2 O22 109.38(5) ?
O24 Cl2 O22 108.82(6) ?
O23 Cl2 O22 108.78(5) ?
O33 Cl3 O34 110.84(10) ?
O33 Cl3 O32 110.98(7) ?
O34 Cl3 O32 109.27(9) ?
O33 Cl3 O31 108.63(7) ?
O34 Cl3 O31 107.40(8) ?
O32 Cl3 O31 109.64(6) ?
O44 Cl4 O43 109.61(9) ?
O44 Cl4 O42 110.78(10) ?
O43 Cl4 O42 108.45(8) ?
O44 Cl4 O41 110.85(8) ?
O43 Cl4 O41 108.89(8) ?
O42 Cl4 O41 108.19(7) ?
O41A Cl4A O43A 110.6(7) ?
O41A Cl4A O44A 110.7(7) ?
O43A Cl4A O44A 106.2(8) ?
O41A Cl4A O42A 112.6(6) ?
O43A Cl4A O42A 107.6(8) ?
O44A Cl4A O42A 108.9(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N5A 2.1231(8) y
Zn1 O1W 2.1333(7) y
Zn1 N4A 2.1341(7) y
Zn1 N2A 2.1692(7) y
Zn1 N1A 2.1707(7) y
Zn1 N3A 2.2056(7) y
O1W H1W1 0.839(13) ?
O1W H1W2 0.803(13) ?
N1A C5A 1.3441(11) ?
N1A C1A 1.3443(10) ?
N2A C6A 1.4711(11) ?
N2A C7A 1.4757(12) ?
N2A H2AB 1.0000 ?
N3A C9A 1.4754(11) ?
N3A C8A 1.4811(11) ?
N3A H3AB 1.0000 ?
N4A C10A 1.3415(11) ?
N4A C14A 1.3476(11) ?
N5A C15A 1.1457(12) ?
C1A C2A 1.3892(11) ?
C1A H1AA 0.9500 ?
C2A C3A 1.3917(14) ?
C2A H2AA 0.9500 ?
C3A C4A 1.3867(13) ?
C3A H3AA 0.9500 ?
C4A C5A 1.3954(11) ?
C4A H4AA 0.9500 ?
C5A C6A 1.5094(11) ?
C6A H6AA 0.9900 ?
C6A H6AB 0.9900 ?
C7A C8A 1.5204(13) ?
C7A H7AA 0.9900 ?
C7A H7AB 0.9900 ?
C8A H8AA 0.9900 ?
C8A H8AB 0.9900 ?
C9A C10A 1.5067(12) ?
C9A H9AA 0.9900 ?
C9A H9AB 0.9900 ?
C10A C11A 1.3933(12) ?
C11A C12A 1.3891(14) ?
C11A H11A 0.9500 ?
C12A C13A 1.3925(16) ?
C12A H12A 0.9500 ?
C13A C14A 1.3880(12) ?
C13A H13A 0.9500 ?
C14A H14A 0.9500 ?
C15A C16A 1.4499(13) ?
C16A H16A 0.9800 ?
C16A H16B 0.9800 ?
C16A H16C 0.9800 ?
Zn2 O2W 2.1279(7) y
Zn2 N5B 2.1328(8) y
Zn2 N4B 2.1345(7) y
Zn2 N1B 2.1440(7) y
Zn2 N2B 2.1674(8) y
Zn2 N3B 2.2066(7) y
O2W H2W1 0.818(13) ?
O2W H2W2 0.817(13) ?
N1B C1B 1.3436(11) ?
N1B C5B 1.3451(11) ?
N2B C6B 1.4730(12) ?
N2B C7B 1.4737(12) ?
N2B H2BB 1.0000 ?
N3B C9B 1.4734(11) ?
N3B C8B 1.4818(12) ?
N3B H3BB 1.0000 ?
N4B C10B 1.3413(12) ?
N4B C14B 1.3458(11) ?
N5B C15B 1.1464(12) ?
C1B C2B 1.3861(11) ?
C1B H1BA 0.9500 ?
C2B C3B 1.3915(13) ?
C2B H2BA 0.9500 ?
C3B C4B 1.3861(13) ?
C3B H3BA 0.9500 ?
C4B C5B 1.3945(12) ?
C4B H4BA 0.9500 ?
C5B C6B 1.5111(12) ?
C6B H6BA 0.9900 ?
C6B H6BB 0.9900 ?
C7B C8B 1.5222(14) ?
C7B H7BA 0.9900 ?
C7B H7BB 0.9900 ?
C8B H8BA 0.9900 ?
C8B H8BB 0.9900 ?
C9B C10B 1.5099(12) ?
C9B H9BA 0.9900 ?
C9B H9BB 0.9900 ?
C10B C11B 1.3925(12) ?
C11B C12B 1.3917(15) ?
C11B H11B 0.9500 ?
C12B C13B 1.3873(17) ?
C12B H12B 0.9500 ?
C13B C14B 1.3874(13) ?
C13B H13B 0.9500 ?
C14B H14B 0.9500 ?
C15B C16B 1.4456(13) ?
C16B H16D 0.9800 ?
C16B H16E 0.9800 ?
C16B H16F 0.9800 ?
Cl1 O12 1.4317(9) ?
Cl1 O13 1.4334(9) ?
Cl1 O14 1.4399(9) ?
Cl1 O11 1.4577(7) ?
Cl2 O21 1.4313(9) ?
Cl2 O24 1.4371(9) ?
Cl2 O23 1.4399(8) ?
Cl2 O22 1.4574(7) ?
Cl3 O33 1.4227(10) ?
Cl3 O34 1.4272(11) ?
Cl3 O32 1.4289(9) ?
Cl3 O31 1.4575(9) ?
Cl4 O44 1.4263(12) ?
Cl4 O43 1.4334(11) ?
Cl4 O42 1.4396(10) ?
Cl4 O41 1.4592(11) ?
Cl4A O41A 1.394(10) ?
Cl4A O43A 1.425(11) ?
Cl4A O44A 1.451(11) ?
Cl4A O42A 1.470(10) ?
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
O1W H1W2 O41 1_455 0.803(13) 2.039(13) 2.8410(12) 177.7(19)
O1W H1W2 O43A 1_455 0.803(13) 1.94(2) 2.730(15) 169.8(19)
N2A H2AB O41 . 1.00 2.28 3.1809(12) 150.0
N2A H2AB O42 . 1.00 2.28 3.1468(15) 144.4
N2A H2AB O42A . 1.00 2.40 3.328(12) 153.3
N2A H2AB O43A . 1.00 2.50 3.396(15) 149.0
N3A H3AB O23 . 1.00 2.17 3.0889(12) 151.9
C4A H4AA O42 2_766 0.95 2.60 3.4025(15) 142.3
C7A H7AA O24 1_655 0.99 2.41 3.1218(12) 128.4
C14A H14A O32 2_665 0.95 2.41 3.1645(13) 136.2
C16A H16B O22 1_545 0.98 2.51 3.4788(13) 168.7
O2W H2W1 O31 2_665 0.818(13) 1.995(14) 2.8091(11) 174(2)
O2W H2W2 O11 . 0.817(13) 1.990(13) 2.7690(11) 159.4(16)
N2B H2BB O31 2_565 1.00 2.36 3.2467(12) 147.6
N2B H2BB O33 2_565 1.00 2.32 3.2331(15) 152.1
N3B H3BB O14 . 1.00 2.20 3.1169(13) 152.4
C7B H7BB O13 1_455 0.99 2.44 3.1430(12) 127.6
C14B H14B O43 1_455 0.95 2.48 3.2138(15) 134.1
C14B H14B O44A 1_455 0.95 2.32 3.149(13) 144.9
C16B H16D O43A 1_455 0.98 2.54 3.419(13) 149.5
C16B H16E O11 1_565 0.98 2.55 3.5083(14) 166.4
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
C5A N1A C1A C2A -0.45(13)
Zn1 N1A C1A C2A -170.73(7)
N1A C1A C2A C3A 1.40(14)
C1A C2A C3A C4A -0.62(14)
C2A C3A C4A C5A -0.99(13)
C1A N1A C5A C4A -1.28(13)
Zn1 N1A C5A C4A 170.23(7)
C1A N1A C5A C6A 176.98(8)
Zn1 N1A C5A C6A -11.51(10)
C3A C4A C5A N1A 2.01(13)
C3A C4A C5A C6A -176.18(8)
C7A N2A C6A C5A 88.34(9)
Zn1 N2A C6A C5A -30.44(8)
N1A C5A C6A N2A 28.85(11)
C4A C5A C6A N2A -152.86(8)
C6A N2A C7A C8A -81.07(9)
Zn1 N2A C7A C8A 39.66(8)
C9A N3A C8A C7A -78.77(9)
Zn1 N3A C8A C7A 41.26(7)
N2A C7A C8A N3A -57.67(9)
C8A N3A C9A C10A 95.69(9)
Zn1 N3A C9A C10A -20.81(9)
C14A N4A C10A C11A -0.70(13)
Zn1 N4A C10A C11A 173.79(7)
C14A N4A C10A C9A 177.04(8)
Zn1 N4A C10A C9A -8.47(10)
N3A C9A C10A N4A 20.16(11)
N3A C9A C10A C11A -162.05(8)
N4A C10A C11A C12A 1.57(15)
C9A C10A C11A C12A -176.13(9)
C10A C11A C12A C13A -0.78(16)
C11A C12A C13A C14A -0.78(16)
C10A N4A C14A C13A -0.98(14)
Zn1 N4A C14A C13A -174.93(7)
C12A C13A C14A N4A 1.72(15)
C5B N1B C1B C2B 0.17(13)
Zn2 N1B C1B C2B 171.97(7)
N1B C1B C2B C3B -0.97(14)
C1B C2B C3B C4B 0.37(14)
C2B C3B C4B C5B 0.95(14)
C1B N1B C5B C4B 1.23(13)
Zn2 N1B C5B C4B -171.48(7)
C1B N1B C5B C6B -177.17(8)
Zn2 N1B C5B C6B 10.12(10)
C3B C4B C5B N1B -1.80(14)
C3B C4B C5B C6B 176.53(9)
C7B N2B C6B C5B -88.80(9)
Zn2 N2B C6B C5B 29.66(9)
N1B C5B C6B N2B -27.36(11)
C4B C5B C6B N2B 154.22(8)
C6B N2B C7B C8B 80.96(10)
Zn2 N2B C7B C8B -39.49(8)
C9B N3B C8B C7B 79.08(9)
Zn2 N3B C8B C7B -40.87(8)
N2B C7B C8B N3B 57.50(10)
C8B N3B C9B C10B -94.37(9)
Zn2 N3B C9B C10B 21.88(9)
C14B N4B C10B C11B 0.15(14)
Zn2 N4B C10B C11B -174.13(8)
C14B N4B C10B C9B -177.88(9)
Zn2 N4B C10B C9B 7.84(11)
N3B C9B C10B N4B -20.49(12)
N3B C9B C10B C11B 161.43(9)
N4B C10B C11B C12B -0.97(16)
C9B C10B C11B C12B 177.03(10)
C10B C11B C12B C13B 0.76(17)
C11B C12B C13B C14B 0.20(17)
C10B N4B C14B C13B 0.88(15)
Zn2 N4B C14B C13B 174.61(8)
C12B C13B C14B N4B -1.06(16)
