#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105854.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_7105854
loop_
_publ_author_name
'Jong-Dae Lee'
'Won-Sik Han'
'Tae-Jin Kim'
'Sang Hern Kim'
'Sang Ook Kang'
_publ_section_title
;
 Charge-compensated Zn metallocenes with s-/p-chelating carboranyl ligands
 for the formation of constrained geometry Ru(II) and Ni(II) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1018
_journal_paper_doi               10.1039/c0cc03787g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C23 H40 B9 N Zn2'
_chemical_formula_weight         558.59
_chemical_name_systematic
;
?
;
_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                98.253(10)
_cell_angle_beta                 101.615(10)
_cell_angle_gamma                116.492(11)
_cell_formula_units_Z            2
_cell_length_a                   9.739(5)
_cell_length_b                   10.464(5)
_cell_length_c                   16.253(8)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      6.19
_cell_measurement_theta_min      2.256
_cell_volume                     1399.7(12)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.2039
_diffrn_reflns_av_sigmaI/netI    0.3571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19321
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.3056
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.3267
_reflns_number_gt                1790
_reflns_number_total             6943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03787G.TXT
_cod_data_source_block           kor598
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1399.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105854
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 0.22329(16) -0.39680(16) 0.10463(10) 0.1018(7) Uani 1 1 d . . .
Zn2 Zn 0.65763(15) 0.04598(12) 0.28594(8) 0.0749(6) Uani 1 1 d . . .
N N 0.7869(8) -0.0626(7) 0.2751(4) 0.0468(17) Uani 1 1 d . . .
C1 C 0.4211(10) -0.3014(11) 0.2643(7) 0.066(3) Uani 1 1 d . . .
C2 C 0.2629(12) -0.4391(15) 0.2599(10) 0.104(5) Uani 1 1 d . . .
C3 C 0.5652(10) -0.3254(9) 0.2612(6) 0.053(2) Uani 1 1 d . . .
H3A H 0.6210 -0.3176 0.3206 0.064 Uiso 1 1 calc R . .
H3B H 0.5236 -0.4267 0.2264 0.064 Uiso 1 1 calc R . .
C4 C 0.6870(9) -0.2207(8) 0.2244(5) 0.046(2) Uani 1 1 d . . .
H4A H 0.7600 -0.2590 0.2162 0.055 Uiso 1 1 calc R . .
H4B H 0.6294 -0.2241 0.1666 0.055 Uiso 1 1 calc R . .
C5 C 0.8823(11) -0.0528(9) 0.3651(5) 0.053(2) Uani 1 1 d . . .
H5A H 0.8065 -0.0998 0.3971 0.064 Uiso 1 1 calc R . .
H5B H 0.9383 -0.1096 0.3576 0.064 Uiso 1 1 calc R . .
C6 C 1.0032(11) 0.1013(10) 0.4191(5) 0.052(2) Uani 1 1 d . . .
C7 C 0.9617(13) 0.1887(11) 0.4667(6) 0.068(3) Uani 1 1 d . . .
H7 H 0.8545 0.1529 0.4669 0.081 Uiso 1 1 calc R . .
C8 C 1.0806(18) 0.3331(13) 0.5158(7) 0.086(4) Uani 1 1 d . . .
H8 H 1.0531 0.3925 0.5503 0.103 Uiso 1 1 calc R . .
C9 C 1.2331(19) 0.3867(14) 0.5136(7) 0.102(5) Uani 1 1 d . . .
H9 H 1.3110 0.4846 0.5447 0.122 Uiso 1 1 calc R . .
C10 C 1.2737(13) 0.2999(14) 0.4669(7) 0.087(4) Uani 1 1 d . . .
H10 H 1.3808 0.3388 0.4660 0.105 Uiso 1 1 calc R . .
C11 C 1.1647(13) 0.1566(12) 0.4204(6) 0.070(3) Uani 1 1 d . . .
H11 H 1.1970 0.0967 0.3902 0.084 Uiso 1 1 calc R . .
C12 C 0.9102(11) 0.0153(9) 0.2302(5) 0.058(2) Uani 1 1 d . . .
H12A H 0.9765 0.1197 0.2632 0.070 Uiso 1 1 calc R . .
H12B H 0.9809 -0.0283 0.2318 0.070 Uiso 1 1 calc R . .
C13 C 0.8402(10) 0.0074(9) 0.1373(5) 0.052(2) Uani 1 1 d . . .
C14 C 0.8381(12) -0.0878(11) 0.0700(6) 0.070(3) Uani 1 1 d . . .
H14 H 0.8791 -0.1512 0.0822 0.083 Uiso 1 1 calc R . .
C15 C 0.7773(15) -0.0941(12) -0.0160(7) 0.090(4) Uani 1 1 d . . .
H15 H 0.7782 -0.1608 -0.0610 0.107 Uiso 1 1 calc R . .
C16 C 0.7184(16) -0.0072(14) -0.0351(8) 0.103(4) Uani 1 1 d . . .
H16 H 0.6742 -0.0134 -0.0935 0.123 Uiso 1 1 calc R . .
C17 C 0.722(2) 0.0897(17) 0.0293(9) 0.145(7) Uani 1 1 d . . .
H17 H 0.6824 0.1534 0.0152 0.174 Uiso 1 1 calc R . .
C18 C 0.7818(18) 0.1002(14) 0.1162(8) 0.111(5) Uani 1 1 d . . .
H18 H 0.7826 0.1698 0.1602 0.133 Uiso 1 1 calc R . .
C19 C 0.2513(13) -0.5912(13) 0.2482(10) 0.124(5) Uani 1 1 d . . .
H19A H 0.2713 -0.6179 0.1939 0.186 Uiso 1 1 calc R . .
H19B H 0.1446 -0.6641 0.2468 0.186 Uiso 1 1 calc R . .
H19C H 0.3307 -0.5883 0.2964 0.186 Uiso 1 1 calc R . .
C22 C 0.6970(16) 0.2489(12) 0.3182(8) 0.105(4) Uani 1 1 d . . .
H22A H 0.6816 0.2661 0.3757 0.125 Uiso 1 1 calc R . .
H22B H 0.8106 0.3149 0.3251 0.125 Uiso 1 1 calc R . .
C23 C 0.603(2) 0.2964(16) 0.2613(9) 0.176(8) Uani 1 1 d . . .
H23A H 0.5973 0.2629 0.2013 0.263 Uiso 1 1 calc R . .
H23B H 0.6531 0.4037 0.2782 0.263 Uiso 1 1 calc R . .
H30C H 0.4946 0.2542 0.2666 0.263 Uiso 1 1 calc R . .
C20 C 0.255(2) -0.5099(16) 0.0196(11) 0.156(8) Uani 1 1 d . . .
H20A H 0.3121 -0.5550 0.0493 0.187 Uiso 1 1 calc R . .
H20B H 0.1484 -0.5910 -0.0159 0.187 Uiso 1 1 calc R . .
C21 C 0.343(2) -0.4413(19) -0.0424(11) 0.157(7) Uani 1 1 d . . .
H21A H 0.2772 -0.4154 -0.0823 0.235 Uiso 1 1 calc R . .
H21B H 0.3647 -0.5115 -0.0752 0.235 Uiso 1 1 calc R . .
H21C H 0.4436 -0.3527 -0.0097 0.235 Uiso 1 1 calc R . .
B3 B 0.287(2) -0.201(3) 0.3722(13) 0.136(8) Uani 1 1 d . . .
HB3 H 0.2948 -0.1422 0.4371 0.163 Uiso 1 1 calc R . .
B4 B 0.3738(17) -0.3160(18) 0.3592(11) 0.098(5) Uani 1 1 d . . .
HB43 H 0.4383 -0.3379 0.4152 0.118 Uiso 1 1 calc R . .
B5 B 0.164(2) -0.394(3) 0.3274(16) 0.151(9) Uani 1 1 d . . .
HB5 H 0.0885 -0.4660 0.3625 0.181 Uiso 1 1 calc R . .
B6 B 0.116(3) -0.278(3) 0.2832(15) 0.164(9) Uani 1 1 d . . .
HB6 H 0.0051 -0.2761 0.2895 0.196 Uiso 1 1 calc R . .
B7 B 0.292(2) -0.118(2) 0.2860(12) 0.120(6) Uani 1 1 d . . .
HB7 H 0.3043 -0.0059 0.2938 0.144 Uiso 1 1 calc R . .
B8 B 0.4521(17) -0.1491(17) 0.3342(8) 0.082(4) Uani 1 1 d . . .
HB8 H 0.5720 -0.0568 0.3747 0.099 Uiso 1 1 calc R . .
B9 B 0.3864(15) -0.1853(14) 0.2188(9) 0.070(3) Uani 1 1 d . . .
HB9 H 0.492(8) -0.104(7) 0.200(4) 0.028(17) Uiso 1 1 d . . .
B10 B 0.1762(17) -0.2522(18) 0.1890(13) 0.117(6) Uani 1 1 d . . .
HB10 H 0.1104 -0.2204 0.1394 0.141 Uiso 1 1 calc R . .
B11 B 0.1052(17) -0.427(2) 0.2125(14) 0.133(7) Uani 1 1 d . . .
HB11 H -0.0081 -0.5307 0.1759 0.160 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'
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
C20 Zn1 B10 171.7(6) . . ?
C20 Zn1 B11 138.8(8) . . ?
B10 Zn1 B11 47.1(6) . . ?
C20 Zn1 B9 135.9(6) . . ?
B10 Zn1 B9 46.5(5) . . ?
B11 Zn1 B9 73.6(6) . . ?
C22 Zn2 N 138.5(5) . . ?
C22 Zn2 B8 119.3(5) . . ?
N Zn2 B8 94.5(3) . . ?
C22 Zn2 B9 126.4(5) . . ?
N Zn2 B9 94.6(3) . . ?
B8 Zn2 B9 41.4(4) . . ?
C22 Zn2 HB9 126.1(19) . . ?
N Zn2 HB9 88.7(19) . . ?
B8 Zn2 HB9 64(2) . . ?
B9 Zn2 HB9 23(2) . . ?
C4 N C12 108.1(6) . . ?
C4 N C5 109.2(6) . . ?
C12 N C5 106.0(6) . . ?
C4 N Zn2 113.8(5) . . ?
C12 N Zn2 108.6(5) . . ?
C5 N Zn2 110.7(5) . . ?
C3 C1 C2 116.8(8) . . ?
C3 C1 B9 122.5(8) . . ?
C2 C1 B9 111.7(8) . . ?
C3 C1 B8 119.1(8) . . ?
C2 C1 B8 111.3(9) . . ?
B9 C1 B8 64.9(7) . . ?
C3 C1 B4 113.0(8) . . ?
C2 C1 B4 62.8(8) . . ?
B9 C1 B4 115.5(9) . . ?
B8 C1 B4 60.8(8) . . ?
C19 C2 C1 120.5(9) . . ?
C19 C2 B11 119.1(12) . . ?
C1 C2 B11 111.2(9) . . ?
C19 C2 B4 116.7(10) . . ?
C1 C2 B4 63.1(8) . . ?
B11 C2 B4 114.1(13) . . ?
C19 C2 B5 118.4(11) . . ?
C1 C2 B5 111.4(13) . . ?
B11 C2 B5 63.0(10) . . ?
B4 C2 B5 61.3(10) . . ?
C4 C3 C1 116.4(7) . . ?
C4 C3 H3A 108.2 . . ?
C1 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
N C4 C3 118.1(7) . . ?
N C4 H4A 107.8 . . ?
C3 C4 H4A 107.8 . . ?
N C4 H4B 107.8 . . ?
C3 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C6 C5 N 114.8(6) . . ?
C6 C5 H5A 108.6 . . ?
N C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C11 119.3(9) . . ?
C7 C6 C5 122.1(9) . . ?
C11 C6 C5 118.6(9) . . ?
C6 C7 C8 119.5(11) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.6(12) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.7(12) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.4(12) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 118.4(10) . . ?
C10 C11 H11 120.8 . . ?
C6 C11 H11 120.8 . . ?
C13 C12 N 114.5(7) . . ?
C13 C12 H12A 108.6 . . ?
N C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
N C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 116.9(9) . . ?
C14 C13 C12 121.3(8) . . ?
C18 C13 C12 121.7(9) . . ?
C13 C14 C15 122.0(9) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.2(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 122.5(12) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 119.0(11) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 Zn2 119.7(9) . . ?
C23 C22 H22A 107.4 . . ?
Zn2 C22 H22A 107.4 . . ?
C23 C22 H22B 107.4 . . ?
Zn2 C22 H22B 107.4 . . ?
H22A C22 H22B 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H30C 109.5 . . ?
H23A C23 H30C 109.5 . . ?
H23B C23 H30C 109.5 . . ?
C21 C20 Zn1 120.9(11) . . ?
C21 C20 H20A 107.1 . . ?
Zn1 C20 H20A 107.1 . . ?
C21 C20 H20B 107.1 . . ?
Zn1 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B8 B3 B6 108.2(12) . . ?
B8 B3 B7 61.6(8) . . ?
B6 B3 B7 61.2(11) . . ?
B8 B3 B5 106.6(13) . . ?
B6 B3 B5 57.4(12) . . ?
B7 B3 B5 107.6(15) . . ?
B8 B3 B4 58.7(8) . . ?
B6 B3 B4 105.6(15) . . ?
B7 B3 B4 108.4(11) . . ?
B5 B3 B4 59.7(10) . . ?
B8 B3 HB3 121.7 . . ?
B6 B3 HB3 122.8 . . ?
B7 B3 HB3 120.3 . . ?
B5 B3 HB3 123.2 . . ?
B4 B3 HB3 122.8 . . ?
C2 B4 C1 54.1(7) . . ?
C2 B4 B8 102.8(10) . . ?
C1 B4 B8 59.0(7) . . ?
C2 B4 B5 60.7(11) . . ?
C1 B4 B5 103.9(12) . . ?
B8 B4 B5 107.5(11) . . ?
C2 B4 B3 105.3(11) . . ?
C1 B4 B3 104.3(10) . . ?
B8 B4 B3 59.6(9) . . ?
B5 B4 B3 59.9(10) . . ?
C2 B4 HB43 125.1 . . ?
C1 B4 HB43 125.7 . . ?
B8 B4 HB43 122.8 . . ?
B5 B4 HB43 121.6 . . ?
B3 B4 HB43 122.7 . . ?
B6 B5 C2 103.4(13) . . ?
B6 B5 B4 108.6(15) . . ?
C2 B5 B4 58.1(8) . . ?
B6 B5 B3 60.6(13) . . ?
C2 B5 B3 103.7(11) . . ?
B4 B5 B3 60.3(10) . . ?
B6 B5 B11 60.7(11) . . ?
C2 B5 B11 55.6(10) . . ?
B4 B5 B11 105.2(12) . . ?
B3 B5 B11 107.4(14) . . ?
B6 B5 HB5 121.6 . . ?
C2 B5 HB5 126.6 . . ?
B4 B5 HB5 121.9 . . ?
B3 B5 HB5 122.1 . . ?
B11 B5 HB5 123.2 . . ?
B5 B6 B3 62.0(12) . . ?
B5 B6 B11 62.3(13) . . ?
B3 B6 B11 109.7(12) . . ?
B5 B6 B10 112.3(13) . . ?
B3 B6 B10 108.4(13) . . ?
B11 B6 B10 60.7(10) . . ?
B5 B6 B7 110.2(13) . . ?
B3 B6 B7 59.8(12) . . ?
B11 B6 B7 106.5(11) . . ?
B10 B6 B7 58.3(10) . . ?
B5 B6 HB6 118.1 . . ?
B3 B6 HB6 120.9 . . ?
B11 B6 HB6 121.3 . . ?
B10 B6 HB6 120.9 . . ?
B7 B6 HB6 123.1 . . ?
B10 B7 B3 109.5(14) . . ?
B10 B7 B6 60.5(12) . . ?
B3 B7 B6 59.0(11) . . ?
B10 B7 B8 108.4(11) . . ?
B3 B7 B8 58.7(8) . . ?
B6 B7 B8 104.3(12) . . ?
B10 B7 B9 60.1(8) . . ?
B3 B7 B9 106.4(10) . . ?
B6 B7 B9 105.1(13) . . ?
B8 B7 B9 59.3(7) . . ?
B10 B7 HB7 120.0 . . ?
B3 B7 HB7 121.9 . . ?
B6 B7 HB7 124.0 . . ?
B8 B7 HB7 123.2 . . ?
B9 B7 HB7 123.1 . . ?
C1 B8 B4 60.2(8) . . ?
C1 B8 B3 106.9(12) . . ?
B4 B8 B3 61.7(9) . . ?
C1 B8 B9 56.1(6) . . ?
B4 B8 B9 107.7(11) . . ?
B3 B8 B9 108.8(10) . . ?
C1 B8 B7 104.5(10) . . ?
B4 B8 B7 109.3(11) . . ?
B3 B8 B7 59.7(9) . . ?
B9 B8 B7 61.2(8) . . ?
C1 B8 Zn2 99.7(6) . . ?
B4 B8 Zn2 151.4(7) . . ?
B3 B8 Zn2 146.8(10) . . ?
B9 B8 Zn2 70.3(6) . . ?
B7 B8 Zn2 94.8(8) . . ?
C1 B8 HB8 124.8 . . ?
B4 B8 HB8 120.2 . . ?
B3 B8 HB8 121.0 . . ?
B9 B8 HB8 122.2 . . ?
B7 B8 HB8 122.0 . . ?
Zn2 B8 HB8 52.1 . . ?
C1 B9 B10 107.6(9) . . ?
C1 B9 B8 58.9(7) . . ?
B10 B9 B8 106.3(10) . . ?
C1 B9 B7 105.3(10) . . ?
B10 B9 B7 57.4(9) . . ?
B8 B9 B7 59.5(8) . . ?
C1 B9 Zn1 82.0(6) . . ?
B10 B9 Zn1 62.1(7) . . ?
B8 B9 Zn1 134.7(8) . . ?
B7 B9 Zn1 118.4(9) . . ?
C1 B9 Zn2 99.9(6) . . ?
B10 B9 Zn2 143.6(8) . . ?
B8 B9 Zn2 68.3(6) . . ?
B7 B9 Zn2 92.9(8) . . ?
Zn1 B9 Zn2 147.2(6) . . ?
C1 B9 HB9 114(3) . . ?
B10 B9 HB9 136(3) . . ?
B8 B9 HB9 106(3) . . ?
B7 B9 HB9 120(3) . . ?
Zn1 B9 HB9 110(3) . . ?
Zn2 B9 HB9 39(3) . . ?
B7 B10 B6 61.2(12) . . ?
B7 B10 B9 62.5(8) . . ?
B6 B10 B9 107.4(12) . . ?
B7 B10 B11 107.6(13) . . ?
B6 B10 B11 59.3(11) . . ?
B9 B10 B11 101.5(8) . . ?
B7 B10 Zn1 132.4(8) . . ?
B6 B10 Zn1 127.8(10) . . ?
B9 B10 Zn1 71.4(7) . . ?
B11 B10 Zn1 69.7(9) . . ?
B7 B10 HB10 115.4 . . ?
B6 B10 HB10 118.7 . . ?
B9 B10 HB10 124.7 . . ?
B11 B10 HB10 127.0 . . ?
Zn1 B10 HB10 99.7 . . ?
C2 B11 B6 105.0(14) . . ?
C2 B11 B10 107.5(10) . . ?
B6 B11 B10 60.1(11) . . ?
C2 B11 B5 61.4(10) . . ?
B6 B11 B5 57.0(13) . . ?
B10 B11 B5 107.5(16) . . ?
C2 B11 Zn1 81.9(8) . . ?
B6 B11 Zn1 122.2(11) . . ?
B10 B11 Zn1 63.2(8) . . ?
B5 B11 Zn1 138.2(9) . . ?
C2 B11 HB11 118.4 . . ?
B6 B11 HB11 124.3 . . ?
B10 B11 HB11 127.3 . . ?
B5 B11 HB11 116.1 . . ?
Zn1 B11 HB11 98.1 . . ?
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 C20 1.852(19) . ?
Zn1 B10 2.158(18) . ?
Zn1 B11 2.27(2) . ?
Zn1 B9 2.316(13) . ?
Zn2 C22 1.950(10) . ?
Zn2 N 2.053(7) . ?
Zn2 B8 2.497(15) . ?
Zn2 B9 2.530(13) . ?
Zn2 HB9 1.80(6) . ?
N C4 1.487(9) . ?
N C12 1.512(10) . ?
N C5 1.529(9) . ?
C1 C3 1.542(11) . ?
C1 C2 1.549(14) . ?
C1 B9 1.631(14) . ?
C1 B8 1.682(16) . ?
C1 B4 1.705(17) . ?
C2 C19 1.525(16) . ?
C2 B11 1.642(16) . ?
C2 B4 1.70(2) . ?
C2 B5 1.75(3) . ?
C3 C4 1.509(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.497(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.361(12) . ?
C6 C11 1.407(13) . ?
C7 C8 1.408(14) . ?
C7 H7 0.9400 . ?
C8 C9 1.343(17) . ?
C8 H8 0.9400 . ?
C9 C10 1.343(17) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(14) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C13 1.501(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.360(12) . ?
C13 C18 1.376(13) . ?
C14 C15 1.383(13) . ?
C14 H14 0.9400 . ?
C15 C16 1.314(15) . ?
C15 H15 0.9400 . ?
C16 C17 1.333(16) . ?
C16 H16 0.9400 . ?
C17 C18 1.382(16) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C22 C23 1.466(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H30C 0.9700 . ?
C20 C21 1.51(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
B3 B8 1.73(2) . ?
B3 B6 1.74(3) . ?
B3 B7 1.75(2) . ?
B3 B5 1.76(3) . ?
B3 B4 1.77(2) . ?
B3 HB3 1.1100 . ?
B4 B8 1.714(19) . ?
B4 B5 1.76(2) . ?
B4 HB43 1.1100 . ?
B5 B6 1.68(3) . ?
B5 B11 1.77(3) . ?
B5 HB5 1.1100 . ?
B6 B11 1.75(3) . ?
B6 B10 1.76(3) . ?
B6 B7 1.77(3) . ?
B6 HB6 1.1100 . ?
B7 B10 1.72(2) . ?
B7 B8 1.783(18) . ?
B7 B9 1.813(19) . ?
B7 HB7 1.1100 . ?
B8 B9 1.779(18) . ?
B8 HB8 1.1100 . ?
B9 B10 1.772(17) . ?
B9 HB9 1.13(6) . ?
B10 B11 1.77(2) . ?
B10 HB10 1.1100 . ?
B11 HB11 1.1100 . ?
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
C22 Zn2 N C4 -164.5(7) . . . . ?
B8 Zn2 N C4 49.5(6) . . . . ?
B9 Zn2 N C4 7.9(6) . . . . ?
C22 Zn2 N C12 -44.1(8) . . . . ?
B8 Zn2 N C12 170.0(5) . . . . ?
B9 Zn2 N C12 128.4(5) . . . . ?
C22 Zn2 N C5 72.0(8) . . . . ?
B8 Zn2 N C5 -74.0(6) . . . . ?
B9 Zn2 N C5 -115.6(6) . . . . ?
C3 C1 C2 C19 -3.1(17) . . . . ?
B9 C1 C2 C19 145.0(12) . . . . ?
B8 C1 C2 C19 -144.5(12) . . . . ?
B4 C1 C2 C19 -106.6(13) . . . . ?
C3 C1 C2 B11 -149.4(12) . . . . ?
B9 C1 C2 B11 -1.3(17) . . . . ?
B8 C1 C2 B11 69.2(15) . . . . ?
B4 C1 C2 B11 107.1(14) . . . . ?
C3 C1 C2 B4 103.5(10) . . . . ?
B9 C1 C2 B4 -108.4(10) . . . . ?
B8 C1 C2 B4 -37.9(8) . . . . ?
C3 C1 C2 B5 142.4(10) . . . . ?
B9 C1 C2 B5 -69.5(13) . . . . ?
B8 C1 C2 B5 0.9(12) . . . . ?
B4 C1 C2 B5 38.8(10) . . . . ?
C2 C1 C3 C4 152.6(9) . . . . ?
B9 C1 C3 C4 8.2(14) . . . . ?
B8 C1 C3 C4 -69.1(11) . . . . ?
B4 C1 C3 C4 -137.4(9) . . . . ?
C12 N C4 C3 174.1(7) . . . . ?
C5 N C4 C3 59.2(9) . . . . ?
Zn2 N C4 C3 -65.1(8) . . . . ?
C1 C3 C4 N 68.0(10) . . . . ?
C4 N C5 C6 172.9(7) . . . . ?
C12 N C5 C6 56.7(9) . . . . ?
Zn2 N C5 C6 -61.0(8) . . . . ?
N C5 C6 C7 82.7(10) . . . . ?
N C5 C6 C11 -97.4(9) . . . . ?
C11 C6 C7 C8 0.6(13) . . . . ?
C5 C6 C7 C8 -179.6(8) . . . . ?
C6 C7 C8 C9 2.2(16) . . . . ?
C7 C8 C9 C10 -2.5(18) . . . . ?
C8 C9 C10 C11 0.1(18) . . . . ?
C9 C10 C11 C6 2.7(15) . . . . ?
C7 C6 C11 C10 -2.9(13) . . . . ?
C5 C6 C11 C10 177.2(8) . . . . ?
C4 N C12 C13 58.3(9) . . . . ?
C5 N C12 C13 175.3(7) . . . . ?
Zn2 N C12 C13 -65.7(8) . . . . ?
N C12 C13 C14 -102.4(10) . . . . ?
N C12 C13 C18 80.5(12) . . . . ?
C18 C13 C14 C15 -1.3(16) . . . . ?
C12 C13 C14 C15 -178.5(10) . . . . ?
C13 C14 C15 C16 -0.4(18) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C14 C13 C18 C17 1.4(19) . . . . ?
C12 C13 C18 C17 178.6(12) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
N Zn2 C22 C23 130.5(12) . . . . ?
B8 Zn2 C22 C23 -89.2(14) . . . . ?
B9 Zn2 C22 C23 -40.1(15) . . . . ?
B10 Zn1 C20 C21 46(6) . . . . ?
B11 Zn1 C20 C21 179.0(10) . . . . ?
B9 Zn1 C20 C21 -56.7(17) . . . . ?
C19 C2 B4 C1 112.4(11) . . . . ?
B11 C2 B4 C1 -102.5(10) . . . . ?
B5 C2 B4 C1 -138.2(10) . . . . ?
C19 C2 B4 B8 147.6(9) . . . . ?
C1 C2 B4 B8 35.2(7) . . . . ?
B11 C2 B4 B8 -67.3(12) . . . . ?
B5 C2 B4 B8 -103.1(11) . . . . ?
C19 C2 B4 B5 -109.4(12) . . . . ?
C1 C2 B4 B5 138.2(10) . . . . ?
B11 C2 B4 B5 35.7(12) . . . . ?
C19 C2 B4 B3 -150.8(11) . . . . ?
C1 C2 B4 B3 96.8(10) . . . . ?
B11 C2 B4 B3 -5.7(14) . . . . ?
B5 C2 B4 B3 -41.5(10) . . . . ?
C3 C1 B4 C2 -109.4(9) . . . . ?
B9 C1 B4 C2 102.5(9) . . . . ?
B8 C1 B4 C2 139.0(9) . . . . ?
C3 C1 B4 B8 111.6(9) . . . . ?
C2 C1 B4 B8 -139.0(9) . . . . ?
B9 C1 B4 B8 -36.6(10) . . . . ?
C3 C1 B4 B5 -146.1(11) . . . . ?
C2 C1 B4 B5 -36.7(11) . . . . ?
B9 C1 B4 B5 65.7(15) . . . . ?
B8 C1 B4 B5 102.3(12) . . . . ?
C3 C1 B4 B3 151.9(11) . . . . ?
C2 C1 B4 B3 -98.7(12) . . . . ?
B9 C1 B4 B3 3.7(15) . . . . ?
B8 C1 B4 B3 40.3(11) . . . . ?
B8 B3 B4 C2 -96.1(10) . . . . ?
B6 B3 B4 C2 6.0(15) . . . . ?
B7 B3 B4 C2 -58.2(16) . . . . ?
B5 B3 B4 C2 41.8(11) . . . . ?
B8 B3 B4 C1 -40.0(10) . . . . ?
B6 B3 B4 C1 62.2(15) . . . . ?
B7 B3 B4 C1 -2.0(18) . . . . ?
B5 B3 B4 C1 98.0(13) . . . . ?
B6 B3 B4 B8 102.1(13) . . . . ?
B7 B3 B4 B8 37.9(12) . . . . ?
B5 B3 B4 B8 137.9(13) . . . . ?
B8 B3 B4 B5 -137.9(13) . . . . ?
B6 B3 B4 B5 -35.8(12) . . . . ?
B7 B3 B4 B5 -100.0(16) . . . . ?
C19 C2 B5 B6 -149.6(15) . . . . ?
C1 C2 B5 B6 64.2(17) . . . . ?
B11 C2 B5 B6 -39.4(14) . . . . ?
B4 C2 B5 B6 103.8(17) . . . . ?
C19 C2 B5 B4 106.6(12) . . . . ?
C1 C2 B5 B4 -39.6(10) . . . . ?
B11 C2 B5 B4 -143.2(13) . . . . ?
C19 C2 B5 B3 147.9(12) . . . . ?
C1 C2 B5 B3 1.7(14) . . . . ?
B11 C2 B5 B3 -101.9(13) . . . . ?
B4 C2 B5 B3 41.3(11) . . . . ?
C19 C2 B5 B11 -110.2(14) . . . . ?
C1 C2 B5 B11 103.6(11) . . . . ?
B4 C2 B5 B11 143.2(13) . . . . ?
C2 B4 B5 B6 -94.5(16) . . . . ?
C1 B4 B5 B6 -60.7(19) . . . . ?
B8 B4 B5 B6 1(2) . . . . ?
B3 B4 B5 B6 38.0(15) . . . . ?
C1 B4 B5 C2 33.8(9) . . . . ?
B8 B4 B5 C2 95.2(11) . . . . ?
B3 B4 B5 C2 132.4(12) . . . . ?
C2 B4 B5 B3 -132.4(12) . . . . ?
C1 B4 B5 B3 -98.7(12) . . . . ?
B8 B4 B5 B3 -37.3(12) . . . . ?
C2 B4 B5 B11 -30.8(12) . . . . ?
C1 B4 B5 B11 3.0(17) . . . . ?
B8 B4 B5 B11 64.4(17) . . . . ?
B3 B4 B5 B11 101.7(15) . . . . ?
B8 B3 B5 B6 -101.3(13) . . . . ?
B7 B3 B5 B6 -36.6(11) . . . . ?
B4 B3 B5 B6 -138.0(13) . . . . ?
B8 B3 B5 C2 -3.5(15) . . . . ?
B6 B3 B5 C2 97.9(13) . . . . ?
B7 B3 B5 C2 61.3(12) . . . . ?
B4 B3 B5 C2 -40.1(9) . . . . ?
B8 B3 B5 B4 36.7(10) . . . . ?
B6 B3 B5 B4 138.0(13) . . . . ?
B7 B3 B5 B4 101.4(11) . . . . ?
B8 B3 B5 B11 -61.3(13) . . . . ?
B6 B3 B5 B11 40.1(10) . . . . ?
B7 B3 B5 B11 3.5(14) . . . . ?
B4 B3 B5 B11 -97.9(12) . . . . ?
C2 B5 B6 B3 -98.3(13) . . . . ?
B4 B5 B6 B3 -37.9(14) . . . . ?
B11 B5 B6 B3 -135.2(12) . . . . ?
C2 B5 B6 B11 36.9(12) . . . . ?
B4 B5 B6 B11 97.4(15) . . . . ?
B3 B5 B6 B11 135.2(12) . . . . ?
C2 B5 B6 B10 1(2) . . . . ?
B4 B5 B6 B10 62(2) . . . . ?
B3 B5 B6 B10 99.7(17) . . . . ?
B11 B5 B6 B10 -35.5(14) . . . . ?
C2 B5 B6 B7 -62(2) . . . . ?
B4 B5 B6 B7 -1(2) . . . . ?
B3 B5 B6 B7 36.7(14) . . . . ?
B11 B5 B6 B7 -98.6(15) . . . . ?
B8 B3 B6 B5 98.4(14) . . . . ?
B7 B3 B6 B5 139.6(13) . . . . ?
B4 B3 B6 B5 36.9(12) . . . . ?
B8 B3 B6 B11 56.9(18) . . . . ?
B7 B3 B6 B11 98.1(14) . . . . ?
B5 B3 B6 B11 -41.5(13) . . . . ?
B4 B3 B6 B11 -4.6(17) . . . . ?
B8 B3 B6 B10 -7.7(19) . . . . ?
B7 B3 B6 B10 33.5(12) . . . . ?
B5 B3 B6 B10 -106.1(15) . . . . ?
B4 B3 B6 B10 -69.2(16) . . . . ?
B8 B3 B6 B7 -41.2(12) . . . . ?
B5 B3 B6 B7 -139.6(13) . . . . ?
B4 B3 B6 B7 -102.7(12) . . . . ?
B8 B3 B7 B10 100.1(12) . . . . ?
B6 B3 B7 B10 -34.6(11) . . . . ?
B5 B3 B7 B10 0.4(14) . . . . ?
B4 B3 B7 B10 63.5(16) . . . . ?
B8 B3 B7 B6 134.7(14) . . . . ?
B5 B3 B7 B6 35.0(11) . . . . ?
B4 B3 B7 B6 98.1(16) . . . . ?
B6 B3 B7 B8 -134.7(14) . . . . ?
B5 B3 B7 B8 -99.7(12) . . . . ?
B4 B3 B7 B8 -36.6(12) . . . . ?
B8 B3 B7 B9 36.6(11) . . . . ?
B6 B3 B7 B9 -98.0(13) . . . . ?
B5 B3 B7 B9 -63.1(14) . . . . ?
B4 B3 B7 B9 0.0(18) . . . . ?
B5 B6 B7 B10 104.4(17) . . . . ?
B3 B6 B7 B10 142.0(12) . . . . ?
B11 B6 B7 B10 38.5(11) . . . . ?
B5 B6 B7 B3 -37.6(15) . . . . ?
B11 B6 B7 B3 -103.6(14) . . . . ?
B10 B6 B7 B3 -142.0(12) . . . . ?
B5 B6 B7 B8 1(2) . . . . ?
B3 B6 B7 B8 38.8(11) . . . . ?
B11 B6 B7 B8 -64.7(16) . . . . ?
B10 B6 B7 B8 -103.2(11) . . . . ?
B5 B6 B7 B9 62.7(19) . . . . ?
B3 B6 B7 B9 100.3(12) . . . . ?
B11 B6 B7 B9 -3.2(16) . . . . ?
B10 B6 B7 B9 -41.7(9) . . . . ?
C3 C1 B8 B4 -101.6(10) . . . . ?
C2 C1 B8 B4 38.7(8) . . . . ?
B9 C1 B8 B4 143.6(9) . . . . ?
C3 C1 B8 B3 -143.6(9) . . . . ?
C2 C1 B8 B3 -3.2(11) . . . . ?
B9 C1 B8 B3 101.6(10) . . . . ?
B4 C1 B8 B3 -42.0(9) . . . . ?
C3 C1 B8 B9 114.8(10) . . . . ?
C2 C1 B8 B9 -104.8(9) . . . . ?
B4 C1 B8 B9 -143.6(9) . . . . ?
C3 C1 B8 B7 154.1(9) . . . . ?
C2 C1 B8 B7 -65.5(11) . . . . ?
B9 C1 B8 B7 39.4(9) . . . . ?
B4 C1 B8 B7 -104.2(11) . . . . ?
C3 C1 B8 Zn2 56.6(9) . . . . ?
C2 C1 B8 Zn2 -163.0(6) . . . . ?
B9 C1 B8 Zn2 -58.2(6) . . . . ?
B4 C1 B8 Zn2 158.2(8) . . . . ?
C2 B4 B8 C1 -33.0(7) . . . . ?
B5 B4 B8 C1 -96.0(13) . . . . ?
B3 B4 B8 C1 -133.4(12) . . . . ?
C2 B4 B8 B3 100.4(12) . . . . ?
C1 B4 B8 B3 133.4(12) . . . . ?
B5 B4 B8 B3 37.4(13) . . . . ?
C2 B4 B8 B9 -1.9(10) . . . . ?
C1 B4 B8 B9 31.1(7) . . . . ?
B5 B4 B8 B9 -64.8(14) . . . . ?
B3 B4 B8 B9 -102.3(11) . . . . ?
C2 B4 B8 B7 63.0(11) . . . . ?
C1 B4 B8 B7 96.1(10) . . . . ?
B5 B4 B8 B7 0.1(16) . . . . ?
B3 B4 B8 B7 -37.4(12) . . . . ?
C2 B4 B8 Zn2 -83(2) . . . . ?
C1 B4 B8 Zn2 -49.9(19) . . . . ?
B5 B4 B8 Zn2 -145.9(17) . . . . ?
B3 B4 B8 Zn2 177(2) . . . . ?
B6 B3 B8 C1 -56.3(15) . . . . ?
B7 B3 B8 C1 -97.3(12) . . . . ?
B5 B3 B8 C1 4.1(14) . . . . ?
B4 B3 B8 C1 41.2(10) . . . . ?
B6 B3 B8 B4 -97.5(16) . . . . ?
B7 B3 B8 B4 -138.5(14) . . . . ?
B5 B3 B8 B4 -37.1(11) . . . . ?
B6 B3 B8 B9 2.9(17) . . . . ?
B7 B3 B8 B9 -38.1(12) . . . . ?
B5 B3 B8 B9 63.3(13) . . . . ?
B4 B3 B8 B9 100.4(11) . . . . ?
B6 B3 B8 B7 41.0(13) . . . . ?
B5 B3 B8 B7 101.4(14) . . . . ?
B4 B3 B8 B7 138.5(14) . . . . ?
B6 B3 B8 Zn2 85(2) . . . . ?
B7 B3 B8 Zn2 44(2) . . . . ?
B5 B3 B8 Zn2 145.8(15) . . . . ?
B4 B3 B8 Zn2 -177.1(18) . . . . ?
B10 B7 B8 C1 -0.8(14) . . . . ?
B3 B7 B8 C1 101.3(13) . . . . ?
B6 B7 B8 C1 62.3(14) . . . . ?
B9 B7 B8 C1 -36.9(8) . . . . ?
B10 B7 B8 B4 -63.9(14) . . . . ?
B3 B7 B8 B4 38.2(13) . . . . ?
B6 B7 B8 B4 -0.8(16) . . . . ?
B9 B7 B8 B4 -100.0(11) . . . . ?
B10 B7 B8 B3 -102.2(15) . . . . ?
B6 B7 B8 B3 -39.0(13) . . . . ?
B9 B7 B8 B3 -138.3(14) . . . . ?
B10 B7 B8 B9 36.1(11) . . . . ?
B3 B7 B8 B9 138.3(14) . . . . ?
B6 B7 B8 B9 99.3(13) . . . . ?
B10 B7 B8 Zn2 100.5(11) . . . . ?
B3 B7 B8 Zn2 -157.4(12) . . . . ?
B6 B7 B8 Zn2 163.6(11) . . . . ?
B9 B7 B8 Zn2 64.4(7) . . . . ?
C22 Zn2 B8 C1 161.7(6) . . . . ?
N Zn2 B8 C1 -43.4(6) . . . . ?
B9 Zn2 B8 C1 48.6(6) . . . . ?
C22 Zn2 B8 B4 -155.9(19) . . . . ?
N Zn2 B8 B4 -1(2) . . . . ?
B9 Zn2 B8 B4 91(2) . . . . ?
C22 Zn2 B8 B3 18.7(19) . . . . ?
N Zn2 B8 B3 173.6(18) . . . . ?
B9 Zn2 B8 B3 -94.4(18) . . . . ?
C22 Zn2 B8 B9 113.2(6) . . . . ?
N Zn2 B8 B9 -91.9(5) . . . . ?
C22 Zn2 B8 B7 56.1(9) . . . . ?
N Zn2 B8 B7 -149.0(8) . . . . ?
B9 Zn2 B8 B7 -57.1(8) . . . . ?
C3 C1 B9 B10 151.4(11) . . . . ?
C2 C1 B9 B10 5.4(14) . . . . ?
B8 C1 B9 B10 -98.8(11) . . . . ?
B4 C1 B9 B10 -63.8(13) . . . . ?
C3 C1 B9 B8 -109.8(11) . . . . ?
C2 C1 B9 B8 104.2(11) . . . . ?
B4 C1 B9 B8 35.0(10) . . . . ?
C3 C1 B9 B7 -148.6(10) . . . . ?
C2 C1 B9 B7 65.4(13) . . . . ?
B8 C1 B9 B7 -38.7(9) . . . . ?
B4 C1 B9 B7 -3.7(14) . . . . ?
C3 C1 B9 Zn1 94.1(9) . . . . ?
C2 C1 B9 Zn1 -51.9(9) . . . . ?
B8 C1 B9 Zn1 -156.1(7) . . . . ?
B4 C1 B9 Zn1 -121.0(9) . . . . ?
C3 C1 B9 Zn2 -52.8(11) . . . . ?
C2 C1 B9 Zn2 161.2(9) . . . . ?
B8 C1 B9 Zn2 57.1(7) . . . . ?
B4 C1 B9 Zn2 92.1(9) . . . . ?
B4 B8 B9 C1 -32.7(8) . . . . ?
B3 B8 B9 C1 -98.1(12) . . . . ?
B7 B8 B9 C1 -135.5(11) . . . . ?
Zn2 B8 B9 C1 117.1(6) . . . . ?
C1 B8 B9 B10 101.0(9) . . . . ?
B4 B8 B9 B10 68.3(10) . . . . ?
B3 B8 B9 B10 2.9(14) . . . . ?
B7 B8 B9 B10 -34.5(10) . . . . ?
Zn2 B8 B9 B10 -141.8(8) . . . . ?
C1 B8 B9 B7 135.5(11) . . . . ?
B4 B8 B9 B7 102.8(11) . . . . ?
B3 B8 B9 B7 37.4(12) . . . . ?
Zn2 B8 B9 B7 -107.3(9) . . . . ?
C1 B8 B9 Zn1 34.4(9) . . . . ?
B4 B8 B9 Zn1 1.7(13) . . . . ?
B3 B8 B9 Zn1 -63.7(14) . . . . ?
B7 B8 B9 Zn1 -101.1(12) . . . . ?
Zn2 B8 B9 Zn1 151.5(9) . . . . ?
C1 B8 B9 Zn2 -117.1(6) . . . . ?
B4 B8 B9 Zn2 -149.9(8) . . . . ?
B3 B8 B9 Zn2 144.7(11) . . . . ?
B7 B8 B9 Zn2 107.3(9) . . . . ?
B10 B7 B9 C1 -101.4(10) . . . . ?
B3 B7 B9 C1 2.1(15) . . . . ?
B6 B7 B9 C1 -59.5(13) . . . . ?
B8 B7 B9 C1 38.5(9) . . . . ?
B3 B7 B9 B10 103.5(14) . . . . ?
B6 B7 B9 B10 41.9(11) . . . . ?
B8 B7 B9 B10 139.8(12) . . . . ?
B10 B7 B9 B8 -139.8(12) . . . . ?
B3 B7 B9 B8 -36.4(12) . . . . ?
B6 B7 B9 B8 -97.9(13) . . . . ?
B10 B7 B9 Zn1 -12.3(9) . . . . ?
B3 B7 B9 Zn1 91.2(13) . . . . ?
B6 B7 B9 Zn1 29.6(14) . . . . ?
B8 B7 B9 Zn1 127.6(9) . . . . ?
B10 B7 B9 Zn2 157.6(8) . . . . ?
B3 B7 B9 Zn2 -99.0(12) . . . . ?
B6 B7 B9 Zn2 -160.5(10) . . . . ?
B8 B7 B9 Zn2 -62.6(7) . . . . ?
C20 Zn1 B9 C1 -76.3(10) . . . . ?
B10 Zn1 B9 C1 114.9(9) . . . . ?
B11 Zn1 B9 C1 69.1(6) . . . . ?
C20 Zn1 B9 B10 168.8(10) . . . . ?
B11 Zn1 B9 B10 -45.7(7) . . . . ?
C20 Zn1 B9 B8 -105.6(13) . . . . ?
B10 Zn1 B9 B8 85.6(12) . . . . ?
B11 Zn1 B9 B8 39.9(10) . . . . ?
C20 Zn1 B9 B7 -179.5(10) . . . . ?
B10 Zn1 B9 B7 11.7(9) . . . . ?
B11 Zn1 B9 B7 -34.0(9) . . . . ?
C20 Zn1 B9 Zn2 19.6(14) . . . . ?
B10 Zn1 B9 Zn2 -149.3(12) . . . . ?
B11 Zn1 B9 Zn2 165.0(10) . . . . ?
C22 Zn2 B9 C1 -145.4(7) . . . . ?
N Zn2 B9 C1 40.8(7) . . . . ?
B8 Zn2 B9 C1 -50.7(7) . . . . ?
C22 Zn2 B9 B10 -6.5(18) . . . . ?
N Zn2 B9 B10 179.8(15) . . . . ?
B8 Zn2 B9 B10 88.3(16) . . . . ?
C22 Zn2 B9 B8 -94.7(7) . . . . ?
N Zn2 B9 B8 91.5(5) . . . . ?
C22 Zn2 B9 B7 -39.3(9) . . . . ?
N Zn2 B9 B7 146.9(7) . . . . ?
B8 Zn2 B9 B7 55.4(8) . . . . ?
C22 Zn2 B9 Zn1 124.0(9) . . . . ?
N Zn2 B9 Zn1 -49.7(9) . . . . ?
B8 Zn2 B9 Zn1 -141.3(11) . . . . ?
B3 B7 B10 B6 34.0(10) . . . . ?
B8 B7 B10 B6 96.4(12) . . . . ?
B9 B7 B10 B6 132.2(10) . . . . ?
B3 B7 B10 B9 -98.1(10) . . . . ?
B6 B7 B10 B9 -132.2(10) . . . . ?
B8 B7 B10 B9 -35.8(10) . . . . ?
B3 B7 B10 B11 -4.1(13) . . . . ?
B6 B7 B10 B11 -38.1(10) . . . . ?
B8 B7 B10 B11 58.3(14) . . . . ?
B9 B7 B10 B11 94.1(10) . . . . ?
B3 B7 B10 Zn1 -82.4(16) . . . . ?
B6 B7 B10 Zn1 -116.4(14) . . . . ?
B8 B7 B10 Zn1 -20(2) . . . . ?
B9 B7 B10 Zn1 15.8(13) . . . . ?
B5 B6 B10 B7 -100.7(18) . . . . ?
B3 B6 B10 B7 -34.1(13) . . . . ?
B11 B6 B10 B7 -136.8(11) . . . . ?
B5 B6 B10 B9 -57(2) . . . . ?
B3 B6 B10 B9 9.5(18) . . . . ?
B11 B6 B10 B9 -93.3(11) . . . . ?
B7 B6 B10 B9 43.6(10) . . . . ?
B5 B6 B10 B11 36.2(15) . . . . ?
B3 B6 B10 B11 102.8(14) . . . . ?
B7 B6 B10 B11 136.8(11) . . . . ?
B5 B6 B10 Zn1 23(2) . . . . ?
B3 B6 B10 Zn1 89.2(19) . . . . ?
B11 B6 B10 Zn1 -13.6(13) . . . . ?
B7 B6 B10 Zn1 123.3(13) . . . . ?
C1 B9 B10 B7 97.3(11) . . . . ?
B8 B9 B10 B7 35.4(10) . . . . ?
Zn1 B9 B10 B7 167.8(10) . . . . ?
Zn2 B9 B10 B7 -40.0(16) . . . . ?
C1 B9 B10 B6 54.4(15) . . . . ?
B8 B9 B10 B6 -7.5(14) . . . . ?
B7 B9 B10 B6 -42.9(12) . . . . ?
Zn1 B9 B10 B6 124.9(12) . . . . ?
Zn2 B9 B10 B6 -82.9(16) . . . . ?
C1 B9 B10 B11 -6.8(15) . . . . ?
B8 B9 B10 B11 -68.7(14) . . . . ?
B7 B9 B10 B11 -104.0(14) . . . . ?
Zn1 B9 B10 B11 63.8(10) . . . . ?
Zn2 B9 B10 B11 -144.0(13) . . . . ?
C1 B9 B10 Zn1 -70.5(8) . . . . ?
B8 B9 B10 Zn1 -132.4(8) . . . . ?
B7 B9 B10 Zn1 -167.8(10) . . . . ?
Zn2 B9 B10 Zn1 152.2(13) . . . . ?
C20 Zn1 B10 B7 -125(5) . . . . ?
B11 Zn1 B10 B7 95.7(16) . . . . ?
B9 Zn1 B10 B7 -14.7(12) . . . . ?
C20 Zn1 B10 B6 151(5) . . . . ?
B11 Zn1 B10 B6 12.4(13) . . . . ?
B9 Zn1 B10 B6 -98.0(15) . . . . ?
C20 Zn1 B10 B9 -111(5) . . . . ?
B11 Zn1 B10 B9 110.4(9) . . . . ?
C20 Zn1 B10 B11 139(5) . . . . ?
B9 Zn1 B10 B11 -110.4(9) . . . . ?
C19 C2 B11 B6 147.1(13) . . . . ?
C1 C2 B11 B6 -66.1(16) . . . . ?
B4 C2 B11 B6 2.9(15) . . . . ?
B5 C2 B11 B6 37.9(14) . . . . ?
C19 C2 B11 B10 -150.2(14) . . . . ?
C1 C2 B11 B10 -3.3(19) . . . . ?
B4 C2 B11 B10 65.6(16) . . . . ?
B5 C2 B11 B10 100.7(17) . . . . ?
C19 C2 B11 B5 109.1(15) . . . . ?
C1 C2 B11 B5 -104.0(15) . . . . ?
B4 C2 B11 B5 -35.1(13) . . . . ?
C19 C2 B11 Zn1 -91.7(12) . . . . ?
C1 C2 B11 Zn1 55.2(12) . . . . ?
B4 C2 B11 Zn1 124.1(9) . . . . ?
B5 C2 B11 Zn1 159.2(12) . . . . ?
B5 B6 B11 C2 -40.1(12) . . . . ?
B3 B6 B11 C2 1.3(17) . . . . ?
B10 B6 B11 C2 101.9(11) . . . . ?
B7 B6 B11 C2 64.5(15) . . . . ?
B5 B6 B11 B10 -141.9(13) . . . . ?
B3 B6 B11 B10 -100.6(14) . . . . ?
B7 B6 B11 B10 -37.4(10) . . . . ?
B3 B6 B11 B5 41.3(12) . . . . ?
B10 B6 B11 B5 141.9(13) . . . . ?
B7 B6 B11 B5 104.5(15) . . . . ?
B5 B6 B11 Zn1 -129.9(12) . . . . ?
B3 B6 B11 Zn1 -88.5(15) . . . . ?
B10 B6 B11 Zn1 12.0(11) . . . . ?
B7 B6 B11 Zn1 -25.3(17) . . . . ?
B7 B10 B11 C2 -58.5(16) . . . . ?
B6 B10 B11 C2 -97.5(16) . . . . ?
B9 B10 B11 C2 6.0(18) . . . . ?
Zn1 B10 B11 C2 71.1(12) . . . . ?
B7 B10 B11 B6 39.0(11) . . . . ?
B9 B10 B11 B6 103.5(14) . . . . ?
Zn1 B10 B11 B6 168.6(11) . . . . ?
B7 B10 B11 B5 6.2(13) . . . . ?
B6 B10 B11 B5 -32.8(11) . . . . ?
B9 B10 B11 B5 70.7(13) . . . . ?
Zn1 B10 B11 B5 135.8(9) . . . . ?
B7 B10 B11 Zn1 -129.6(9) . . . . ?
B6 B10 B11 Zn1 -168.6(11) . . . . ?
B9 B10 B11 Zn1 -65.0(9) . . . . ?
B6 B5 B11 C2 134.9(14) . . . . ?
B4 B5 B11 C2 31.8(11) . . . . ?
B3 B5 B11 C2 94.9(11) . . . . ?
C2 B5 B11 B6 -134.9(14) . . . . ?
B4 B5 B11 B6 -103.1(17) . . . . ?
B3 B5 B11 B6 -40.0(12) . . . . ?
B6 B5 B11 B10 34.1(11) . . . . ?
C2 B5 B11 B10 -100.8(11) . . . . ?
B4 B5 B11 B10 -69.1(15) . . . . ?
B3 B5 B11 B10 -5.9(13) . . . . ?
B6 B5 B11 Zn1 103.1(18) . . . . ?
C2 B5 B11 Zn1 -31.8(18) . . . . ?
B4 B5 B11 Zn1 0(3) . . . . ?
B3 B5 B11 Zn1 63(2) . . . . ?
C20 Zn1 B11 C2 73.9(13) . . . . ?
B10 Zn1 B11 C2 -114.3(12) . . . . ?
B9 Zn1 B11 C2 -69.2(8) . . . . ?
C20 Zn1 B11 B6 176.6(12) . . . . ?
B10 Zn1 B11 B6 -11.7(11) . . . . ?
B9 Zn1 B11 B6 33.4(11) . . . . ?
C20 Zn1 B11 B10 -171.7(9) . . . . ?
B9 Zn1 B11 B10 45.1(7) . . . . ?
C20 Zn1 B11 B5 102(2) . . . . ?
B10 Zn1 B11 B5 -86(2) . . . . ?
B9 Zn1 B11 B5 -41.4(19) . . . . ?
