#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318813.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_4318813
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            'C63 H70 B N15 O2 Zn'
_chemical_formula_weight         1145.52
_chemical_name_common            Tp(CM)Zn-X*(9-Et-A)
_chemical_name_systematic
;
Hydrotrsi(3-cumyl-5-methyl-pyrazol-1-yl)borato-zinc-xanthinate-(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                 102.483(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.071(3)
_cell_length_b                   14.018(2)
_cell_length_c                   28.566(4)
_cell_measurement_temperature    296(2)
_cell_volume                     6283.3(17)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.2805
_diffrn_reflns_av_sigmaI/netI    0.3425
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            57132
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         15351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.3890
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.268
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.3133
_reflns_number_gt                3110
_reflns_number_total             15351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020279f_3.cif
_cod_data_source_block           xa2
_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_database_code               4318813
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 0.15055(6) 1.63370(7) 0.37784(3) 0.0656(4) Uani 1 1 d . . .
N10 N 0.1731(4) 1.6411(5) 0.4491(2) 0.0628(18) Uani 1 1 d . . .
N11 N 0.2508(4) 1.7232(5) 0.3763(2) 0.066(2) Uani 1 1 d . . .
N12 N 0.2243(4) 1.5165(6) 0.3769(2) 0.067(2) Uani 1 1 d . . .
N7 N 0.0415(4) 1.6462(5) 0.3356(2) 0.0597(18) Uani 1 1 d . . .
C8 C 0.0087(5) 1.6992(7) 0.2970(3) 0.077(3) Uani 1 1 d . . .
H8A H 0.0399 1.7475 0.2865 0.092 Uiso 1 1 calc R . .
N9 N -0.0724(5) 1.6786(6) 0.2742(3) 0.089(2) Uani 1 1 d . . .
C4 C -0.0900(6) 1.6043(7) 0.3003(3) 0.074(3) Uani 1 1 d . . .
C5 C -0.0259(5) 1.5836(7) 0.3378(3) 0.063(2) Uani 1 1 d . . .
C6 C -0.0248(5) 1.5039(7) 0.3678(3) 0.070(3) Uani 1 1 d . . .
O6 O 0.0315(3) 1.4766(4) 0.3998(2) 0.0746(17) Uani 1 1 d . . .
N1 N -0.1032(5) 1.4568(5) 0.3568(2) 0.075(2) Uani 1 1 d . . .
H1A H -0.1091 1.4100 0.3753 0.090 Uiso 1 1 calc R . .
C2 C -0.1725(7) 1.4756(8) 0.3202(4) 0.088(3) Uani 1 1 d . . .
O2 O -0.2373(4) 1.4261(5) 0.3136(3) 0.107(2) Uani 1 1 d . . .
N3 N -0.1657(4) 1.5532(6) 0.2924(3) 0.086(2) Uani 1 1 d . . .
H3A H -0.2081 1.5702 0.2701 0.103 Uiso 1 1 calc R . .
N13 N 0.2570(4) 1.6258(5) 0.4721(2) 0.069(2) Uani 1 1 d . . .
C10 C 0.1297(5) 1.6481(6) 0.4833(3) 0.069(2) Uani 1 1 d . . .
C11 C 0.1839(5) 1.6389(6) 0.5283(3) 0.076(3) Uani 1 1 d . . .
H11A H 0.1690 1.6423 0.5579 0.091 Uiso 1 1 calc R . .
C12 C 0.2646(5) 1.6236(7) 0.5199(3) 0.074(3) Uani 1 1 d . . .
C13 C 0.3466(5) 1.6146(8) 0.5551(3) 0.113(4) Uani 1 1 d . . .
H13A H 0.3918 1.6053 0.5384 0.170 Uiso 1 1 calc R . .
H13B H 0.3442 1.5611 0.5757 0.170 Uiso 1 1 calc R . .
H13C H 0.3571 1.6717 0.5740 0.170 Uiso 1 1 calc R . .
C14 C 0.0367(5) 1.6693(6) 0.4728(3) 0.061(2) Uani 1 1 d . . .
C15 C 0.0008(6) 1.7311(7) 0.4388(3) 0.079(3) Uani 1 1 d . . .
H15A H 0.0354 1.7638 0.4220 0.095 Uiso 1 1 calc R . .
C16 C -0.0872(6) 1.7482(7) 0.4275(4) 0.089(3) Uani 1 1 d . . .
H16A H -0.1103 1.7923 0.4039 0.107 Uiso 1 1 calc R . .
C17 C -0.1397(6) 1.6988(9) 0.4519(4) 0.093(3) Uani 1 1 d . . .
C18 C -0.1010(6) 1.6358(7) 0.4882(3) 0.086(3) Uani 1 1 d . . .
H18A H -0.1349 1.6026 0.5053 0.103 Uiso 1 1 calc R . .
C19 C -0.0154(5) 1.6218(6) 0.4991(3) 0.074(3) Uani 1 1 d . . .
H19A H 0.0088 1.5809 0.5239 0.089 Uiso 1 1 calc R . .
C20 C -0.2349(6) 1.7144(9) 0.4392(5) 0.118(4) Uani 1 1 d . . .
H20A H -0.2434 1.7702 0.4181 0.142 Uiso 1 1 calc R . .
C21 C -0.2758(7) 1.6338(10) 0.4090(6) 0.193(7) Uani 1 1 d . . .
H21A H -0.3363 1.6437 0.4005 0.289 Uiso 1 1 calc R . .
H21B H -0.2639 1.5752 0.4266 0.289 Uiso 1 1 calc R . .
H21C H -0.2537 1.6303 0.3804 0.289 Uiso 1 1 calc R . .
C22 C -0.2725(8) 1.7409(16) 0.4806(6) 0.296(14) Uani 1 1 d . . .
H22A H -0.2426 1.7950 0.4968 0.444 Uiso 1 1 calc R . .
H22B H -0.2676 1.6881 0.5025 0.444 Uiso 1 1 calc R . .
H22C H -0.3315 1.7568 0.4694 0.444 Uiso 1 1 calc R . .
N14 N 0.3253(4) 1.6939(5) 0.4080(2) 0.072(2) Uani 1 1 d . . .
C23 C 0.2754(5) 1.7964(7) 0.3529(3) 0.068(2) Uani 1 1 d . . .
C24 C 0.3604(5) 1.8147(8) 0.3668(4) 0.088(3) Uani 1 1 d . . .
H24A H 0.3912 1.8621 0.3553 0.105 Uiso 1 1 calc R . .
C25 C 0.3909(5) 1.7481(8) 0.4013(4) 0.084(3) Uani 1 1 d . . .
C26 C 0.4803(5) 1.7343(7) 0.4326(3) 0.104(4) Uani 1 1 d . . .
H26A H 0.4802 1.6803 0.4533 0.156 Uiso 1 1 calc R . .
H26B H 0.4966 1.7904 0.4516 0.156 Uiso 1 1 calc R . .
H26C H 0.5201 1.7235 0.4125 0.156 Uiso 1 1 calc R . .
C27 C 0.2129(5) 1.8511(6) 0.3182(3) 0.064(2) Uani 1 1 d . . .
C28 C 0.1403(6) 1.8877(6) 0.3297(3) 0.077(3) Uani 1 1 d . . .
H28A H 0.1293 1.8763 0.3599 0.092 Uiso 1 1 calc R . .
C29 C 0.0836(6) 1.9415(7) 0.2964(4) 0.085(3) Uani 1 1 d . . .
H29A H 0.0369 1.9691 0.3055 0.103 Uiso 1 1 calc R . .
C30 C 0.0943(6) 1.9551(7) 0.2507(4) 0.086(3) Uani 1 1 d . . .
C31 C 0.1661(7) 1.9189(8) 0.2396(4) 0.108(4) Uani 1 1 d . . .
H31A H 0.1761 1.9286 0.2090 0.130 Uiso 1 1 calc R . .
C32 C 0.2247(6) 1.8678(7) 0.2729(4) 0.091(3) Uani 1 1 d . . .
H32A H 0.2733 1.8442 0.2642 0.110 Uiso 1 1 calc R . .
C33 C 0.0274(8) 2.0142(10) 0.2149(4) 0.124(4) Uani 1 1 d . . .
H33A H -0.0039 2.0536 0.2336 0.149 Uiso 1 1 calc R . .
C34 C 0.0656(11) 2.0779(13) 0.1851(7) 0.282(13) Uani 1 1 d . . .
H34A H 0.0215 2.1122 0.1636 0.423 Uiso 1 1 calc R . .
H34B H 0.0979 2.0412 0.1669 0.423 Uiso 1 1 calc R . .
H34C H 0.1026 2.1223 0.2052 0.423 Uiso 1 1 calc R . .
C35 C -0.0333(10) 1.9441(12) 0.1874(6) 0.254(11) Uani 1 1 d . . .
H35A H -0.0772 1.9773 0.1652 0.381 Uiso 1 1 calc R . .
H35B H -0.0586 1.9075 0.2091 0.381 Uiso 1 1 calc R . .
H35C H -0.0035 1.9022 0.1701 0.381 Uiso 1 1 calc R . .
N15 N 0.2986(4) 1.5177(6) 0.4117(2) 0.071(2) Uani 1 1 d . . .
C36 C 0.2142(6) 1.4270(8) 0.3593(3) 0.070(3) Uani 1 1 d . . .
C37 C 0.2819(6) 1.3722(7) 0.3825(3) 0.083(3) Uani 1 1 d . . .
H37A H 0.2915 1.3083 0.3765 0.100 Uiso 1 1 calc R . .
C38 C 0.3323(6) 1.4288(8) 0.4157(3) 0.075(3) Uani 1 1 d . . .
C39 C 0.4158(6) 1.4069(8) 0.4489(4) 0.126(4) Uani 1 1 d . . .
H39A H 0.4354 1.4621 0.4680 0.189 Uiso 1 1 calc R . .
H39B H 0.4569 1.3898 0.4305 0.189 Uiso 1 1 calc R . .
H39C H 0.4086 1.3548 0.4695 0.189 Uiso 1 1 calc R . .
C40 C 0.1435(6) 1.4025(8) 0.3203(3) 0.078(3) Uani 1 1 d . . .
C41 C 0.1091(5) 1.4614(7) 0.2832(3) 0.075(3) Uani 1 1 d . . .
H41A H 0.1337 1.5213 0.2822 0.090 Uiso 1 1 calc R . .
C42 C 0.0421(7) 1.4387(8) 0.2481(4) 0.093(3) Uani 1 1 d . . .
H42A H 0.0226 1.4825 0.2237 0.111 Uiso 1 1 calc R . .
C43 C 0.0019(7) 1.3523(10) 0.2473(4) 0.102(4) Uani 1 1 d . . .
C44 C 0.0357(8) 1.2897(9) 0.2843(4) 0.123(4) Uani 1 1 d . . .
H44A H 0.0095 1.2309 0.2855 0.148 Uiso 1 1 calc R . .
C45 C 0.1077(8) 1.3121(10) 0.3197(4) 0.117(4) Uani 1 1 d . . .
H45A H 0.1313 1.2670 0.3426 0.141 Uiso 1 1 calc R . .
C46 C -0.0752(10) 1.3269(13) 0.2082(5) 0.182(7) Uani 1 1 d . . .
H46 H -0.0519 1.2692 0.1965 0.219 Uiso 1 1 calc R . .
C47 C -0.0907(10) 1.3744(14) 0.1679(6) 0.282(13) Uani 1 1 d . . .
H47A H -0.1389 1.3468 0.1464 0.423 Uiso 1 1 calc R . .
H47B H -0.0418 1.3715 0.1537 0.423 Uiso 1 1 calc R . .
H47C H -0.1028 1.4397 0.1740 0.423 Uiso 1 1 calc R . .
C48 C -0.1434(10) 1.2844(16) 0.2228(5) 0.271(12) Uani 1 1 d . . .
H48A H -0.1871 1.2692 0.1952 0.407 Uiso 1 1 calc R . .
H48B H -0.1657 1.3275 0.2432 0.407 Uiso 1 1 calc R . .
H48C H -0.1244 1.2270 0.2402 0.407 Uiso 1 1 calc R . .
B1 B 0.3232(6) 1.6091(9) 0.4414(4) 0.074(3) Uani 1 1 d . . .
H1 H 0.3796 1.6008 0.4624 0.089 Uiso 1 1 calc R . .
C50 C 0.3198(18) 0.924(2) 0.4843(8) 0.200(11) Uani 1 1 d . . .
H50A H 0.3352 0.9128 0.4553 0.240 Uiso 1 1 calc R . .
C51 C 0.259(2) 0.8771(11) 0.4934(8) 0.195(10) Uani 1 1 d . . .
H51A H 0.2301 0.8324 0.4717 0.235 Uiso 1 1 calc R . .
C52 C 0.2362(15) 0.8932(17) 0.5359(14) 0.215(9) Uani 1 1 d . . .
H52A H 0.1890 0.8627 0.5430 0.258 Uiso 1 1 calc R . .
C53 C 0.282(3) 0.953(2) 0.5671(9) 0.286(16) Uani 1 1 d . . .
H53A H 0.2677 0.9688 0.5959 0.343 Uiso 1 1 calc R . .
C54 C 0.349(3) 0.988(3) 0.5547(11) 0.42(3) Uani 1 1 d . . .
H54A H 0.3905 1.0152 0.5787 0.499 Uiso 1 1 calc R . .
C55 C 0.3628(16) 0.987(2) 0.5127(15) 0.29(2) Uani 1 1 d . . .
H55A H 0.4007 1.0293 0.5030 0.349 Uiso 1 1 calc R . .
C56 C 0.425(2) 1.1190(17) 0.4008(4) 0.267(14) Uani 1 1 d G . .
H56A H 0.4502 1.1078 0.4328 0.321 Uiso 1 1 calc R . .
C58 C 0.4719(7) 1.1632(14) 0.3712(13) 0.245(11) Uani 1 1 d G . .
H58A H 0.5280 1.1815 0.3835 0.294 Uiso 1 1 calc R . .
C57 C 0.4346(19) 1.1800(10) 0.3233(12) 0.248(13) Uani 1 1 d G . .
H57A H 0.4658 1.2096 0.3035 0.298 Uiso 1 1 calc R . .
C59 C 0.351(2) 1.1527(16) 0.3050(4) 0.241(13) Uani 1 1 d G . .
H59A H 0.3259 1.1639 0.2729 0.289 Uiso 1 1 calc R . .
C60 C 0.3042(7) 1.1085(12) 0.3346(12) 0.210(9) Uani 1 1 d G . .
H60A H 0.2481 1.0902 0.3223 0.252 Uiso 1 1 calc R . .
C61 C 0.3414(19) 1.0916(10) 0.3825(11) 0.249(14) Uani 1 1 d G . .
H61A H 0.3102 1.0621 0.4022 0.299 Uiso 1 1 calc R . .
N101 N -0.2233(5) 1.0730(7) 0.3004(3) 0.098(3) Uani 1 1 d . . .
C102 C -0.1656(7) 1.0064(8) 0.3146(4) 0.113(4) Uani 1 1 d . . .
H10B H -0.1784 0.9472 0.3002 0.136 Uiso 1 1 calc R . .
N103 N -0.0919(5) 1.0108(7) 0.3464(3) 0.104(3) Uani 1 1 d . . .
C104 C -0.0816(6) 1.0999(9) 0.3653(3) 0.081(3) Uani 1 1 d . . .
C105 C -0.1353(5) 1.1767(8) 0.3545(3) 0.070(3) Uani 1 1 d . . .
N106 N -0.2722(5) 1.2265(6) 0.3080(3) 0.094(3) Uani 1 1 d . . .
H10D H -0.3184 1.2129 0.2876 0.113 Uiso 1 1 calc R . .
H10E H -0.2652 1.2826 0.3204 0.113 Uiso 1 1 calc R . .
C106 C -0.2108(6) 1.1600(8) 0.3204(3) 0.080(3) Uani 1 1 d . . .
N107 N -0.1014(5) 1.2545(6) 0.3811(3) 0.085(2) Uani 1 1 d . . .
C108 C -0.0278(7) 1.2207(9) 0.4066(4) 0.105(4) Uani 1 1 d . . .
H10G H 0.0097 1.2582 0.4284 0.126 Uiso 1 1 calc R . .
N109 N -0.0121(5) 1.1306(7) 0.3988(3) 0.101(3) Uani 1 1 d . . .
C109 C 0.0626(8) 1.0704(12) 0.4231(5) 0.187(8) Uani 1 1 d . . .
H10A H 0.0398 1.0072 0.4261 0.225 Uiso 1 1 calc R . .
H10C H 0.0992 1.0648 0.4003 0.225 Uiso 1 1 calc R . .
C110 C 0.095(2) 1.082(2) 0.4497(12) 0.92(7) Uani 1 1 d . . .
H11B H 0.1451 1.0430 0.4537 1.382 Uiso 1 1 calc R . .
H11C H 0.0660 1.0693 0.4750 1.382 Uiso 1 1 calc R . .
H11D H 0.1115 1.1483 0.4508 1.382 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
N7 Zn1 N10 125.5(3) . . ?
N7 Zn1 N12 121.6(3) . . ?
N10 Zn1 N12 94.5(3) . . ?
N7 Zn1 N11 123.3(3) . . ?
N10 Zn1 N11 91.1(3) . . ?
N12 Zn1 N11 91.8(3) . . ?
C10 N10 N13 106.1(6) . . ?
C10 N10 Zn1 138.7(5) . . ?
N13 N10 Zn1 114.8(5) . . ?
C23 N11 N14 104.3(7) . . ?
C23 N11 Zn1 143.3(6) . . ?
N14 N11 Zn1 112.0(6) . . ?
C36 N12 N15 107.2(7) . . ?
C36 N12 Zn1 137.3(6) . . ?
N15 N12 Zn1 113.4(6) . . ?
C8 N7 C5 102.4(7) . . ?
C8 N7 Zn1 135.7(6) . . ?
C5 N7 Zn1 121.6(5) . . ?
N7 C8 N9 116.3(8) . . ?
C4 N9 C8 101.2(7) . . ?
N9 C4 C5 113.0(8) . . ?
N9 C4 N3 126.3(9) . . ?
C5 C4 N3 120.7(9) . . ?
C4 C5 N7 107.0(8) . . ?
C4 C5 C6 124.2(9) . . ?
N7 C5 C6 128.0(8) . . ?
O6 C6 N1 121.0(9) . . ?
O6 C6 C5 128.7(8) . . ?
N1 C6 C5 110.3(8) . . ?
C2 N1 C6 128.4(9) . . ?
O2 C2 N3 122.1(10) . . ?
O2 C2 N1 121.7(11) . . ?
N3 C2 N1 116.2(9) . . ?
C2 N3 C4 119.7(8) . . ?
C12 N13 N10 110.4(6) . . ?
C12 N13 B1 131.0(7) . . ?
N10 N13 B1 118.5(6) . . ?
N10 C10 C11 110.4(7) . . ?
N10 C10 C14 122.3(7) . . ?
C11 C10 C14 127.2(8) . . ?
C12 C11 C10 106.1(7) . . ?
N13 C12 C11 106.9(7) . . ?
N13 C12 C13 124.2(8) . . ?
C11 C12 C13 128.7(8) . . ?
C15 C14 C19 118.8(8) . . ?
C15 C14 C10 122.1(8) . . ?
C19 C14 C10 119.1(8) . . ?
C14 C15 C16 122.3(9) . . ?
C17 C16 C15 119.4(9) . . ?
C16 C17 C18 117.7(9) . . ?
C16 C17 C20 120.1(11) . . ?
C18 C17 C20 122.2(11) . . ?
C19 C18 C17 121.7(9) . . ?
C18 C19 C14 120.0(9) . . ?
C21 C20 C22 116.5(13) . . ?
C21 C20 C17 109.1(10) . . ?
C22 C20 C17 114.2(10) . . ?
C25 N14 N11 109.2(7) . . ?
C25 N14 B1 130.7(8) . . ?
N11 N14 B1 120.0(7) . . ?
N11 C23 C24 112.7(8) . . ?
N11 C23 C27 120.6(7) . . ?
C24 C23 C27 126.6(9) . . ?
C23 C24 C25 105.2(9) . . ?
N14 C25 C24 108.6(8) . . ?
N14 C25 C26 120.7(9) . . ?
C24 C25 C26 130.6(9) . . ?
C32 C27 C28 117.4(8) . . ?
C32 C27 C23 120.9(8) . . ?
C28 C27 C23 121.7(8) . . ?
C27 C28 C29 120.2(8) . . ?
C30 C29 C28 122.0(9) . . ?
C31 C30 C29 117.3(9) . . ?
C31 C30 C33 123.2(10) . . ?
C29 C30 C33 119.4(10) . . ?
C30 C31 C32 121.2(9) . . ?
C27 C32 C31 121.7(9) . . ?
C34 C33 C35 114.1(14) . . ?
C34 C33 C30 113.1(11) . . ?
C35 C33 C30 106.1(11) . . ?
C38 N15 N12 108.5(8) . . ?
C38 N15 B1 132.0(8) . . ?
N12 N15 B1 119.1(7) . . ?
N12 C36 C37 108.8(9) . . ?
N12 C36 C40 121.1(9) . . ?
C37 C36 C40 130.0(10) . . ?
C38 C37 C36 107.3(9) . . ?
N15 C38 C37 108.1(8) . . ?
N15 C38 C39 122.0(10) . . ?
C37 C38 C39 129.6(10) . . ?
C41 C40 C45 116.5(10) . . ?
C41 C40 C36 124.9(11) . . ?
C45 C40 C36 118.6(10) . . ?
C42 C41 C40 124.2(10) . . ?
C41 C42 C43 121.3(10) . . ?
C42 C43 C44 116.1(10) . . ?
C42 C43 C46 121.6(13) . . ?
C44 C43 C46 122.2(13) . . ?
C43 C44 C45 122.3(12) . . ?
C40 C45 C44 119.3(11) . . ?
C47 C46 C48 118.1(16) . . ?
C47 C46 C43 119.9(14) . . ?
C48 C46 C43 116.7(14) . . ?
N14 B1 N15 110.0(7) . . ?
N14 B1 N13 110.5(8) . . ?
N15 B1 N13 108.3(8) . . ?
C51 C50 C55 124(3) . . ?
C50 C51 C52 118(2) . . ?
C53 C52 C51 119(2) . . ?
C54 C53 C52 115(3) . . ?
C55 C54 C53 126(4) . . ?
C50 C55 C54 115(3) . . ?
C58 C56 C61 120.0 . . ?
C56 C58 C57 120.0 . . ?
C58 C57 C59 120.0 . . ?
C60 C59 C57 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C56 120.0 . . ?
C102 N101 C106 118.9(9) . . ?
N101 C102 N103 129.9(10) . . ?
C102 N103 C104 109.2(8) . . ?
N103 C104 N109 125.3(11) . . ?
N103 C104 C105 128.0(9) . . ?
N109 C104 C105 106.7(9) . . ?
N107 C105 C104 110.1(8) . . ?
N107 C105 C106 134.3(10) . . ?
C104 C105 C106 115.6(10) . . ?
N106 C106 N101 118.9(9) . . ?
N106 C106 C105 122.8(10) . . ?
N101 C106 C105 118.3(10) . . ?
C108 N107 C105 102.7(8) . . ?
N109 C108 N107 115.3(9) . . ?
C108 N109 C104 105.2(9) . . ?
C108 N109 C109 128.4(10) . . ?
C104 N109 C109 126.3(11) . . ?
C110 C109 N109 126(3) . . ?
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 N7 1.910(6) . ?
Zn1 N10 1.992(6) . ?
Zn1 N12 2.030(7) . ?
Zn1 N11 2.050(7) . ?
N10 C10 1.321(9) . ?
N10 N13 1.384(7) . ?
N11 C23 1.331(10) . ?
N11 N14 1.397(8) . ?
N12 C36 1.347(10) . ?
N12 N15 1.380(8) . ?
N7 C8 1.338(9) . ?
N7 C5 1.406(9) . ?
C8 N9 1.356(9) . ?
N9 C4 1.346(10) . ?
C4 C5 1.348(10) . ?
C4 N3 1.389(10) . ?
C5 C6 1.406(11) . ?
C6 O6 1.200(9) . ?
C6 N1 1.398(9) . ?
N1 C2 1.378(11) . ?
C2 O2 1.232(10) . ?
C2 N3 1.365(11) . ?
N13 C12 1.345(9) . ?
N13 B1 1.536(11) . ?
C10 C11 1.394(10) . ?
C10 C14 1.489(10) . ?
C11 C12 1.385(10) . ?
C12 C13 1.481(10) . ?
C14 C15 1.337(10) . ?
C14 C19 1.406(11) . ?
C15 C16 1.402(10) . ?
C16 C17 1.389(12) . ?
C17 C18 1.401(12) . ?
C17 C20 1.510(12) . ?
C18 C19 1.357(10) . ?
C20 C21 1.487(14) . ?
C20 C22 1.487(16) . ?
N14 C25 1.346(10) . ?
N14 B1 1.528(12) . ?
C23 C24 1.362(10) . ?
C23 C27 1.465(11) . ?
C24 C25 1.368(11) . ?
C25 C26 1.532(11) . ?
C27 C32 1.370(11) . ?
C27 C28 1.377(11) . ?
C28 C29 1.390(11) . ?
C29 C30 1.367(12) . ?
C30 C31 1.360(12) . ?
C30 C33 1.553(12) . ?
C31 C32 1.384(11) . ?
C33 C34 1.457(16) . ?
C33 C35 1.484(16) . ?
N15 C38 1.353(10) . ?
N15 B1 1.540(12) . ?
C36 C37 1.378(10) . ?
C36 C40 1.451(12) . ?
C37 C38 1.362(11) . ?
C38 C39 1.498(11) . ?
C40 C41 1.363(11) . ?
C40 C45 1.390(13) . ?
C41 C42 1.342(11) . ?
C42 C43 1.371(13) . ?
C43 C44 1.390(13) . ?
C43 C46 1.521(14) . ?
C44 C45 1.398(13) . ?
C46 C47 1.307(16) . ?
C46 C48 1.388(16) . ?
C50 C51 1.25(2) . ?
C50 C55 1.30(3) . ?
C51 C52 1.36(2) . ?
C52 C53 1.33(3) . ?
C53 C54 1.30(4) . ?
C54 C55 1.26(4) . ?
C56 C58 1.3900 . ?
C56 C61 1.3900 . ?
C58 C57 1.3900 . ?
C57 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
N101 C102 1.316(11) . ?
N101 C106 1.342(11) . ?
C102 N103 1.328(11) . ?
N103 C104 1.356(11) . ?
C104 N109 1.374(10) . ?
C104 C105 1.373(12) . ?
C105 N107 1.372(10) . ?
C105 C106 1.401(11) . ?
N106 C106 1.349(10) . ?
N107 C108 1.335(10) . ?
C108 N109 1.316(11) . ?
N109 C109 1.508(13) . ?
C109 C110 0.84(2) . ?
