#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/71/4117175.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_4117175
loop_
_publ_author_name
'Michael Ruf'
'Karl Weis'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Zn-O2H3-Zn: a Coordination Mode of the Hydrolytic Zinc-Aqua Function and
 a Possible Structural Motif for Oligozinc Enzymes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9288
_journal_page_last               9294
_journal_paper_doi               10.1021/ja960629v
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        Methanol
_chemical_formula_sum            'C57 H66 B2 Cl N18 O9.5 Zn2'
_chemical_formula_weight         1343.09
_chemical_melting_point          185
_chemical_name_systematic
;
Bis[Hydrotris(3-(3'-pyridyl)-5-methyl-pyrazole-1-yl)borato-zinc-hydroxide]
hydroperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom; difmap H(11), H(21)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.570(7)
_cell_angle_beta                 105.190(8)
_cell_angle_gamma                113.430(7)
_cell_formula_units_Z            2
_cell_length_a                   15.068(1)
_cell_length_b                   15.601(1)
_cell_length_c                   17.734(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10.4
_cell_volume                     3515.1(5)
_computing_cell_refinement       'NONIUS EXPRESS'
_computing_data_collection       'NONIUS EXPRESS'
_computing_data_reduction        'CADFOR, CADSEX (E. Keller 1976, 1981)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12703
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 'Icr every 3600 s, OCR every 200 refl.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      1.24
_exptl_crystal_density_method    floating
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_hydrogen_treatment    'Riding Model; Least square H(11), H(21)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_obs          0.0678
_refine_ls_shift/esd_max         -0.164
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0989P)²+11.1393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2651
_refine_ls_wR_factor_obs         0.1699
_reflns_number_observed          5881
_reflns_number_total             12262
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja960629v_2.cif
_cod_data_source_block           w23[ref.no:3b]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+11.1393P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+11.1393P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3515.1(4)
_cod_original_formula_sum        'C57 H66 B2 Cl N18 O9.50 Zn2'
_cod_database_code               4117175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.01694(8) 0.28345(7) 0.09050(6) 0.0559(3) Uani 1 d .
N1 N 0.0952(6) 0.2661(5) -0.0028(4) 0.058(2) Uani 1 d .
N2 N -0.0875(5) 0.2931(5) -0.0008(4) 0.054(2) Uani 1 d .
N3 N -0.0508(5) 0.1335(5) 0.0607(4) 0.054(2) Uani 1 d .
O1 O 0.1320(5) 0.3777(5) 0.1819(3) 0.0570(15) Uani 1 d .
H11 H 0.1665(49) 0.4335(48) 0.1929(43) 0.066(32) Uiso 1 d .
H1 H 0.1775(49) 0.3763(48) 0.2494(43) 0.099 Uiso 1 d R
N4 N 0.0209(6) 0.2006(5) -0.0769(4) 0.061(2) Uani 1 d .
C1 C 0.0639(9) 0.2007(7) -0.1350(5) 0.068(3) Uani 1 d .
C2 C 0.1657(9) 0.2652(8) -0.0994(6) 0.072(3) Uani 1 d .
H2 H 0.2144(9) 0.2803(8) -0.1246(6) 0.087 Uiso 1 d R
C3 C 0.1835(7) 0.3059(7) -0.0166(5) 0.062(2) Uani 1 d .
C4 C 0.0011(9) 0.1375(8) -0.2224(6) 0.091(3) Uani 1 d .
H4A H -0.0416(9) 0.1639(8) -0.2486(6) 0.137 Uiso 1 d R
H4B H -0.0420(9) 0.0726(8) -0.2228(6) 0.137 Uiso 1 d R
H4C H 0.0460(9) 0.1349(8) -0.2513(6) 0.137 Uiso 1 d R
C5 C 0.2810(7) 0.3826(7) 0.0457(6) 0.068(2) Uani 1 d .
C6 C 0.3129(8) 0.3819(8) 0.1250(6) 0.074(3) Uani 1 d .
H6 H 0.2704(8) 0.3299(8) 0.1387(6) 0.089 Uiso 1 d R
N7 N 0.4027(7) 0.4505(8) 0.1842(5) 0.090(3) Uani 1 d .
C7 C 0.4636(9) 0.5235(10) 0.1627(9) 0.110(4) Uani 1 d .
H7 H 0.5271(9) 0.5713(10) 0.2015(9) 0.133 Uiso 1 d R
C8 C 0.4381(10) 0.5298(10) 0.0845(10) 0.118(5) Uani 1 d .
H8 H 0.4810(10) 0.5833(10) 0.0725(10) 0.141 Uiso 1 d R
C9 C 0.3459(9) 0.4586(9) 0.0250(7) 0.091(3) Uani 1 d .
H9 H 0.3290(9) 0.4606(9) -0.0288(7) 0.109 Uiso 1 d R
N5 N -0.1375(5) 0.2143(5) -0.0706(4) 0.060(2) Uani 1 d .
C10 C -0.2259(7) 0.2140(8) -0.1157(6) 0.074(3) Uani 1 d .
C11 C -0.2322(8) 0.2918(8) -0.0747(6) 0.083(3) Uani 1 d .
H11B H -0.2844(8) 0.3096(8) -0.0914(6) 0.099 Uiso 1 d R
C12 C -0.1452(7) 0.3402(6) -0.0032(5) 0.057(2) Uani 1 d .
C13 C -0.2982(9) 0.1383(9) -0.1972(7) 0.119(5) Uani 1 d .
H13A H -0.3551(9) 0.1514(9) -0.2188(7) 0.179 Uiso 1 d R
H13B H -0.3239(9) 0.0744(9) -0.1903(7) 0.179 Uiso 1 d R
H13C H -0.2620(9) 0.1409(9) -0.2345(7) 0.179 Uiso 1 d R
C14 C -0.1105(7) 0.4298(7) 0.0635(5) 0.057(2) Uani 1 d .
C15 C -0.1831(9) 0.4445(9) 0.0896(7) 0.087(3) Uani 1 d .
H15 H -0.2519(9) 0.3968(9) 0.0645(7) 0.105 Uiso 1 d R
N8 N -0.1628(10) 0.5227(9) 0.1493(7) 0.109(3) Uani 1 d .
C16 C -0.0646(12) 0.5894(10) 0.1840(7) 0.095(4) Uani 1 d .
H16 H -0.0481(12) 0.6461(10) 0.2234(7) 0.114 Uiso 1 d R
C17 C 0.0151(10) 0.5810(8) 0.1640(6) 0.083(3) Uani 1 d .
H17 H 0.0837(10) 0.6276(8) 0.1929(6) 0.099 Uiso 1 d R
C18 C -0.0095(8) 0.4993(7) 0.1020(6) 0.070(3) Uani 1 d .
H18 H 0.0410(8) 0.4934(7) 0.0840(6) 0.084 Uiso 1 d R
N6 N -0.0960(5) 0.0854(5) -0.0219(4) 0.054(2) Uani 1 d .
C19 C -0.1431(7) -0.0126(6) -0.0341(5) 0.064(2) Uani 1 d .
C20 C -0.1303(7) -0.0293(7) 0.0405(5) 0.069(3) Uani 1 d .
H20 H -0.1534(7) -0.0896(7) 0.0502(5) 0.082 Uiso 1 d R
C21 C -0.0740(6) 0.0626(6) 0.0985(5) 0.055(2) Uani 1 d .
C22 C -0.1973(9) -0.0860(7) -0.1191(6) 0.091(3) Uani 1 d .
H22A H -0.1571(9) -0.0638(7) -0.1522(6) 0.136 Uiso 1 d R
H22B H -0.2652(9) -0.0925(7) -0.1439(6) 0.136 Uiso 1 d R
H22C H -0.2028(9) -0.1482(7) -0.1151(6) 0.136 Uiso 1 d R
C23 C -0.0455(6) 0.0853(6) 0.1881(5) 0.055(2) Uani 1 d .
C24 C 0.0430(6) 0.1688(6) 0.2429(5) 0.052(2) Uani 1 d .
H24 H 0.0883(6) 0.2094(6) 0.2225(5) 0.063 Uiso 1 d R
N9 N 0.0651(5) 0.1948(5) 0.3246(4) 0.054(2) Uani 1 d .
C25 C 0.0019(7) 0.1341(7) 0.3535(6) 0.067(2) Uani 1 d .
H25 H 0.0193(7) 0.1496(7) 0.4100(6) 0.080 Uiso 1 d R
C26 C -0.0849(8) 0.0497(8) 0.3036(6) 0.080(3) Uani 1 d .
H26 H -0.1273(8) 0.0092(8) 0.3260(6) 0.096 Uiso 1 d R
C27 C -0.1092(7) 0.0256(7) 0.2206(6) 0.071(3) Uani 1 d .
H27 H -0.1695(7) -0.0302(7) 0.1861(6) 0.085 Uiso 1 d R
B1 B -0.0919(9) 0.1433(8) -0.0848(6) 0.063(3) Uani 1 d .
H1A H -0.1319(9) 0.0969(8) -0.1401(6) 0.075 Uiso 1 d R
Zn2 Zn 0.16702(7) 0.35111(7) 0.40103(5) 0.0509(3) Uani 1 d .
N10 N 0.2280(5) 0.3174(5) 0.5012(4) 0.050(2) Uani 1 d .
N11 N 0.2494(5) 0.5142(5) 0.4785(4) 0.052(2) Uani 1 d .
N12 N 0.0446(5) 0.3561(5) 0.4279(4) 0.051(2) Uani 1 d .
O2 O 0.2233(5) 0.3742(4) 0.3170(3) 0.0534(15) Uani 1 d .
H21 H 0.2840(62) 0.3975(58) 0.3316(49) 0.049(26) Uiso 1 d .
N13 N 0.2111(5) 0.3520(5) 0.5701(4) 0.052(2) Uani 1 d .
C28 C 0.2327(7) 0.3059(7) 0.6259(5) 0.064(2) Uani 1 d .
C29 C 0.2635(7) 0.2427(7) 0.5931(5) 0.060(2) Uani 1 d .
H29 H 0.2820(7) 0.2009(7) 0.6171(5) 0.072 Uiso 1 d R
C30 C 0.2600(6) 0.2506(6) 0.5156(5) 0.053(2) Uani 1 d .
C31 C 0.2239(9) 0.3280(9) 0.7086(6) 0.093(4) Uani 1 d .
H31A H 0.1540(9) 0.3144(9) 0.7016(6) 0.140 Uiso 1 d R
H31B H 0.2697(9) 0.3957(9) 0.7386(6) 0.140 Uiso 1 d R
H31C H 0.2425(9) 0.2879(9) 0.7382(6) 0.140 Uiso 1 d R
C32 C 0.2854(6) 0.2005(6) 0.4541(5) 0.057(2) Uani 1 d .
C33 C 0.2693(9) 0.1059(8) 0.4480(8) 0.094(3) Uani 1 d .
H33 H 0.2410(9) 0.0761(8) 0.4831(8) 0.112 Uiso 1 d R
N16 N 0.2914(10) 0.0534(8) 0.3946(9) 0.125(4) Uani 1 d .
C34 C 0.3331(11) 0.0976(12) 0.3456(9) 0.112(4) Uani 1 d .
H34 H 0.3511(11) 0.0646(12) 0.3084(9) 0.135 Uiso 1 d R
C35 C 0.3506(8) 0.1889(9) 0.3471(6) 0.078(3) Uani 1 d .
H35 H 0.3790(8) 0.2176(9) 0.3115(6) 0.094 Uiso 1 d R
C36 C 0.3282(6) 0.2411(7) 0.4012(5) 0.058(2) Uani 1 d .
H36 H 0.3421(6) 0.3052(7) 0.4028(5) 0.069 Uiso 1 d R
N14 N 0.2500(5) 0.5187(5) 0.5567(4) 0.055(2) Uani 1 d .
C37 C 0.3206(7) 0.6097(8) 0.6089(6) 0.067(2) Uani 1 d .
C38 C 0.3628(7) 0.6642(7) 0.5630(6) 0.067(3) Uani 1 d .
H38 H 0.4109(7) 0.7302(7) 0.5823(6) 0.080 Uiso 1 d R
C39 C 0.3176(6) 0.6029(6) 0.4821(5) 0.054(2) Uani 1 d .
C40 C 0.3432(9) 0.6386(9) 0.6998(6) 0.095(4) Uani 1 d .
H40A H 0.3754(9) 0.7087(9) 0.7208(6) 0.143 Uiso 1 d R
H40B H 0.3883(9) 0.6152(9) 0.7275(6) 0.143 Uiso 1 d R
H40C H 0.2789(9) 0.6109(9) 0.7086(6) 0.143 Uiso 1 d R
C41 C 0.3354(6) 0.6263(6) 0.4095(5) 0.056(2) Uani 1 d .
C42 C 0.2578(7) 0.5807(6) 0.3322(5) 0.058(2) Uani 1 d .
H42 H 0.1926(7) 0.5360(6) 0.3284(5) 0.069 Uiso 1 d R
N17 N 0.2703(6) 0.5965(6) 0.2628(5) 0.074(2) Uani 1 d .
C43 C 0.3646(9) 0.6628(8) 0.2703(7) 0.081(3) Uani 1 d .
H43 H 0.3762(9) 0.6717(8) 0.2227(7) 0.097 Uiso 1 d R
C44 C 0.4451(9) 0.7168(8) 0.3443(8) 0.094(4) Uani 1 d .
H44 H 0.5078(9) 0.7650(8) 0.3468(8) 0.113 Uiso 1 d R
C45 C 0.4294(7) 0.6969(7) 0.4146(6) 0.076(3) Uani 1 d .
H45 H 0.4823(7) 0.7325(7) 0.4655(6) 0.091 Uiso 1 d R
N15 N 0.0649(5) 0.3913(5) 0.5100(4) 0.052(2) Uani 1 d .
C46 C -0.0228(7) 0.3833(7) 0.5213(5) 0.059(2) Uani 1 d .
C47 C -0.1011(7) 0.3418(7) 0.4452(5) 0.065(2) Uani 1 d .
H47 H -0.1700(7) 0.3274(7) 0.4339(5) 0.078 Uiso 1 d R
C48 C -0.0561(6) 0.3268(6) 0.3894(5) 0.054(2) Uani 1 d .
C49 C -0.0288(8) 0.4143(8) 0.6039(6) 0.080(3) Uani 1 d .
H49A H 0.0101(8) 0.4842(8) 0.6270(6) 0.120 Uiso 1 d R
H49B H 0.0001(8) 0.3841(8) 0.6391(6) 0.120 Uiso 1 d R
H49C H -0.0996(8) 0.3939(8) 0.5987(6) 0.120 Uiso 1 d R
C50 C -0.1061(6) 0.2847(6) 0.2994(5) 0.053(2) Uani 1 d .
C51 C -0.0518(6) 0.3144(6) 0.2486(5) 0.054(2) Uani 1 d .
H51 H 0.0162(6) 0.3639(6) 0.2726(5) 0.065 Uiso 1 d R
N18 N -0.0915(5) 0.2760(5) 0.1666(4) 0.057(2) Uani 1 d .
C52 C -0.1913(7) 0.2085(7) 0.1335(6) 0.071(3) Uani 1 d .
H52 H -0.2211(7) 0.1830(7) 0.0767(6) 0.086 Uiso 1 d R
C53 C -0.2514(7) 0.1758(8) 0.1795(7) 0.084(3) Uani 1 d .
H53 H -0.3201(7) 0.1283(8) 0.1536(7) 0.101 Uiso 1 d R
C54 C -0.2085(7) 0.2145(8) 0.2626(6) 0.073(3) Uani 1 d .
H54 H -0.2480(7) 0.1927(8) 0.2943(6) 0.088 Uiso 1 d R
B2 B 0.1757(7) 0.4320(8) 0.5744(6) 0.053(2) Uani 1 d .
H2A H 0.1750(7) 0.4538(8) 0.6292(6) 0.064 Uiso 1 d R
Cl Cl 0.3973(3) 0.1622(3) 0.8127(3) 0.1315(14) Uani 1 d .
O3 O 0.4975(9) 0.2169(11) 0.8381(11) 0.239(7) Uani 1 d .
O4 O 0.3728(11) 0.0829(13) 0.8350(13) 0.291(11) Uani 1 d .
O5 O 0.3464(16) 0.2056(18) 0.8417(18) 0.345(14) Uani 1 d .
O6 O 0.3520(20) 0.1339(21) 0.7332(13) 0.378(17) Uani 1 d .
O7 O 0.4255(5) 0.4397(6) 0.3391(5) 0.099(2) Uani 1 d .
H7A H 0.4144(5) 0.4452(6) 0.2617(5) 0.149 Uiso 1 d R
C55 C 0.5194(8) 0.5109(9) 0.3963(7) 0.096(4) Uani 1 d .
H55A H 0.5690(8) 0.5329(9) 0.3701(7) 0.143 Uiso 1 d R
H55B H 0.5436(8) 0.4841(9) 0.4374(7) 0.143 Uiso 1 d R
H55C H 0.5113(8) 0.5653(9) 0.4216(7) 0.143 Uiso 1 d R
O8 O 0.1951(15) 0.8535(14) 0.3869(12) 0.129(6) Uiso 0.50 d P
H8A H 0.2108(15) 0.9105(14) 0.4155(12) 0.194 Uiso 0.50 d PR
C56 C 0.2703(28) 0.8381(25) 0.4154(21) 0.162(13) Uiso 0.50 d P
H56A H 0.2717(28) 0.7930(25) 0.3723(21) 0.243 Uiso 0.50 d PR
H56B H 0.2574(28) 0.8082(25) 0.4572(21) 0.243 Uiso 0.50 d PR
H56C H 0.3360(28) 0.8964(25) 0.4387(21) 0.243 Uiso 0.50 d PR
C57 C -0.4159(29) 0.0534(28) 0.3346(23) 0.183(15) Uiso 0.50 d P
H57D H -0.4573(29) 0.0243(28) 0.3651(23) 0.275 Uiso 0.50 d PR
H57E H -0.4099(29) 0.0036(28) 0.2996(23) 0.275 Uiso 0.50 d PR
H57F H -0.3480(29) 0.1022(28) 0.3719(23) 0.275 Uiso 0.50 d PR
O9 O -0.4688(23) 0.0974(23) 0.2756(19) 0.228(12) Uiso 0.50 d P
H9A H -0.4703(23) 0.1530(23) 0.3067(19) 0.342 Uiso 0.50 d PR
H9B H -0.5038(23) 0.0859(23) 0.1983(19) 0.342 Uiso 0.50 d PR
O10 O -0.5418(25) 0.0811(26) 0.1244(20) 0.225(12) Uiso 0.50 d P
C58 C -0.5808(31) 0.0033(30) 0.0671(24) 0.188(16) Uiso 0.50 d P
H58A H -0.6539(31) -0.0202(30) 0.0548(24) 0.282 Uiso 0.50 d PR
H58B H -0.5618(31) -0.0456(30) 0.0811(24) 0.282 Uiso 0.50 d PR
H58C H -0.5645(31) 0.0163(30) 0.0201(24) 0.282 Uiso 0.50 d PR
C59 C -0.0234(27) 0.0879(27) 0.5512(21) 0.161(13) Uiso 0.50 d P
H59A H -0.0191(27) 0.0351(27) 0.5186(21) 0.241 Uiso 0.50 d PR
H59B H -0.0398(27) 0.0709(27) 0.5972(21) 0.241 Uiso 0.50 d PR
H59C H 0.0420(27) 0.1462(27) 0.5706(21) 0.241 Uiso 0.50 d PR
O11 O -0.0541(24) 0.1412(22) 0.5421(18) 0.212(12) Uiso 0.50 d P
H11A H -0.1197(24) 0.1315(22) 0.5456(18) 0.317 Uiso 0.50 d PR
O12 O 0.5011(25) 0.7372(23) 0.9411(20) 0.247(14) Uiso 0.50 d P
H12B H 0.5609(25) 0.7927(23) 0.9426(20) 0.370 Uiso 0.50 d PR
H12A H 0.5132(25) 0.7482(23) 0.9986(20) 0.370 Uiso 0.50 d PR
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'
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
O1 Zn1 N2 132.7(3) y
O1 Zn1 N3 129.2(3) y
N2 Zn1 N3 97.8(3) y
O1 Zn1 N1 100.8(3) y
N2 Zn1 N1 86.0(3) y
N3 Zn1 N1 85.8(3) y
O1 Zn1 N18 90.0(3) y
N2 Zn1 N18 87.7(2) y
N3 Zn1 N18 86.3(3) y
N1 Zn1 N18 169.1(2) y
O1 Zn1 O2 26.3(2) y
N2 Zn1 O2 154.3(2) y
N3 Zn1 O2 103.8(2) y
N1 Zn1 O2 109.1(2) y
N18 Zn1 O2 80.1(2) y
O1 Zn1 Zn2 40.7(2) y
N2 Zn1 Zn2 144.7(2) y
N3 Zn1 Zn2 96.2(2) y
N1 Zn1 Zn2 127.3(2) y
N18 Zn1 Zn2 61.1(2) y
O2 Zn1 Zn2 19.69(9) y
C3 N1 N4 105.9(7) y
C3 N1 Zn1 143.4(6) y
N4 N1 Zn1 109.6(5) y
C12 N2 N5 107.4(6) y
C12 N2 Zn1 133.9(5) y
N5 N2 Zn1 114.6(5) y
C21 N3 N6 106.0(6) y
C21 N3 Zn1 139.1(6) y
N6 N3 Zn1 114.5(5) y
H11 O1 H1 92.0(60) y
H11 O1 Zn1 133.8(57) y
H1 O1 Zn1 134.1(30) y
H11 O1 O2 92.2(57) y
H1 O1 O2 0.3(32) y
Zn1 O1 O2 133.9(3) y
H11 O1 N17 12.5(54) y
H1 O1 N17 81.1(30) y
Zn1 O1 N17 143.7(3) y
O2 O1 N17 81.3(3) y
H11 O1 Zn2 100.2(55) y
H1 O1 Zn2 23.4(30) y
Zn1 O1 Zn2 121.0(2) y
O2 O1 Zn2 23.5(2) y
N17 O1 Zn2 87.8(2) y
C1 N4 N1 110.0(7) y
C1 N4 B1 129.5(8) y
N1 N4 B1 120.5(7) y
C2 C1 N4 108.0(8) y
C2 C1 C4 130.0(9) y
N4 C1 C4 122.0(10) y
C1 C2 C3 106.4(9) y
N1 C3 C2 109.7(9) y
N1 C3 C5 123.5(8) y
C2 C3 C5 126.8(9) y
C6 C5 C9 117.6(10) y
C6 C5 C3 122.4(9) y
C9 C5 C3 120.0(9) y
N7 C6 C5 124.4(10) y
C7 N7 C6 116.8(10) y
C7 N7 H7A 126.7(10) y
C6 N7 H7A 115.8(9) y
C7 N7 O7 126.8(8) y
C6 N7 O7 115.7(7) y
H7A N7 O7 0.2(3) y
N7 C7 C8 122.8(12) y
C7 C8 C9 119.3(12) y
C8 C9 C5 119.1(11) y
C10 N5 N2 108.5(7) y
C10 N5 B1 131.6(7) y
N2 N5 B1 120.0(6) y
C11 C10 N5 108.2(8) y
C11 C10 C13 129.5(9) y
N5 C10 C13 122.3(9) y
C10 C11 C12 106.9(8) y
N2 C12 C11 109.0(8) y
N2 C12 C14 120.2(7) y
C11 C12 C14 130.8(8) y
C18 C14 C15 117.5(9) y
C18 C14 C12 123.6(8) y
C15 C14 C12 118.9(9) y
N8 C15 C14 125.4(11) y
C16 N8 C15 115.5(11) y
N8 C16 C17 124.0(11) y
C18 C17 C16 118.4(11) y
C14 C18 C17 119.2(10) y
C19 N6 N3 109.3(7) y
C19 N6 B1 130.0(7) y
N3 N6 B1 120.7(7) y
N6 C19 C20 108.9(7) y
N6 C19 C22 122.0(8) y
C20 C19 C22 129.0(9) y
C19 C20 C21 105.7(8) y
N3 C21 C20 110.0(7) y
N3 C21 C23 122.7(7) y
C20 C21 C23 127.2(8) y
C27 C23 C24 117.2(8) y
C27 C23 C21 120.3(8) y
C24 C23 C21 122.5(8) y
N9 C24 C23 123.1(8) y
C25 N9 C24 117.5(8) y
C25 N9 Zn2 119.1(6) y
C24 N9 Zn2 120.2(5) y
N9 C25 C26 122.5(9) y
C27 C26 C25 119.7(9) y
C26 C27 C23 119.9(9) y
N4 B1 N5 109.8(8) y
N4 B1 N6 108.9(7) y
N5 B1 N6 111.3(7) y
O2 Zn2 N10 126.0(3) y
O2 Zn2 N12 136.4(3) y
N10 Zn2 N12 97.5(2) y
O2 Zn2 N9 89.2(3) y
N10 Zn2 N9 94.1(3) y
N12 Zn2 N9 89.9(3) y
O2 Zn2 N11 95.0(2) y
N10 Zn2 N11 89.6(2) y
N12 Zn2 N11 81.8(3) y
N9 Zn2 N11 171.3(2) y
O2 Zn2 O1 30.6(2) y
N10 Zn2 O1 154.7(2) y
N12 Zn2 O1 106.9(2) y
N9 Zn2 O1 79.6(2) y
N11 Zn2 O1 100.3(2) y
O2 Zn2 Zn1 44.5(2) y
N10 Zn2 Zn1 152.2(2) y
N12 Zn2 Zn1 98.0(2) y
N9 Zn2 Zn1 63.0(2) y
N11 Zn2 Zn1 115.4(2) y
O1 Zn2 Zn1 18.26(9) y
C30 N10 N13 106.6(6) y
C30 N10 Zn2 136.3(5) y
N13 N10 Zn2 114.8(5) y
C39 N11 N14 106.9(7) y
C39 N11 Zn2 142.0(6) y
N14 N11 Zn2 108.2(5) y
C48 N12 N15 106.4(6) y
C48 N12 Zn2 138.7(6) y
N15 N12 Zn2 114.5(4) y
H21 O2 H1 117.0(67) y
H21 O2 Zn2 115.2(59) y
H1 O2 Zn2 125.8(30) y
H21 O2 O1 117.0(60) y
H1 O2 O1 0.3(31) y
Zn2 O2 O1 125.9(3) y
H21 O2 O7 10.2(59) y
H1 O2 O7 108.9(30) y
Zn2 O2 O7 124.5(3) y
O1 O2 O7 108.8(3) y
H21 O2 Zn1 128.8(59) y
H1 O2 Zn1 20.0(31) y
Zn2 O2 Zn1 115.9(2) y
O1 O2 Zn1 19.8(2) y
O7 O2 Zn1 119.1(2) y
C28 N13 N10 109.1(7) y
C28 N13 B2 131.0(7) y
N10 N13 B2 119.9(6) y
C29 C28 N13 107.9(7) y
C29 C28 C31 129.4(8) y
N13 C28 C31 122.7(9) y
C28 C29 C30 107.1(8) y
N10 C30 C29 109.3(7) y
N10 C30 C32 120.3(7) y
C29 C30 C32 130.5(8) y
C36 C32 C33 115.4(9) y
C36 C32 C30 125.0(8) y
C33 C32 C30 119.6(9) y
N16 C33 C32 124.6(12) y
C34 N16 C33 116.7(11) y
N16 C34 C35 122.6(12) y
C34 C35 C36 120.2(12) y
C35 C36 C32 120.6(9) y
C37 N14 N11 109.8(7) y
C37 N14 B2 128.9(8) y
N11 N14 B2 121.2(7) y
N14 C37 C38 107.0(8) y
N14 C37 C40 123.6(10) y
C38 C37 C40 129.4(9) y
C37 C38 C39 107.1(8) y
N11 C39 C38 109.1(8) y
N11 C39 C41 122.2(8) y
C38 C39 C41 128.6(8) y
C45 C41 C42 116.6(8) y
C45 C41 C39 121.5(8) y
C42 C41 C39 121.9(8) y
N17 C42 C41 124.7(8) y
C43 N17 C42 116.5(8) y
C43 N17 H11 134.7(17) y
C42 N17 H11 90.7(19) y
C43 N17 O1 136.9(7) y
C42 N17 O1 86.5(5) y
H11 N17 O1 4.2(19) y
N17 C43 C44 123.7(10) y
C43 C44 C45 117.9(10) y
C41 C45 C44 120.4(9) y
C46 N15 N12 109.6(6) y
C46 N15 B2 129.5(7) y
N12 N15 B2 120.9(6) y
N15 C46 C47 107.5(7) y
N15 C46 C49 123.8(8) y
C47 C46 C49 128.7(8) y
C48 C47 C46 106.2(7) y
N12 C48 C47 110.3(7) y
N12 C48 C50 121.7(7) y
C47 C48 C50 128.0(7) y
C54 C50 C51 117.4(8) y
C54 C50 C48 121.3(8) y
C51 C50 C48 121.2(7) y
N18 C51 C50 124.1(8) y
C52 N18 C51 116.4(8) y
C52 N18 Zn1 119.2(6) y
C51 N18 Zn1 121.1(5) y
N18 C52 C53 123.2(9) y
C54 C53 C52 119.1(9) y
C53 C54 C50 119.7(9) y
N14 B2 N13 109.5(7) y
N14 B2 N15 109.0(7) y
N13 B2 N15 110.2(7) y
O6 Cl O4 106.6(15) y
O6 Cl O3 113.3(15) y
O4 Cl O3 112.2(10) y
O6 Cl O5 104.8(15) y
O4 Cl O5 104.5(15) y
O3 Cl O5 114.6(13) y
H7A O7 C55 112.5(6) y
H7A O7 H21 99.0(24) y
C55 O7 H21 133.4(25) y
H7A O7 O2 95.4(2) y
C55 O7 O2 137.4(7) y
H21 O7 O2 4.2(24) y
H7A O7 N7 0.2(3) y
C55 O7 N7 112.7(7) y
H21 O7 N7 98.9(24) y
O2 O7 N7 95.2(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 1.872(6) y
Zn1 N2 2.014(6) y
Zn1 N3 2.049(7) y
Zn1 N1 2.308(7) y
Zn1 N18 2.358(7) y
Zn1 O2 3.984(6) y
Zn1 Zn2 5.1183(13) y
N1 C3 1.335(11) y
N1 N4 1.378(9) y
N2 C12 1.342(10) y
N2 N5 1.372(9) y
N3 C21 1.362(10) y
N3 N6 1.371(8) y
O1 H11 0.77(6) y
O1 H1 1.22(8) y
O1 O2 2.451(8) y
O1 N17 3.034(11) y
O1 Zn2 3.896(5) y
N4 C1 1.354(11) y
N4 B1 1.528(13) y
C1 C2 1.348(13) y
C1 C4 1.500(13) y
C2 C3 1.407(12) y
C3 C5 1.457(13) y
C5 C6 1.365(12) y
C5 C9 1.381(13) y
C6 N7 1.346(12) y
N7 C7 1.334(14) y
N7 H7A 1.359(11) y
N7 O7 2.719(11) y
C7 C8 1.37(2) y
C8 C9 1.38(2) y
N5 C10 1.361(10) y
N5 B1 1.537(12) y
C10 C11 1.358(13) y
C10 C13 1.501(12) y
C11 C12 1.385(12) y
C12 C14 1.472(12) y
C14 C18 1.362(12) y
C14 C15 1.375(13) y
C15 N8 1.344(13) y
N8 C16 1.318(15) y
C16 C17 1.39(2) y
C17 C18 1.383(13) y
N6 C19 1.354(10) y
N6 B1 1.546(12) y
C19 C20 1.369(12) y
C19 C22 1.513(12) y
C20 C21 1.385(11) y
C21 C23 1.473(11) y
C23 C27 1.370(11) y
C23 C24 1.393(11) y
C24 N9 1.349(10) y
N9 C25 1.329(10) y
N9 Zn2 2.230(7) y
C25 C26 1.366(12) y
C26 C27 1.365(12) y
Zn2 O2 1.916(6) y
Zn2 N10 2.028(6) y
Zn2 N12 2.049(6) y
Zn2 N11 2.310(7) y
N10 C30 1.343(9) y
N10 N13 1.380(8) y
N11 C39 1.334(10) y
N11 N14 1.374(9) y
N12 C48 1.334(9) y
N12 N15 1.373(8) y
O2 H21 0.78(8) y
O2 O7 2.691(9) y
N13 C28 1.361(10) y
N13 B2 1.538(11) y
C28 C29 1.356(12) y
C28 C31 1.502(12) y
C29 C30 1.390(11) y
C30 C32 1.457(12) y
C32 C36 1.373(12) y
C32 C33 1.377(13) y
C33 N16 1.343(14) y
N16 C34 1.33(2) y
C34 C35 1.34(2) y
C35 C36 1.352(12) y
N14 C37 1.360(11) y
N14 B2 1.519(12) y
C37 C38 1.365(13) y
C37 C40 1.504(13) y
C38 C39 1.397(12) y
C39 C41 1.455(12) y
C41 C45 1.373(12) y
C41 C42 1.389(11) y
C42 N17 1.340(11) y
N17 C43 1.339(12) y
C43 C44 1.374(14) y
C44 C45 1.390(14) y
N15 C46 1.348(10) y
N15 B2 1.552(11) y
C46 C47 1.378(12) y
C46 C49 1.503(11) y
C47 C48 1.376(11) y
C48 C50 1.474(11) y
C50 C54 1.378(11) y
C50 C51 1.385(11) y
C51 N18 1.342(10) y
N18 C52 1.337(11) y
C52 C53 1.379(13) y
C53 C54 1.361(13) y
Cl O6 1.30(2) y
Cl O4 1.304(12) y
Cl O3 1.304(11) y
Cl O5 1.35(2) y
O7 H7A 1.36 y
O7 C55 1.374(11) y
O8 C56 1.25(3) y
C57 O9 1.56(4) y
O10 C58 1.25(4) y
C59 O11 1.11(4) y
