#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012583.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_7012583
loop_
_publ_author_name
'Benisvy, Laurent'
'Blake, Alexander J.'
'Collison, David'
'Stephen Davies, E.'
'David Garner, C.'
'McInnes, Eric J. L.'
'McMaster, Jonathan'
'Whittaker, Gavin'
'Wilson, Claire'
_publ_section_title
;
 A phenol?imidazole pro-ligand that can exist as a phenoxyl radical,
 alone and when complexed to copper(ii) and zinc(ii)Based on the
 presentation given at Dalton Discussion No. 5, 10?12th April 2003,
 Noordwijkerhout, The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1975
_journal_paper_doi               10.1039/b212209j
_journal_year                    2003
_chemical_formula_moiety
'Zn C58 H62 O2 N4, 2.5(C2 H3 N), 0.3(C H2 Cl2)'
_chemical_formula_sum            'C63.3 H70.1 Cl0.6 N6.5 O2 Zn'
_chemical_formula_weight         1040.60
_chemical_name_common            (ZnL2).2.5MeCN.0.3CH2Cl2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geometrically placed, none for solvent'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.088(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9519(9)
_cell_length_b                   17.8270(9)
_cell_length_c                   19.2760(10)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.29
_cell_volume                     5696.1(5)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.118
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46084
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    'riding model, none for solvent'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         13450
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.0525
_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/[σ²(Fo²)+(0.052P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                7197
_reflns_number_total             13891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212209j.txt
_cod_data_source_block           ZNIMTB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'Difmap' changed to
'difmap' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5696.0(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C63.30 H70.10 Cl0.60 N6.50 O2 Zn'
_cod_database_code               7012583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.724067(18) 0.759449(17) 0.823707(16) 0.02138(9) Uani 1 1 d . . .
O1 O 0.69216(11) 0.70315(10) 0.89781(9) 0.0237(4) Uani 1 1 d . . .
C1 C 0.82062(16) 0.80596(15) 0.95916(14) 0.0216(6) Uani 1 1 d . . .
N2 N 0.89352(13) 0.83311(12) 0.99134(11) 0.0224(5) Uani 1 1 d . . .
H2A H 0.9131 0.8324 1.0374 0.027 Uiso 1 1 calc R . .
C3 C 0.93267(16) 0.86210(15) 0.94135(14) 0.0216(6) Uani 1 1 d . . .
C4 C 0.88114(15) 0.84986(15) 0.87709(14) 0.0216(6) Uani 1 1 d . . .
N5 N 0.81175(13) 0.81492(12) 0.88894(11) 0.0214(5) Uani 1 1 d . . .
C6 C 1.01101(16) 0.89981(15) 0.96119(15) 0.0250(6) Uani 1 1 d . . .
C7 C 1.03312(16) 0.95701(16) 0.92014(15) 0.0286(7) Uani 1 1 d . . .
H7A H 0.9971 0.9721 0.8778 0.034 Uiso 1 1 calc R . .
C8 C 1.10670(18) 0.99207(17) 0.94017(17) 0.0357(8) Uani 1 1 d . . .
H8A H 1.1215 1.0301 0.9108 0.043 Uiso 1 1 calc R . .
C9 C 1.15930(18) 0.97264(18) 1.00256(17) 0.0385(8) Uani 1 1 d . . .
H9A H 1.2096 0.9977 1.0165 0.046 Uiso 1 1 calc R . .
C10 C 1.13787(18) 0.91637(18) 1.04433(17) 0.0380(8) Uani 1 1 d . . .
H10B H 1.1734 0.9028 1.0875 0.046 Uiso 1 1 calc R . .
C11 C 1.06511(16) 0.87987(16) 1.02353(15) 0.0292(7) Uani 1 1 d . . .
H11A H 1.0515 0.8405 1.0521 0.035 Uiso 1 1 calc R . .
C12 C 0.88736(16) 0.86871(15) 0.80378(14) 0.0241(6) Uani 1 1 d . . .
C13 C 0.95764(17) 0.85361(16) 0.77941(15) 0.0300(7) Uani 1 1 d . . .
H13B H 1.0031 0.8324 0.8106 0.036 Uiso 1 1 calc R . .
C14 C 0.9611(2) 0.86953(17) 0.70971(16) 0.0382(8) Uani 1 1 d . . .
H14B H 1.0094 0.8598 0.6936 0.046 Uiso 1 1 calc R . .
C15 C 0.8956(2) 0.89926(17) 0.66369(16) 0.0383(8) Uani 1 1 d . . .
H15A H 0.8982 0.9092 0.6158 0.046 Uiso 1 1 calc R . .
C16 C 0.82592(19) 0.91461(17) 0.68754(16) 0.0367(8) Uani 1 1 d . . .
H16A H 0.7806 0.9356 0.6561 0.044 Uiso 1 1 calc R . .
C17 C 0.82212(17) 0.89930(16) 0.75772(15) 0.0293(7) Uani 1 1 d . . .
H17A H 0.7741 0.9101 0.7739 0.035 Uiso 1 1 calc R . .
C18 C 0.75962(15) 0.77769(15) 0.99633(14) 0.0214(6) Uani 1 1 d . . .
C19 C 0.69665(15) 0.72872(15) 0.96299(14) 0.0213(6) Uani 1 1 d . . .
C20 C 0.63821(16) 0.70654(15) 1.00255(14) 0.0229(6) Uani 1 1 d . . .
C21 C 0.64321(16) 0.73627(16) 1.06992(14) 0.0267(6) Uani 1 1 d . . .
H21A H 0.6031 0.7221 1.0952 0.032 Uiso 1 1 calc R . .
C22 C 0.70330(17) 0.78548(16) 1.10285(14) 0.0271(7) Uani 1 1 d . . .
C23 C 0.76172(16) 0.80450(15) 1.06522(14) 0.0260(7) Uani 1 1 d . . .
H23A H 0.8046 0.8367 1.0867 0.031 Uiso 1 1 calc R . .
C24 C 0.56983(16) 0.65232(16) 0.96967(15) 0.0275(7) Uani 1 1 d . . .
C25 C 0.60536(17) 0.57731(16) 0.95027(16) 0.0323(7) Uani 1 1 d . . .
H25A H 0.6408 0.5867 0.9171 0.048 Uiso 1 1 calc R . .
H25B H 0.5614 0.5439 0.9281 0.048 Uiso 1 1 calc R . .
H25C H 0.6364 0.5537 0.9934 0.048 Uiso 1 1 calc R . .
C26 C 0.51651(17) 0.68839(17) 0.90432(15) 0.0339(7) Uani 1 1 d . . .
H26D H 0.4946 0.7358 0.9179 0.051 Uiso 1 1 calc R . .
H26E H 0.4720 0.6544 0.8846 0.051 Uiso 1 1 calc R . .
H26F H 0.5487 0.6981 0.8686 0.051 Uiso 1 1 calc R . .
C27 C 0.51518(18) 0.63270(18) 1.02137(16) 0.0398(8) Uani 1 1 d . . .
H27A H 0.4909 0.6787 1.0354 0.060 Uiso 1 1 calc R . .
H27B H 0.5473 0.6084 1.0636 0.060 Uiso 1 1 calc R . .
H27C H 0.4725 0.5985 0.9981 0.060 Uiso 1 1 calc R . .
C28 C 0.7047(2) 0.82094(19) 1.17577(15) 0.0382(8) Uani 1 1 d . . .
C29 C 0.6374(2) 0.7920(2) 1.20972(16) 0.0464(9) Uani 1 1 d . . .
H29D H 0.6431 0.7376 1.2166 0.070 Uiso 1 1 calc R . .
H29E H 0.5851 0.8031 1.1787 0.070 Uiso 1 1 calc R . .
H29F H 0.6406 0.8165 1.2557 0.070 Uiso 1 1 calc R . .
C30 C 0.6934(3) 0.9065(2) 1.1669(2) 0.0737(14) Uani 1 1 d . . .
H30D H 0.6417 0.9170 1.1348 0.111 Uiso 1 1 calc R . .
H30E H 0.7374 0.9275 1.1471 0.111 Uiso 1 1 calc R . .
H30F H 0.6940 0.9294 1.2133 0.111 Uiso 1 1 calc R . .
C31 C 0.7853(2) 0.8039(3) 1.22562(18) 0.0673(12) Uani 1 1 d . . .
H31D H 0.7921 0.7495 1.2311 0.101 Uiso 1 1 calc R . .
H31E H 0.7863 0.8268 1.2720 0.101 Uiso 1 1 calc R . .
H31F H 0.8293 0.8246 1.2057 0.101 Uiso 1 1 calc R . .
O1A O 0.75846(11) 0.69493(10) 0.75693(9) 0.0237(4) Uani 1 1 d . . .
C1A C 0.63604(16) 0.79822(15) 0.68400(14) 0.0231(6) Uani 1 1 d . . .
N2A N 0.56762(13) 0.82898(12) 0.64573(12) 0.0260(5) Uani 1 1 d . . .
H2AA H 0.5527 0.8279 0.5992 0.031 Uiso 1 1 calc R . .
C3A C 0.52495(16) 0.86228(15) 0.69083(15) 0.0248(6) Uani 1 1 d . . .
C4A C 0.56866(16) 0.85074(15) 0.75771(15) 0.0235(6) Uani 1 1 d . . .
N5A N 0.63830(13) 0.81054(12) 0.75298(11) 0.0216(5) Uani 1 1 d . . .
C6A C 0.44818(16) 0.90101(16) 0.66293(15) 0.0286(7) Uani 1 1 d . . .
C7A C 0.4415(2) 0.97766(18) 0.6716(2) 0.0540(10) Uani 1 1 d . . .
H7AA H 0.4867 1.0056 0.6957 0.065 Uiso 1 1 calc R . .
C8A C 0.3691(2) 1.0138(2) 0.6452(2) 0.0649(12) Uani 1 1 d . . .
H8AA H 0.3653 1.0665 0.6511 0.078 Uiso 1 1 calc R . .
C9A C 0.3035(2) 0.97479(19) 0.6109(2) 0.0561(11) Uani 1 1 d . . .
H9AA H 0.2542 1.0001 0.5928 0.067 Uiso 1 1 calc R . .
C10A C 0.30914(19) 0.89811(19) 0.60253(19) 0.0520(10) Uani 1 1 d . . .
H10A H 0.2634 0.8704 0.5792 0.062 Uiso 1 1 calc R . .
C11A C 0.38150(18) 0.86179(18) 0.62824(17) 0.0416(8) Uani 1 1 d . . .
H11B H 0.3852 0.8092 0.6219 0.050 Uiso 1 1 calc R . .
C12A C 0.55120(17) 0.87349(15) 0.82628(15) 0.0262(7) Uani 1 1 d . . .
C13A C 0.61283(18) 0.88556(15) 0.88537(15) 0.0286(7) Uani 1 1 d . . .
H13A H 0.6675 0.8808 0.8812 0.034 Uiso 1 1 calc R . .
C14A C 0.5952(2) 0.90445(16) 0.95027(16) 0.0383(8) Uani 1 1 d . . .
H14A H 0.6377 0.9110 0.9906 0.046 Uiso 1 1 calc R . .
C15A C 0.5165(2) 0.91368(18) 0.95624(19) 0.0468(9) Uani 1 1 d . . .
H15B H 0.5046 0.9266 1.0008 0.056 Uiso 1 1 calc R . .
C16A C 0.4551(2) 0.90441(17) 0.8983(2) 0.0460(9) Uani 1 1 d . . .
H16B H 0.4009 0.9127 0.9025 0.055 Uiso 1 1 calc R . .
C17A C 0.47143(19) 0.88305(16) 0.83357(18) 0.0378(8) Uani 1 1 d . . .
H17B H 0.4283 0.8749 0.7941 0.045 Uiso 1 1 calc R . .
C18A C 0.69636(15) 0.76147(15) 0.65103(14) 0.0223(6) Uani 1 1 d . . .
C19A C 0.75504(16) 0.71201(15) 0.68953(14) 0.0227(6) Uani 1 1 d . . .
C20A C 0.81112(16) 0.67785(15) 0.65247(14) 0.0219(6) Uani 1 1 d . . .
C21A C 0.80558(17) 0.69636(15) 0.58167(14) 0.0262(7) Uani 1 1 d . . .
H21B H 0.8435 0.6744 0.5578 0.031 Uiso 1 1 calc R . .
C22A C 0.74851(16) 0.74475(16) 0.54337(14) 0.0269(6) Uani 1 1 d . . .
C23A C 0.69450(17) 0.77669(15) 0.57936(14) 0.0263(7) Uani 1 1 d . . .
H23B H 0.6547 0.8101 0.5547 0.032 Uiso 1 1 calc R . .
C24A C 0.87370(16) 0.62141(15) 0.69061(14) 0.0236(6) Uani 1 1 d . . .
C25A C 0.92920(16) 0.65874(16) 0.75444(15) 0.0310(7) Uani 1 1 d . . .
H25D H 0.9565 0.7017 0.7382 0.047 Uiso 1 1 calc R . .
H25E H 0.9695 0.6224 0.7778 0.047 Uiso 1 1 calc R . .
H25F H 0.8970 0.6759 0.7881 0.047 Uiso 1 1 calc R . .
C26A C 0.82981(17) 0.55336(15) 0.71418(15) 0.0300(7) Uani 1 1 d . . .
H26A H 0.8696 0.5172 0.7386 0.045 Uiso 1 1 calc R . .
H26B H 0.7961 0.5296 0.6725 0.045 Uiso 1 1 calc R . .
H26C H 0.7958 0.5701 0.7465 0.045 Uiso 1 1 calc R . .
C27A C 0.92709(17) 0.59151(17) 0.64193(15) 0.0341(7) Uani 1 1 d . . .
H27D H 0.9566 0.6332 0.6260 0.051 Uiso 1 1 calc R . .
H27E H 0.8933 0.5670 0.6007 0.051 Uiso 1 1 calc R . .
H27F H 0.9656 0.5551 0.6679 0.051 Uiso 1 1 calc R . .
C28A C 0.74389(18) 0.76314(17) 0.46494(15) 0.0327(7) Uani 1 1 d . . .
C29A C 0.6587(2) 0.7531(2) 0.42220(16) 0.0634(12) Uani 1 1 d . . .
H29A H 0.6217 0.7847 0.4423 0.095 Uiso 1 1 calc R . .
H29B H 0.6428 0.7004 0.4239 0.095 Uiso 1 1 calc R . .
H29C H 0.6566 0.7678 0.3729 0.095 Uiso 1 1 calc R . .
C30A C 0.8012(2) 0.7137(2) 0.43277(18) 0.0611(11) Uani 1 1 d . . .
H30A H 0.7967 0.7269 0.3827 0.092 Uiso 1 1 calc R . .
H30B H 0.7868 0.6608 0.4365 0.092 Uiso 1 1 calc R . .
H30C H 0.8569 0.7218 0.4585 0.092 Uiso 1 1 calc R . .
C31A C 0.7712(2) 0.84437(19) 0.45868(17) 0.0517(10) Uani 1 1 d . . .
H31A H 0.7365 0.8782 0.4789 0.078 Uiso 1 1 calc R . .
H31B H 0.7675 0.8568 0.4086 0.078 Uiso 1 1 calc R . .
H31C H 0.8272 0.8500 0.4845 0.078 Uiso 1 1 calc R . .
N1AS N 0.4890(2) 0.8492(2) 0.49261(16) 0.0774(12) Uani 1 1 d . . .
C1AS C 0.4318(2) 0.8765(2) 0.46136(19) 0.0582(11) Uani 1 1 d . . .
C2AS C 0.3581(2) 0.9127(2) 0.4224(2) 0.0667(12) Uani 1 1 d . . .
N1SA N 0.96770(16) 0.83904(16) 0.15301(14) 0.0422(7) Uani 1 1 d . . .
C1SA C 1.0168(2) 0.86706(18) 0.19419(17) 0.0345(8) Uani 1 1 d . . .
C2SA C 1.0810(2) 0.90529(19) 0.24619(18) 0.0489(9) Uani 1 1 d . . .
Cl2S Cl 0.1229(3) 1.0100(2) 0.6720(2) 0.0786(12) Uiso 0.30 1 d PD A 1
Cl1S Cl 0.1795(3) 0.9166(2) 0.7950(2) 0.0778(11) Uiso 0.30 1 d PD A 1
C3S C 0.1947(8) 0.9414(7) 0.7108(6) 0.086(5) Uiso 0.30 1 d PD A 1
N1S N 0.1026(6) 1.0166(6) 0.7040(5) 0.110(3) Uiso 0.50 1 d P B 2
C1S C 0.1484(6) 0.9717(5) 0.7332(5) 0.076(3) Uiso 0.50 1 d P B 2
C2S C 0.2126(7) 0.9162(7) 0.7688(6) 0.105(4) Uiso 0.50 1 d P B 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'
Zn Zn 0.2839 1.4301 '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'
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
_geom_angle_publ_flag
O1A Zn1 O1 111.21(8) . . y
O1A Zn1 N5A 95.52(8) . . y
O1 Zn1 N5A 118.07(8) . . y
O1A Zn1 N5 115.57(8) . . y
O1 Zn1 N5 94.53(8) . . y
N5A Zn1 N5 123.02(9) . . y
C19 O1 Zn1 123.97(17) . . ?
N5 C1 N2 108.6(2) . . ?
N5 C1 C18 126.4(2) . . ?
N2 C1 C18 124.8(2) . . ?
C1 N2 C3 109.9(2) . . ?
C4 C3 N2 105.2(2) . . ?
C4 C3 C6 132.7(2) . . ?
N2 C3 C6 122.1(2) . . ?
C3 C4 N5 108.8(2) . . ?
C3 C4 C12 131.8(2) . . ?
N5 C4 C12 119.4(2) . . ?
C1 N5 C4 107.4(2) . . ?
C1 N5 Zn1 119.26(17) . . ?
C4 N5 Zn1 131.43(18) . . ?
C7 C6 C11 118.0(3) . . ?
C7 C6 C3 121.7(3) . . ?
C11 C6 C3 120.2(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 120.8(3) . . ?
C10 C9 C8 119.2(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C6 121.1(3) . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 C4 119.9(2) . . ?
C13 C12 C4 121.0(3) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 119.6(3) . . ?
C15 C16 C17 120.0(3) . . ?
C12 C17 C16 120.6(3) . . ?
C23 C18 C19 120.2(2) . . ?
C23 C18 C1 117.7(2) . . ?
C19 C18 C1 122.0(2) . . ?
O1 C19 C18 121.9(2) . . ?
O1 C19 C20 120.2(2) . . ?
C18 C19 C20 117.9(2) . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 C24 121.2(2) . . ?
C19 C20 C24 120.1(2) . . ?
C20 C21 C22 124.2(2) . . ?
C23 C22 C21 116.7(2) . . ?
C23 C22 C28 120.1(3) . . ?
C21 C22 C28 123.1(2) . . ?
C22 C23 C18 122.1(3) . . ?
C26 C24 C27 107.3(2) . . ?
C26 C24 C20 109.8(2) . . ?
C27 C24 C20 112.3(2) . . ?
C26 C24 C25 111.0(2) . . ?
C27 C24 C25 106.2(2) . . ?
C20 C24 C25 110.2(2) . . ?
C29 C28 C31 108.4(3) . . ?
C29 C28 C22 112.6(3) . . ?
C31 C28 C22 109.5(3) . . ?
C29 C28 C30 107.3(3) . . ?
C31 C28 C30 109.9(3) . . ?
C22 C28 C30 109.1(3) . . ?
C19A O1A Zn1 124.55(17) . . ?
N5A C1A N2A 108.5(2) . . ?
N5A C1A C18A 128.7(2) . . ?
N2A C1A C18A 122.7(2) . . ?
C1A N2A C3A 109.5(2) . . ?
C4A C3A N2A 106.2(2) . . ?
C4A C3A C6A 132.9(3) . . ?
N2A C3A C6A 120.9(2) . . ?
C3A C4A N5A 108.3(2) . . ?
C3A C4A C12A 129.6(3) . . ?
N5A C4A C12A 122.1(2) . . ?
C1A N5A C4A 107.4(2) . . ?
C1A N5A Zn1 117.98(17) . . ?
C4A N5A Zn1 133.90(18) . . ?
C11A C6A C7A 118.7(3) . . ?
C11A C6A C3A 120.8(3) . . ?
C7A C6A C3A 120.5(3) . . ?
C6A C7A C8A 120.3(3) . . ?
C9A C8A C7A 120.7(3) . . ?
C8A C9A C10A 119.6(3) . . ?
C9A C10A C11A 119.9(3) . . ?
C6A C11A C10A 120.8(3) . . ?
C13A C12A C17A 118.3(3) . . ?
C13A C12A C4A 121.4(2) . . ?
C17A C12A C4A 120.3(3) . . ?
C14A C13A C12A 120.6(3) . . ?
C15A C14A C13A 120.1(3) . . ?
C16A C15A C14A 120.2(3) . . ?
C15A C16A C17A 120.5(3) . . ?
C16A C17A C12A 120.2(3) . . ?
C23A C18A C19A 120.3(2) . . ?
C23A C18A C1A 117.8(2) . . ?
C19A C18A C1A 121.8(2) . . ?
O1A C19A C18A 122.6(2) . . ?
O1A C19A C20A 119.5(2) . . ?
C18A C19A C20A 117.9(2) . . ?
C21A C20A C19A 118.2(3) . . ?
C21A C20A C24A 121.7(2) . . ?
C19A C20A C24A 120.2(2) . . ?
C22A C21A C20A 124.5(3) . . ?
C23A C22A C21A 116.8(2) . . ?
C23A C22A C28A 120.3(3) . . ?
C21A C22A C28A 122.9(2) . . ?
C22A C23A C18A 122.3(3) . . ?
C27A C24A C20A 111.9(2) . . ?
C27A C24A C25A 107.5(2) . . ?
C20A C24A C25A 110.3(2) . . ?
C27A C24A C26A 106.9(2) . . ?
C20A C24A C26A 109.3(2) . . ?
C25A C24A C26A 111.0(2) . . ?
C29A C28A C31A 109.8(3) . . ?
C29A C28A C22A 110.9(2) . . ?
C31A C28A C22A 109.0(2) . . ?
C29A C28A C30A 108.9(3) . . ?
C31A C28A C30A 106.4(3) . . ?
C22A C28A C30A 111.7(3) . . ?
N1AS C1AS C2AS 178.9(5) . . ?
N1SA C1SA C2SA 178.3(3) . . ?
Cl1S C3S Cl2S 110.0(6) . . ?
N1S C1S C2S 175.9(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9143(18) . y
Zn1 O1A 1.9065(17) . y
Zn1 N5 1.996(2) . y
Zn1 N5A 1.993(2) . y
O1 C19 1.324(3) . ?
C1 N5 1.340(3) . ?
C1 N2 1.351(3) . ?
C1 C18 1.465(4) . ?
N2 C3 1.380(3) . ?
C3 C4 1.375(4) . ?
C3 C6 1.466(4) . ?
C4 N5 1.392(3) . ?
C4 C12 1.478(4) . ?
C6 C7 1.389(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.378(4) . ?
C12 C17 1.378(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.395(4) . ?
C18 C23 1.405(3) . ?
C18 C19 1.424(4) . ?
C19 C20 1.427(3) . ?
C20 C21 1.389(4) . ?
C20 C24 1.540(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.387(4) . ?
C22 C28 1.537(4) . ?
C24 C26 1.530(4) . ?
C24 C27 1.536(4) . ?
C24 C25 1.544(4) . ?
C28 C29 1.520(4) . ?
C28 C31 1.527(5) . ?
C28 C30 1.542(5) . ?
O1A C19A 1.324(3) . ?
C1A N5A 1.340(3) . ?
C1A N2A 1.353(3) . ?
C1A C18A 1.467(4) . ?
N2A C3A 1.377(3) . ?
C3A C4A 1.361(4) . ?
C3A C6A 1.472(4) . ?
C4A N5A 1.400(3) . ?
C4A C12A 1.471(4) . ?
C6A C11A 1.377(4) . ?
C6A C7A 1.384(4) . ?
C7A C8A 1.385(4) . ?
C8A C9A 1.361(4) . ?
C9A C10A 1.382(4) . ?
C10A C11A 1.384(4) . ?
C12A C13A 1.392(4) . ?
C12A C17A 1.399(4) . ?
C13A C14A 1.387(4) . ?
C14A C15A 1.374(4) . ?
C15A C16A 1.367(5) . ?
C16A C17A 1.388(4) . ?
C18A C23A 1.402(3) . ?
C18A C19A 1.417(4) . ?
C19A C20A 1.439(4) . ?
C20A C21A 1.388(4) . ?
C20A C24A 1.534(4) . ?
C21A C22A 1.388(4) . ?
C22A C23A 1.382(4) . ?
C22A C28A 1.533(4) . ?
C24A C27A 1.530(4) . ?
C24A C25A 1.535(4) . ?
C24A C26A 1.540(4) . ?
C28A C29A 1.516(4) . ?
C28A C31A 1.533(4) . ?
C28A C30A 1.536(4) . ?
N1AS C1AS 1.138(4) . ?
C1AS C2AS 1.466(5) . ?
N1SA C1SA 1.139(4) . ?
C1SA C2SA 1.482(4) . ?
Cl2S C3S 1.777(9) . ?
Cl1S C3S 1.753(9) . ?
N1S C1S 1.173(11) . ?
C1S C2S 1.524(14) . ?
