#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323385.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_4323385
loop_
_publ_author_name
'Andreas Kremer-Aach'
'Wolfgang Kläui'
'Ralf Bell'
'Angela Strerath'
'Hartmut Wunderlich'
'Dietrich Mootz'
_publ_contact_author
; Prof. Dr. W. Kläui
  Institut für Anorganische Chemie und Strukturchemie
  Heinrich-Heine-Universität Düsseldorf
  Universitätsstr. 1
  D-40255 Düsseldorf
  Germany
;
_publ_contact_author_email       KLAEUI@UNI-DUESSELDORF.DE
_publ_contact_author_fax         '049 211 8112287'
_publ_contact_author_phone       '049 211 8112286'
_publ_section_title
;
 Cobalt as a Probe for Zinc in Metalloenzyme Model Compounds? A Comparison
 of Spectroscopic Features and Coordination Geometry of Four- and
 Five-Coordinate Complexes. Crystal and Molecular Structures of
 [Co(η³-TpPh)(η²-TpPh)], [(η³-TpPh)Zn(anthranilate)], and
 [(η³-TpPh)M(η²-acac)] (TpPh =
 Hydrotris(3-phenylpyrazol-1-yl)borate, acac = Pentane-2,4-dionate, and M
 = Zn, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1552
_journal_page_last               1563
_journal_paper_doi               10.1021/ic961434r
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C32 H29 B N6 O2 Zn'
_chemical_formula_weight         605.79
_chemical_name_systematic
; 
 [Hydrotris(3-phenylpyrazol-1-yl)borato](pentane-2.4-dionato)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.334(3)
_cell_length_b                   11.545(2)
_cell_length_c                   15.816(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     2972.2(9)
_computing_cell_refinement       'Siemens P3V'
_computing_data_collection       'Siemens P3V'
_computing_data_reduction        'SHELXTL PLUS Release 4.21/V'
_computing_molecular_graphics    'SHELXTL PLUS Release 4.21/V'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS Release 4.21/V'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω-2θ-scan
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7028
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        'less 1%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.866
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.810
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    free
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         -0.169
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_obs         0.0825
_reflns_number_observed          3761
_reflns_number_total             6805
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961434r_3.cif
_cod_data_source_block           zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.23359(2) 0.12512(3) 0.25678(2) 0.03706(10) Uani 1 d . .
B B 0.2986(2) -0.0619(3) 0.3844(2) 0.0407(8) Uani 1 d . .
O1 O 0.24774(11) 0.2838(2) 0.22045(12) 0.0462(5) Uani 1 d . .
O2 O 0.13168(11) 0.1100(2) 0.17361(12) 0.0472(5) Uani 1 d . .
N11 N 0.35114(12) 0.0479(2) 0.40402(14) 0.0401(5) Uani 1 d . .
N12 N 0.34871(12) 0.1408(2) 0.34947(13) 0.0358(5) Uani 1 d . .
N21 N 0.20785(12) -0.0333(2) 0.39409(14) 0.0384(5) Uani 1 d . .
N22 N 0.17212(12) 0.0628(2) 0.35603(13) 0.0360(5) Uani 1 d . .
N31 N 0.30945(12) -0.1004(2) 0.29319(14) 0.0398(5) Uani 1 d . .
N32 N 0.28622(12) -0.0309(2) 0.22549(14) 0.0369(5) Uani 1 d . .
C11 C 0.4059(2) 0.2155(2) 0.3822(2) 0.0387(6) Uani 1 d . .
C12 C 0.4439(2) 0.1709(3) 0.4575(2) 0.0523(8) Uani 1 d . .
C13 C 0.4077(2) 0.0662(3) 0.4686(2) 0.0493(8) Uani 1 d . .
C14 C 0.42910(15) 0.3214(2) 0.3380(2) 0.0397(6) Uani 1 d . .
C15 C 0.4540(2) 0.4192(3) 0.3847(2) 0.0589(9) Uani 1 d . .
C16 C 0.4808(2) 0.5169(3) 0.3443(3) 0.0771(12) Uani 1 d . .
C17 C 0.4846(2) 0.5182(3) 0.2590(3) 0.0734(11) Uani 1 d . .
C18 C 0.4607(2) 0.4224(3) 0.2120(3) 0.0645(10) Uani 1 d . .
C19 C 0.4326(2) 0.3237(3) 0.2516(2) 0.0483(7) Uani 1 d . .
C21 C 0.09266(15) 0.0607(2) 0.3733(2) 0.0352(6) Uani 1 d . .
C22 C 0.0786(2) -0.0363(2) 0.4213(2) 0.0446(7) Uani 1 d . .
C23 C 0.1518(2) -0.0926(2) 0.4332(2) 0.0458(7) Uani 1 d . .
C24 C 0.0345(2) 0.1531(2) 0.3456(2) 0.0401(7) Uani 1 d . .
C25 C 0.0607(2) 0.2642(3) 0.3297(2) 0.0511(8) Uani 1 d . .
C26 C 0.0052(3) 0.3514(3) 0.3069(3) 0.0694(11) Uani 1 d . .
C27 C -0.0770(2) 0.3279(4) 0.3006(3) 0.0779(12) Uani 1 d . .
C28 C -0.1039(2) 0.2189(4) 0.3140(3) 0.0868(13) Uani 1 d . .
C29 C -0.0485(2) 0.1310(3) 0.3372(2) 0.0631(9) Uani 1 d . .
C31 C 0.3018(2) -0.0888(2) 0.1552(2) 0.0416(7) Uani 1 d . .
C32 C 0.3351(2) -0.1977(3) 0.1786(2) 0.0548(9) Uani 1 d . .
C33 C 0.3393(2) -0.2003(2) 0.2647(2) 0.0513(8) Uani 1 d . .
C34 C 0.2825(2) -0.0417(2) 0.0700(2) 0.0454(7) Uani 1 d . .
C35 C 0.2830(2) 0.0758(3) 0.0528(2) 0.0501(8) Uani 1 d . .
C36 C 0.2619(2) 0.1168(4) -0.0276(2) 0.0655(9) Uani 1 d . .
C37 C 0.2416(3) 0.0412(4) -0.0932(3) 0.0791(12) Uani 1 d . .
C38 C 0.2427(3) -0.0752(4) -0.0778(3) 0.0866(13) Uani 1 d . .
C39 C 0.2630(2) -0.1163(3) 0.0028(2) 0.0693(10) Uani 1 d . .
C41 C 0.2416(2) 0.4545(4) 0.1399(4) 0.0742(13) Uani 1 d . .
C42 C 0.2084(2) 0.3361(2) 0.1581(2) 0.0448(7) Uani 1 d . .
C43 C 0.1416(2) 0.2937(3) 0.1100(2) 0.0480(8) Uani 1 d . .
C44 C 0.1053(2) 0.1850(3) 0.1196(2) 0.0472(7) Uani 1 d . .
C45 C 0.0290(3) 0.1528(5) 0.0645(4) 0.0881(15) Uani 1 d . .
H1 H 0.3172(13) -0.1323(19) 0.4284(14) 0.028(6) Uiso 1 d . .
H12 H 0.4835(17) 0.2082(24) 0.4940(19) 0.057(9) Uiso 1 d . .
H13 H 0.4200(15) 0.0083(23) 0.5108(16) 0.045(8) Uiso 1 d . .
H15 H 0.4530(17) 0.4214(24) 0.4440(18) 0.054(9) Uiso 1 d . .
H16 H 0.4962(20) 0.5814(30) 0.3771(21) 0.078(11) Uiso 1 d . .
H17 H 0.5045(23) 0.5849(35) 0.2292(25) 0.107(14) Uiso 1 d . .
H18 H 0.4612(19) 0.4200(29) 0.1561(21) 0.070(11) Uiso 1 d . .
H19 H 0.4210(14) 0.2572(23) 0.2165(16) 0.038(7) Uiso 1 d . .
H22 H 0.0278(16) -0.0556(22) 0.4429(16) 0.047(8) Uiso 1 d . .
H23 H 0.1669(16) -0.1591(25) 0.4634(17) 0.053(9) Uiso 1 d . .
H25 H 0.1138(16) 0.2757(23) 0.3356(16) 0.042(8) Uiso 1 d . .
H26 H 0.0255(21) 0.4224(31) 0.2974(22) 0.084(12) Uiso 1 d . .
H27 H -0.1113(22) 0.3832(31) 0.2864(23) 0.091(13) Uiso 1 d . .
H28 H -0.1602(23) 0.1956(31) 0.3128(22) 0.099(13) Uiso 1 d . .
H29 H -0.0702(19) 0.0611(27) 0.3513(19) 0.067(10) Uiso 1 d . .
H32 H 0.3555(18) -0.2482(27) 0.1409(19) 0.066(10) Uiso 1 d . .
H33 H 0.3559(17) -0.2577(25) 0.3051(18) 0.059(9) Uiso 1 d . .
H35 H 0.2971(15) 0.1287(23) 0.0981(17) 0.046(8) Uiso 1 d . .
H36 H 0.2614(19) 0.1952(29) -0.0366(21) 0.074(11) Uiso 1 d . .
H37 H 0.2308(19) 0.0678(29) -0.1483(21) 0.075(11) Uiso 1 d . .
H38 H 0.2231(22) -0.1269(32) -0.1232(24) 0.096(13) Uiso 1 d . .
H39 H 0.2632(18) -0.1947(30) 0.0129(20) 0.072(11) Uiso 1 d . .
H41A H 0.2096(20) 0.4996(30) 0.1046(20) 0.078(11) Uiso 1 d . .
H41B H 0.3010(28) 0.4527(35) 0.1171(26) 0.125(15) Uiso 1 d . .
H41C H 0.2537(29) 0.4986(43) 0.1895(31) 0.145(23) Uiso 1 d . .
H43 H 0.1163(16) 0.3355(24) 0.0683(18) 0.051(9) Uiso 1 d . .
H45A H 0.0124(25) 0.2145(37) 0.0219(27) 0.118(16) Uiso 1 d . .
H45B H 0.0453(29) 0.0859(45) 0.0344(30) 0.143(21) Uiso 1 d . .
H45C H -0.0093(33) 0.1446(49) 0.1021(35) 0.165(28) Uiso 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
O1 Zn O2 90.03(8) . . ?
O1 Zn N22 129.26(8) . . ?
O2 Zn N22 92.19(8) . . ?
O1 Zn N32 133.45(8) . . ?
O2 Zn N32 95.98(8) . . ?
N22 Zn N32 96.68(8) . . ?
O1 Zn N12 90.18(7) . . ?
O2 Zn N12 179.45(7) . . ?
N22 Zn N12 88.06(8) . . ?
N32 Zn N12 83.51(8) . . ?
N31 B N21 110.1(2) . . ?
N31 B N11 108.7(2) . . ?
N21 B N11 109.1(2) . . ?
N31 B H1 109.5(11) . . ?
N21 B H1 108.3(11) . . ?
N11 B H1 111.1(11) . . ?
C42 O1 Zn 127.5(2) . . ?
C44 O2 Zn 126.2(2) . . ?
C13 N11 N12 109.8(2) . . ?
C13 N11 B 128.3(2) . . ?
N12 N11 B 121.8(2) . . ?
C11 N12 N11 106.0(2) . . ?
C11 N12 Zn 143.5(2) . . ?
N11 N12 Zn 108.59(14) . . ?
C23 N21 N22 109.6(2) . . ?
C23 N21 B 129.7(2) . . ?
N22 N21 B 120.6(2) . . ?
C21 N22 N21 106.2(2) . . ?
C21 N22 Zn 134.2(2) . . ?
N21 N22 Zn 113.62(15) . . ?
C33 N31 N32 109.0(2) . . ?
C33 N31 B 129.6(2) . . ?
N32 N31 B 121.3(2) . . ?
C31 N32 N31 107.3(2) . . ?
C31 N32 Zn 138.0(2) . . ?
N31 N32 Zn 114.6(2) . . ?
N12 C11 C12 109.8(2) . . ?
N12 C11 C14 123.2(2) . . ?
C12 C11 C14 126.7(3) . . ?
C13 C12 C11 105.7(3) . . ?
C13 C12 H12 127.9(18) . . ?
C11 C12 H12 126.4(18) . . ?
N11 C13 C12 108.7(3) . . ?
N11 C13 H13 121.1(16) . . ?
C12 C13 H13 130.0(16) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C11 121.5(3) . . ?
C15 C14 C11 119.8(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 118.1(18) . . ?
C14 C15 H15 121.6(18) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 120.8(21) . . ?
C15 C16 H16 118.5(21) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 122.4(24) . . ?
C18 C17 H17 117.8(24) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 122.8(23) . . ?
C19 C18 H18 116.9(23) . . ?
C14 C19 C18 120.3(3) . . ?
C14 C19 H19 122.6(15) . . ?
C18 C19 H19 116.9(15) . . ?
N22 C21 C22 109.4(2) . . ?
N22 C21 C24 122.4(2) . . ?
C22 C21 C24 128.2(2) . . ?
C23 C22 C21 106.2(2) . . ?
C23 C22 H22 128.5(16) . . ?
C21 C22 H22 125.3(16) . . ?
N21 C23 C22 108.6(3) . . ?
N21 C23 H23 120.0(17) . . ?
C22 C23 H23 131.3(17) . . ?
C29 C24 C25 118.2(3) . . ?
C29 C24 C21 120.1(3) . . ?
C25 C24 C21 121.7(2) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 122.7(18) . . ?
C24 C25 H25 116.1(18) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 122.7(23) . . ?
C25 C26 H26 117.7(23) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 120.8(25) . . ?
C26 C27 H27 119.0(25) . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 125.5(23) . . ?
C29 C28 H28 113.8(23) . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H29 122.5(20) . . ?
C28 C29 H29 116.8(20) . . ?
N32 C31 C32 108.8(3) . . ?
N32 C31 C34 122.5(2) . . ?
C32 C31 C34 128.6(3) . . ?
C33 C32 C31 105.7(3) . . ?
C33 C32 H32 130.4(20) . . ?
C31 C32 H32 123.3(20) . . ?
N31 C33 C32 109.1(3) . . ?
N31 C33 H33 117.8(18) . . ?
C32 C33 H33 132.9(18) . . ?
C35 C34 C39 117.6(3) . . ?
C35 C34 C31 122.8(3) . . ?
C39 C34 C31 119.6(3) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 120.0(16) . . ?
C34 C35 H35 119.0(16) . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 118.8(21) . . ?
C37 C36 H36 120.8(21) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 119.5(22) . . ?
C36 C37 H37 121.0(22) . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 118.3(23) . . ?
C39 C38 H38 121.0(23) . . ?
C38 C39 C34 121.3(4) . . ?
C38 C39 H39 119.9(21) . . ?
C34 C39 H39 118.8(21) . . ?
C42 C41 H41A 116.4(21) . . ?
C42 C41 H41B 113.6(23) . . ?
H41A C41 H41B 107.6(30) . . ?
C42 C41 H41C 112.6(31) . . ?
H41A C41 H41C 105.9(36) . . ?
H41B C41 H41C 99.1(34) . . ?
O1 C42 C43 125.8(3) . . ?
O1 C42 C41 114.1(3) . . ?
C43 C42 C41 120.1(3) . . ?
C42 C43 C44 125.8(3) . . ?
C42 C43 H43 121.2(18) . . ?
C44 C43 H43 113.0(18) . . ?
O2 C44 C43 124.2(3) . . ?
O2 C44 C45 116.1(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 H45A 112.1(24) . . ?
C44 C45 H45B 103.5(30) . . ?
H45A C45 H45B 108.1(37) . . ?
C44 C45 H45C 103.3(36) . . ?
H45A C45 H45C 110.7(43) . . ?
H45B C45 H45C 118.7(48) . . ?
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
Zn O1 1.940(2) . ?
Zn O2 2.041(2) . ?
Zn N22 2.062(2) . ?
Zn N32 2.073(2) . ?
Zn N12 2.293(2) . ?
B N31 1.534(4) . ?
B N21 1.539(4) . ?
B N11 1.547(4) . ?
B H1 1.10(2) . ?
O1 C42 1.282(3) . ?
O2 C44 1.266(3) . ?
N11 C13 1.336(3) . ?
N11 N12 1.375(3) . ?
N12 C11 1.343(3) . ?
N21 C23 1.336(3) . ?
N21 N22 1.369(3) . ?
N22 C21 1.349(3) . ?
N31 C33 1.344(3) . ?
N31 N32 1.367(3) . ?
N32 C31 1.340(3) . ?
C11 C12 1.395(4) . ?
C11 C14 1.474(4) . ?
C12 C13 1.364(4) . ?
C12 H12 0.94(3) . ?
C13 H13 0.95(3) . ?
C14 C19 1.372(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.384(5) . ?
C15 H15 0.94(3) . ?
C16 C17 1.356(5) . ?
C16 H16 0.93(3) . ?
C17 C18 1.371(5) . ?
C17 H17 0.97(4) . ?
C18 C19 1.395(4) . ?
C18 H18 0.89(3) . ?
C19 H19 0.96(3) . ?
C21 C22 1.384(4) . ?
C21 C24 1.470(3) . ?
C22 C23 1.360(4) . ?
C22 H22 0.95(3) . ?
C23 H23 0.93(3) . ?
C24 C29 1.375(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.87(2) . ?
C26 C27 1.366(5) . ?
C26 H26 0.90(3) . ?
C27 C28 1.356(5) . ?
C27 H27 0.87(4) . ?
C28 C29 1.389(4) . ?
C28 H28 0.96(4) . ?
C29 H29 0.92(3) . ?
C31 C32 1.408(4) . ?
C31 C34 1.462(4) . ?
C32 C33 1.357(5) . ?
C32 H32 0.92(3) . ?
C33 H33 0.94(3) . ?
C34 C35 1.383(4) . ?
C34 C39 1.385(4) . ?
C35 C36 1.375(5) . ?
C35 H35 0.95(3) . ?
C36 C37 1.375(5) . ?
C36 H36 0.92(3) . ?
C37 C38 1.366(6) . ?
C37 H37 0.93(3) . ?
C38 C39 1.374(5) . ?
C38 H38 0.97(4) . ?
C39 H39 0.92(3) . ?
C41 C42 1.507(4) . ?
C41 H41A 0.90(3) . ?
C41 H41B 1.06(4) . ?
C41 H41C 0.94(5) . ?
C42 C43 1.368(4) . ?
C43 C44 1.402(4) . ?
C43 H43 0.89(3) . ?
C44 C45 1.507(5) . ?
C45 H45A 1.00(4) . ?
C45 H45B 0.96(5) . ?
C45 H45C 0.90(5) . ?
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
O2 Zn O1 C42 -8.4(2) . . . . ?
N22 Zn O1 C42 -101.3(2) . . . . ?
N32 Zn O1 C42 89.8(2) . . . . ?
N12 Zn O1 C42 171.1(2) . . . . ?
O1 Zn O2 C44 5.6(2) . . . . ?
N22 Zn O2 C44 134.9(2) . . . . ?
N32 Zn O2 C44 -128.1(2) . . . . ?
N12 Zn O2 C44 -107.4(85) . . . . ?
N31 B N11 C13 -126.2(3) . . . . ?
N21 B N11 C13 113.8(3) . . . . ?
N31 B N11 N12 48.5(3) . . . . ?
N21 B N11 N12 -71.5(3) . . . . ?
C13 N11 N12 C11 0.6(3) . . . . ?
B N11 N12 C11 -175.0(2) . . . . ?
C13 N11 N12 Zn -167.8(2) . . . . ?
B N11 N12 Zn 16.6(3) . . . . ?
O1 Zn N12 C11 6.1(3) . . . . ?
O2 Zn N12 C11 119.2(84) . . . . ?
N22 Zn N12 C11 -123.1(3) . . . . ?
N32 Zn N12 C11 139.9(3) . . . . ?
O1 Zn N12 N11 167.1(2) . . . . ?
O2 Zn N12 N11 -79.9(85) . . . . ?
N22 Zn N12 N11 37.8(2) . . . . ?
N32 Zn N12 N11 -59.2(2) . . . . ?
N31 B N21 C23 106.4(3) . . . . ?
N11 B N21 C23 -134.4(3) . . . . ?
N31 B N21 N22 -70.1(3) . . . . ?
N11 B N21 N22 49.1(3) . . . . ?
C23 N21 N22 C21 0.2(3) . . . . ?
B N21 N22 C21 177.4(2) . . . . ?
C23 N21 N22 Zn -156.7(2) . . . . ?
B N21 N22 Zn 20.5(3) . . . . ?
O1 Zn N22 C21 66.1(3) . . . . ?
O2 Zn N22 C21 -25.7(2) . . . . ?
N32 Zn N22 C21 -122.0(2) . . . . ?
N12 Zn N22 C21 154.7(2) . . . . ?
O1 Zn N22 N21 -145.52(15) . . . . ?
O2 Zn N22 N21 122.6(2) . . . . ?
N32 Zn N22 N21 26.4(2) . . . . ?
N12 Zn N22 N21 -56.9(2) . . . . ?
N21 B N31 C33 -121.5(3) . . . . ?
N11 B N31 C33 119.1(3) . . . . ?
N21 B N31 N32 57.3(3) . . . . ?
N11 B N31 N32 -62.1(3) . . . . ?
C33 N31 N32 C31 0.2(3) . . . . ?
B N31 N32 C31 -178.8(2) . . . . ?
C33 N31 N32 Zn 177.4(2) . . . . ?
B N31 N32 Zn -1.6(3) . . . . ?
O1 Zn N32 C31 -48.7(3) . . . . ?
O2 Zn N32 C31 47.0(3) . . . . ?
N22 Zn N32 C31 139.9(3) . . . . ?
N12 Zn N32 C31 -132.8(3) . . . . ?
O1 Zn N32 N31 135.20(15) . . . . ?
O2 Zn N32 N31 -129.1(2) . . . . ?
N22 Zn N32 N31 -36.1(2) . . . . ?
N12 Zn N32 N31 51.1(2) . . . . ?
N11 N12 C11 C12 -0.5(3) . . . . ?
Zn N12 C11 C12 160.6(2) . . . . ?
N11 N12 C11 C14 173.3(2) . . . . ?
Zn N12 C11 C14 -25.5(4) . . . . ?
N12 C11 C12 C13 0.3(3) . . . . ?
C14 C11 C12 C13 -173.2(3) . . . . ?
N12 N11 C13 C12 -0.4(3) . . . . ?
B N11 C13 C12 174.9(3) . . . . ?
C11 C12 C13 N11 0.0(3) . . . . ?
N12 C11 C14 C19 -36.7(4) . . . . ?
C12 C11 C14 C19 136.1(3) . . . . ?
N12 C11 C14 C15 148.2(3) . . . . ?
C12 C11 C14 C15 -39.1(4) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
C11 C14 C15 C16 176.0(3) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C15 C14 C19 C18 0.1(4) . . . . ?
C11 C14 C19 C18 -175.1(3) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
N21 N22 C21 C22 -0.4(3) . . . . ?
Zn N22 C21 C22 149.5(2) . . . . ?
N21 N22 C21 C24 177.6(2) . . . . ?
Zn N22 C21 C24 -32.4(4) . . . . ?
N22 C21 C22 C23 0.5(3) . . . . ?
C24 C21 C22 C23 -177.4(3) . . . . ?
N22 N21 C23 C22 0.0(3) . . . . ?
B N21 C23 C22 -176.8(3) . . . . ?
C21 C22 C23 N21 -0.3(3) . . . . ?
N22 C21 C24 C29 157.0(3) . . . . ?
C22 C21 C24 C29 -25.3(5) . . . . ?
N22 C21 C24 C25 -24.8(4) . . . . ?
C22 C21 C24 C25 152.9(3) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C21 C24 C25 C26 -177.5(3) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C26 C27 C28 C29 2.2(7) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C21 C24 C29 C28 177.7(3) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
N31 N32 C31 C32 0.3(3) . . . . ?
Zn N32 C31 C32 -175.9(2) . . . . ?
N31 N32 C31 C34 178.4(2) . . . . ?
Zn N32 C31 C34 2.1(4) . . . . ?
N32 C31 C32 C33 -0.7(3) . . . . ?
C34 C31 C32 C33 -178.6(3) . . . . ?
N32 N31 C33 C32 -0.6(3) . . . . ?
B N31 C33 C32 178.3(3) . . . . ?
C31 C32 C33 N31 0.8(3) . . . . ?
N32 C31 C34 C35 30.2(4) . . . . ?
C32 C31 C34 C35 -152.2(3) . . . . ?
N32 C31 C34 C39 -150.0(3) . . . . ?
C32 C31 C34 C39 27.6(4) . . . . ?
C39 C34 C35 C36 2.3(5) . . . . ?
C31 C34 C35 C36 -177.9(3) . . . . ?
C34 C35 C36 C37 -1.4(5) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C35 C34 C39 C38 -1.7(5) . . . . ?
C31 C34 C39 C38 178.5(3) . . . . ?
Zn O1 C42 C43 7.8(4) . . . . ?
Zn O1 C42 C41 -172.5(3) . . . . ?
O1 C42 C43 C44 -1.0(5) . . . . ?
C41 C42 C43 C44 179.3(3) . . . . ?
Zn O2 C44 C43 -1.9(4) . . . . ?
Zn O2 C44 C45 179.3(3) . . . . ?
C42 C43 C44 O2 -2.0(5) . . . . ?
C42 C43 C44 C45 176.7(4) . . . . ?
