#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012584.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_7012584
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_sum            'C62.5 H70.25 B Cl4 F4 N4 O2 Zn'
_chemical_formula_weight         1203.46
_chemical_name_common            (ZnL2)(BF4).2CH2Cl2.0.75pentane
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geometrically placed, one pentane omitted'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.729(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.964(4)
_cell_length_b                   17.079(5)
_cell_length_c                   28.310(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.75
_cell_volume                     6749(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.869
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2513
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15494
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.1178
_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)+(0.1577P)²+59.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3306
_refine_ls_wR_factor_ref         0.3686
_reflns_number_gt                9548
_reflns_number_total             15494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212209j.txt
_cod_data_source_block           imphzn
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C62.50 H70.25 B Cl4 F4 N4 O2 Zn'
_cod_database_code               7012584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.02154(5) 0.01439(5) 0.69632(3) 0.0259(2) Uani 1 1 d . . .
O1 O 0.0437(4) -0.0267(3) 0.64499(17) 0.0295(11) Uani 1 1 d . . .
C1 C 0.1398(4) 0.1158(4) 0.6800(2) 0.0226(13) Uani 1 1 d . . .
N2 N 0.1933(4) 0.1727(3) 0.70140(19) 0.0242(11) Uani 1 1 d . . .
H2A H 0.2479 0.1908 0.6912 0.029 Uiso 1 1 calc R . .
C3 C 0.1491(5) 0.1979(4) 0.7416(2) 0.0275(14) Uani 1 1 d . . .
C4 C 0.0683(5) 0.1546(4) 0.7450(2) 0.0274(14) Uani 1 1 d . . .
N5 N 0.0620(4) 0.1048(3) 0.70619(19) 0.0241(11) Uani 1 1 d . . .
C6 C 0.1915(5) 0.2573(4) 0.7742(2) 0.0277(14) Uani 1 1 d . . .
C7 C 0.1353(6) 0.2936(4) 0.8076(3) 0.0328(15) Uani 1 1 d . . .
H7A H 0.0688 0.2823 0.8086 0.039 Uiso 1 1 calc R . .
C8 C 0.1775(7) 0.3469(5) 0.8398(3) 0.0405(18) Uani 1 1 d . . .
H8A H 0.1396 0.3709 0.8630 0.049 Uiso 1 1 calc R . .
C9 C 0.2732(6) 0.3647(5) 0.8378(3) 0.0410(19) Uani 1 1 d . . .
H9A H 0.3009 0.4008 0.8597 0.049 Uiso 1 1 calc R . .
C10 C 0.3296(6) 0.3304(5) 0.8043(3) 0.0415(19) Uani 1 1 d . . .
H10A H 0.3955 0.3435 0.8028 0.050 Uiso 1 1 calc R . .
C11 C 0.2885(5) 0.2763(4) 0.7727(3) 0.0328(15) Uani 1 1 d . . .
H11A H 0.3272 0.2521 0.7498 0.039 Uiso 1 1 calc R . .
C12 C -0.0095(5) 0.1519(4) 0.7794(3) 0.0317(15) Uani 1 1 d . . .
C13 C 0.0065(7) 0.1142(6) 0.8232(3) 0.048(2) Uani 1 1 d . . .
H13A H 0.0677 0.0931 0.8314 0.058 Uiso 1 1 calc R . .
C14 C -0.0676(9) 0.1084(7) 0.8541(3) 0.068(3) Uani 1 1 d . . .
H14A H -0.0577 0.0820 0.8834 0.081 Uiso 1 1 calc R . .
C15 C -0.1583(8) 0.1414(7) 0.8424(4) 0.062(3) Uani 1 1 d . . .
H15A H -0.2089 0.1383 0.8641 0.074 Uiso 1 1 calc R . .
C16 C -0.1724(7) 0.1772(6) 0.8005(4) 0.057(3) Uani 1 1 d . . .
H16A H -0.2332 0.1994 0.7927 0.069 Uiso 1 1 calc R . .
C17 C -0.0992(6) 0.1820(5) 0.7684(3) 0.0402(18) Uani 1 1 d . . .
H17A H -0.1110 0.2064 0.7386 0.048 Uiso 1 1 calc R . .
C18 C 0.1602(5) 0.0777(4) 0.6356(2) 0.0242(13) Uani 1 1 d . . .
C19 C 0.1114(5) 0.0080(4) 0.6207(2) 0.0246(13) Uani 1 1 d . . .
C20 C 0.1368(5) -0.0266(4) 0.5764(2) 0.0268(14) Uani 1 1 d . . .
C21 C 0.2064(5) 0.0105(4) 0.5503(2) 0.0276(14) Uani 1 1 d . . .
H21A H 0.2239 -0.0131 0.5214 0.033 Uiso 1 1 calc R . .
C22 C 0.2521(5) 0.0800(4) 0.5636(2) 0.0252(13) Uani 1 1 d . . .
C23 C 0.2295(5) 0.1118(4) 0.6069(2) 0.0254(13) Uani 1 1 d . . .
H23A H 0.2616 0.1578 0.6175 0.030 Uiso 1 1 calc R . .
C24 C 0.0883(5) -0.1028(4) 0.5599(3) 0.0323(15) Uani 1 1 d . . .
C25 C 0.1048(6) -0.1682(4) 0.5967(3) 0.0390(18) Uani 1 1 d . . .
H25A H 0.1737 -0.1763 0.6021 0.059 Uiso 1 1 calc R . .
H25B H 0.0754 -0.2169 0.5850 0.059 Uiso 1 1 calc R . .
H25C H 0.0757 -0.1532 0.6265 0.059 Uiso 1 1 calc R . .
C26 C 0.1276(6) -0.1321(5) 0.5131(3) 0.0415(19) Uani 1 1 d . . .
H26A H 0.1965 -0.1421 0.5171 0.062 Uiso 1 1 calc R . .
H26B H 0.1167 -0.0923 0.4886 0.062 Uiso 1 1 calc R . .
H26C H 0.0947 -0.1806 0.5037 0.062 Uiso 1 1 calc R . .
C27 C -0.0201(6) -0.0881(5) 0.5506(3) 0.0369(17) Uani 1 1 d . . .
H27A H -0.0288 -0.0463 0.5271 0.055 Uiso 1 1 calc R . .
H27B H -0.0496 -0.0726 0.5801 0.055 Uiso 1 1 calc R . .
H27C H -0.0504 -0.1362 0.5386 0.055 Uiso 1 1 calc R . .
C28 C 0.3252(5) 0.1173(5) 0.5307(3) 0.0328(15) Uani 1 1 d . . .
C29 C 0.3644(6) 0.1944(5) 0.5500(3) 0.0429(19) Uani 1 1 d . . .
H29A H 0.3949 0.1856 0.5812 0.064 Uiso 1 1 calc R . .
H29B H 0.3118 0.2319 0.5529 0.064 Uiso 1 1 calc R . .
H29C H 0.4116 0.2153 0.5285 0.064 Uiso 1 1 calc R . .
C30 C 0.4083(6) 0.0602(5) 0.5239(3) 0.0424(19) Uani 1 1 d . . .
H30A H 0.4396 0.0490 0.5546 0.064 Uiso 1 1 calc R . .
H30B H 0.4547 0.0837 0.5029 0.064 Uiso 1 1 calc R . .
H30C H 0.3836 0.0114 0.5100 0.064 Uiso 1 1 calc R . .
C31 C 0.2775(6) 0.1333(5) 0.4818(3) 0.0420(19) Uani 1 1 d . . .
H31A H 0.3243 0.1571 0.4611 0.063 Uiso 1 1 calc R . .
H31B H 0.2233 0.1691 0.4854 0.063 Uiso 1 1 calc R . .
H31C H 0.2545 0.0839 0.4680 0.063 Uiso 1 1 calc R . .
O1A O -0.1539(3) 0.0431(3) 0.67390(17) 0.0291(10) Uani 1 1 d . . .
C1A C -0.1631(5) -0.0362(4) 0.7641(2) 0.0249(13) Uani 1 1 d . . .
N2A N -0.1749(4) -0.0792(3) 0.80388(19) 0.0251(11) Uani 1 1 d . . .
H2AA H -0.2294 -0.0863 0.8181 0.030 Uiso 1 1 calc R . .
C3A C -0.0883(5) -0.1094(4) 0.8182(2) 0.0264(14) Uani 1 1 d . . .
C4A C -0.0231(5) -0.0861(4) 0.7854(2) 0.0239(13) Uani 1 1 d . . .
N5A N -0.0712(4) -0.0410(3) 0.75174(19) 0.0225(11) Uani 1 1 d . . .
C6A C -0.0804(5) -0.1574(4) 0.8613(2) 0.0271(14) Uani 1 1 d . . .
C7A C -0.0232(6) -0.2239(4) 0.8647(3) 0.0342(16) Uani 1 1 d . . .
H7AA H 0.0139 -0.2393 0.8387 0.041 Uiso 1 1 calc R . .
C8A C -0.0201(6) -0.2680(5) 0.9060(3) 0.044(2) Uani 1 1 d . . .
H8AA H 0.0189 -0.3135 0.9083 0.053 Uiso 1 1 calc R . .
C9A C -0.0742(6) -0.2453(6) 0.9439(3) 0.050(2) Uani 1 1 d . . .
H9AA H -0.0716 -0.2755 0.9721 0.060 Uiso 1 1 calc R . .
C10A C -0.1315(6) -0.1800(6) 0.9414(3) 0.051(2) Uani 1 1 d . . .
H10B H -0.1687 -0.1651 0.9675 0.061 Uiso 1 1 calc R . .
C11A C -0.1342(6) -0.1355(6) 0.8997(3) 0.044(2) Uani 1 1 d . . .
H11B H -0.1731 -0.0900 0.8977 0.053 Uiso 1 1 calc R . .
C12A C 0.0813(5) -0.0984(4) 0.7842(3) 0.0329(16) Uani 1 1 d . . .
C13A C 0.1379(6) -0.0930(5) 0.8256(3) 0.0405(19) Uani 1 1 d . . .
H13B H 0.1089 -0.0819 0.8548 0.049 Uiso 1 1 calc R . .
C14A C 0.2360(6) -0.1037(6) 0.8242(4) 0.056(3) Uani 1 1 d . . .
H14B H 0.2741 -0.1008 0.8526 0.067 Uiso 1 1 calc R . .
C15A C 0.2780(7) -0.1184(6) 0.7823(5) 0.067(3) Uani 1 1 d . . .
H15B H 0.3455 -0.1250 0.7816 0.080 Uiso 1 1 calc R . .
C16A C 0.2233(7) -0.1240(6) 0.7405(4) 0.057(3) Uani 1 1 d . . .
H16B H 0.2526 -0.1347 0.7113 0.069 Uiso 1 1 calc R . .
C17A C 0.1258(6) -0.1137(5) 0.7424(3) 0.0419(19) Uani 1 1 d . . .
H17B H 0.0880 -0.1172 0.7140 0.050 Uiso 1 1 calc R . .
C18A C -0.2407(5) 0.0093(4) 0.7425(2) 0.0256(13) Uani 1 1 d . . .
C19A C -0.2303(5) 0.0470(4) 0.6970(2) 0.0245(13) Uani 1 1 d . . .
C20A C -0.3105(5) 0.0917(4) 0.6767(2) 0.0271(14) Uani 1 1 d . . .
C21A C -0.3904(5) 0.0990(4) 0.7036(3) 0.0344(16) Uani 1 1 d . . .
H21B H -0.4426 0.1290 0.6912 0.041 Uiso 1 1 calc R . .
C22A C -0.3995(5) 0.0647(5) 0.7484(3) 0.0337(16) Uani 1 1 d . . .
C23A C -0.3250(5) 0.0190(4) 0.7662(2) 0.0295(14) Uani 1 1 d . . .
H23B H -0.3321 -0.0065 0.7957 0.035 Uiso 1 1 calc R . .
C24A C -0.3033(6) 0.1282(5) 0.6276(3) 0.0367(17) Uani 1 1 d . . .
C25A C -0.3974(7) 0.1699(8) 0.6127(4) 0.067(3) Uani 1 1 d . . .
H25D H -0.4502 0.1321 0.6123 0.101 Uiso 1 1 calc R . .
H25E H -0.3913 0.1923 0.5810 0.101 Uiso 1 1 calc R . .
H25F H -0.4105 0.2118 0.6352 0.101 Uiso 1 1 calc R . .
C26A C -0.2868(7) 0.0643(6) 0.5905(3) 0.048(2) Uani 1 1 d . . .
H26D H -0.3399 0.0268 0.5906 0.072 Uiso 1 1 calc R . .
H26E H -0.2265 0.0371 0.5980 0.072 Uiso 1 1 calc R . .
H26F H -0.2836 0.0884 0.5591 0.072 Uiso 1 1 calc R . .
C27A C -0.2204(7) 0.1885(5) 0.6280(3) 0.052(2) Uani 1 1 d . . .
H27D H -0.1602 0.1624 0.6373 0.077 Uiso 1 1 calc R . .
H27E H -0.2336 0.2304 0.6505 0.077 Uiso 1 1 calc R . .
H27F H -0.2148 0.2109 0.5963 0.077 Uiso 1 1 calc R . .
C28A C -0.4882(6) 0.0825(5) 0.7766(3) 0.044(2) Uani 1 1 d . . .
C29A C -0.5798(6) 0.0697(7) 0.7467(4) 0.064(3) Uani 1 1 d . . .
H29D H -0.5845 0.0145 0.7374 0.096 Uiso 1 1 calc R . .
H29E H -0.5784 0.1025 0.7184 0.096 Uiso 1 1 calc R . .
H29F H -0.6355 0.0838 0.7652 0.096 Uiso 1 1 calc R . .
C30A C -0.4934(8) 0.0330(8) 0.8216(4) 0.080(4) Uani 1 1 d . . .
H30D H -0.4975 -0.0225 0.8131 0.121 Uiso 1 1 calc R . .
H30E H -0.5502 0.0480 0.8390 0.121 Uiso 1 1 calc R . .
H30F H -0.4358 0.0420 0.8415 0.121 Uiso 1 1 calc R . .
C31A C -0.4821(7) 0.1705(6) 0.7912(4) 0.057(3) Uani 1 1 d . . .
H31D H -0.4792 0.2031 0.7627 0.085 Uiso 1 1 calc R . .
H31E H -0.4244 0.1791 0.8111 0.085 Uiso 1 1 calc R . .
H31F H -0.5389 0.1846 0.8088 0.085 Uiso 1 1 calc R . .
C1P C 0.374(4) -0.265(3) 0.5210(16) 0.082(14) Uiso 0.25 1 d PD . .
H1PA H 0.4025 -0.3145 0.5113 0.124 Uiso 0.25 1 calc PR . .
H1PB H 0.3852 -0.2248 0.4970 0.124 Uiso 0.25 1 calc PR . .
H1PC H 0.3050 -0.2717 0.5246 0.124 Uiso 0.25 1 calc PR . .
C2P C 0.414(3) -0.242(2) 0.5622(14) 0.082(14) Uiso 0.25 1 d PD . .
H2PA H 0.4829 -0.2372 0.5548 0.099 Uiso 0.25 1 calc PR . .
H2PB H 0.4102 -0.2897 0.5820 0.099 Uiso 0.25 1 calc PR . .
C3P C 0.401(3) -0.184(2) 0.5930(14) 0.085(15) Uiso 0.25 1 d PD . .
H3PA H 0.3876 -0.2127 0.6225 0.102 Uiso 0.25 1 calc PR . .
H3PB H 0.3390 -0.1618 0.5823 0.102 Uiso 0.25 1 calc PR . .
C4P C 0.450(2) -0.1216(16) 0.6087(11) 0.043(7) Uiso 0.25 1 d PD . .
H4PA H 0.4598 -0.0905 0.5797 0.052 Uiso 0.25 1 calc PR . .
H4PB H 0.5136 -0.1427 0.6179 0.052 Uiso 0.25 1 calc PR . .
C5P C 0.433(2) -0.0673(16) 0.6418(9) 0.030(6) Uiso 0.25 1 d PD . .
H5PA H 0.4870 -0.0304 0.6436 0.045 Uiso 0.25 1 calc PR . .
H5PB H 0.4268 -0.0930 0.6725 0.045 Uiso 0.25 1 calc PR . .
H5PC H 0.3741 -0.0390 0.6335 0.045 Uiso 0.25 1 calc PR . .
Cl1S Cl 0.1374(2) 0.18775(18) 0.92786(10) 0.0695(8) Uani 1 1 d . . .
Cl2S Cl 0.2651(3) 0.0890(2) 0.87591(15) 0.1012(12) Uani 1 1 d . . .
C1S C 0.2483(9) 0.1782(6) 0.9038(5) 0.071(3) Uani 1 1 d . . .
H1SA H 0.2981 0.1844 0.9292 0.085 Uiso 1 1 calc R . .
H1SB H 0.2571 0.2209 0.8807 0.085 Uiso 1 1 calc R . .
C2S C 0.6013(15) -0.0526(13) 0.9454(7) 0.075(5) Uiso 0.60 1 d P A 1
H2SA H 0.5339 -0.0348 0.9425 0.090 Uiso 0.60 1 calc PR A 1
H2SB H 0.6077 -0.1023 0.9278 0.090 Uiso 0.60 1 calc PR A 1
Cl3S Cl 0.6850(5) 0.0245(4) 0.9217(3) 0.0933(18) Uiso 0.60 1 d P A 1
Cl4S Cl 0.6348(10) -0.0647(7) 1.0028(4) 0.156(4) Uiso 0.60 1 d P A 1
C2S' C 0.698(4) -0.054(4) 0.980(2) 0.15(2) Uiso 0.40 1 d P B 2
H2SC H 0.7379 -0.0322 1.0065 0.185 Uiso 0.40 1 calc PR B 2
H2SD H 0.7323 -0.0980 0.9662 0.185 Uiso 0.40 1 calc PR B 2
Cl3' Cl 0.6821(12) 0.0029(10) 0.9468(6) 0.142(5) Uiso 0.40 1 d P B 2
Cl4' Cl 0.5690(12) -0.0922(10) 1.0055(6) 0.145(5) Uiso 0.40 1 d P B 2
B1 B 0.4172(6) 0.1852(6) 1.1660(4) 0.040(2) Uani 1 1 d . . .
F1 F 0.3784(4) 0.2609(3) 1.16870(19) 0.0553(14) Uani 1 1 d . . .
F2 F 0.3426(4) 0.1318(3) 1.16040(19) 0.0544(14) Uani 1 1 d . . .
F3 F 0.4656(4) 0.1690(4) 1.2079(2) 0.079(2) Uani 1 1 d . . .
F4 F 0.4758(4) 0.1778(3) 1.1288(2) 0.0647(17) Uani 1 1 d . . .
C6P C -0.0358(19) 0.0286(17) 0.9967(10) 0.082(7) Uiso 0.50 1 d P . .
C7P C -0.095(3) 0.059(2) 1.0341(14) 0.120(12) Uiso 0.50 1 d P . .
C8P C -0.149(3) 0.112(2) 1.0312(13) 0.048(8) Uiso 0.25 1 d P . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 Zn1 N5 96.0(2) . . ?
O1 Zn1 N5A 128.8(2) . . ?
N5 Zn1 N5A 119.2(2) . . ?
O1 Zn1 O1A 108.2(2) . . ?
N5 Zn1 O1A 113.3(2) . . ?
N5A Zn1 O1A 91.5(2) . . ?
C19 O1 Zn1 127.3(4) . . ?
N5 C1 N2 107.3(6) . . ?
N5 C1 C18 126.6(6) . . ?
N2 C1 C18 126.0(6) . . ?
C1 N2 C3 109.7(6) . . ?
C4 C3 N2 106.5(6) . . ?
C4 C3 C6 130.3(6) . . ?
N2 C3 C6 123.1(6) . . ?
C3 C4 N5 108.1(6) . . ?
C3 C4 C12 133.9(6) . . ?
N5 C4 C12 118.0(6) . . ?
C1 N5 C4 108.4(6) . . ?
C1 N5 Zn1 121.4(4) . . ?
C4 N5 Zn1 128.4(5) . . ?
C7 C6 C11 119.1(7) . . ?
C7 C6 C3 120.3(6) . . ?
C11 C6 C3 120.6(6) . . ?
C6 C7 C8 119.6(7) . . ?
C9 C8 C7 120.4(8) . . ?
C8 C9 C10 120.7(7) . . ?
C9 C10 C11 119.3(8) . . ?
C6 C11 C10 120.9(7) . . ?
C17 C12 C13 119.2(8) . . ?
C17 C12 C4 121.2(7) . . ?
C13 C12 C4 119.5(7) . . ?
C14 C13 C12 119.3(10) . . ?
C13 C14 C15 120.4(10) . . ?
C16 C15 C14 119.5(9) . . ?
C15 C16 C17 120.9(10) . . ?
C12 C17 C16 120.7(9) . . ?
C23 C18 C19 120.3(6) . . ?
C23 C18 C1 118.1(6) . . ?
C19 C18 C1 121.6(6) . . ?
O1 C19 C18 124.1(6) . . ?
O1 C19 C20 117.8(6) . . ?
C18 C19 C20 118.1(6) . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 C24 122.2(6) . . ?
C19 C20 C24 119.8(6) . . ?
C20 C21 C22 124.4(6) . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 C28 123.1(6) . . ?
C21 C22 C28 119.6(6) . . ?
C22 C23 C18 121.8(6) . . ?
C26 C24 C20 112.0(6) . . ?
C26 C24 C25 107.3(6) . . ?
C20 C24 C25 110.7(6) . . ?
C26 C24 C27 106.2(6) . . ?
C20 C24 C27 109.6(6) . . ?
C25 C24 C27 110.9(6) . . ?
C29 C28 C30 109.3(6) . . ?
C29 C28 C22 112.2(6) . . ?
C30 C28 C22 109.3(6) . . ?
C29 C28 C31 108.1(7) . . ?
C30 C28 C31 108.0(7) . . ?
C22 C28 C31 109.9(6) . . ?
C19A O1A Zn1 129.3(4) . . ?
N5A C1A N2A 108.9(6) . . ?
N5A C1A C18A 129.0(6) . . ?
N2A C1A C18A 122.0(6) . . ?
C1A N2A C3A 108.7(6) . . ?
N2A C3A C4A 106.7(6) . . ?
N2A C3A C6A 120.0(6) . . ?
C4A C3A C6A 133.3(6) . . ?
C3A C4A N5A 107.9(6) . . ?
C3A C4A C12A 130.4(6) . . ?
N5A C4A C12A 121.6(6) . . ?
C1A N5A C4A 107.6(5) . . ?
C1A N5A Zn1 122.6(4) . . ?
C4A N5A Zn1 129.7(4) . . ?
C7A C6A C11A 119.2(7) . . ?
C7A C6A C3A 122.8(6) . . ?
C11A C6A C3A 118.0(7) . . ?
C6A C7A C8A 120.2(8) . . ?
C9A C8A C7A 119.7(8) . . ?
C10A C9A C8A 121.2(7) . . ?
C9A C10A C11A 118.9(8) . . ?
C6A C11A C10A 120.7(8) . . ?
C17A C12A C13A 118.4(7) . . ?
C17A C12A C4A 121.2(7) . . ?
C13A C12A C4A 120.4(7) . . ?
C14A C13A C12A 120.2(9) . . ?
C15A C14A C13A 120.1(10) . . ?
C14A C15A C16A 120.8(9) . . ?
C17A C16A C15A 118.4(10) . . ?
C16A C17A C12A 122.1(9) . . ?
C23A C18A C19A 119.1(6) . . ?
C23A C18A C1A 119.7(6) . . ?
C19A C18A C1A 121.1(6) . . ?
O1A C19A C18A 122.8(6) . . ?
O1A C19A C20A 118.2(6) . . ?
C18A C19A C20A 119.0(6) . . ?
C21A C20A C19A 117.0(6) . . ?
C21A C20A C24A 122.9(6) . . ?
C19A C20A C24A 120.0(6) . . ?
C20A C21A C22A 124.0(6) . . ?
C23A C22A C21A 118.5(6) . . ?
C23A C22A C28A 122.4(7) . . ?
C21A C22A C28A 119.1(6) . . ?
C22A C23A C18A 122.2(7) . . ?
C20A C24A C26A 110.3(6) . . ?
C20A C24A C25A 111.0(7) . . ?
C26A C24A C25A 106.5(8) . . ?
C20A C24A C27A 109.5(7) . . ?
C26A C24A C27A 110.5(7) . . ?
C25A C24A C27A 109.0(8) . . ?
C22A C28A C29A 111.2(7) . . ?
C22A C28A C30A 112.7(7) . . ?
C29A C28A C30A 108.7(9) . . ?
C22A C28A C31A 107.0(7) . . ?
C29A C28A C31A 108.8(8) . . ?
C30A C28A C31A 108.3(9) . . ?
C1P C2P C3P 136(4) . . ?
C2P C3P C4P 137(4) . . ?
C3P C4P C5P 134(3) . . ?
Cl1S C1S Cl2S 113.5(7) . . ?
Cl4S C2S Cl3S 105.7(13) . . ?
Cl3' C2S' Cl4' 110(4) . . ?
F4 B1 F3 111.0(8) . . ?
F4 B1 F2 108.4(8) . . ?
F3 B1 F2 108.2(8) . . ?
F4 B1 F1 111.7(7) . . ?
F3 B1 F1 108.6(8) . . ?
F2 B1 F1 108.7(7) . . ?
C6P C6P C7P 124(3) 3_557 . ?
C8P C7P C6P 127(4) . . ?
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 1.875(5) . ?
Zn1 N5 1.950(6) . ?
Zn1 N5A 1.976(5) . ?
Zn1 O1A 1.997(5) . ?
O1 C19 1.325(8) . ?
C1 N5 1.347(8) . ?
C1 N2 1.356(8) . ?
C1 C18 1.453(9) . ?
N2 C3 1.379(9) . ?
C3 C4 1.355(10) . ?
C3 C6 1.484(9) . ?
C4 N5 1.390(8) . ?
C4 C12 1.481(10) . ?
C6 C7 1.391(10) . ?
C6 C11 1.395(10) . ?
C7 C8 1.406(11) . ?
C8 C9 1.373(12) . ?
C9 C10 1.380(12) . ?
C10 C11 1.398(11) . ?
C12 C17 1.381(11) . ?
C12 C13 1.408(12) . ?
C13 C14 1.378(13) . ?
C14 C15 1.417(17) . ?
C15 C16 1.344(16) . ?
C16 C17 1.390(12) . ?
C18 C23 1.408(9) . ?
C18 C19 1.429(9) . ?
C19 C20 1.440(9) . ?
C20 C21 1.392(10) . ?
C20 C24 1.533(10) . ?
C21 C22 1.395(9) . ?
C22 C23 1.385(9) . ?
C22 C28 1.540(9) . ?
C24 C26 1.533(10) . ?
C24 C25 1.542(11) . ?
C24 C27 1.548(11) . ?
C28 C29 1.522(11) . ?
C28 C30 1.532(11) . ?
C28 C31 1.541(11) . ?
O1A C19A 1.269(8) . ?
C1A N5A 1.342(8) . ?
C1A N2A 1.358(9) . ?
C1A C18A 1.453(9) . ?
N2A C3A 1.366(9) . ?
C3A C4A 1.379(9) . ?
C3A C6A 1.471(9) . ?
C4A N5A 1.383(8) . ?
C4A C12A 1.474(9) . ?
C6A C7A 1.391(10) . ?
C6A C11A 1.391(11) . ?
C7A C8A 1.391(10) . ?
C8A C9A 1.385(13) . ?
C9A C10A 1.374(14) . ?
C10A C11A 1.403(11) . ?
C12A C17A 1.377(11) . ?
C12A C13A 1.396(11) . ?
C13A C14A 1.384(12) . ?
C14A C15A 1.363(16) . ?
C15A C16A 1.394(16) . ?
C16A C17A 1.375(12) . ?
C18A C23A 1.383(9) . ?
C18A C19A 1.452(9) . ?
C19A C20A 1.459(9) . ?
C20A C21A 1.377(10) . ?
C20A C24A 1.530(10) . ?
C21A C22A 1.405(11) . ?
C22A C23A 1.383(10) . ?
C22A C28A 1.524(10) . ?
C24A C26A 1.537(12) . ?
C24A C25A 1.543(11) . ?
C24A C27A 1.549(12) . ?
C28A C29A 1.528(14) . ?
C28A C30A 1.532(13) . ?
C28A C31A 1.560(14) . ?
C1P C2P 1.33(2) . ?
C2P C3P 1.33(2) . ?
C3P C4P 1.34(2) . ?
C4P C5P 1.34(2) . ?
Cl1S C1S 1.719(12) . ?
Cl2S C1S 1.736(12) . ?
C2S Cl4S 1.69(2) . ?
C2S Cl3S 1.90(2) . ?
C2S' Cl3' 1.36(6) . ?
C2S' Cl4' 2.06(6) . ?
B1 F4 1.359(11) . ?
B1 F3 1.375(12) . ?
B1 F2 1.391(11) . ?
B1 F1 1.404(11) . ?
C6P C6P 1.41(5) 3_557 ?
C6P C7P 1.46(4) . ?
C7P C8P 1.18(5) . ?
