#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016207.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_7016207
loop_
_publ_author_name
'Kumar, Mukesh'
'Papish, Elizabeth T.'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Zinc complexes of Ttz(R,Me) with O and S donors reveal differences
 between Tp and Ttz ligands: acid stability and binding to H or an
 additional metal (Ttz(R,Me) =
 tris(3-R-5-methyl-1,2,4-triazolyl)borate; R = Ph, tBu).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7517
_journal_page_last               7533
_journal_paper_doi               10.1039/c1dt10429b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C66 H58 B2 N20 O6 Zn2, C7 H8'
_chemical_formula_sum            'C73 H66 B2 N20 O6 Zn2'
_chemical_formula_weight         1471.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0768(17)
_cell_length_b                   19.0144(13)
_cell_length_c                   29.281(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.39
_cell_volume                     13961.8(16)
_computing_cell_refinement       'Apex2 v2008.2-4'
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            140364
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         17337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+12.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                13729
_reflns_number_total             17337
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10429b.txt
_cod_data_source_block           09mz289_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        13961.9(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7016207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
B1 B 0.82299(8) 0.68981(11) 0.42037(7) 0.0197(4) Uani 1 1 d . . .
H1 H 0.7903 0.6643 0.4282 0.024 Uiso 1 1 calc R . .
B2 B 0.95993(8) 0.87932(11) 0.17957(7) 0.0188(4) Uani 1 1 d . . .
H2 H 0.9878 0.9110 0.1909 0.023 Uiso 1 1 calc R . .
C1 C 0.82078(8) 0.78932(10) 0.50983(6) 0.0231(4) Uani 1 1 d . . .
H1A H 0.8287 0.8253 0.4879 0.035 Uiso 1 1 calc R . .
H1B H 0.8263 0.8074 0.5401 0.035 Uiso 1 1 calc R . .
H1C H 0.7843 0.7749 0.5065 0.035 Uiso 1 1 calc R . .
C2 C 0.85647(7) 0.72787(9) 0.50217(6) 0.0189(3) Uani 1 1 d . . .
C3 C 0.91456(7) 0.64639(9) 0.51044(6) 0.0190(3) Uani 1 1 d . . .
C4 C 0.95739(7) 0.60272(10) 0.53083(6) 0.0203(4) Uani 1 1 d . . .
C5 C 1.00587(8) 0.63374(11) 0.54209(6) 0.0247(4) Uani 1 1 d . . .
H5 H 1.0112 0.6813 0.5363 0.030 Uiso 1 1 calc R . .
C6 C 1.04639(8) 0.59411(12) 0.56190(7) 0.0302(4) Uani 1 1 d . . .
H6 H 1.0791 0.6148 0.5687 0.036 Uiso 1 1 calc R . .
C7 C 1.03777(9) 0.52423(12) 0.57134(7) 0.0319(5) Uani 1 1 d . . .
H7 H 1.0643 0.4979 0.5855 0.038 Uiso 1 1 calc R . .
C8 C 0.98994(9) 0.49291(11) 0.55990(7) 0.0298(4) Uani 1 1 d . . .
H8 H 0.9845 0.4456 0.5664 0.036 Uiso 1 1 calc R . .
C9 C 0.94985(8) 0.53146(10) 0.53869(6) 0.0243(4) Uani 1 1 d . . .
H9 H 0.9183 0.5097 0.5299 0.029 Uiso 1 1 calc R . .
C10 C 0.70932(8) 0.76573(12) 0.42003(7) 0.0295(4) Uani 1 1 d . . .
H10A H 0.7096 0.7506 0.4513 0.044 Uiso 1 1 calc R . .
H10B H 0.7039 0.7259 0.4005 0.044 Uiso 1 1 calc R . .
H10C H 0.6810 0.7990 0.4155 0.044 Uiso 1 1 calc R . .
C11 C 0.76137(8) 0.79946(10) 0.40881(6) 0.0233(4) Uani 1 1 d . . .
C12 C 0.82013(8) 0.87558(10) 0.39382(6) 0.0225(4) Uani 1 1 d . . .
C13 C 0.84624(8) 0.94403(10) 0.38729(6) 0.0250(4) Uani 1 1 d . . .
C14 C 0.81586(9) 1.00144(11) 0.37325(7) 0.0327(5) Uani 1 1 d . . .
H14 H 0.7802 0.9953 0.3656 0.039 Uiso 1 1 calc R . .
C15 C 0.83858(11) 1.06763(12) 0.37062(8) 0.0393(5) Uani 1 1 d . . .
H15 H 0.8180 1.1057 0.3613 0.047 Uiso 1 1 calc R . .
C16 C 0.89134(11) 1.07759(12) 0.38161(8) 0.0395(5) Uani 1 1 d . . .
H16 H 0.9061 1.1224 0.3805 0.047 Uiso 1 1 calc R . .
C17 C 0.92251(10) 1.02076(12) 0.39433(8) 0.0380(5) Uani 1 1 d . . .
H17 H 0.9585 1.0272 0.4009 0.046 Uiso 1 1 calc R . .
C18 C 0.90011(9) 0.95399(11) 0.39738(8) 0.0324(5) Uani 1 1 d . . .
H18 H 0.9210 0.9159 0.4062 0.039 Uiso 1 1 calc R . .
C19 C 0.82177(9) 0.52874(11) 0.40256(8) 0.0301(4) Uani 1 1 d . . .
H19A H 0.8210 0.4840 0.3874 0.045 Uiso 1 1 calc R . .
H19B H 0.7859 0.5450 0.4072 0.045 Uiso 1 1 calc R . .
H19C H 0.8393 0.5240 0.4315 0.045 Uiso 1 1 calc R . .
C20 C 0.85118(8) 0.58021(10) 0.37394(6) 0.0224(4) Uani 1 1 d . . .
C21 C 0.90403(7) 0.62525(10) 0.32616(6) 0.0207(4) Uani 1 1 d . . .
C22 C 0.93968(8) 0.63199(10) 0.28638(6) 0.0222(4) Uani 1 1 d . . .
C23 C 0.93266(9) 0.58463(11) 0.25025(7) 0.0276(4) Uani 1 1 d . . .
H23 H 0.9061 0.5506 0.2518 0.033 Uiso 1 1 calc R . .
C24 C 0.96540(10) 0.58850(12) 0.21212(7) 0.0339(5) Uani 1 1 d . . .
H24 H 0.9607 0.5571 0.1881 0.041 Uiso 1 1 calc R . .
C25 C 1.00509(9) 0.63906(12) 0.20981(7) 0.0336(5) Uani 1 1 d . . .
H25 H 1.0269 0.6417 0.1842 0.040 Uiso 1 1 calc R . .
C26 C 1.01236(8) 0.68566(11) 0.24556(7) 0.0302(4) Uani 1 1 d . . .
H26 H 1.0390 0.7196 0.2439 0.036 Uiso 1 1 calc R . .
C27 C 0.97998(8) 0.68189(10) 0.28388(7) 0.0245(4) Uani 1 1 d . . .
H27 H 0.9853 0.7129 0.3080 0.029 Uiso 1 1 calc R . .
C28 C 1.01336(8) 0.79012(10) 0.39721(6) 0.0239(4) Uani 1 1 d . . .
C29 C 1.06068(8) 0.83040(11) 0.40013(7) 0.0300(4) Uani 1 1 d . . .
H29 H 1.0619 0.8745 0.3864 0.036 Uiso 1 1 calc R . .
C30 C 1.10490(9) 0.80579(12) 0.42280(8) 0.0323(5) Uani 1 1 d . . .
H30 H 1.1360 0.8323 0.4241 0.039 Uiso 1 1 calc R . .
C31 C 1.10206(8) 0.74025(11) 0.44385(7) 0.0278(4) Uani 1 1 d . . .
C32 C 1.05640(9) 0.69992(11) 0.44214(7) 0.0288(4) Uani 1 1 d . . .
H32 H 1.0554 0.6563 0.4565 0.035 Uiso 1 1 calc R . .
C33 C 1.01220(8) 0.72439(11) 0.41901(7) 0.0270(4) Uani 1 1 d . . .
H33 H 0.9814 0.6971 0.4179 0.032 Uiso 1 1 calc R . .
C34 C 0.95066(10) 1.04181(11) 0.17549(9) 0.0380(5) Uani 1 1 d . . .
H34A H 0.9418 1.0894 0.1676 0.057 Uiso 1 1 calc R . .
H34B H 0.9871 1.0326 0.1676 0.057 Uiso 1 1 calc R . .
H34C H 0.9459 1.0350 0.2077 0.057 Uiso 1 1 calc R . .
C35 C 0.91524(8) 0.99279(10) 0.15004(7) 0.0246(4) Uani 1 1 d . . .
C36 C 0.85547(7) 0.95267(9) 0.10642(6) 0.0198(3) Uani 1 1 d . . .
C37 C 0.81215(7) 0.95377(10) 0.07219(6) 0.0212(4) Uani 1 1 d . . .
C38 C 0.80314(9) 1.01743(11) 0.04941(7) 0.0288(4) Uani 1 1 d . . .
H38 H 0.8238 1.0565 0.0565 0.035 Uiso 1 1 calc R . .
C39 C 0.76380(9) 1.02273(12) 0.01642(8) 0.0353(5) Uani 1 1 d . . .
H39 H 0.7583 1.0651 0.0013 0.042 Uiso 1 1 calc R . .
C40 C 0.73278(9) 0.96493(13) 0.00606(8) 0.0362(5) Uani 1 1 d . . .
H40 H 0.7061 0.9685 -0.0159 0.043 Uiso 1 1 calc R . .
C41 C 0.74129(8) 0.90159(12) 0.02826(7) 0.0316(5) Uani 1 1 d . . .
H41 H 0.7205 0.8627 0.0209 0.038 Uiso 1 1 calc R . .
C42 C 0.78074(8) 0.89579(11) 0.06144(7) 0.0249(4) Uani 1 1 d . . .
H42 H 0.7861 0.8532 0.0764 0.030 Uiso 1 1 calc R . .
C43 C 1.08245(8) 0.84049(13) 0.17229(8) 0.0336(5) Uani 1 1 d . . .
H43A H 1.0799 0.8326 0.2046 0.050 Uiso 1 1 calc R . .
H43B H 1.0796 0.8899 0.1661 0.050 Uiso 1 1 calc R . .
H43C H 1.1161 0.8234 0.1614 0.050 Uiso 1 1 calc R . .
C44 C 1.03846(8) 0.80253(11) 0.14866(7) 0.0251(4) Uani 1 1 d . . .
C45 C 0.99527(8) 0.72982(10) 0.10891(6) 0.0243(4) Uani 1 1 d . . .
C46 C 0.98074(9) 0.67169(11) 0.07784(7) 0.0288(4) Uani 1 1 d . . .
C47 C 1.01208(11) 0.65796(12) 0.03928(8) 0.0414(6) Uani 1 1 d . . .
H47 H 1.0432 0.6834 0.0341 0.050 Uiso 1 1 calc R . .
C48 C 0.99619(14) 0.60591(14) 0.00892(8) 0.0548(8) Uani 1 1 d . . .
H48 H 1.0165 0.5971 -0.0170 0.066 Uiso 1 1 calc R . .
C49 C 0.95073(14) 0.56732(14) 0.01692(9) 0.0541(8) Uani 1 1 d . . .
H49 H 0.9407 0.5324 -0.0036 0.065 Uiso 1 1 calc R . .
C50 C 0.91989(12) 0.58004(13) 0.05524(9) 0.0442(6) Uani 1 1 d . . .
H50 H 0.8893 0.5536 0.0606 0.053 Uiso 1 1 calc R . .
C51 C 0.93499(9) 0.63264(11) 0.08560(8) 0.0323(5) Uani 1 1 d . . .
H51 H 0.9143 0.6416 0.1113 0.039 Uiso 1 1 calc R . .
C52 C 0.98226(9) 0.89781(12) 0.28629(7) 0.0317(5) Uani 1 1 d . . .
H52A H 1.0132 0.8685 0.2898 0.048 Uiso 1 1 calc R . .
H52B H 0.9714 0.9151 0.3156 0.048 Uiso 1 1 calc R . .
H52C H 0.9907 0.9367 0.2667 0.048 Uiso 1 1 calc R . .
C53 C 0.93815(7) 0.85597(10) 0.26573(6) 0.0204(4) Uani 1 1 d . . .
C54 C 0.86985(7) 0.79011(9) 0.25529(6) 0.0180(3) Uani 1 1 d . . .
C55 C 0.82176(7) 0.74800(10) 0.26395(6) 0.0203(4) Uani 1 1 d . . .
C56 C 0.78240(8) 0.77271(12) 0.29317(7) 0.0287(4) Uani 1 1 d . . .
H56 H 0.7877 0.8142 0.3094 0.034 Uiso 1 1 calc R . .
C57 C 0.73498(9) 0.73536(16) 0.29819(8) 0.0422(6) Uani 1 1 d . . .
H57 H 0.7082 0.7526 0.3171 0.051 Uiso 1 1 calc R . .
C58 C 0.72771(10) 0.67306(15) 0.27515(8) 0.0428(6) Uani 1 1 d . . .
H58 H 0.6961 0.6481 0.2787 0.051 Uiso 1 1 calc R . .
C59 C 0.76717(10) 0.64744(12) 0.24668(8) 0.0370(5) Uani 1 1 d . . .
H59 H 0.7624 0.6048 0.2317 0.044 Uiso 1 1 calc R . .
C60 C 0.81379(9) 0.68522(10) 0.24041(7) 0.0276(4) Uani 1 1 d . . .
H60 H 0.8398 0.6687 0.2205 0.033 Uiso 1 1 calc R . .
C61 C 0.78403(8) 0.73033(10) 0.13327(6) 0.0209(4) Uani 1 1 d . . .
C62 C 0.74619(8) 0.67616(10) 0.12588(6) 0.0250(4) Uani 1 1 d . . .
H62 H 0.7561 0.6364 0.1094 0.030 Uiso 1 1 calc R . .
C63 C 0.69515(8) 0.68138(11) 0.14267(7) 0.0277(4) Uani 1 1 d . . .
H63 H 0.6704 0.6460 0.1372 0.033 Uiso 1 1 calc R . .
C64 C 0.68101(8) 0.74064(11) 0.16806(7) 0.0262(4) Uani 1 1 d . . .
C65 C 0.71746(8) 0.79391(10) 0.17683(7) 0.0241(4) Uani 1 1 d . . .
H65 H 0.7077 0.8326 0.1944 0.029 Uiso 1 1 calc R . .
C66 C 0.76828(8) 0.78883(10) 0.15931(6) 0.0209(4) Uani 1 1 d . . .
H66 H 0.7926 0.8248 0.1648 0.025 Uiso 1 1 calc R . .
C67 C 0.75126(12) 0.98382(13) 0.18375(9) 0.0466(6) Uani 1 1 d . . .
H67 H 0.7604 0.9965 0.1541 0.056 Uiso 1 1 calc R . .
C68 C 0.79136(14) 0.97430(15) 0.21669(10) 0.0574(8) Uani 1 1 d . . .
H68 H 0.8269 0.9806 0.2085 0.069 Uiso 1 1 calc R . .
C69 C 0.77906(15) 0.95606(17) 0.26007(11) 0.0620(8) Uani 1 1 d . . .
H69 H 0.8057 0.9496 0.2817 0.074 Uiso 1 1 calc R . .
C70 C 0.72610(14) 0.94724(15) 0.27145(11) 0.0590(8) Uani 1 1 d . . .
H70 H 0.7176 0.9353 0.3014 0.071 Uiso 1 1 calc R . .
C71 C 0.68586(14) 0.95525(14) 0.24078(11) 0.0582(8) Uani 1 1 d . . .
H71 H 0.6506 0.9483 0.2495 0.070 Uiso 1 1 calc R . .
C72 C 0.69850(13) 0.97443(15) 0.19511(12) 0.0587(8) Uani 1 1 d . . .
C73 C 0.65661(18) 0.9833(2) 0.16043(16) 0.0976(15) Uani 1 1 d . . .
H73A H 0.6474 1.0321 0.1580 0.146 Uiso 1 1 calc R . .
H73B H 0.6257 0.9567 0.1692 0.146 Uiso 1 1 calc R . .
H73C H 0.6694 0.9667 0.1315 0.146 Uiso 1 1 calc R . .
N1 N 0.89761(6) 0.63873(8) 0.46822(5) 0.0211(3) Uani 1 1 d . . .
N2 N 0.86035(6) 0.69180(8) 0.46306(5) 0.0194(3) Uani 1 1 d . . .
N3 N 0.89015(6) 0.70074(8) 0.53336(5) 0.0185(3) Uani 1 1 d . . .
N4 N 0.84669(6) 0.81457(8) 0.39520(5) 0.0201(3) Uani 1 1 d . . .
N5 N 0.80823(6) 0.76535(8) 0.40548(5) 0.0195(3) Uani 1 1 d . . .
N6 N 0.76730(7) 0.86818(9) 0.40148(5) 0.0254(3) Uani 1 1 d . . .
N7 N 0.88804(6) 0.67919(8) 0.35197(5) 0.0197(3) Uani 1 1 d . . .
N8 N 0.85267(6) 0.64959(8) 0.38231(5) 0.0196(3) Uani 1 1 d . . .
N9 N 0.88227(6) 0.56330(8) 0.33859(6) 0.0231(3) Uani 1 1 d . . .
N10 N 1.14792(8) 0.71360(10) 0.46838(6) 0.0334(4) Uani 1 1 d . . .
N11 N 0.92030(6) 0.92241(8) 0.15018(5) 0.0186(3) Uani 1 1 d . . .
N12 N 0.88093(6) 0.89574(8) 0.12194(5) 0.0175(3) Uani 1 1 d . . .
N13 N 0.87523(7) 1.01336(9) 0.12357(6) 0.0255(3) Uani 1 1 d . . .
N14 N 0.98643(6) 0.81986(8) 0.15193(5) 0.0197(3) Uani 1 1 d . . .
N15 N 0.95829(6) 0.77257(8) 0.12613(5) 0.0200(3) Uani 1 1 d . . .
N16 N 1.04528(7) 0.74656(9) 0.12178(6) 0.0276(4) Uani 1 1 d . . .
N17 N 0.88624(6) 0.80552(8) 0.21382(5) 0.0194(3) Uani 1 1 d . . .
N18 N 0.92991(6) 0.84793(8) 0.22089(5) 0.0190(3) Uani 1 1 d . . .
N19 N 0.90068(6) 0.82016(8) 0.28892(5) 0.0191(3) Uani 1 1 d . . .
N20 N 0.62733(7) 0.74758(11) 0.18532(7) 0.0340(4) Uani 1 1 d . . .
O1 O 0.97285(6) 0.81604(8) 0.37464(5) 0.0291(3) Uani 1 1 d . . .
O2 O 1.18963(6) 0.74779(10) 0.46733(6) 0.0450(4) Uani 1 1 d . . .
O3 O 1.14374(7) 0.65810(9) 0.48958(6) 0.0451(4) Uani 1 1 d . . .
O4 O 0.83228(5) 0.72358(7) 0.11616(4) 0.0227(3) Uani 1 1 d . . .
O5 O 0.59402(7) 0.70305(10) 0.17437(7) 0.0465(4) Uani 1 1 d . . .
O6 O 0.61615(7) 0.79840(10) 0.20983(7) 0.0442(4) Uani 1 1 d . . .
Zn1 Zn 0.906370(8) 0.782264(11) 0.353214(7) 0.01798(5) Uani 1 1 d . . .
Zn2 Zn 0.884206(8) 0.793145(11) 0.103216(7) 0.01767(5) Uani 1 1 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
N8 B1 N5 111.85(15) . . ?
N8 B1 N2 107.49(15) . . ?
N5 B1 N2 110.28(15) . . ?
N8 B1 H1 109.1 . . ?
N5 B1 H1 109.1 . . ?
N2 B1 H1 109.1 . . ?
N14 B2 N18 109.76(15) . . ?
N14 B2 N11 111.89(14) . . ?
N18 B2 N11 109.08(15) . . ?
N14 B2 H2 108.7 . . ?
N18 B2 H2 108.7 . . ?
N11 B2 H2 108.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 N3 109.76(16) . . ?
N2 C2 C1 125.08(16) . . ?
N3 C2 C1 125.15(16) . . ?
N1 C3 N3 113.44(16) . . ?
N1 C3 C4 123.39(16) . . ?
N3 C3 C4 123.12(16) . . ?
C9 C4 C5 119.60(18) . . ?
C9 C4 C3 120.99(17) . . ?
C5 C4 C3 119.41(17) . . ?
C4 C5 C6 120.49(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.32(19) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 119.37(19) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 111.31(17) . . ?
N6 C11 C10 123.71(18) . . ?
N5 C11 C10 124.97(18) . . ?
N4 C12 N6 113.11(17) . . ?
N4 C12 C13 123.37(18) . . ?
N6 C12 C13 123.42(17) . . ?
C14 C13 C18 119.0(2) . . ?
C14 C13 C12 119.26(19) . . ?
C18 C13 C12 121.59(18) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 N8 111.22(17) . . ?
N9 C20 C19 124.68(18) . . ?
N8 C20 C19 123.97(18) . . ?
N7 C21 N9 113.37(17) . . ?
N7 C21 C22 124.23(17) . . ?
N9 C21 C22 122.32(17) . . ?
C27 C22 C23 119.42(18) . . ?
C27 C22 C21 122.85(17) . . ?
C23 C22 C21 117.72(18) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.28(19) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
O1 C28 C33 123.30(18) . . ?
O1 C28 C29 118.54(18) . . ?
C33 C28 C29 118.16(18) . . ?
C30 C29 C28 121.43(19) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 121.62(19) . . ?
C32 C31 N10 118.88(19) . . ?
C30 C31 N10 119.50(19) . . ?
C31 C32 C33 119.82(19) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 120.45(19) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 N11 111.50(17) . . ?
N13 C35 C34 124.03(18) . . ?
N11 C35 C34 124.46(18) . . ?
N12 C36 N13 112.94(16) . . ?
N12 C36 C37 126.38(16) . . ?
N13 C36 C37 120.59(16) . . ?
C42 C37 C38 119.07(18) . . ?
C42 C37 C36 123.94(17) . . ?
C38 C37 C36 116.99(17) . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 119.87(19) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N16 C44 N14 111.14(18) . . ?
N16 C44 C43 124.44(18) . . ?
N14 C44 C43 124.42(19) . . ?
N15 C45 N16 113.44(18) . . ?
N15 C45 C46 121.20(19) . . ?
N16 C45 C46 125.34(18) . . ?
C51 C46 C47 119.8(2) . . ?
C51 C46 C45 120.28(18) . . ?
C47 C46 C45 119.8(2) . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C46 C51 C50 120.4(2) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N18 C53 N19 109.26(16) . . ?
N18 C53 C52 124.91(17) . . ?
N19 C53 C52 125.83(16) . . ?
N17 C54 N19 113.13(16) . . ?
N17 C54 C55 122.49(16) . . ?
N19 C54 C55 124.31(16) . . ?
C56 C55 C60 119.55(18) . . ?
C56 C55 C54 120.35(17) . . ?
C60 C55 C54 119.95(17) . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.3(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
O4 C61 C66 122.83(17) . . ?
O4 C61 C62 119.13(17) . . ?
C66 C61 C62 118.04(18) . . ?
C63 C62 C61 121.09(18) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.03(18) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 121.36(18) . . ?
C65 C64 N20 118.84(18) . . ?
C63 C64 N20 119.80(18) . . ?
C66 C65 C64 119.29(18) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C61 121.17(17) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C72 C67 C68 120.4(3) . . ?
C72 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 118.5(3) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
C71 C70 C69 122.8(3) . . ?
C71 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C70 C71 C72 119.0(3) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C67 C72 C71 118.4(3) . . ?
C67 C72 C73 120.3(3) . . ?
C71 C72 C73 121.3(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C3 N1 N2 103.89(15) . . ?
C2 N2 N1 109.23(15) . . ?
C2 N2 B1 130.78(16) . . ?
N1 N2 B1 118.34(14) . . ?
C2 N3 C3 103.66(15) . . ?
C2 N3 Zn2 127.44(12) . 7_576 ?
C3 N3 Zn2 124.08(12) . 7_576 ?
C12 N4 N5 104.32(15) . . ?
C12 N4 Zn1 127.61(13) . . ?
N5 N4 Zn1 116.27(11) . . ?
C11 N5 N4 107.45(15) . . ?
C11 N5 B1 129.52(16) . . ?
N4 N5 B1 121.70(15) . . ?
C11 N6 C12 103.79(16) . . ?
C21 N7 N8 104.17(15) . . ?
C21 N7 Zn1 133.57(13) . . ?
N8 N7 Zn1 122.26(12) . . ?
C20 N8 N7 107.59(15) . . ?
C20 N8 B1 127.26(16) . . ?
N7 N8 B1 125.08(15) . . ?
C20 N9 C21 103.60(16) . . ?
O3 N10 O2 122.56(19) . . ?
O3 N10 C31 118.92(19) . . ?
O2 N10 C31 118.52(19) . . ?
C35 N11 N12 107.19(15) . . ?
C35 N11 B2 126.07(15) . . ?
N12 N11 B2 126.57(14) . . ?
C36 N12 N11 104.31(14) . . ?
C36 N12 Zn2 134.97(12) . . ?
N11 N12 Zn2 119.01(11) . . ?
C35 N13 C36 104.04(16) . . ?
C44 N14 N15 107.38(15) . . ?
C44 N14 B2 129.31(16) . . ?
N15 N14 B2 123.30(15) . . ?
C45 N15 N14 104.52(15) . . ?
C45 N15 Zn2 129.39(13) . . ?
N14 N15 Zn2 122.09(12) . . ?
C44 N16 C45 103.52(16) . . ?
C54 N17 N18 103.92(14) . . ?
C53 N18 N17 109.72(15) . . ?
C53 N18 B2 130.48(15) . . ?
N17 N18 B2 119.78(14) . . ?
C53 N19 C54 103.97(15) . . ?
C53 N19 Zn1 127.00(12) . . ?
C54 N19 Zn1 123.94(12) . . ?
O5 N20 O6 122.33(19) . . ?
O5 N20 C64 118.57(19) . . ?
O6 N20 C64 119.09(18) . . ?
C28 O1 Zn1 136.32(13) . . ?
C61 O4 Zn2 129.80(12) . . ?
O1 Zn1 N7 122.49(6) . . ?
O1 Zn1 N19 104.47(6) . . ?
N7 Zn1 N19 108.31(6) . . ?
O1 Zn1 N4 110.21(7) . . ?
N7 Zn1 N4 97.88(6) . . ?
N19 Zn1 N4 113.82(6) . . ?
O4 Zn2 N15 115.58(6) . . ?
O4 Zn2 N12 126.13(6) . . ?
N15 Zn2 N12 97.72(6) . . ?
O4 Zn2 N3 106.78(6) . 7_575 ?
N15 Zn2 N3 106.01(6) . 7_575 ?
N12 Zn2 N3 102.57(6) . 7_575 ?
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
B1 N8 1.543(3) . ?
B1 N5 1.546(3) . ?
B1 N2 1.563(2) . ?
B1 H1 0.9800 . ?
B2 N14 1.541(3) . ?
B2 N18 1.545(2) . ?
B2 N11 1.549(2) . ?
B2 H2 0.9800 . ?
C1 C2 1.489(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.339(2) . ?
C2 N3 1.347(2) . ?
C3 N1 1.315(2) . ?
C3 N3 1.376(2) . ?
C3 C4 1.483(2) . ?
C4 C9 1.387(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.491(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N6 1.332(3) . ?
C11 N5 1.346(2) . ?
C12 N4 1.338(2) . ?
C12 N6 1.351(3) . ?
C12 C13 1.469(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.484(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N9 1.335(3) . ?
C20 N8 1.342(2) . ?
C21 N7 1.335(2) . ?
C21 N9 1.348(2) . ?
C21 C22 1.474(3) . ?
C22 C27 1.388(3) . ?
C22 C23 1.400(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.309(2) . ?
C28 C33 1.404(3) . ?
C28 C29 1.415(3) . ?
C29 C30 1.374(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(3) . ?
C31 N10 1.447(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.488(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N13 1.327(3) . ?
C35 N11 1.344(2) . ?
C36 N12 1.336(2) . ?
C36 N13 1.353(2) . ?
C36 C37 1.478(3) . ?
C37 C42 1.391(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.384(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.489(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N16 1.335(3) . ?
C44 N14 1.349(2) . ?
C45 N15 1.332(2) . ?
C45 N16 1.348(3) . ?
C45 C46 1.477(3) . ?
C46 C51 1.385(3) . ?
C46 C47 1.400(3) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.490(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 N18 1.338(2) . ?
C53 N19 1.345(2) . ?
C54 N17 1.315(2) . ?
C54 N19 1.376(2) . ?
C54 C55 1.470(3) . ?
C55 C56 1.388(3) . ?
C55 C60 1.393(3) . ?
C56 C57 1.393(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.376(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.384(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 O4 1.316(2) . ?
C61 C66 1.405(3) . ?
C61 C62 1.417(3) . ?
C62 C63 1.375(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(3) . ?
C64 N20 1.444(3) . ?
C65 C66 1.377(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.376(4) . ?
C67 C68 1.405(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.352(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.379(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.359(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.422(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.471(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N1 N2 1.384(2) . ?
N3 Zn2 2.0544(15) 7_576 ?
N4 N5 1.377(2) . ?
N4 Zn1 2.0319(15) . ?
N7 N8 1.376(2) . ?
N7 Zn1 2.0134(16) . ?
N10 O3 1.229(3) . ?
N10 O2 1.232(3) . ?
N11 N12 1.384(2) . ?
N12 Zn2 2.0281(15) . ?
N14 N15 1.370(2) . ?
N15 Zn2 2.0136(16) . ?
N17 N18 1.376(2) . ?
N19 Zn1 2.0207(15) . ?
N20 O5 1.232(2) . ?
N20 O6 1.236(2) . ?
O1 Zn1 1.8934(14) . ?
O4 Zn2 1.8945(13) . ?
Zn2 N3 2.0543(15) 7_575 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C9 -67.0(2) . . . . ?
N3 C3 C4 C9 115.7(2) . . . . ?
N1 C3 C4 C5 112.8(2) . . . . ?
N3 C3 C4 C5 -64.5(2) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C5 C6 179.01(17) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C8 2.1(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C5 C4 C9 C8 3.3(3) . . . . ?
C3 C4 C9 C8 -176.88(17) . . . . ?
C7 C8 C9 C4 -2.8(3) . . . . ?
N4 C12 C13 C14 161.62(18) . . . . ?
N6 C12 C13 C14 -22.1(3) . . . . ?
N4 C12 C13 C18 -22.2(3) . . . . ?
N6 C12 C13 C18 154.10(19) . . . . ?
C18 C13 C14 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 174.50(19) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
C12 C13 C18 C17 -174.8(2) . . . . ?
N7 C21 C22 C27 33.1(3) . . . . ?
N9 C21 C22 C27 -150.20(18) . . . . ?
N7 C21 C22 C23 -148.18(18) . . . . ?
N9 C21 C22 C23 28.5(3) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C21 C22 C23 C24 -179.62(18) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
C23 C22 C27 C26 1.2(3) . . . . ?
C21 C22 C27 C26 179.89(18) . . . . ?
O1 C28 C29 C30 -179.1(2) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C29 C30 C31 N10 -179.3(2) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
N10 C31 C32 C33 179.89(19) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
O1 C28 C33 C32 179.75(19) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
N12 C36 C37 C42 20.5(3) . . . . ?
N13 C36 C37 C42 -163.17(18) . . . . ?
N12 C36 C37 C38 -159.05(18) . . . . ?
N13 C36 C37 C38 17.3(3) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
C36 C37 C38 C39 179.16(19) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
C36 C37 C42 C41 -179.16(18) . . . . ?
N15 C45 C46 C51 -39.2(3) . . . . ?
N16 C45 C46 C51 142.6(2) . . . . ?
N15 C45 C46 C47 138.1(2) . . . . ?
N16 C45 C46 C47 -40.2(3) . . . . ?
C51 C46 C47 C48 1.1(3) . . . . ?
C45 C46 C47 C48 -176.2(2) . . . . ?
C46 C47 C48 C49 -1.2(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C47 C46 C51 C50 -0.2(3) . . . . ?
C45 C46 C51 C50 177.0(2) . . . . ?
C49 C50 C51 C46 -0.5(3) . . . . ?
N17 C54 C55 C56 -127.6(2) . . . . ?
N19 C54 C55 C56 49.1(3) . . . . ?
N17 C54 C55 C60 48.0(3) . . . . ?
N19 C54 C55 C60 -135.34(19) . . . . ?
C60 C55 C56 C57 -1.1(3) . . . . ?
C54 C55 C56 C57 174.55(19) . . . . ?
C55 C56 C57 C58 1.7(4) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C58 C59 C60 C55 2.1(3) . . . . ?
C56 C55 C60 C59 -0.8(3) . . . . ?
C54 C55 C60 C59 -176.48(18) . . . . ?
O4 C61 C62 C63 -179.23(18) . . . . ?
C66 C61 C62 C63 1.6(3) . . . . ?
C61 C62 C63 C64 -1.2(3) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C62 C63 C64 N20 178.98(19) . . . . ?
C63 C64 C65 C66 1.4(3) . . . . ?
N20 C64 C65 C66 -177.99(18) . . . . ?
C64 C65 C66 C61 -0.8(3) . . . . ?
O4 C61 C66 C65 -179.71(17) . . . . ?
C62 C61 C66 C65 -0.6(3) . . . . ?
C72 C67 C68 C69 -0.2(4) . . . . ?
C67 C68 C69 C70 -0.3(5) . . . . ?
C68 C69 C70 C71 0.8(5) . . . . ?
C69 C70 C71 C72 -0.8(4) . . . . ?
C68 C67 C72 C71 0.2(4) . . . . ?
C68 C67 C72 C73 -179.0(3) . . . . ?
C70 C71 C72 C67 0.3(4) . . . . ?
C70 C71 C72 C73 179.5(3) . . . . ?
N3 C3 N1 N2 0.7(2) . . . . ?
C4 C3 N1 N2 -176.84(16) . . . . ?
N3 C2 N2 N1 0.2(2) . . . . ?
C1 C2 N2 N1 179.49(17) . . . . ?
N3 C2 N2 B1 165.01(17) . . . . ?
C1 C2 N2 B1 -15.7(3) . . . . ?
C3 N1 N2 C2 -0.58(19) . . . . ?
C3 N1 N2 B1 -167.53(15) . . . . ?
N8 B1 N2 C2 169.81(17) . . . . ?
N5 B1 N2 C2 47.6(3) . . . . ?
N8 B1 N2 N1 -26.5(2) . . . . ?
N5 B1 N2 N1 -148.72(15) . . . . ?
N2 C2 N3 C3 0.20(19) . . . . ?
C1 C2 N3 C3 -179.06(17) . . . . ?
N2 C2 N3 Zn2 -155.65(12) . . . 7_576 ?
C1 C2 N3 Zn2 25.1(3) . . . 7_576 ?
N1 C3 N3 C2 -0.6(2) . . . . ?
C4 C3 N3 C2 176.97(17) . . . . ?
N1 C3 N3 Zn2 156.31(13) . . . 7_576 ?
C4 C3 N3 Zn2 -26.1(2) . . . 7_576 ?
N6 C12 N4 N5 -1.4(2) . . . . ?
C13 C12 N4 N5 175.23(16) . . . . ?
N6 C12 N4 Zn1 139.21(14) . . . . ?
C13 C12 N4 Zn1 -44.1(2) . . . . ?
N6 C11 N5 N4 -0.3(2) . . . . ?
C10 C11 N5 N4 -179.30(17) . . . . ?
N6 C11 N5 B1 166.40(17) . . . . ?
C10 C11 N5 B1 -12.6(3) . . . . ?
C12 N4 N5 C11 1.02(18) . . . . ?
Zn1 N4 N5 C11 -144.92(12) . . . . ?
C12 N4 N5 B1 -166.94(15) . . . . ?
Zn1 N4 N5 B1 47.12(19) . . . . ?
N8 B1 N5 C11 131.62(19) . . . . ?
N2 B1 N5 C11 -108.8(2) . . . . ?
N8 B1 N5 N4 -63.3(2) . . . . ?
N2 B1 N5 N4 56.2(2) . . . . ?
N5 C11 N6 C12 -0.5(2) . . . . ?
C10 C11 N6 C12 178.47(18) . . . . ?
N4 C12 N6 C11 1.3(2) . . . . ?
C13 C12 N6 C11 -175.41(17) . . . . ?
N9 C21 N7 N8 -1.4(2) . . . . ?
C22 C21 N7 N8 175.54(16) . . . . ?
N9 C21 N7 Zn1 177.72(13) . . . . ?
C22 C21 N7 Zn1 -5.3(3) . . . . ?
N9 C20 N8 N7 -2.3(2) . . . . ?
C19 C20 N8 N7 173.59(17) . . . . ?
N9 C20 N8 B1 -179.27(16) . . . . ?
C19 C20 N8 B1 -3.4(3) . . . . ?
C21 N7 N8 C20 2.18(18) . . . . ?
Zn1 N7 N8 C20 -177.07(12) . . . . ?
C21 N7 N8 B1 179.22(16) . . . . ?
Zn1 N7 N8 B1 0.0(2) . . . . ?
N5 B1 N8 C20 -148.48(17) . . . . ?
N2 B1 N8 C20 90.3(2) . . . . ?
N5 B1 N8 N7 35.1(2) . . . . ?
N2 B1 N8 N7 -86.13(19) . . . . ?
N8 C20 N9 C21 1.4(2) . . . . ?
C19 C20 N9 C21 -174.46(18) . . . . ?
N7 C21 N9 C20 0.1(2) . . . . ?
C22 C21 N9 C20 -176.95(17) . . . . ?
C32 C31 N10 O3 -4.9(3) . . . . ?
C30 C31 N10 O3 174.8(2) . . . . ?
C32 C31 N10 O2 175.4(2) . . . . ?
C30 C31 N10 O2 -4.8(3) . . . . ?
N13 C35 N11 N12 0.0(2) . . . . ?
C34 C35 N11 N12 -178.8(2) . . . . ?
N13 C35 N11 B2 -175.56(17) . . . . ?
C34 C35 N11 B2 5.7(3) . . . . ?
N14 B2 N11 C35 -137.15(18) . . . . ?
N18 B2 N11 C35 101.2(2) . . . . ?
N14 B2 N11 N12 48.2(2) . . . . ?
N18 B2 N11 N12 -73.5(2) . . . . ?
N13 C36 N12 N11 -1.3(2) . . . . ?
C37 C36 N12 N11 175.29(17) . . . . ?
N13 C36 N12 Zn2 -165.46(13) . . . . ?
C37 C36 N12 Zn2 11.1(3) . . . . ?
C35 N11 N12 C36 0.76(19) . . . . ?
B2 N11 N12 C36 176.27(16) . . . . ?
C35 N11 N12 Zn2 168.03(12) . . . . ?
B2 N11 N12 Zn2 -16.5(2) . . . . ?
N11 C35 N13 C36 -0.7(2) . . . . ?
C34 C35 N13 C36 178.1(2) . . . . ?
N12 C36 N13 C35 1.3(2) . . . . ?
C37 C36 N13 C35 -175.53(17) . . . . ?
N16 C44 N14 N15 0.4(2) . . . . ?
C43 C44 N14 N15 -179.15(18) . . . . ?
N16 C44 N14 B2 178.84(17) . . . . ?
C43 C44 N14 B2 -0.7(3) . . . . ?
N18 B2 N14 C44 -107.4(2) . . . . ?
N11 B2 N14 C44 131.32(19) . . . . ?
N18 B2 N14 N15 70.8(2) . . . . ?
N11 B2 N14 N15 -50.4(2) . . . . ?
N16 C45 N15 N14 -0.2(2) . . . . ?
C46 C45 N15 N14 -178.61(16) . . . . ?
N16 C45 N15 Zn2 157.16(13) . . . . ?
C46 C45 N15 Zn2 -21.3(3) . . . . ?
C44 N14 N15 C45 -0.10(19) . . . . ?
B2 N14 N15 C45 -178.70(16) . . . . ?
C44 N14 N15 Zn2 -159.53(12) . . . . ?
B2 N14 N15 Zn2 21.9(2) . . . . ?
N14 C44 N16 C45 -0.4(2) . . . . ?
C43 C44 N16 C45 179.05(19) . . . . ?
N15 C45 N16 C44 0.4(2) . . . . ?
C46 C45 N16 C44 178.74(18) . . . . ?
N19 C54 N17 N18 -0.16(19) . . . . ?
C55 C54 N17 N18 176.88(16) . . . . ?
N19 C53 N18 N17 -0.4(2) . . . . ?
C52 C53 N18 N17 179.27(18) . . . . ?
N19 C53 N18 B2 177.92(17) . . . . ?
C52 C53 N18 B2 -2.4(3) . . . . ?
C54 N17 N18 C53 0.32(19) . . . . ?
C54 N17 N18 B2 -178.18(15) . . . . ?
N14 B2 N18 C53 116.0(2) . . . . ?
N11 B2 N18 C53 -121.1(2) . . . . ?
N14 B2 N18 N17 -65.9(2) . . . . ?
N11 B2 N18 N17 57.0(2) . . . . ?
N18 C53 N19 C54 0.3(2) . . . . ?
C52 C53 N19 C54 -179.38(19) . . . . ?
N18 C53 N19 Zn1 155.46(13) . . . . ?
C52 C53 N19 Zn1 -24.2(3) . . . . ?
N17 C54 N19 C53 -0.1(2) . . . . ?
C55 C54 N19 C53 -177.04(17) . . . . ?
N17 C54 N19 Zn1 -156.25(12) . . . . ?
C55 C54 N19 Zn1 26.8(2) . . . . ?
C65 C64 N20 O5 174.2(2) . . . . ?
C63 C64 N20 O5 -5.2(3) . . . . ?
C65 C64 N20 O6 -4.5(3) . . . . ?
C63 C64 N20 O6 176.1(2) . . . . ?
C33 C28 O1 Zn1 -10.9(3) . . . . ?
C29 C28 O1 Zn1 169.46(15) . . . . ?
C66 C61 O4 Zn2 -22.1(3) . . . . ?
C62 C61 O4 Zn2 158.79(14) . . . . ?
C28 O1 Zn1 N7 -12.5(2) . . . . ?
C28 O1 Zn1 N19 -135.77(19) . . . . ?
C28 O1 Zn1 N4 101.6(2) . . . . ?
C21 N7 Zn1 O1 -72.22(18) . . . . ?
N8 N7 Zn1 O1 106.78(13) . . . . ?
C21 N7 Zn1 N19 49.30(18) . . . . ?
N8 N7 Zn1 N19 -131.71(13) . . . . ?
C21 N7 Zn1 N4 167.67(17) . . . . ?
N8 N7 Zn1 N4 -13.34(14) . . . . ?
C53 N19 Zn1 O1 5.22(17) . . . . ?
C54 N19 Zn1 O1 155.85(14) . . . . ?
C53 N19 Zn1 N7 -126.82(15) . . . . ?
C54 N19 Zn1 N7 23.80(15) . . . . ?
C53 N19 Zn1 N4 125.49(15) . . . . ?
C54 N19 Zn1 N4 -83.89(15) . . . . ?
C12 N4 Zn1 O1 85.61(17) . . . . ?
N5 N4 Zn1 O1 -137.63(12) . . . . ?
C12 N4 Zn1 N7 -145.42(16) . . . . ?
N5 N4 Zn1 N7 -8.67(13) . . . . ?
C12 N4 Zn1 N19 -31.36(18) . . . . ?
N5 N4 Zn1 N19 105.39(12) . . . . ?
C61 O4 Zn2 N15 132.05(15) . . . . ?
C61 O4 Zn2 N12 9.78(18) . . . . ?
C61 O4 Zn2 N3 -110.33(15) . . . 7_575 ?
C45 N15 Zn2 O4 77.92(17) . . . . ?
N14 N15 Zn2 O4 -128.19(12) . . . . ?
C45 N15 Zn2 N12 -145.64(16) . . . . ?
N14 N15 Zn2 N12 8.25(14) . . . . ?
C45 N15 Zn2 N3 -40.14(17) . . . 7_575 ?
N14 N15 Zn2 N3 113.75(13) . . . 7_575 ?
C36 N12 Zn2 O4 -78.74(19) . . . . ?
N11 N12 Zn2 O4 118.82(12) . . . . ?
C36 N12 Zn2 N15 151.57(17) . . . . ?
N11 N12 Zn2 N15 -10.86(13) . . . . ?
C36 N12 Zn2 N3 43.19(18) . . . 7_575 ?
N11 N12 Zn2 N3 -119.24(12) . . . 7_575 ?
