#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318811.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_4318811
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            'C58 H72 B N17 O2 Zn'
_chemical_formula_weight         1115.51
_chemical_name_common            Tp(PM)Zn-C-(9-iBu-G)
_chemical_name_systematic
;
Hydrotrsi(3-cumyl-5methyl-pyrazol-1-yl)borato-zinc-cytosinate-9-isobutylguanine
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.272(3)
_cell_angle_beta                 86.903(4)
_cell_angle_gamma                66.340(3)
_cell_formula_units_Z            2
_cell_length_a                   13.446(3)
_cell_length_b                   14.944(3)
_cell_length_c                   17.532(4)
_cell_measurement_temperature    453(2)
_cell_volume                     3001.9(11)
_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      453(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26898
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0450
_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)+(0.0947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                10269
_reflns_number_total             13536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020279f_1.cif
_cod_data_source_block           gc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4318811
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_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 0.820457(19) 0.880877(17) 0.658987(15) 0.02693(9) Uani 1 1 d . . .
N10 N 0.69089(14) 0.85538(13) 0.63097(11) 0.0285(4) Uani 1 1 d . . .
N11 N 0.94360(14) 0.73783(13) 0.67336(11) 0.0275(4) Uani 1 1 d . . .
N12 N 0.83011(15) 0.93268(13) 0.53122(11) 0.0290(4) Uani 1 1 d . . .
N1 N 0.83789(14) 0.97107(13) 0.71268(11) 0.0284(4) Uani 1 1 d . . .
O1 O 0.81527(12) 0.83324(11) 0.80293(9) 0.0307(3) Uani 1 1 d . . .
C1 C 0.83567(16) 0.91240(15) 0.79298(13) 0.0269(4) Uani 1 1 d . . .
N2 N 0.85458(15) 0.93498(14) 0.85745(11) 0.0296(4) Uani 1 1 d . . .
C2 C 0.87771(18) 1.01960(16) 0.84104(14) 0.0309(4) Uani 1 1 d . . .
N3 N 0.89807(18) 1.04033(15) 0.90522(12) 0.0406(5) Uani 1 1 d . . .
H3A H 0.8961 1.0006 0.9542 0.049 Uiso 1 1 calc R . .
H3B H 0.9132 1.0934 0.8976 0.049 Uiso 1 1 calc R . .
C3 C 0.88063(19) 1.08340(17) 0.75992(14) 0.0339(5) Uani 1 1 d . . .
H3C H 0.8951 1.1423 0.7492 0.041 Uiso 1 1 calc R . .
C4 C 0.86151(18) 1.05553(16) 0.69799(14) 0.0316(5) Uani 1 1 d . . .
H4A H 0.8647 1.0954 0.6442 0.038 Uiso 1 1 calc R . .
N4 N 1.05668(14) 1.24691(13) 0.98958(11) 0.0295(4) Uani 1 1 d . . .
H4B H 1.1003 1.1942 1.0296 0.035 Uiso 1 1 calc R . .
C5 C 1.01259(18) 1.22564(17) 0.93119(14) 0.0325(5) Uani 1 1 d . . .
O2 O 1.03605(14) 1.13327(12) 0.93910(10) 0.0412(4) Uani 1 1 d . . .
C6 C 0.94265(19) 1.31778(18) 0.86900(14) 0.0345(5) Uani 1 1 d . . .
C7 C 0.92241(18) 1.41371(16) 0.87466(13) 0.0305(4) Uani 1 1 d . . .
N5 N 0.96809(14) 1.43307(13) 0.93085(11) 0.0289(4) Uani 1 1 d . . .
C8 C 1.03586(17) 1.34540(16) 0.98810(13) 0.0282(4) Uani 1 1 d . . .
N8 N 1.09039(15) 1.34955(14) 1.04808(12) 0.0338(4) Uani 1 1 d . . .
H8A H 1.0815 1.4092 1.0495 0.041 Uiso 1 1 calc R . .
H8B H 1.1342 1.2925 1.0850 0.041 Uiso 1 1 calc R . .
N6 N 0.87806(18) 1.33055(17) 0.80294(13) 0.0433(5) Uani 1 1 d . . .
C9 C 0.8207(2) 1.4315(2) 0.77200(16) 0.0446(6) Uani 1 1 d . . .
H9A H 0.7686 1.4635 0.7270 0.054 Uiso 1 1 calc R . .
N7 N 0.84388(16) 1.48699(15) 0.81169(12) 0.0363(4) Uani 1 1 d . . .
C10 C 0.7782(2) 1.59695(18) 0.80061(15) 0.0386(5) Uani 1 1 d . . .
H10A H 0.7348 1.6325 0.7478 0.046 Uiso 1 1 calc R . .
H10B H 0.8262 1.6310 0.8008 0.046 Uiso 1 1 calc R . .
C11 C 0.70267(19) 1.60687(17) 0.86824(16) 0.0372(5) Uani 1 1 d . . .
H11A H 0.7476 1.5824 0.9197 0.045 Uiso 1 1 calc R . .
C12 C 0.6361(2) 1.5417(2) 0.88047(18) 0.0477(6) Uani 1 1 d . . .
H12A H 0.6846 1.4692 0.8943 0.072 Uiso 1 1 calc R . .
H12B H 0.5909 1.5653 0.8308 0.072 Uiso 1 1 calc R . .
H12C H 0.5910 1.5496 0.9240 0.072 Uiso 1 1 calc R . .
C13 C 0.6275(2) 1.7227(2) 0.8471(2) 0.0558(7) Uani 1 1 d . . .
H13A H 0.6707 1.7624 0.8399 0.084 Uiso 1 1 calc R . .
H13B H 0.5827 1.7307 0.8908 0.084 Uiso 1 1 calc R . .
H13C H 0.5818 1.7477 0.7973 0.084 Uiso 1 1 calc R . .
N13 N 0.71560(14) 0.79705(13) 0.58113(11) 0.0291(4) Uani 1 1 d . . .
C20 C 0.58234(17) 0.89356(16) 0.63195(14) 0.0321(5) Uani 1 1 d . . .
C21 C 0.53757(19) 0.85873(19) 0.58457(16) 0.0416(6) Uani 1 1 d . . .
H21A H 0.4642 0.8729 0.5762 0.050 Uiso 1 1 calc R . .
C22 C 0.62305(19) 0.79926(17) 0.55260(15) 0.0362(5) Uani 1 1 d . . .
C23 C 0.6211(2) 0.7462(2) 0.49509(18) 0.0492(7) Uani 1 1 d . . .
H23A H 0.6943 0.7105 0.4840 0.074 Uiso 1 1 calc R . .
H23B H 0.5781 0.7976 0.4448 0.074 Uiso 1 1 calc R . .
H23C H 0.5897 0.6965 0.5195 0.074 Uiso 1 1 calc R . .
C24 C 0.52309(18) 0.96470(17) 0.67608(14) 0.0340(5) Uani 1 1 d . . .
C25 C 0.4207(2) 0.9721(2) 0.69971(18) 0.0468(6) Uani 1 1 d . . .
H25A H 0.3907 0.9309 0.6890 0.056 Uiso 1 1 calc R . .
C26 C 0.3623(2) 1.0405(2) 0.73919(18) 0.0509(7) Uani 1 1 d . . .
H26A H 0.2941 1.0439 0.7548 0.061 Uiso 1 1 calc R . .
C27 C 0.4033(2) 1.1033(2) 0.75572(16) 0.0449(6) Uani 1 1 d . . .
C28 C 0.5060(2) 1.0957(2) 0.73205(17) 0.0464(6) Uani 1 1 d . . .
H28A H 0.5360 1.1368 0.7429 0.056 Uiso 1 1 calc R . .
C29 C 0.5644(2) 1.02798(19) 0.69254(16) 0.0398(5) Uani 1 1 d . . .
H29A H 0.6325 1.0250 0.6768 0.048 Uiso 1 1 calc R . .
C30 C 0.3406(3) 1.1815(3) 0.7967(2) 0.0643(9) Uani 1 1 d . . .
H30A H 0.3928 1.1804 0.8343 0.077 Uiso 1 1 calc R . .
C31 C 0.2530(4) 1.1580(4) 0.8447(3) 0.1158(18) Uani 1 1 d . . .
H31A H 0.2844 1.0890 0.8860 0.174 Uiso 1 1 calc R . .
H31B H 0.1994 1.1614 0.8086 0.174 Uiso 1 1 calc R . .
H31C H 0.2190 1.2085 0.8703 0.174 Uiso 1 1 calc R . .
C32 C 0.2925(5) 1.2897(3) 0.7313(3) 0.141(2) Uani 1 1 d . . .
H32A H 0.2533 1.3401 0.7562 0.211 Uiso 1 1 calc R . .
H32B H 0.2435 1.2916 0.6924 0.211 Uiso 1 1 calc R . .
H32C H 0.3500 1.3064 0.7039 0.211 Uiso 1 1 calc R . .
N14 N 0.91958(14) 0.68914(13) 0.62803(11) 0.0286(4) Uani 1 1 d . . .
C33 C 1.02816(17) 0.66471(15) 0.72860(13) 0.0291(4) Uani 1 1 d . . .
C34 C 1.05709(19) 0.56822(17) 0.71966(15) 0.0365(5) Uani 1 1 d . . .
H34A H 1.1122 0.5044 0.7508 0.044 Uiso 1 1 calc R . .
C35 C 0.98824(19) 0.58637(16) 0.65596(15) 0.0345(5) Uani 1 1 d . . .
C36 C 0.9840(2) 0.51129(19) 0.61920(18) 0.0479(6) Uani 1 1 d . . .
H36A H 0.9268 0.5479 0.5748 0.072 Uiso 1 1 calc R . .
H36B H 0.9698 0.4563 0.6603 0.072 Uiso 1 1 calc R . .
H36C H 1.0526 0.4816 0.5989 0.072 Uiso 1 1 calc R . .
C37 C 1.08192(17) 0.69016(16) 0.78396(13) 0.0300(4) Uani 1 1 d . . .
C38 C 1.08207(18) 0.78942(17) 0.76092(14) 0.0324(5) Uani 1 1 d . . .
H38A H 1.0476 0.8400 0.7102 0.039 Uiso 1 1 calc R . .
C39 C 1.13304(19) 0.81394(18) 0.81271(14) 0.0357(5) Uani 1 1 d . . .
H39A H 1.1312 0.8810 0.7962 0.043 Uiso 1 1 calc R . .
C40 C 1.18624(18) 0.74096(18) 0.88797(14) 0.0353(5) Uani 1 1 d . . .
C41 C 1.1876(2) 0.6414(2) 0.90988(15) 0.0432(6) Uani 1 1 d . . .
H41A H 1.2241 0.5903 0.9599 0.052 Uiso 1 1 calc R . .
C42 C 1.1363(2) 0.61609(18) 0.85944(15) 0.0394(5) Uani 1 1 d . . .
H42A H 1.1383 0.5489 0.8762 0.047 Uiso 1 1 calc R . .
C43 C 1.2463(2) 0.7644(2) 0.94447(16) 0.0448(6) Uani 1 1 d . . .
H43A H 1.2343 0.7289 1.0006 0.054 Uiso 1 1 calc R . .
C44 C 1.2038(3) 0.8797(3) 0.9310(2) 0.0708(9) Uani 1 1 d . . .
H44A H 1.2448 0.8892 0.9684 0.106 Uiso 1 1 calc R . .
H44B H 1.1282 0.9051 0.9404 0.106 Uiso 1 1 calc R . .
H44C H 1.2114 0.9179 0.8757 0.106 Uiso 1 1 calc R . .
C45 C 1.3661(3) 0.7186(4) 0.9391(3) 0.0862(12) Uani 1 1 d . . .
H45A H 1.4024 0.7344 0.9750 0.129 Uiso 1 1 calc R . .
H45B H 1.3810 0.7480 0.8838 0.129 Uiso 1 1 calc R . .
H45C H 1.3921 0.6440 0.9550 0.129 Uiso 1 1 calc R . .
N15 N 0.85396(15) 0.85383(13) 0.50169(11) 0.0294(4) Uani 1 1 d . . .
C46 C 0.84022(17) 1.01318(16) 0.47084(13) 0.0287(4) Uani 1 1 d . . .
C47 C 0.87352(19) 0.98521(17) 0.40289(14) 0.0343(5) Uani 1 1 d . . .
H47A H 0.8879 1.0261 0.3534 0.041 Uiso 1 1 calc R . .
C48 C 0.88080(18) 0.88415(17) 0.42412(14) 0.0326(5) Uani 1 1 d . . .
C49 C 0.9125(2) 0.8147(2) 0.37496(16) 0.0451(6) Uani 1 1 d . . .
H49A H 0.9101 0.7487 0.4070 0.068 Uiso 1 1 calc R . .
H49B H 0.9851 0.8033 0.3600 0.068 Uiso 1 1 calc R . .
H49C H 0.8625 0.8476 0.3262 0.068 Uiso 1 1 calc R . .
C50 C 0.80887(17) 1.11422(15) 0.48163(13) 0.0286(4) Uani 1 1 d . . .
C51 C 0.71117(18) 1.15546(17) 0.51405(14) 0.0340(5) Uani 1 1 d . . .
H51A H 0.6672 1.1186 0.5291 0.041 Uiso 1 1 calc R . .
C52 C 0.67897(19) 1.25076(19) 0.52402(16) 0.0404(5) Uani 1 1 d . . .
H52A H 0.6135 1.2769 0.5457 0.048 Uiso 1 1 calc R . .
C53 C 0.7424(2) 1.30786(18) 0.50232(16) 0.0417(6) Uani 1 1 d . . .
C54 C 0.8396(2) 1.26663(18) 0.46951(16) 0.0413(6) Uani 1 1 d . . .
H54A H 0.8829 1.3041 0.4540 0.050 Uiso 1 1 calc R . .
C55 C 0.87336(19) 1.17116(17) 0.45937(14) 0.0338(5) Uani 1 1 d . . .
H55A H 0.9389 1.1451 0.4378 0.041 Uiso 1 1 calc R . .
C56 C 0.7051(3) 1.4129(2) 0.5128(2) 0.0605(8) Uani 1 1 d . . .
H56A H 0.6430 1.4136 0.5449 0.073 Uiso 1 1 calc R . .
C57 C 0.6532(5) 1.5005(3) 0.4389(3) 0.148(3) Uani 1 1 d . . .
H57A H 0.6306 1.5644 0.4494 0.223 Uiso 1 1 calc R . .
H57B H 0.5905 1.4959 0.4197 0.223 Uiso 1 1 calc R . .
H57C H 0.7035 1.5002 0.3979 0.223 Uiso 1 1 calc R . .
C58 C 0.7779(4) 1.4167(3) 0.5681(3) 0.1024(16) Uani 1 1 d . . .
H58A H 0.7484 1.4847 0.5722 0.154 Uiso 1 1 calc R . .
H58B H 0.8480 1.4036 0.5475 0.154 Uiso 1 1 calc R . .
H58C H 0.7858 1.3642 0.6213 0.154 Uiso 1 1 calc R . .
B1 B 0.8323(2) 0.75595(18) 0.55384(15) 0.0292(5) Uani 1 1 d . . .
H1 H 0.8359 0.7144 0.5204 0.035 Uiso 1 1 calc R . .
C60 C 0.6232(3) 0.9026(3) 0.9376(3) 0.0826(11) Uani 1 1 d . . .
H60A H 0.5682 0.8810 0.9647 0.124 Uiso 1 1 calc R . .
H60B H 0.6941 0.8506 0.9636 0.124 Uiso 1 1 calc R . .
H60C H 0.6177 0.9103 0.8810 0.124 Uiso 1 1 calc R . .
C61 C 0.6078(3) 1.0004(4) 0.9427(3) 0.0884(12) Uani 1 1 d . . .
N16 N 0.5926(4) 1.0817(4) 0.9488(3) 0.1216(15) Uani 1 1 d . . .
C62 C 0.3631(3) 1.6556(4) 0.7123(3) 0.0991(14) Uani 1 1 d . . .
H62A H 0.3700 1.6873 0.7496 0.149 Uiso 1 1 calc R . .
H62B H 0.3387 1.6012 0.7399 0.149 Uiso 1 1 calc R . .
H62C H 0.3110 1.7079 0.6665 0.149 Uiso 1 1 calc R . .
C63 C 0.4681(3) 1.6112(3) 0.6833(2) 0.0711(9) Uani 1 1 d . . .
N17 N 0.5501(3) 1.5770(3) 0.6624(2) 0.0944(11) Uani 1 1 d . . .
C64 C 0.6301(5) 1.2888(5) 0.8162(5) 0.140(2) Uani 1 1 d . . .
H64A H 0.6765 1.3201 0.8245 0.210 Uiso 1 1 calc R . .
H64B H 0.6314 1.2896 0.7612 0.210 Uiso 1 1 calc R . .
H64C H 0.6556 1.2177 0.8542 0.210 Uiso 1 1 calc R . .
C65 C 0.5152(11) 1.3499(8) 0.8300(8) 0.298(9) Uani 1 1 d D . .
N18 N 0.4241(10) 1.4007(8) 0.8425(11) 0.463(14) Uani 1 1 d D . .
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 134.04(7) . . ?
N1 Zn1 N11 120.56(7) . . ?
N10 Zn1 N11 99.38(7) . . ?
N1 Zn1 N12 114.32(7) . . ?
N10 Zn1 N12 84.78(7) . . ?
N11 Zn1 N12 90.48(7) . . ?
N1 Zn1 O1 60.88(6) . . ?
N10 Zn1 O1 99.38(6) . . ?
N11 Zn1 O1 91.40(6) . . ?
N12 Zn1 O1 175.10(6) . . ?
N1 Zn1 C1 31.68(7) . . ?
N10 Zn1 C1 120.38(7) . . ?
N11 Zn1 C1 106.00(7) . . ?
N12 Zn1 C1 145.87(6) . . ?
O1 Zn1 C1 29.28(5) . . ?
C20 N10 N13 106.43(17) . . ?
C20 N10 Zn1 139.37(14) . . ?
N13 N10 Zn1 112.56(13) . . ?
C33 N11 N14 107.04(16) . . ?
C33 N11 Zn1 137.74(15) . . ?
N14 N11 Zn1 112.43(12) . . ?
C46 N12 N15 106.99(17) . . ?
C46 N12 Zn1 139.62(14) . . ?
N15 N12 Zn1 111.92(12) . . ?
C4 N1 C1 117.83(18) . . ?
C4 N1 Zn1 142.43(15) . . ?
C1 N1 Zn1 99.14(12) . . ?
C1 O1 Zn1 84.78(12) . . ?
O1 C1 N2 121.47(19) . . ?
O1 C1 N1 114.92(18) . . ?
N2 C1 N1 123.60(18) . . ?
O1 C1 Zn1 65.95(11) . . ?
N2 C1 Zn1 171.26(15) . . ?
N1 C1 Zn1 49.18(10) . . ?
C1 N2 C2 117.32(18) . . ?
N3 C2 N2 116.9(2) . . ?
N3 C2 C3 121.25(19) . . ?
N2 C2 C3 121.83(19) . . ?
C4 C3 C2 117.64(19) . . ?
N1 C4 C3 121.8(2) . . ?
C8 N4 C5 125.13(19) . . ?
O2 C5 N4 119.8(2) . . ?
O2 C5 C6 128.1(2) . . ?
N4 C5 C6 112.13(18) . . ?
C7 C6 N6 111.0(2) . . ?
C7 C6 C5 118.7(2) . . ?
N6 C6 C5 130.0(2) . . ?
N5 C7 N7 126.15(19) . . ?
N5 C7 C6 128.3(2) . . ?
N7 C7 C6 105.6(2) . . ?
C8 N5 C7 112.17(18) . . ?
N5 C8 N8 120.42(18) . . ?
N5 C8 N4 123.4(2) . . ?
N8 C8 N4 116.13(19) . . ?
C9 N6 C6 103.4(2) . . ?
N6 C9 N7 114.2(2) . . ?
C7 N7 C9 105.85(19) . . ?
C7 N7 C10 127.06(19) . . ?
C9 N7 C10 125.5(2) . . ?
N7 C10 C11 111.55(18) . . ?
C12 C11 C10 112.6(2) . . ?
C12 C11 C13 110.6(2) . . ?
C10 C11 C13 108.5(2) . . ?
C22 N13 N10 109.68(18) . . ?
C22 N13 B1 128.70(18) . . ?
N10 N13 B1 120.73(16) . . ?
N10 C20 C21 109.73(19) . . ?
N10 C20 C24 122.9(2) . . ?
C21 C20 C24 127.3(2) . . ?
C22 C21 C20 106.5(2) . . ?
N13 C22 C21 107.7(2) . . ?
N13 C22 C23 123.2(2) . . ?
C21 C22 C23 129.2(2) . . ?
C29 C24 C25 117.8(2) . . ?
C29 C24 C20 122.3(2) . . ?
C25 C24 C20 119.8(2) . . ?
C24 C25 C26 120.7(2) . . ?
C27 C26 C25 121.5(2) . . ?
C26 C27 C28 117.7(2) . . ?
C26 C27 C30 123.2(3) . . ?
C28 C27 C30 119.2(3) . . ?
C29 C28 C27 121.1(2) . . ?
C24 C29 C28 121.1(2) . . ?
C31 C30 C32 110.1(4) . . ?
C31 C30 C27 114.0(3) . . ?
C32 C30 C27 108.4(3) . . ?
C35 N14 N11 109.39(17) . . ?
C35 N14 B1 131.36(18) . . ?
N11 N14 B1 119.01(16) . . ?
N11 C33 C34 109.12(19) . . ?
N11 C33 C37 122.33(18) . . ?
C34 C33 C37 128.4(2) . . ?
C35 C34 C33 106.41(19) . . ?
N14 C35 C34 108.03(19) . . ?
N14 C35 C36 122.8(2) . . ?
C34 C35 C36 129.2(2) . . ?
C42 C37 C38 117.8(2) . . ?
C42 C37 C33 121.59(19) . . ?
C38 C37 C33 120.6(2) . . ?
C39 C38 C37 120.9(2) . . ?
C40 C39 C38 121.4(2) . . ?
C39 C40 C41 117.3(2) . . ?
C39 C40 C43 122.5(2) . . ?
C41 C40 C43 120.1(2) . . ?
C42 C41 C40 121.9(2) . . ?
C41 C42 C37 120.6(2) . . ?
C45 C43 C44 111.5(3) . . ?
C45 C43 C40 110.8(2) . . ?
C44 C43 C40 113.6(2) . . ?
C48 N15 N12 109.74(17) . . ?
C48 N15 B1 131.17(17) . . ?
N12 N15 B1 118.51(16) . . ?
N12 C46 C47 109.63(18) . . ?
N12 C46 C50 119.61(18) . . ?
C47 C46 C50 130.57(19) . . ?
C48 C47 C46 105.91(19) . . ?
N15 C48 C47 107.71(19) . . ?
N15 C48 C49 122.8(2) . . ?
C47 C48 C49 129.5(2) . . ?
C51 C50 C55 118.53(19) . . ?
C51 C50 C46 119.40(18) . . ?
C55 C50 C46 122.06(19) . . ?
C52 C51 C50 120.7(2) . . ?
C53 C52 C51 121.3(2) . . ?
C52 C53 C54 117.8(2) . . ?
C52 C53 C56 120.5(3) . . ?
C54 C53 C56 121.7(2) . . ?
C55 C54 C53 121.8(2) . . ?
C54 C55 C50 119.9(2) . . ?
C57 C56 C58 120.5(3) . . ?
C57 C56 C53 113.2(3) . . ?
C58 C56 C53 114.4(3) . . ?
N14 B1 N13 111.56(17) . . ?
N14 B1 N15 108.92(17) . . ?
N13 B1 N15 107.06(16) . . ?
N16 C61 C60 177.9(5) . . ?
N17 C63 C62 178.4(4) . . ?
N18 C65 C64 177.6(16) . . ?
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 1.9833(17) . ?
Zn1 N10 2.0444(18) . ?
Zn1 N11 2.0488(17) . ?
Zn1 N12 2.1107(18) . ?
Zn1 O1 2.3726(16) . ?
Zn1 C1 2.587(2) . ?
N10 C20 1.339(3) . ?
N10 N13 1.382(2) . ?
N11 C33 1.341(3) . ?
N11 N14 1.375(2) . ?
N12 C46 1.342(3) . ?
N12 N15 1.367(2) . ?
N1 C4 1.358(3) . ?
N1 C1 1.376(3) . ?
O1 C1 1.271(2) . ?
C1 N2 1.351(3) . ?
N2 C2 1.352(3) . ?
C2 N3 1.336(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.362(3) . ?
N4 C8 1.374(3) . ?
N4 C5 1.395(3) . ?
C5 O2 1.243(3) . ?
C5 C6 1.406(3) . ?
C6 C7 1.387(3) . ?
C6 N6 1.397(3) . ?
C7 N5 1.357(3) . ?
C7 N7 1.369(3) . ?
N5 C8 1.328(3) . ?
C8 N8 1.347(3) . ?
N6 C9 1.303(3) . ?
C9 N7 1.382(3) . ?
N7 C10 1.465(3) . ?
C10 C11 1.527(3) . ?
C11 C12 1.525(3) . ?
C11 C13 1.529(3) . ?
N13 C22 1.350(3) . ?
N13 B1 1.557(3) . ?
C20 C21 1.391(3) . ?
C20 C24 1.483(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.493(3) . ?
C24 C29 1.385(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.392(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.392(4) . ?
C27 C30 1.527(4) . ?
C28 C29 1.386(3) . ?
C30 C31 1.495(5) . ?
C30 C32 1.509(6) . ?
N14 C35 1.353(3) . ?
N14 B1 1.540(3) . ?
C33 C34 1.399(3) . ?
C33 C37 1.472(3) . ?
C34 C35 1.369(3) . ?
C35 C36 1.498(3) . ?
C37 C42 1.389(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.378(3) . ?
C40 C41 1.392(3) . ?
C40 C43 1.522(3) . ?
C41 C42 1.382(4) . ?
C43 C45 1.488(4) . ?
C43 C44 1.511(4) . ?
N15 C48 1.352(3) . ?
N15 B1 1.558(3) . ?
C46 C47 1.392(3) . ?
C46 C50 1.475(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.496(3) . ?
C50 C51 1.395(3) . ?
C50 C55 1.396(3) . ?
C51 C52 1.385(3) . ?
C52 C53 1.385(4) . ?
C53 C54 1.393(4) . ?
C53 C56 1.520(3) . ?
C54 C55 1.387(3) . ?
C56 C57 1.430(5) . ?
C56 C58 1.444(5) . ?
C60 C61 1.427(6) . ?
C61 N16 1.191(5) . ?
C62 C63 1.450(6) . ?
C63 N17 1.117(5) . ?
C64 C65 1.504(15) . ?
C65 N18 1.211(15) . ?
