#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318812.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_4318812
loop_
_publ_author_name
'Dirk Badura'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6020
_journal_page_last               6027
_journal_paper_doi               10.1021/ic020279f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C66 H74 B N13 O2 Zn'
_chemical_formula_weight         1157.56
_chemical_name_common            Tp(CM)Zn-T*(9-Et-A)
_chemical_name_systematic
;
Hydrotris(3-cumyl-5-methyl-pyrazol-1yl)borato-zinc-thyminate-(9-ethyladenine)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.66(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.11(6)
_cell_length_b                   14.02(4)
_cell_length_c                   22.78(7)
_cell_measurement_temperature    226(2)
_cell_volume                     6266(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      226(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55819
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         15264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7541
_reflns_number_total             15264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020279f_2.cif
_cod_data_source_block           ta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6265(31)
_cod_database_code               4318812
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 1.154159(15) 1.04544(2) 0.385606(14) 0.03815(10) Uani 1 1 d . . .
N10 N 1.16785(11) 0.94285(14) 0.45183(10) 0.0411(5) Uani 1 1 d . . .
N11 N 1.10895(11) 0.96033(14) 0.30939(10) 0.0404(5) Uani 1 1 d . . .
N12 N 1.24618(11) 1.01781(14) 0.37657(10) 0.0399(5) Uani 1 1 d . . .
N1 N 1.14341(11) 1.17518(15) 0.41090(10) 0.0406(5) Uani 1 1 d . . .
O1 O 1.04038(10) 1.10854(13) 0.37918(9) 0.0523(5) Uani 1 1 d . . .
C1 C 1.07719(14) 1.17667(19) 0.40393(13) 0.0421(7) Uani 1 1 d . . .
N2 N 1.05375(11) 1.25487(15) 0.42553(10) 0.0461(6) Uani 1 1 d . . .
H2A H 1.0102 1.2578 0.4175 0.055 Uiso 1 1 calc R . .
C2 C 1.09265(14) 1.32868(19) 0.45859(13) 0.0439(7) Uani 1 1 d . . .
O2 O 1.06524(10) 1.39470(13) 0.47753(9) 0.0573(5) Uani 1 1 d . . .
C3 C 1.16258(14) 1.32417(18) 0.46728(13) 0.0427(7) Uani 1 1 d . . .
C4 C 1.18381(14) 1.24892(18) 0.44230(12) 0.0412(6) Uani 1 1 d . . .
H4A H 1.2299 1.2473 0.4469 0.049 Uiso 1 1 calc R . .
C5 C 1.20877(15) 1.4030(2) 0.50244(16) 0.0631(9) Uani 1 1 d . . .
H5A H 1.2547 1.3904 0.5044 0.095 Uiso 1 1 calc R . .
H5B H 1.2087 1.4068 0.5449 0.095 Uiso 1 1 calc R . .
H5C H 1.1929 1.4630 0.4808 0.095 Uiso 1 1 calc R . .
N3 N 0.79448(14) 1.44586(18) 0.37724(13) 0.0639(7) Uani 1 1 d . . .
C6 C 0.74147(18) 1.3998(3) 0.33705(19) 0.0744(10) Uani 1 1 d . . .
H6A H 0.6995 1.4306 0.3286 0.089 Uiso 1 1 calc R . .
N4 N 0.73690(13) 1.3176(2) 0.30643(13) 0.0689(8) Uani 1 1 d . . .
C7 C 0.79900(16) 1.2803(2) 0.32080(14) 0.0510(7) Uani 1 1 d . . .
C8 C 0.85875(14) 1.31960(19) 0.36105(13) 0.0442(7) Uani 1 1 d . . .
C9 C 0.85551(16) 1.4054(2) 0.39103(14) 0.0495(7) Uani 1 1 d . . .
N5 N 0.90988(13) 1.44797(17) 0.43253(12) 0.0615(7) Uani 1 1 d . . .
H5D H 0.9053 1.5012 0.4502 0.074 Uiso 1 1 calc R . .
H5E H 0.9500 1.4226 0.4421 0.074 Uiso 1 1 calc R . .
N6 N 0.91246(12) 1.26014(16) 0.36567(11) 0.0497(6) Uani 1 1 d . . .
C10 C 0.88381(16) 1.1888(2) 0.32814(14) 0.0539(8) Uani 1 1 d . . .
H10A H 0.9086 1.1369 0.3216 0.065 Uiso 1 1 calc R . .
N7 N 0.81570(13) 1.19662(17) 0.29983(12) 0.0543(6) Uani 1 1 d . . .
C11 C 0.76900(18) 1.1277(2) 0.25721(16) 0.0732(10) Uani 1 1 d . . .
H11A H 0.7915 1.0974 0.2313 0.088 Uiso 1 1 calc R . .
H11B H 0.7287 1.1615 0.2288 0.088 Uiso 1 1 calc R . .
C12 C 0.7471(2) 1.0529(3) 0.2916(2) 0.1080(15) Uani 1 1 d . . .
H12A H 0.7163 1.0090 0.2616 0.162 Uiso 1 1 calc R . .
H12B H 0.7239 1.0824 0.3167 0.162 Uiso 1 1 calc R . .
H12C H 0.7867 1.0183 0.3192 0.162 Uiso 1 1 calc R . .
N13 N 1.18586(11) 0.85613(15) 0.43395(10) 0.0423(5) Uani 1 1 d . . .
C13 C 1.15097(13) 0.92665(19) 0.50243(13) 0.0436(7) Uani 1 1 d . . .
C14 C 1.15751(16) 0.8306(2) 0.51703(14) 0.0559(8) Uani 1 1 d . . .
H14A H 1.1487 0.8004 0.5501 0.067 Uiso 1 1 calc R . .
C15 C 1.17944(15) 0.78795(19) 0.47348(14) 0.0523(8) Uani 1 1 d . . .
C16 C 1.1950(2) 0.6852(2) 0.46677(17) 0.0778(11) Uani 1 1 d . . .
H16A H 1.2089 0.6779 0.4309 0.117 Uiso 1 1 calc R . .
H16B H 1.1546 0.6470 0.4602 0.117 Uiso 1 1 calc R . .
H16C H 1.2315 0.6641 0.5049 0.117 Uiso 1 1 calc R . .
C17 C 1.13039(13) 1.00270(19) 0.53617(12) 0.0408(6) Uani 1 1 d . . .
C18 C 1.07758(14) 0.9883(2) 0.55758(13) 0.0478(7) Uani 1 1 d . . .
H18A H 1.0546 0.9295 0.5499 0.057 Uiso 1 1 calc R . .
C19 C 1.05810(14) 1.0581(2) 0.58978(14) 0.0549(8) Uani 1 1 d . . .
H19A H 1.0219 1.0461 0.6035 0.066 Uiso 1 1 calc R . .
C20 C 1.09062(14) 1.1456(2) 0.60249(13) 0.0483(7) Uani 1 1 d . . .
C21 C 1.14444(14) 1.1595(2) 0.58229(13) 0.0489(7) Uani 1 1 d . . .
H21A H 1.1681 1.2178 0.5910 0.059 Uiso 1 1 calc R . .
C22 C 1.16399(14) 1.0892(2) 0.54953(13) 0.0459(7) Uani 1 1 d . . .
H22A H 1.2005 1.1006 0.5363 0.055 Uiso 1 1 calc R . .
C23 C 1.06757(16) 1.2248(2) 0.63555(15) 0.0615(9) Uani 1 1 d . . .
H23A H 1.1028 1.2753 0.6461 0.074 Uiso 1 1 calc R . .
C24 C 1.0618(2) 1.1934(3) 0.69668(19) 0.1095(15) Uani 1 1 d . . .
H24A H 1.1046 1.1655 0.7239 0.164 Uiso 1 1 calc R . .
H24B H 1.0257 1.1464 0.6879 0.164 Uiso 1 1 calc R . .
H24C H 1.0512 1.2481 0.7175 0.164 Uiso 1 1 calc R . .
C25 C 1.0030(3) 1.2679(3) 0.5919(2) 0.139(2) Uani 1 1 d . . .
H25A H 1.0089 1.2885 0.5536 0.208 Uiso 1 1 calc R . .
H25B H 0.9913 1.3223 0.6122 0.208 Uiso 1 1 calc R . .
H25C H 0.9668 1.2209 0.5815 0.208 Uiso 1 1 calc R . .
N14 N 1.13943(11) 0.87267(14) 0.31535(10) 0.0400(5) Uani 1 1 d . . .
C26 C 1.05637(14) 0.95948(19) 0.25445(13) 0.0442(6) Uani 1 1 d . . .
C27 C 1.05316(15) 0.8711(2) 0.22558(14) 0.0528(8) Uani 1 1 d . . .
H27A H 1.0210 0.8518 0.1864 0.063 Uiso 1 1 calc R . .
C28 C 1.10530(15) 0.81823(19) 0.26482(14) 0.0458(7) Uani 1 1 d . . .
C29 C 1.12481(17) 0.7179(2) 0.25726(15) 0.0630(9) Uani 1 1 d . . .
H29A H 1.1646 0.7000 0.2936 0.095 Uiso 1 1 calc R . .
H29B H 1.1352 0.7129 0.2193 0.095 Uiso 1 1 calc R . .
H29C H 1.0873 0.6756 0.2539 0.095 Uiso 1 1 calc R . .
C30 C 1.01171(15) 1.0421(2) 0.22945(13) 0.0490(7) Uani 1 1 d . . .
C31 C 1.03541(18) 1.1342(2) 0.23784(15) 0.0668(9) Uani 1 1 d . . .
H31A H 1.0814 1.1459 0.2624 0.080 Uiso 1 1 calc R . .
C32 C 0.9932(2) 1.2093(3) 0.21097(17) 0.0849(12) Uani 1 1 d . . .
H32A H 1.0107 1.2716 0.2185 0.102 Uiso 1 1 calc R . .
C33 C 0.9267(3) 1.1962(3) 0.17379(18) 0.0866(13) Uani 1 1 d . . .
C34 C 0.90227(19) 1.1035(3) 0.16615(16) 0.0801(11) Uani 1 1 d . . .
H34A H 0.8561 1.0922 0.1419 0.096 Uiso 1 1 calc R . .
C35 C 0.94419(16) 1.0273(2) 0.19333(15) 0.0623(9) Uani 1 1 d . . .
H35A H 0.9265 0.9650 0.1871 0.075 Uiso 1 1 calc R . .
C36 C 0.8817(3) 1.2806(4) 0.1414(2) 0.151(3) Uani 1 1 d . . .
C37 C 0.8717(3) 1.2892(3) 0.0770(2) 0.1264(18) Uani 1 1 d . . .
H37A H 0.8448 1.3457 0.0597 0.190 Uiso 1 1 calc R . .
H37B H 0.8479 1.2333 0.0544 0.190 Uiso 1 1 calc R . .
H37C H 0.9155 1.2946 0.0726 0.190 Uiso 1 1 calc R . .
C38 C 0.8468(2) 1.3232(3) 0.1742(2) 0.135(2) Uani 1 1 d . . .
H38A H 0.8219 1.3778 0.1506 0.203 Uiso 1 1 calc R . .
H38B H 0.8786 1.3442 0.2149 0.203 Uiso 1 1 calc R . .
H38C H 0.8150 1.2779 0.1803 0.203 Uiso 1 1 calc R . .
N15 N 1.25890(11) 0.92173(14) 0.37654(10) 0.0403(5) Uani 1 1 d . . .
C39 C 1.30086(13) 1.06269(18) 0.37485(12) 0.0409(6) Uani 1 1 d . . .
C40 C 1.34918(14) 0.9966(2) 0.37475(14) 0.0498(7) Uani 1 1 d . . .
H40A H 1.3927 1.0095 0.3743 0.060 Uiso 1 1 calc R . .
C41 C 1.32139(14) 0.9084(2) 0.37538(13) 0.0463(7) Uani 1 1 d . . .
C42 C 1.35091(16) 0.8115(2) 0.37496(17) 0.0670(9) Uani 1 1 d . . .
H42A H 1.3183 0.7632 0.3756 0.101 Uiso 1 1 calc R . .
H42B H 1.3924 0.8043 0.4119 0.101 Uiso 1 1 calc R . .
H42C H 1.3613 0.8042 0.3371 0.101 Uiso 1 1 calc R . .
C43 C 1.30259(14) 1.16751(18) 0.37015(13) 0.0404(6) Uani 1 1 d . . .
C44 C 1.35888(14) 1.2185(2) 0.40600(14) 0.0513(7) Uani 1 1 d . . .
H44A H 1.3965 1.1863 0.4351 0.062 Uiso 1 1 calc R . .
C45 C 1.36143(16) 1.3157(2) 0.40026(14) 0.0563(8) Uani 1 1 d . . .
H45A H 1.4009 1.3487 0.4255 0.068 Uiso 1 1 calc R . .
C46 C 1.30849(16) 1.36552(19) 0.35909(14) 0.0485(7) Uani 1 1 d . . .
C47 C 1.25148(15) 1.31518(19) 0.32321(14) 0.0492(7) Uani 1 1 d . . .
H47A H 1.2139 1.3479 0.2946 0.059 Uiso 1 1 calc R . .
C48 C 1.24859(14) 1.21716(19) 0.32848(13) 0.0449(7) Uani 1 1 d . . .
H48A H 1.2092 1.1841 0.3033 0.054 Uiso 1 1 calc R . .
C49 C 1.31289(19) 1.4732(2) 0.35406(16) 0.0656(9) Uani 1 1 d . . .
H49A H 1.3621 1.4881 0.3733 0.079 Uiso 1 1 calc R . .
C50 C 1.2912(3) 1.5096(2) 0.28939(19) 0.1083(16) Uani 1 1 d . . .
H50A H 1.3139 1.4741 0.2663 0.162 Uiso 1 1 calc R . .
H50B H 1.3031 1.5766 0.2903 0.162 Uiso 1 1 calc R . .
H50C H 1.2422 1.5023 0.2687 0.162 Uiso 1 1 calc R . .
C51 C 1.2819(3) 1.5226(3) 0.3941(2) 0.1191(17) Uani 1 1 d . . .
H51A H 1.3000 1.4962 0.4364 0.179 Uiso 1 1 calc R . .
H51B H 1.2329 1.5141 0.3765 0.179 Uiso 1 1 calc R . .
H51C H 1.2926 1.5901 0.3958 0.179 Uiso 1 1 calc R . .
B1 B 1.20292(16) 0.8494(2) 0.37351(15) 0.0419(8) Uani 1 1 d . . .
H1 H 1.2187 0.7841 0.3695 0.050 Uiso 1 1 calc R . .
C52 C 1.0656(3) 0.4639(3) 0.2496(2) 0.1043(14) Uani 1 1 d . . .
H52A H 1.1010 0.4429 0.2370 0.125 Uiso 1 1 calc R . .
C53 C 1.0692(3) 0.4488(3) 0.3102(2) 0.1117(15) Uani 1 1 d . . .
H53A H 1.1070 0.4167 0.3390 0.134 Uiso 1 1 calc R . .
C54 C 1.0192(3) 0.4794(4) 0.3290(2) 0.1227(18) Uani 1 1 d . . .
H54A H 1.0220 0.4685 0.3706 0.147 Uiso 1 1 calc R . .
C55 C 0.9652(3) 0.5256(4) 0.2879(3) 0.1203(17) Uani 1 1 d . . .
H55A H 0.9303 0.5478 0.3007 0.144 Uiso 1 1 calc R . .
C56 C 0.9613(3) 0.5403(3) 0.2263(3) 0.1114(16) Uani 1 1 d . . .
H56A H 0.9238 0.5723 0.1970 0.134 Uiso 1 1 calc R . .
C57 C 1.0125(3) 0.5078(4) 0.2091(2) 0.1035(15) Uani 1 1 d . . .
H57A H 1.0098 0.5170 0.1674 0.124 Uiso 1 1 calc R . .
C58 C 1.4480(3) 0.7962(4) 0.5741(3) 0.1169(17) Uani 1 1 d . . .
H58A H 1.4864 0.7579 0.5798 0.140 Uiso 1 1 calc R . .
C59 C 1.4416(3) 0.8804(4) 0.5446(2) 0.1084(15) Uani 1 1 d . . .
H59A H 1.4749 0.9014 0.5293 0.130 Uiso 1 1 calc R . .
C60 C 1.3847(3) 0.9357(3) 0.5372(2) 0.1120(17) Uani 1 1 d . . .
H60A H 1.3794 0.9958 0.5177 0.134 Uiso 1 1 calc R . .
C61 C 1.3364(3) 0.9022(4) 0.5584(2) 0.1111(17) Uani 1 1 d . . .
H61A H 1.2970 0.9386 0.5520 0.133 Uiso 1 1 calc R . .
C62 C 1.3443(2) 0.8176(4) 0.5885(2) 0.1145(16) Uani 1 1 d . . .
H62A H 1.3114 0.7957 0.6040 0.137 Uiso 1 1 calc R . .
C63 C 1.3995(3) 0.7654(4) 0.5959(3) 0.1251(18) Uani 1 1 d . . .
H63A H 1.4051 0.7061 0.6165 0.150 Uiso 1 1 calc R . .
C64 C 0.9597(3) 0.9731(5) 0.0313(3) 0.1101(16) Uani 1 1 d . . .
H64A H 0.9313 0.9534 0.0526 0.132 Uiso 1 1 calc R . .
C65 C 0.9953(3) 1.0524(5) 0.0488(2) 0.1060(15) Uani 1 1 d . . .
H65A H 0.9925 1.0890 0.0823 0.127 Uiso 1 1 calc R . .
C66 C 1.0365(3) 1.0811(4) 0.0174(3) 0.1118(16) Uani 1 1 d . . .
H66A H 1.0621 1.1376 0.0293 0.134 Uiso 1 1 calc R . .
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'
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
N1 Zn1 N10 116.3(2) . . ?
N1 Zn1 N11 137.11(11) . . ?
N10 Zn1 N11 96.5(2) . . ?
N1 Zn1 N12 114.95(9) . . ?
N10 Zn1 N12 93.45(12) . . ?
N11 Zn1 N12 88.12(16) . . ?
N1 Zn1 C1 30.61(11) . . ?
N10 Zn1 C1 108.05(18) . . ?
N11 Zn1 C1 115.49(17) . . ?
N12 Zn1 C1 145.02(11) . . ?
C13 N10 N13 107.1(2) . . ?
C13 N10 Zn1 138.4(2) . . ?
N13 N10 Zn1 112.6(2) . . ?
C26 N11 N14 106.5(2) . . ?
C26 N11 Zn1 140.8(2) . . ?
N14 N11 Zn1 112.7(2) . . ?
C39 N12 N15 107.0(2) . . ?
C39 N12 Zn1 140.8(2) . . ?
N15 N12 Zn1 112.06(15) . . ?
C1 N1 C4 118.1(2) . . ?
C1 N1 Zn1 102.06(17) . . ?
C4 N1 Zn1 138.2(2) . . ?
O1 C1 N1 119.7(3) . . ?
O1 C1 N2 122.5(3) . . ?
N1 C1 N2 117.9(3) . . ?
O1 C1 Zn1 72.7(3) . . ?
N1 C1 Zn1 47.33(16) . . ?
N2 C1 Zn1 163.8(2) . . ?
C2 N2 C1 125.7(3) . . ?
O2 C2 N2 119.5(3) . . ?
O2 C2 C3 125.2(3) . . ?
N2 C2 C3 115.3(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C5 123.4(3) . . ?
C2 C3 C5 118.8(3) . . ?
C3 C4 N1 124.9(3) . . ?
C6 N3 C9 116.9(3) . . ?
N3 C6 N4 131.6(3) . . ?
C6 N4 C7 109.6(3) . . ?
N4 C7 N7 127.6(3) . . ?
N4 C7 C8 125.7(3) . . ?
N7 C7 C8 106.7(3) . . ?
C7 C8 N6 109.6(3) . . ?
C7 C8 C9 118.3(3) . . ?
N6 C8 C9 132.1(3) . . ?
N5 C9 N3 118.8(3) . . ?
N5 C9 C8 123.3(3) . . ?
N3 C9 C8 117.9(3) . . ?
C10 N6 C8 104.0(3) . . ?
N6 C10 N7 113.9(3) . . ?
C10 N7 C7 105.7(3) . . ?
C10 N7 C11 127.1(3) . . ?
C7 N7 C11 127.1(3) . . ?
N7 C11 C12 112.4(4) . . ?
C15 N13 N10 108.6(3) . . ?
C15 N13 B1 131.4(3) . . ?
N10 N13 B1 119.7(2) . . ?
N10 C13 C14 109.6(2) . . ?
N10 C13 C17 123.2(3) . . ?
C14 C13 C17 127.1(3) . . ?
C15 C14 C13 106.2(3) . . ?
N13 C15 C14 108.4(3) . . ?
N13 C15 C16 122.1(3) . . ?
C14 C15 C16 129.5(3) . . ?
C22 C17 C18 117.7(3) . . ?
C22 C17 C13 121.7(3) . . ?
C18 C17 C13 120.6(3) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 C20 121.3(3) . . ?
C19 C20 C21 117.3(3) . . ?
C19 C20 C23 121.8(3) . . ?
C21 C20 C23 120.9(3) . . ?
C22 C21 C20 121.4(3) . . ?
C17 C22 C21 120.8(3) . . ?
C25 C23 C24 111.7(4) . . ?
C25 C23 C20 110.3(3) . . ?
C24 C23 C20 113.3(3) . . ?
C28 N14 N11 109.9(3) . . ?
C28 N14 B1 129.8(3) . . ?
N11 N14 B1 120.3(2) . . ?
N11 C26 C27 109.3(3) . . ?
N11 C26 C30 123.4(3) . . ?
C27 C26 C30 127.3(3) . . ?
C28 C27 C26 106.8(3) . . ?
N14 C28 C27 107.6(3) . . ?
N14 C28 C29 123.3(3) . . ?
C27 C28 C29 129.1(3) . . ?
C31 C30 C35 118.0(3) . . ?
C31 C30 C26 122.6(3) . . ?
C35 C30 C26 119.3(3) . . ?
C32 C31 C30 121.1(4) . . ?
C33 C32 C31 121.9(4) . . ?
C32 C33 C34 117.1(3) . . ?
C32 C33 C36 120.9(5) . . ?
C34 C33 C36 122.0(5) . . ?
C35 C34 C33 121.5(4) . . ?
C34 C35 C30 120.3(4) . . ?
C38 C36 C37 128.9(4) . . ?
C38 C36 C33 116.1(4) . . ?
C37 C36 C33 113.4(4) . . ?
C41 N15 N12 109.3(2) . . ?
C41 N15 B1 130.7(3) . . ?
N12 N15 B1 119.9(3) . . ?
N12 C39 C40 109.5(3) . . ?
N12 C39 C43 121.3(2) . . ?
C40 C39 C43 129.1(3) . . ?
C41 C40 C39 106.6(3) . . ?
N15 C41 C40 107.6(3) . . ?
N15 C41 C42 122.8(3) . . ?
C40 C41 C42 129.6(3) . . ?
C44 C43 C48 117.7(3) . . ?
C44 C43 C39 121.1(3) . . ?
C48 C43 C39 121.2(3) . . ?
C45 C44 C43 121.2(3) . . ?
C46 C45 C44 121.7(3) . . ?
C45 C46 C47 117.6(3) . . ?
C45 C46 C49 120.4(3) . . ?
C47 C46 C49 122.0(3) . . ?
C46 C47 C48 121.0(3) . . ?
C43 C48 C47 120.8(3) . . ?
C50 C49 C51 114.4(4) . . ?
C50 C49 C46 114.7(3) . . ?
C51 C49 C46 111.5(3) . . ?
N14 B1 N15 108.1(3) . . ?
N14 B1 N13 109.9(3) . . ?
N15 B1 N13 110.3(2) . . ?
C57 C52 C53 119.7(5) . . ?
C54 C53 C52 120.8(5) . . ?
C53 C54 C55 119.6(5) . . ?
C54 C55 C56 119.6(5) . . ?
C57 C56 C55 119.0(5) . . ?
C52 C57 C56 121.3(5) . . ?
C59 C58 C63 120.8(5) . . ?
C58 C59 C60 118.5(5) . . ?
C61 C60 C59 119.4(5) . . ?
C62 C61 C60 121.0(5) . . ?
C63 C62 C61 119.0(6) . . ?
C62 C63 C58 121.3(6) . . ?
C65 C64 C66 120.9(5) . 3_775 ?
C64 C65 C66 119.3(5) . . ?
C65 C66 C64 119.7(5) . 3_775 ?
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 N1 1.946(5) . ?
Zn1 N10 2.026(5) . ?
Zn1 N11 2.031(5) . ?
Zn1 N12 2.064(6) . ?
Zn1 C1 2.588(6) . ?
N10 C13 1.346(5) . ?
N10 N13 1.379(4) . ?
N11 C26 1.332(4) . ?
N11 N14 1.370(4) . ?
N12 C39 1.328(4) . ?
N12 N15 1.373(5) . ?
N1 C1 1.347(5) . ?
N1 C4 1.363(4) . ?
O1 C1 1.229(4) . ?
C1 N2 1.367(4) . ?
N2 C2 1.362(4) . ?
C2 O2 1.250(4) . ?
C2 C3 1.417(6) . ?
C3 C4 1.351(4) . ?
C3 C5 1.496(5) . ?
N3 C6 1.323(5) . ?
N3 C9 1.335(5) . ?
C6 N4 1.331(5) . ?
N4 C7 1.335(5) . ?
C7 N7 1.361(5) . ?
C7 C8 1.372(5) . ?
C8 N6 1.380(4) . ?
C8 C9 1.397(5) . ?
C9 N5 1.329(4) . ?
N6 C10 1.309(4) . ?
C10 N7 1.346(5) . ?
N7 C11 1.463(4) . ?
C11 C12 1.482(5) . ?
N13 C15 1.354(4) . ?
N13 B1 1.549(5) . ?
C13 C14 1.382(5) . ?
C13 C17 1.471(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.497(5) . ?
C17 C22 1.381(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.373(4) . ?
C19 C20 1.383(5) . ?
C20 C21 1.388(5) . ?
C20 C23 1.518(5) . ?
C21 C22 1.388(4) . ?
C23 C25 1.486(6) . ?
C23 C24 1.508(6) . ?
N14 C28 1.347(4) . ?
N14 B1 1.532(5) . ?
C26 C27 1.393(5) . ?
C26 C30 1.469(5) . ?
C27 C28 1.354(4) . ?
C28 C29 1.493(5) . ?
C30 C31 1.371(5) . ?
C30 C35 1.373(5) . ?
C31 C32 1.369(5) . ?
C32 C33 1.357(6) . ?
C33 C34 1.386(6) . ?
C33 C36 1.526(6) . ?
C34 C35 1.379(5) . ?
C36 C38 1.366(6) . ?
C36 C37 1.408(7) . ?
N15 C41 1.342(5) . ?
N15 B1 1.539(5) . ?
C39 C40 1.378(4) . ?
C39 C43 1.475(5) . ?
C40 C41 1.371(5) . ?
C41 C42 1.495(5) . ?
C43 C44 1.369(4) . ?
C43 C48 1.373(4) . ?
C44 C45 1.372(5) . ?
C45 C46 1.357(5) . ?
C46 C47 1.374(5) . ?
C46 C49 1.519(6) . ?
C47 C48 1.382(5) . ?
C49 C50 1.464(6) . ?
C49 C51 1.477(5) . ?
C52 C57 1.312(6) . ?
C52 C53 1.371(7) . ?
C53 C54 1.347(7) . ?
C54 C55 1.344(6) . ?
C55 C56 1.391(8) . ?
C56 C57 1.356(7) . ?
C58 C59 1.340(7) . ?
C58 C63 1.362(7) . ?
C59 C60 1.387(7) . ?
C60 C61 1.362(7) . ?
C61 C62 1.349(7) . ?
C62 C63 1.334(7) . ?
C64 C65 1.319(7) . ?
C64 C66 1.371(7) 3_775 ?
C65 C66 1.375(7) . ?
C66 C64 1.371(7) 3_775 ?
