#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017738.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017738
loop_
_publ_author_name
'Kumar, Mukesh'
'Papish, Elizabeth T.'
'Zeller, Matthias'
_publ_section_title
;
 Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)
;
_journal_coeditor_code           BM3097
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m197
_journal_page_last               m200
_journal_paper_doi               10.1107/S0108270110024674
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C2 H5) (C24 H40 B N6)]'
_chemical_formula_moiety         'C26 H45 B N6 Zn'
_chemical_formula_sum            'C26 H45 B N6 Zn'
_chemical_formula_weight         517.86
_chemical_name_systematic
;
Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2112(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.830(4)
_cell_length_b                   9.8047(12)
_cell_length_c                   19.170(2)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9955
_cell_measurement_theta_min      2.3565
_cell_volume                     5535.2(11)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2 (Bruker, 2009)'
_computing_publication_material
;
SHELXTL (Bruker, 2003; Sheldrick, 2008) , publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37325
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0609
_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)+(0.0114P)²+33.3251P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                11426
_reflns_number_total             13453
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3097.cif
_cod_data_source_block           Ipm
_cod_original_cell_volume        5535.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017738
_cod_database_fobs_code          2017738
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.10915(14) 0.8880(4) 0.4440(2) 0.0122(8) Uani d . 1 . .
H H1 0.1017 0.8614 0.4895 0.015 Uiso calc R 1 . .
B B2 0.38868(14) 0.1265(4) 0.3348(2) 0.0121(8) Uani d . 1 . .
H H2 0.3954 0.1513 0.3875 0.015 Uiso calc R 1 . .
C C1 0.02598(14) 0.7054(5) 0.4440(2) 0.0219(9) Uani d . 1 . .
H H1A 0.0505 0.6520 0.4769 0.033 Uiso calc R 1 . .
H H1B -0.0020 0.6513 0.4303 0.033 Uiso calc R 1 . .
H H1C 0.0212 0.7889 0.4688 0.033 Uiso calc R 1 . .
C C2 0.03872(13) 0.7422(4) 0.3766(2) 0.0165(8) Uani d . 1 . .
C C3 0.01919(13) 0.7003(4) 0.3054(2) 0.0158(7) Uani d . 1 . .
H H3 -0.0066 0.6431 0.2877 0.019 Uiso calc R 1 . .
C C4 0.04513(12) 0.7593(4) 0.2646(2) 0.0133(7) Uani d . 1 . .
C C5 0.03850(13) 0.7411(4) 0.1830(2) 0.0158(7) Uani d . 1 . .
C C6 0.08421(13) 0.7117(4) 0.1697(2) 0.0169(8) Uani d . 1 . .
H H6A 0.1048 0.7889 0.1871 0.025 Uiso calc R 1 . .
H H6B 0.0796 0.6985 0.1173 0.025 Uiso calc R 1 . .
H H6C 0.0975 0.6290 0.1962 0.025 Uiso calc R 1 . .
C C7 0.01717(14) 0.8709(4) 0.1431(2) 0.0195(8) Uani d . 1 . .
H H7A -0.0125 0.8861 0.1509 0.029 Uiso calc R 1 . .
H H7B 0.0133 0.8609 0.0908 0.029 Uiso calc R 1 . .
H H7C 0.0371 0.9488 0.1622 0.029 Uiso calc R 1 . .
C C8 0.00636(14) 0.6207(4) 0.1544(2) 0.0209(8) Uani d . 1 . .
H H8A 0.0192 0.5378 0.1811 0.031 Uiso calc R 1 . .
H H8B 0.0026 0.6078 0.1022 0.031 Uiso calc R 1 . .
H H8C -0.0232 0.6397 0.1615 0.031 Uiso calc R 1 . .
C C9 0.08425(15) 1.1014(4) 0.5473(2) 0.0204(8) Uani d . 1 . .
H H9A 0.0577 1.0414 0.5326 0.031 Uiso calc R 1 . .
H H9B 0.0765 1.1846 0.5692 0.031 Uiso calc R 1 . .
H H9C 0.1091 1.0542 0.5831 0.031 Uiso calc R 1 . .
C C10 0.09869(13) 1.1376(4) 0.4821(2) 0.0144(7) Uani d . 1 . .
C C11 0.10597(13) 1.2648(4) 0.4566(2) 0.0163(8) Uani d . 1 . .
H H11 0.1025 1.3505 0.4774 0.020 Uiso calc R 1 . .
C C12 0.11939(12) 1.2426(4) 0.3947(2) 0.0134(7) Uani d . 1 . .
C C13 0.13382(13) 1.3477(4) 0.3476(2) 0.0167(8) Uani d . 1 . .
C C14 0.10494(16) 1.3344(4) 0.2678(2) 0.0235(9) Uani d . 1 . .
H H14A 0.1060 1.2400 0.2516 0.035 Uiso calc R 1 . .
H H14B 0.1168 1.3954 0.2374 0.035 Uiso calc R 1 . .
H H14C 0.0734 1.3591 0.2634 0.035 Uiso calc R 1 . .
C C15 0.18442(14) 1.3259(4) 0.3548(3) 0.0234(9) Uani d . 1 . .
H H15A 0.2025 1.3406 0.4057 0.035 Uiso calc R 1 . .
H H15B 0.1939 1.3907 0.3232 0.035 Uiso calc R 1 . .
H H15C 0.1891 1.2326 0.3402 0.035 Uiso calc R 1 . .
C C16 0.12876(15) 1.4921(4) 0.3757(2) 0.0208(8) Uani d . 1 . .
H H16A 0.0973 1.5060 0.3760 0.031 Uiso calc R 1 . .
H H16B 0.1365 1.5597 0.3437 0.031 Uiso calc R 1 . .
H H16C 0.1492 1.5024 0.4254 0.031 Uiso calc R 1 . .
C C17 0.17950(15) 0.7435(5) 0.5763(2) 0.0234(9) Uani d . 1 . .
H H17A 0.1736 0.8289 0.5985 0.035 Uiso calc R 1 . .
H H17B 0.2063 0.6989 0.6089 0.035 Uiso calc R 1 . .
H H17C 0.1532 0.6830 0.5683 0.035 Uiso calc R 1 . .
C C18 0.18770(13) 0.7734(4) 0.5050(2) 0.0166(8) Uani d . 1 . .
C C19 0.22534(13) 0.7453(4) 0.4827(2) 0.0181(8) Uani d . 1 . .
H H19 0.2523 0.7009 0.5104 0.022 Uiso calc R 1 . .
C C20 0.21608(13) 0.7944(4) 0.4121(2) 0.0155(7) Uani d . 1 . .
C C21 0.24586(14) 0.7872(4) 0.3614(2) 0.0218(9) Uani d . 1 . .
C C22 0.26036(16) 0.9313(5) 0.3458(3) 0.0289(10) Uani d . 1 . .
H H22A 0.2334 0.9853 0.3216 0.043 Uiso calc R 1 . .
H H22B 0.2800 0.9252 0.3140 0.043 Uiso calc R 1 . .
H H22C 0.2770 0.9753 0.3919 0.043 Uiso calc R 1 . .
C C23 0.22065(16) 0.7149(5) 0.2905(3) 0.0268(10) Uani d . 1 . .
H H23A 0.2133 0.6215 0.3014 0.040 Uiso calc R 1 . .
H H23B 0.2399 0.7125 0.2580 0.040 Uiso calc R 1 . .
H H23C 0.1925 0.7643 0.2666 0.040 Uiso calc R 1 . .
C C24 0.28859(16) 0.7052(6) 0.3987(3) 0.0363(12) Uani d . 1 . .
H H24A 0.3057 0.7517 0.4437 0.055 Uiso calc R 1 . .
H H24B 0.3075 0.6974 0.3658 0.055 Uiso calc R 1 . .
H H24C 0.2799 0.6139 0.4107 0.055 Uiso calc R 1 . .
C C25 0.15095(14) 1.0251(4) 0.2180(2) 0.0178(8) Uani d . 1 . .
H H25A 0.1703 1.1068 0.2334 0.021 Uiso calc R 1 . .
H H25B 0.1709 0.9525 0.2089 0.021 Uiso calc R 1 . .
C C26 0.11739(16) 1.0597(5) 0.1438(2) 0.0258(9) Uani d . 1 . .
H H26A 0.1016 0.9766 0.1215 0.039 Uiso calc R 1 . .
H H26B 0.1339 1.0985 0.1119 0.039 Uiso calc R 1 . .
H H26C 0.0952 1.1262 0.1504 0.039 Uiso calc R 1 . .
C C27 0.40993(16) -0.0927(4) 0.4599(2) 0.0224(9) Uani d . 1 . .
H H27A 0.4384 -0.0410 0.4737 0.034 Uiso calc R 1 . .
H H27B 0.4139 -0.1775 0.4881 0.034 Uiso calc R 1 . .
H H27C 0.3859 -0.0381 0.4701 0.034 Uiso calc R 1 . .
C C28 0.39707(13) -0.1255(4) 0.3804(2) 0.0154(7) Uani d . 1 . .
C C29 0.39143(13) -0.2511(4) 0.3463(2) 0.0161(7) Uani d . 1 . .
H H29 0.3954 -0.3377 0.3695 0.019 Uiso calc R 1 . .
C C30 0.37888(12) -0.2264(4) 0.2715(2) 0.0140(7) Uani d . 1 . .
C C31 0.36579(14) -0.3297(4) 0.2107(2) 0.0164(8) Uani d . 1 . .
C C32 0.31573(14) -0.3066(4) 0.1668(2) 0.0235(9) Uani d . 1 . .
H H32A 0.2962 -0.3282 0.1975 0.035 Uiso calc R 1 . .
H H32B 0.3078 -0.3660 0.1237 0.035 Uiso calc R 1 . .
H H32C 0.3113 -0.2111 0.1513 0.035 Uiso calc R 1 . .
C C33 0.39644(15) -0.3141(4) 0.1614(2) 0.0209(8) Uani d . 1 . .
H H33A 0.3955 -0.2195 0.1446 0.031 Uiso calc R 1 . .
H H33B 0.3858 -0.3749 0.1191 0.031 Uiso calc R 1 . .
H H33C 0.4277 -0.3381 0.1888 0.031 Uiso calc R 1 . .
C C34 0.37084(15) -0.4754(4) 0.2417(2) 0.0223(9) Uani d . 1 . .
H H34A 0.4022 -0.4899 0.2720 0.033 Uiso calc R 1 . .
H H34B 0.3633 -0.5411 0.2014 0.033 Uiso calc R 1 . .
H H34C 0.3502 -0.4879 0.2715 0.033 Uiso calc R 1 . .
C C35 0.32025(15) 0.2888(5) 0.3961(2) 0.0246(9) Uani d . 1 . .
H H35A 0.3254 0.2041 0.4245 0.037 Uiso calc R 1 . .
H H35B 0.2937 0.3359 0.4025 0.037 Uiso calc R 1 . .
H H35C 0.3470 0.3477 0.4130 0.037 Uiso calc R 1 . .
C C36 0.31219(13) 0.2563(4) 0.3172(2) 0.0163(8) Uani d . 1 . .
C C37 0.27593(14) 0.2899(4) 0.2584(2) 0.0181(8) Uani d . 1 . .
H H37 0.2498 0.3405 0.2594 0.022 Uiso calc R 1 . .
C C38 0.28479(13) 0.2355(4) 0.1970(2) 0.0164(8) Uani d . 1 . .
C C39 0.25522(13) 0.2432(4) 0.1183(2) 0.0185(8) Uani d . 1 . .
C C40 0.23974(15) 0.0986(4) 0.0914(2) 0.0239(9) Uani d . 1 . .
H H40A 0.2664 0.0419 0.0943 0.036 Uiso calc R 1 . .
H H40B 0.2203 0.1026 0.0407 0.036 Uiso calc R 1 . .
H H40C 0.2226 0.0590 0.1222 0.036 Uiso calc R 1 . .
C C41 0.28123(15) 0.3081(4) 0.0698(2) 0.0218(9) Uani d . 1 . .
H H41A 0.2886 0.4029 0.0849 0.033 Uiso calc R 1 . .
H H41B 0.2624 0.3058 0.0188 0.033 Uiso calc R 1 . .
H H41C 0.3093 0.2570 0.0749 0.033 Uiso calc R 1 . .
C C42 0.21318(15) 0.3301(5) 0.1132(3) 0.0291(10) Uani d . 1 . .
H H42A 0.1962 0.2901 0.1440 0.044 Uiso calc R 1 . .
H H42B 0.1938 0.3330 0.0625 0.044 Uiso calc R 1 . .
H H42C 0.2226 0.4230 0.1300 0.044 Uiso calc R 1 . .
C C43 0.47376(15) 0.2988(5) 0.4188(2) 0.0227(9) Uani d . 1 . .
H H43A 0.5015 0.3541 0.4327 0.034 Uiso calc R 1 . .
H H43B 0.4790 0.2136 0.4467 0.034 Uiso calc R 1 . .
H H43C 0.4490 0.3495 0.4293 0.034 Uiso calc R 1 . .
C C44 0.46119(13) 0.2673(4) 0.3391(2) 0.0159(7) Uani d . 1 . .
C C45 0.48138(14) 0.3104(4) 0.2878(2) 0.0168(8) Uani d . 1 . .
H H45 0.5076 0.3664 0.2962 0.020 Uiso calc R 1 . .
C C46 0.45597(12) 0.2558(4) 0.2212(2) 0.0128(7) Uani d . 1 . .
C C47 0.46377(13) 0.2750(4) 0.1475(2) 0.0148(7) Uani d . 1 . .
C C48 0.41875(14) 0.3035(4) 0.0889(2) 0.0174(8) Uani d . 1 . .
H H48A 0.3976 0.2283 0.0877 0.026 Uiso calc R 1 . .
H H48B 0.4241 0.3116 0.0412 0.026 Uiso calc R 1 . .
H H48C 0.4057 0.3887 0.1004 0.026 Uiso calc R 1 . .
C C49 0.48597(14) 0.1451(4) 0.1289(2) 0.0188(8) Uani d . 1 . .
H H49A 0.5153 0.1304 0.1657 0.028 Uiso calc R 1 . .
H H49B 0.4906 0.1552 0.0807 0.028 Uiso calc R 1 . .
H H49C 0.4661 0.0667 0.1283 0.028 Uiso calc R 1 . .
C C50 0.49583(14) 0.3957(4) 0.1507(2) 0.0199(8) Uani d . 1 . .
H H50A 0.4826 0.4783 0.1650 0.030 Uiso calc R 1 . .
H H50B 0.5002 0.4094 0.1026 0.030 Uiso calc R 1 . .
H H50C 0.5252 0.3768 0.1867 0.030 Uiso calc R 1 . .
C C51 0.35140(13) -0.0071(4) 0.0690(2) 0.0154(7) Uani d . 1 . .
H H51A 0.3323 -0.0895 0.0653 0.018 Uiso calc R 1 . .
H H51B 0.3315 0.0646 0.0398 0.018 Uiso calc R 1 . .
C C52 0.38671(14) -0.0406(4) 0.0294(2) 0.0202(8) Uani d . 1 . .
H H52A 0.4028 0.0429 0.0236 0.030 Uiso calc R 1 . .
H H52B 0.3714 -0.0790 -0.0188 0.030 Uiso calc R 1 . .
H H52C 0.4085 -0.1071 0.0581 0.030 Uiso calc R 1 . .
N N1 0.07416(11) 0.8235(3) 0.37747(17) 0.0130(6) Uani d . 1 . .
N N2 0.07820(11) 0.8363(3) 0.30836(17) 0.0135(6) Uani d . 1 . .
N N3 0.10780(10) 1.0444(3) 0.43703(17) 0.0134(6) Uani d . 1 . .
N N4 0.12036(10) 1.1068(3) 0.38171(17) 0.0134(6) Uani d . 1 . .
N N5 0.15731(11) 0.8374(3) 0.44899(17) 0.0137(6) Uani d . 1 . .
N N6 0.17462(11) 0.8519(3) 0.39089(17) 0.0137(6) Uani d . 1 . .
N N7 0.38866(11) -0.0302(3) 0.32734(17) 0.0128(6) Uani d . 1 . .
N N8 0.37763(11) -0.0904(3) 0.25954(17) 0.0137(6) Uani d . 1 . .
N N9 0.34166(11) 0.1835(3) 0.29208(17) 0.0129(6) Uani d . 1 . .
N N10 0.32505(11) 0.1698(3) 0.21716(17) 0.0141(6) Uani d . 1 . .
N N11 0.42532(10) 0.1884(3) 0.30429(17) 0.0119(6) Uani d . 1 . .
N N12 0.42219(11) 0.1794(3) 0.23178(17) 0.0128(6) Uani d . 1 . .
Zn Zn1 0.132352(15) 0.96558(4) 0.30485(2) 0.01270(10) Uani d . 1 . .
Zn Zn2 0.367862(15) 0.05383(4) 0.17327(2) 0.01217(10) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 B1 N5 . . 109.1(3) ?
N3 B1 N1 . . 110.0(3) ?
N5 B1 N1 . . 110.2(3) ?
N3 B1 H1 . . 109.2 ?
N5 B1 H1 . . 109.2 ?
N1 B1 H1 . . 109.2 ?
N11 B2 N7 . . 109.7(3) ?
N11 B2 N9 . . 109.5(3) ?
N7 B2 N9 . . 109.7(3) ?
N11 B2 H2 . . 109.3 ?
N7 B2 H2 . . 109.3 ?
N9 B2 H2 . . 109.3 ?
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 ?
N1 C2 C3 . . 107.7(3) ?
N1 C2 C1 . . 123.3(4) ?
C3 C2 C1 . . 129.1(4) ?
C2 C3 C4 . . 105.9(3) ?
C2 C3 H3 . . 127.0 ?
C4 C3 H3 . . 127.0 ?
N2 C4 C3 . . 109.7(3) ?
N2 C4 C5 . . 123.5(3) ?
C3 C4 C5 . . 126.8(3) ?
C4 C5 C7 . . 108.8(3) ?
C4 C5 C6 . . 110.0(3) ?
C7 C5 C6 . . 110.7(3) ?
C4 C5 C8 . . 109.5(3) ?
C7 C5 C8 . . 108.9(3) ?
C6 C5 C8 . . 108.9(3) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N3 C10 C11 . . 107.4(3) ?
N3 C10 C9 . . 123.4(3) ?
C11 C10 C9 . . 129.2(4) ?
C10 C11 C12 . . 106.4(3) ?
C10 C11 H11 . . 126.8 ?
C12 C11 H11 . . 126.8 ?
N4 C12 C11 . . 109.9(3) ?
N4 C12 C13 . . 121.9(3) ?
C11 C12 C13 . . 128.1(3) ?
C12 C13 C14 . . 110.5(3) ?
C12 C13 C15 . . 108.6(3) ?
C14 C13 C15 . . 110.7(4) ?
C12 C13 C16 . . 109.6(3) ?
C14 C13 C16 . . 109.9(3) ?
C15 C13 C16 . . 107.5(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 H17A . . 109.5 ?
C18 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C18 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N5 C18 C19 . . 107.2(3) ?
N5 C18 C17 . . 123.6(4) ?
C19 C18 C17 . . 129.2(4) ?
C18 C19 C20 . . 106.5(3) ?
C18 C19 H19 . . 126.7 ?
C20 C19 H19 . . 126.7 ?
N6 C20 C19 . . 110.1(3) ?
N6 C20 C21 . . 121.7(3) ?
C19 C20 C21 . . 128.2(4) ?
C20 C21 C23 . . 110.2(3) ?
C20 C21 C24 . . 108.9(3) ?
C23 C21 C24 . . 108.3(4) ?
C20 C21 C22 . . 110.3(4) ?
C23 C21 C22 . . 110.8(4) ?
C24 C21 C22 . . 108.3(4) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 Zn1 . . 123.9(3) ?
C26 C25 H25A . . 106.4 ?
Zn1 C25 H25A . . 106.4 ?
C26 C25 H25B . . 106.4 ?
Zn1 C25 H25B . . 106.4 ?
H25A C25 H25B . . 106.4 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N7 C28 C29 . . 107.0(3) ?
N7 C28 C27 . . 123.7(4) ?
C29 C28 C27 . . 129.3(4) ?
C28 C29 C30 . . 106.9(3) ?
C28 C29 H29 . . 126.6 ?
C30 C29 H29 . . 126.6 ?
N8 C30 C29 . . 109.4(3) ?
N8 C30 C31 . . 123.0(3) ?
C29 C30 C31 . . 127.5(3) ?
C30 C31 C33 . . 109.8(3) ?
C30 C31 C34 . . 110.7(3) ?
C33 C31 C34 . . 108.7(3) ?
C30 C31 C32 . . 108.7(3) ?
C33 C31 C32 . . 110.5(3) ?
C34 C31 C32 . . 108.6(3) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 H35A . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C36 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N9 C36 C37 . . 107.7(3) ?
N9 C36 C35 . . 123.1(4) ?
C37 C36 C35 . . 129.2(4) ?
C36 C37 C38 . . 106.7(4) ?
C36 C37 H37 . . 126.7 ?
C38 C37 H37 . . 126.7 ?
N10 C38 C37 . . 109.6(3) ?
N10 C38 C39 . . 122.7(3) ?
C37 C38 C39 . . 127.7(4) ?
C38 C39 C42 . . 109.8(3) ?
C38 C39 C41 . . 110.8(3) ?
C42 C39 C41 . . 108.4(4) ?
C38 C39 C40 . . 108.8(3) ?
C42 C39 C40 . . 108.6(3) ?
C41 C39 C40 . . 110.3(3) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
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 ?
N11 C44 C45 . . 107.5(3) ?
N11 C44 C43 . . 123.3(3) ?
C45 C44 C43 . . 129.2(4) ?
C44 C45 C46 . . 106.7(3) ?
C44 C45 H45 . . 126.7 ?
C46 C45 H45 . . 126.7 ?
N12 C46 C45 . . 109.0(3) ?
N12 C46 C47 . . 123.6(3) ?
C45 C46 C47 . . 127.4(3) ?
C46 C47 C48 . . 110.3(3) ?
C46 C47 C50 . . 109.7(3) ?
C48 C47 C50 . . 108.9(3) ?
C46 C47 C49 . . 108.5(3) ?
C48 C47 C49 . . 110.5(3) ?
C50 C47 C49 . . 108.9(3) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 Zn2 . . 123.4(3) ?
C52 C51 H51A . . 106.5 ?
Zn2 C51 H51A . . 106.5 ?
C52 C51 H51B . . 106.5 ?
Zn2 C51 H51B . . 106.5 ?
H51A C51 H51B . . 106.5 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C2 N1 N2 . . 110.3(3) ?
C2 N1 B1 . . 128.3(3) ?
N2 N1 B1 . . 121.3(3) ?
C4 N2 N1 . . 106.4(3) ?
C4 N2 Zn1 . . 141.1(3) ?
N1 N2 Zn1 . . 112.6(2) ?
C10 N3 N4 . . 110.7(3) ?
C10 N3 B1 . . 128.8(3) ?
N4 N3 B1 . . 120.2(3) ?
C12 N4 N3 . . 105.5(3) ?
C12 N4 Zn1 . . 141.5(3) ?
N3 N4 Zn1 . . 113.0(2) ?
C18 N5 N6 . . 110.3(3) ?
C18 N5 B1 . . 128.8(3) ?
N6 N5 B1 . . 120.9(3) ?
C20 N6 N5 . . 105.9(3) ?
C20 N6 Zn1 . . 140.8(3) ?
N5 N6 Zn1 . . 113.1(2) ?
C28 N7 N8 . . 110.7(3) ?
C28 N7 B2 . . 128.7(3) ?
N8 N7 B2 . . 120.5(3) ?
C30 N8 N7 . . 106.0(3) ?
C30 N8 Zn2 . . 141.0(3) ?
N7 N8 Zn2 . . 112.8(2) ?
C36 N9 N10 . . 109.9(3) ?
C36 N9 B2 . . 128.8(3) ?
N10 N9 B2 . . 121.2(3) ?
C38 N10 N9 . . 106.2(3) ?
C38 N10 Zn2 . . 141.1(3) ?
N9 N10 Zn2 . . 112.7(2) ?
C44 N11 N12 . . 109.8(3) ?
C44 N11 B2 . . 128.5(3) ?
N12 N11 B2 . . 121.4(3) ?
C46 N12 N11 . . 107.0(3) ?
C46 N12 Zn2 . . 140.4(3) ?
N11 N12 Zn2 . . 112.5(2) ?
C25 Zn1 N6 . . 123.07(15) ?
C25 Zn1 N2 . . 128.67(15) ?
N6 Zn1 N2 . . 88.23(12) ?
C25 Zn1 N4 . . 122.43(14) ?
N6 Zn1 N4 . . 89.77(12) ?
N2 Zn1 N4 . . 93.86(12) ?
C51 Zn2 N10 . . 123.95(14) ?
C51 Zn2 N12 . . 129.08(14) ?
N10 Zn2 N12 . . 88.00(12) ?
C51 Zn2 N8 . . 120.89(14) ?
N10 Zn2 N8 . . 90.55(12) ?
N12 Zn2 N8 . . 93.84(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N3 . 1.539(5) ?
B1 N5 . 1.541(5) ?
B1 N1 . 1.541(5) ?
B1 H1 . 1.0000 ?
B2 N11 . 1.542(5) ?
B2 N7 . 1.543(5) ?
B2 N9 . 1.543(5) ?
B2 H2 . 1.0000 ?
C1 C2 . 1.502(6) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 N1 . 1.348(5) ?
C2 C3 . 1.381(5) ?
C3 C4 . 1.398(5) ?
C3 H3 . 0.9500 ?
C4 N2 . 1.344(5) ?
C4 C5 . 1.528(5) ?
C5 C7 . 1.529(5) ?
C5 C6 . 1.532(5) ?
C5 C8 . 1.535(5) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.488(5) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 N3 . 1.343(5) ?
C10 C11 . 1.382(5) ?
C11 C12 . 1.384(5) ?
C11 H11 . 0.9500 ?
C12 N4 . 1.356(5) ?
C12 C13 . 1.522(5) ?
C13 C14 . 1.530(6) ?
C13 C15 . 1.539(6) ?
C13 C16 . 1.540(5) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.490(6) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 N5 . 1.353(5) ?
C18 C19 . 1.378(6) ?
C19 C20 . 1.386(5) ?
C19 H19 . 0.9500 ?
C20 N6 . 1.345(5) ?
C20 C21 . 1.523(6) ?
C21 C23 . 1.526(6) ?
C21 C24 . 1.528(6) ?
C21 C22 . 1.538(6) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.529(6) ?
C25 Zn1 . 2.002(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.492(6) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 N7 . 1.348(5) ?
C28 C29 . 1.380(5) ?
C29 C30 . 1.391(5) ?
C29 H29 . 0.9500 ?
C30 N8 . 1.352(5) ?
C30 C31 . 1.506(5) ?
C31 C33 . 1.530(5) ?
C31 C34 . 1.537(5) ?
C31 C32 . 1.540(6) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.492(6) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 N9 . 1.352(5) ?
C36 C37 . 1.373(6) ?
C37 C38 . 1.391(5) ?
C37 H37 . 0.9500 ?
C38 N10 . 1.349(5) ?
C38 C39 . 1.516(5) ?
C39 C42 . 1.530(6) ?
C39 C41 . 1.533(6) ?
C39 C40 . 1.536(6) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 C44 . 1.494(5) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 N11 . 1.353(5) ?
C44 C45 . 1.376(5) ?
C45 C46 . 1.392(5) ?
C45 H45 . 0.9500 ?
C46 N12 . 1.346(5) ?
C46 C47 . 1.514(5) ?
C47 C48 . 1.530(5) ?
C47 C50 . 1.532(5) ?
C47 C49 . 1.537(5) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C51 C52 . 1.535(5) ?
C51 Zn2 . 2.003(4) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
N1 N2 . 1.373(4) ?
N2 Zn1 . 2.113(3) ?
N3 N4 . 1.375(4) ?
N4 Zn1 . 2.133(3) ?
N5 N6 . 1.377(4) ?
N6 Zn1 . 2.095(3) ?
N7 N8 . 1.375(4) ?
N8 Zn2 . 2.128(3) ?
N9 N10 . 1.381(4) ?
N10 Zn2 . 2.098(3) ?
N11 N12 . 1.367(4) ?
N12 Zn2 . 2.114(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . 0.7(4) ?
C1 C2 C3 C4 . . . . -177.4(4) ?
C2 C3 C4 N2 . . . . -1.5(4) ?
C2 C3 C4 C5 . . . . 178.0(4) ?
N2 C4 C5 C7 . . . . -75.4(4) ?
C3 C4 C5 C7 . . . . 105.2(4) ?
N2 C4 C5 C6 . . . . 46.0(5) ?
C3 C4 C5 C6 . . . . -133.4(4) ?
N2 C4 C5 C8 . . . . 165.6(3) ?
C3 C4 C5 C8 . . . . -13.8(5) ?
N3 C10 C11 C12 . . . . 0.4(4) ?
C9 C10 C11 C12 . . . . 179.4(4) ?
C10 C11 C12 N4 . . . . 0.2(4) ?
C10 C11 C12 C13 . . . . -176.8(4) ?
N4 C12 C13 C14 . . . . 58.5(5) ?
C11 C12 C13 C14 . . . . -124.8(4) ?
N4 C12 C13 C15 . . . . -63.0(5) ?
C11 C12 C13 C15 . . . . 113.7(4) ?
N4 C12 C13 C16 . . . . 179.8(3) ?
C11 C12 C13 C16 . . . . -3.5(5) ?
N5 C18 C19 C20 . . . . -0.1(5) ?
C17 C18 C19 C20 . . . . -179.7(4) ?
C18 C19 C20 N6 . . . . 0.5(5) ?
C18 C19 C20 C21 . . . . -178.7(4) ?
N6 C20 C21 C23 . . . . -56.3(5) ?
C19 C20 C21 C23 . . . . 122.8(4) ?
N6 C20 C21 C24 . . . . -175.0(4) ?
C19 C20 C21 C24 . . . . 4.1(6) ?
N6 C20 C21 C22 . . . . 66.3(5) ?
C19 C20 C21 C22 . . . . -114.6(5) ?
N7 C28 C29 C30 . . . . -0.7(4) ?
C27 C28 C29 C30 . . . . 179.3(4) ?
C28 C29 C30 N8 . . . . 1.2(4) ?
C28 C29 C30 C31 . . . . -175.6(4) ?
N8 C30 C31 C33 . . . . 59.9(5) ?
C29 C30 C31 C33 . . . . -123.7(4) ?
N8 C30 C31 C34 . . . . 179.9(3) ?
C29 C30 C31 C34 . . . . -3.7(6) ?
N8 C30 C31 C32 . . . . -61.0(5) ?
C29 C30 C31 C32 . . . . 115.4(4) ?
N9 C36 C37 C38 . . . . -0.4(4) ?
C35 C36 C37 C38 . . . . -179.9(4) ?
C36 C37 C38 N10 . . . . 0.3(5) ?
C36 C37 C38 C39 . . . . 179.6(4) ?
N10 C38 C39 C42 . . . . -177.3(4) ?
C37 C38 C39 C42 . . . . 3.4(6) ?
N10 C38 C39 C41 . . . . -57.5(5) ?
C37 C38 C39 C41 . . . . 123.2(4) ?
N10 C38 C39 C40 . . . . 63.9(5) ?
C37 C38 C39 C40 . . . . -115.4(5) ?
N11 C44 C45 C46 . . . . 0.7(4) ?
C43 C44 C45 C46 . . . . -178.3(4) ?
C44 C45 C46 N12 . . . . -1.5(4) ?
C44 C45 C46 C47 . . . . 179.0(4) ?
N12 C46 C47 C48 . . . . 44.8(5) ?
C45 C46 C47 C48 . . . . -135.8(4) ?
N12 C46 C47 C50 . . . . 164.7(3) ?
C45 C46 C47 C50 . . . . -15.9(5) ?
N12 C46 C47 C49 . . . . -76.5(4) ?
C45 C46 C47 C49 . . . . 103.0(4) ?
C3 C2 N1 N2 . . . . 0.2(4) ?
C1 C2 N1 N2 . . . . 178.5(4) ?
C3 C2 N1 B1 . . . . -175.2(3) ?
C1 C2 N1 B1 . . . . 3.1(6) ?
N3 B1 N1 C2 . . . . -120.5(4) ?
N5 B1 N1 C2 . . . . 119.2(4) ?
N3 B1 N1 N2 . . . . 64.5(4) ?
N5 B1 N1 N2 . . . . -55.8(4) ?
C3 C4 N2 N1 . . . . 1.6(4) ?
C5 C4 N2 N1 . . . . -177.9(3) ?
C3 C4 N2 Zn1 . . . . -178.5(3) ?
C5 C4 N2 Zn1 . . . . 2.1(6) ?
C2 N1 N2 C4 . . . . -1.2(4) ?
B1 N1 N2 C4 . . . . 174.6(3) ?
C2 N1 N2 Zn1 . . . . 178.9(2) ?
B1 N1 N2 Zn1 . . . . -5.3(4) ?
C11 C10 N3 N4 . . . . -0.8(4) ?
C9 C10 N3 N4 . . . . -179.9(3) ?
C11 C10 N3 B1 . . . . 174.2(4) ?
C9 C10 N3 B1 . . . . -4.9(6) ?
N5 B1 N3 C10 . . . . -118.8(4) ?
N1 B1 N3 C10 . . . . 120.2(4) ?
N5 B1 N3 N4 . . . . 55.8(4) ?
N1 B1 N3 N4 . . . . -65.2(4) ?
C11 C12 N4 N3 . . . . -0.7(4) ?
C13 C12 N4 N3 . . . . 176.6(3) ?
C11 C12 N4 Zn1 . . . . 176.6(3) ?
C13 C12 N4 Zn1 . . . . -6.1(6) ?
C10 N3 N4 C12 . . . . 0.9(4) ?
B1 N3 N4 C12 . . . . -174.6(3) ?
C10 N3 N4 Zn1 . . . . -177.3(2) ?
B1 N3 N4 Zn1 . . . . 7.2(4) ?
C19 C18 N5 N6 . . . . -0.3(4) ?
C17 C18 N5 N6 . . . . 179.3(4) ?
C19 C18 N5 B1 . . . . 178.3(4) ?
C17 C18 N5 B1 . . . . -2.0(6) ?
N3 B1 N5 C18 . . . . 115.8(4) ?
N1 B1 N5 C18 . . . . -123.3(4) ?
N3 B1 N5 N6 . . . . -65.7(4) ?
N1 B1 N5 N6 . . . . 55.2(4) ?
C19 C20 N6 N5 . . . . -0.7(4) ?
C21 C20 N6 N5 . . . . 178.6(3) ?
C19 C20 N6 Zn1 . . . . 172.7(3) ?
C21 C20 N6 Zn1 . . . . -8.1(6) ?
C18 N5 N6 C20 . . . . 0.6(4) ?
B1 N5 N6 C20 . . . . -178.1(3) ?
C18 N5 N6 Zn1 . . . . -174.8(2) ?
B1 N5 N6 Zn1 . . . . 6.4(4) ?
C29 C28 N7 N8 . . . . 0.1(4) ?
C27 C28 N7 N8 . . . . -180.0(4) ?
C29 C28 N7 B2 . . . . 178.0(4) ?
C27 C28 N7 B2 . . . . -2.1(6) ?
N11 B2 N7 C28 . . . . 118.4(4) ?
N9 B2 N7 C28 . . . . -121.3(4) ?
N11 B2 N7 N8 . . . . -63.9(4) ?
N9 B2 N7 N8 . . . . 56.4(4) ?
C29 C30 N8 N7 . . . . -1.1(4) ?
C31 C30 N8 N7 . . . . 175.9(3) ?
C29 C30 N8 Zn2 . . . . 174.7(3) ?
C31 C30 N8 Zn2 . . . . -8.4(6) ?
C28 N7 N8 C30 . . . . 0.7(4) ?
B2 N7 N8 C30 . . . . -177.5(3) ?
C28 N7 N8 Zn2 . . . . -176.5(2) ?
B2 N7 N8 Zn2 . . . . 5.4(4) ?
C37 C36 N9 N10 . . . . 0.3(4) ?
C35 C36 N9 N10 . . . . 179.9(4) ?
C37 C36 N9 B2 . . . . 177.1(4) ?
C35 C36 N9 B2 . . . . -3.4(6) ?
N11 B2 N9 C36 . . . . -119.6(4) ?
N7 B2 N9 C36 . . . . 119.9(4) ?
N11 B2 N9 N10 . . . . 56.8(4) ?
N7 B2 N9 N10 . . . . -63.6(4) ?
C37 C38 N10 N9 . . . . -0.1(4) ?
C39 C38 N10 N9 . . . . -179.5(3) ?
C37 C38 N10 Zn2 . . . . 177.7(3) ?
C39 C38 N10 Zn2 . . . . -1.7(7) ?
C36 N9 N10 C38 . . . . -0.1(4) ?
B2 N9 N10 C38 . . . . -177.2(3) ?
C36 N9 N10 Zn2 . . . . -178.6(2) ?
B2 N9 N10 Zn2 . . . . 4.3(4) ?
C45 C44 N11 N12 . . . . 0.2(4) ?
C43 C44 N11 N12 . . . . 179.3(4) ?
C45 C44 N11 B2 . . . . -173.4(3) ?
C43 C44 N11 B2 . . . . 5.7(6) ?
N7 B2 N11 C44 . . . . -121.4(4) ?
N9 B2 N11 C44 . . . . 118.2(4) ?
N7 B2 N11 N12 . . . . 65.6(4) ?
N9 B2 N11 N12 . . . . -54.8(4) ?
C45 C46 N12 N11 . . . . 1.6(4) ?
C47 C46 N12 N11 . . . . -178.8(3) ?
C45 C46 N12 Zn2 . . . . -178.1(3) ?
C47 C46 N12 Zn2 . . . . 1.5(6) ?
C44 N11 N12 C46 . . . . -1.2(4) ?
B2 N11 N12 C46 . . . . 173.0(3) ?
C44 N11 N12 Zn2 . . . . 178.6(2) ?
B2 N11 N12 Zn2 . . . . -7.2(4) ?
C26 C25 Zn1 N6 . . . . 156.6(3) ?
C26 C25 Zn1 N2 . . . . 38.3(4) ?
C26 C25 Zn1 N4 . . . . -89.4(4) ?
C20 N6 Zn1 C25 . . . . -0.9(5) ?
N5 N6 Zn1 C25 . . . . 172.1(2) ?
C20 N6 Zn1 N2 . . . . 135.6(4) ?
N5 N6 Zn1 N2 . . . . -51.3(2) ?
C20 N6 Zn1 N4 . . . . -130.5(4) ?
N5 N6 Zn1 N4 . . . . 42.5(2) ?
C4 N2 Zn1 C25 . . . . 3.2(5) ?
N1 N2 Zn1 C25 . . . . -176.8(2) ?
C4 N2 Zn1 N6 . . . . -129.2(4) ?
N1 N2 Zn1 N6 . . . . 50.8(2) ?
C4 N2 Zn1 N4 . . . . 141.2(4) ?
N1 N2 Zn1 N4 . . . . -38.9(2) ?
C12 N4 Zn1 C25 . . . . 2.6(5) ?
N3 N4 Zn1 C25 . . . . 179.8(2) ?
C12 N4 Zn1 N6 . . . . 132.7(4) ?
N3 N4 Zn1 N6 . . . . -50.1(2) ?
C12 N4 Zn1 N2 . . . . -139.1(4) ?
N3 N4 Zn1 N2 . . . . 38.1(2) ?
C52 C51 Zn2 N10 . . . . 155.3(3) ?
C52 C51 Zn2 N12 . . . . 35.8(4) ?
C52 C51 Zn2 N8 . . . . -90.1(3) ?
C38 N10 Zn2 C51 . . . . -5.6(5) ?
N9 N10 Zn2 C51 . . . . 172.1(2) ?
C38 N10 Zn2 N12 . . . . 131.8(4) ?
N9 N10 Zn2 N12 . . . . -50.5(2) ?
C38 N10 Zn2 N8 . . . . -134.3(4) ?
N9 N10 Zn2 N8 . . . . 43.3(2) ?
C46 N12 Zn2 C51 . . . . 5.7(5) ?
N11 N12 Zn2 C51 . . . . -174.0(2) ?
C46 N12 Zn2 N10 . . . . -128.1(4) ?
N11 N12 Zn2 N10 . . . . 52.2(2) ?
C46 N12 Zn2 N8 . . . . 141.5(4) ?
N11 N12 Zn2 N8 . . . . -38.2(2) ?
C30 N8 Zn2 C51 . . . . 4.5(5) ?
N7 N8 Zn2 C51 . . . . -179.9(2) ?
C30 N8 Zn2 N10 . . . . 135.6(4) ?
N7 N8 Zn2 N10 . . . . -48.9(2) ?
C30 N8 Zn2 N12 . . . . -136.4(4) ?
N7 N8 Zn2 N12 . . . . 39.2(2) ?
