#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017739.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_2017739
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  0.0374
_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            36280
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.38
_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         2.156
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         13453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ\^2\^(Fo\^2\^)+(0.0000P)\^2\^+43.5858P] where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                11426
_reflns_number_total             13453
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3097.cif
_cod_data_source_block           Iunt
_cod_original_cell_volume        5535.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017739
_cod_database_fobs_code          2017739
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 0.10911(17) 0.8879(5) 0.4439(3) 0.0120(9) Uani d . 1 . .
H H1 0.1016 0.8613 0.4894 0.014 Uiso calc R 1 . .
B B2 0.38871(17) 0.1263(5) 0.3349(3) 0.0115(9) Uani d . 1 . .
H H2 0.3954 0.1512 0.3876 0.014 Uiso calc R 1 . .
C C1 0.02604(18) 0.7053(6) 0.4439(3) 0.0216(10) Uani d . 1 . .
H H1A 0.0510 0.6550 0.4776 0.032 Uiso calc R 1 . .
H H1B -0.0013 0.6483 0.4303 0.032 Uiso calc R 1 . .
H H1C 0.0200 0.7887 0.4677 0.032 Uiso calc R 1 . .
C C2 0.03879(16) 0.7422(5) 0.3766(3) 0.0160(9) Uani d . 1 . .
C C3 0.01915(16) 0.7000(5) 0.3055(2) 0.0154(9) Uani d . 1 . .
H H3 -0.0066 0.6426 0.2879 0.019 Uiso calc R 1 . .
C C4 0.04515(15) 0.7597(5) 0.2647(2) 0.0129(8) Uani d . 1 . .
C C5 0.03838(16) 0.7420(5) 0.1830(3) 0.0160(9) Uani d . 1 . .
C C6 0.08415(16) 0.7113(5) 0.1698(3) 0.0171(9) Uani d . 1 . .
H H6A 0.1051 0.7874 0.1879 0.026 Uiso calc R 1 . .
H H6B 0.0796 0.6994 0.1174 0.026 Uiso calc R 1 . .
H H6C 0.0970 0.6277 0.1957 0.026 Uiso calc R 1 . .
C C7 0.01702(17) 0.8706(5) 0.1431(3) 0.0194(10) Uani d . 1 . .
H H7A -0.0123 0.8868 0.1518 0.029 Uiso calc R 1 . .
H H7B 0.0124 0.8595 0.0906 0.029 Uiso calc R 1 . .
H H7C 0.0372 0.9484 0.1612 0.029 Uiso calc R 1 . .
C C8 0.00635(18) 0.6207(5) 0.1544(3) 0.0208(10) Uani d . 1 . .
H H8A 0.0192 0.5382 0.1815 0.031 Uiso calc R 1 . .
H H8B 0.0029 0.6071 0.1023 0.031 Uiso calc R 1 . .
H H8C -0.0234 0.6396 0.1610 0.031 Uiso calc R 1 . .
C C9 0.08432(18) 1.1014(5) 0.5473(3) 0.0195(10) Uani d . 1 . .
H H9A 0.0586 1.0383 0.5330 0.029 Uiso calc R 1 . .
H H9B 0.0753 1.1844 0.5679 0.029 Uiso calc R 1 . .
H H9C 0.1096 1.0580 0.5840 0.029 Uiso calc R 1 . .
C C10 0.09871(15) 1.1373(5) 0.4823(2) 0.0140(9) Uani d . 1 . .
C C11 0.10612(16) 1.2644(5) 0.4565(3) 0.0164(9) Uani d . 1 . .
H H11 0.1027 1.3502 0.4773 0.020 Uiso calc R 1 . .
C C12 0.11948(15) 1.2423(5) 0.3946(2) 0.0135(9) Uani d . 1 . .
C C13 0.13382(16) 1.3479(4) 0.3476(3) 0.0155(9) Uani d . 1 . .
C C14 0.1049(2) 1.3340(5) 0.2680(3) 0.0234(11) Uani d . 1 . .
H H14A 0.1055 1.2391 0.2523 0.035 Uiso calc R 1 . .
H H14B 0.1171 1.3934 0.2372 0.035 Uiso calc R 1 . .
H H14C 0.0736 1.3607 0.2635 0.035 Uiso calc R 1 . .
C C15 0.18434(17) 1.3260(5) 0.3548(3) 0.0224(11) Uani d . 1 . .
H H15A 0.2024 1.3394 0.4058 0.034 Uiso calc R 1 . .
H H15B 0.1939 1.3916 0.3237 0.034 Uiso calc R 1 . .
H H15C 0.1889 1.2330 0.3395 0.034 Uiso calc R 1 . .
C C16 0.12897(18) 1.4921(5) 0.3755(3) 0.0218(10) Uani d . 1 . .
H H16A 0.0975 1.5070 0.3752 0.033 Uiso calc R 1 . .
H H16B 0.1372 1.5594 0.3438 0.033 Uiso calc R 1 . .
H H16C 0.1491 1.5021 0.4255 0.033 Uiso calc R 1 . .
C C17 0.17954(18) 0.7427(6) 0.5763(3) 0.0234(11) Uani d . 1 . .
H H17A 0.1735 0.8278 0.5985 0.035 Uiso calc R 1 . .
H H17B 0.2065 0.6985 0.6089 0.035 Uiso calc R 1 . .
H H17C 0.1533 0.6816 0.5683 0.035 Uiso calc R 1 . .
C C18 0.18767(16) 0.7732(5) 0.5050(3) 0.0163(9) Uani d . 1 . .
C C19 0.22531(16) 0.7454(5) 0.4828(3) 0.0183(10) Uani d . 1 . .
H H19 0.2524 0.7015 0.5105 0.022 Uiso calc R 1 . .
C C20 0.21599(15) 0.7941(5) 0.4120(3) 0.0149(9) Uani d . 1 . .
C C21 0.24581(17) 0.7869(6) 0.3615(3) 0.0223(11) Uani d . 1 . .
C C22 0.26036(19) 0.9307(6) 0.3458(3) 0.0291(12) Uani d . 1 . .
H H22A 0.2334 0.9849 0.3218 0.044 Uiso calc R 1 . .
H H22B 0.2798 0.9243 0.3137 0.044 Uiso calc R 1 . .
H H22C 0.2772 0.9745 0.3918 0.044 Uiso calc R 1 . .
C C23 0.2206(2) 0.7144(6) 0.2905(3) 0.0270(12) Uani d . 1 . .
H H23A 0.2133 0.6210 0.3014 0.040 Uiso calc R 1 . .
H H23B 0.2398 0.7122 0.2580 0.040 Uiso calc R 1 . .
H H23C 0.1924 0.7636 0.2667 0.040 Uiso calc R 1 . .
C C24 0.2885(2) 0.7048(7) 0.3988(4) 0.0370(15) Uani d . 1 . .
H H24A 0.3062 0.7528 0.4429 0.055 Uiso calc R 1 . .
H H24B 0.3069 0.6944 0.3652 0.055 Uiso calc R 1 . .
H H24C 0.2798 0.6146 0.4122 0.055 Uiso calc R 1 . .
C C25 0.15084(17) 1.0249(5) 0.2180(3) 0.0175(9) Uani d . 1 . .
H H25A 0.1703 1.1063 0.2335 0.021 Uiso calc R 1 . .
H H25B 0.1707 0.9521 0.2089 0.021 Uiso calc R 1 . .
C C26 0.1173(2) 1.0600(6) 0.1435(3) 0.0257(11) Uani d . 1 . .
H H26A 0.1018 0.9768 0.1208 0.039 Uiso calc R 1 . .
H H26B 0.1338 1.1001 0.1120 0.039 Uiso calc R 1 . .
H H26C 0.0949 1.1255 0.1502 0.039 Uiso calc R 1 . .
C C27 0.41009(19) -0.0930(5) 0.4601(3) 0.0223(10) Uani d . 1 . .
H H27A 0.4393 -0.0454 0.4743 0.033 Uiso calc R 1 . .
H H27B 0.4127 -0.1778 0.4881 0.033 Uiso calc R 1 . .
H H27C 0.3868 -0.0346 0.4700 0.033 Uiso calc R 1 . .
C C28 0.39704(16) -0.1256(5) 0.3803(3) 0.0150(9) Uani d . 1 . .
C C29 0.39153(16) -0.2511(5) 0.3465(3) 0.0161(9) Uani d . 1 . .
H H29 0.3955 -0.3376 0.3698 0.019 Uiso calc R 1 . .
C C30 0.37898(15) -0.2269(5) 0.2717(3) 0.0140(9) Uani d . 1 . .
C C31 0.36561(17) -0.3300(5) 0.2105(3) 0.0173(9) Uani d . 1 . .
C C32 0.31561(18) -0.3061(5) 0.1668(3) 0.0237(11) Uani d . 1 . .
H H32A 0.2961 -0.3266 0.1976 0.036 Uiso calc R 1 . .
H H32B 0.3075 -0.3658 0.1239 0.036 Uiso calc R 1 . .
H H32C 0.3114 -0.2107 0.1510 0.036 Uiso calc R 1 . .
C C33 0.39638(18) -0.3143(5) 0.1612(3) 0.0207(10) Uani d . 1 . .
H H33A 0.3943 -0.2207 0.1427 0.031 Uiso calc R 1 . .
H H33B 0.3866 -0.3780 0.1201 0.031 Uiso calc R 1 . .
H H33C 0.4278 -0.3343 0.1894 0.031 Uiso calc R 1 . .
C C34 0.37083(18) -0.4760(5) 0.2418(3) 0.0224(11) Uani d . 1 . .
H H34A 0.4019 -0.4889 0.2737 0.034 Uiso calc R 1 . .
H H34B 0.3646 -0.5419 0.2016 0.034 Uiso calc R 1 . .
H H34C 0.3493 -0.4899 0.2699 0.034 Uiso calc R 1 . .
C C35 0.32027(18) 0.2886(6) 0.3960(3) 0.0238(11) Uani d . 1 . .
H H35A 0.3253 0.2038 0.4244 0.036 Uiso calc R 1 . .
H H35B 0.2937 0.3359 0.4024 0.036 Uiso calc R 1 . .
H H35C 0.3471 0.3473 0.4130 0.036 Uiso calc R 1 . .
C C36 0.31221(16) 0.2563(5) 0.3172(3) 0.0165(9) Uani d . 1 . .
C C37 0.27592(16) 0.2894(5) 0.2583(3) 0.0182(10) Uani d . 1 . .
H H37 0.2498 0.3397 0.2593 0.022 Uiso calc R 1 . .
C C38 0.28476(16) 0.2354(5) 0.1970(3) 0.0170(9) Uani d . 1 . .
C C39 0.25522(16) 0.2433(5) 0.1182(3) 0.0185(10) Uani d . 1 . .
C C40 0.23975(18) 0.0988(6) 0.0915(3) 0.0243(11) Uani d . 1 . .
H H40A 0.2664 0.0420 0.0944 0.036 Uiso calc R 1 . .
H H40B 0.2204 0.1027 0.0407 0.036 Uiso calc R 1 . .
H H40C 0.2226 0.0593 0.1222 0.036 Uiso calc R 1 . .
C C41 0.28123(18) 0.3075(5) 0.0699(3) 0.0211(10) Uani d . 1 . .
H H41A 0.2883 0.4028 0.0843 0.032 Uiso calc R 1 . .
H H41B 0.2626 0.3038 0.0187 0.032 Uiso calc R 1 . .
H H41C 0.3095 0.2571 0.0756 0.032 Uiso calc R 1 . .
C C42 0.21314(18) 0.3300(6) 0.1133(3) 0.0286(12) Uani d . 1 . .
H H42A 0.1962 0.2899 0.1442 0.043 Uiso calc R 1 . .
H H42B 0.1937 0.3328 0.0626 0.043 Uiso calc R 1 . .
H H42C 0.2225 0.4228 0.1301 0.043 Uiso calc R 1 . .
C C43 0.47375(18) 0.2988(6) 0.4190(3) 0.0220(10) Uani d . 1 . .
H H43A 0.5003 0.3591 0.4323 0.033 Uiso calc R 1 . .
H H43B 0.4810 0.2139 0.4470 0.033 Uiso calc R 1 . .
H H43C 0.4482 0.3441 0.4301 0.033 Uiso calc R 1 . .
C C44 0.46116(16) 0.2672(5) 0.3389(3) 0.0160(9) Uani d . 1 . .
C C45 0.48126(16) 0.3103(5) 0.2876(3) 0.0164(9) Uani d . 1 . .
H H45 0.5074 0.3664 0.2960 0.020 Uiso calc R 1 . .
C C46 0.45598(15) 0.2561(5) 0.2211(2) 0.0127(8) Uani d . 1 . .
C C47 0.46372(16) 0.2747(5) 0.1473(2) 0.0151(9) Uani d . 1 . .
C C48 0.41874(16) 0.3032(5) 0.0889(3) 0.0165(9) Uani d . 1 . .
H H48A 0.3974 0.2290 0.0884 0.025 Uiso calc R 1 . .
H H48B 0.4239 0.3094 0.0410 0.025 Uiso calc R 1 . .
H H48C 0.4061 0.3894 0.0999 0.025 Uiso calc R 1 . .
C C49 0.48586(17) 0.1445(5) 0.1286(3) 0.0187(10) Uani d . 1 . .
H H49A 0.5150 0.1289 0.1659 0.028 Uiso calc R 1 . .
H H49B 0.4910 0.1551 0.0808 0.028 Uiso calc R 1 . .
H H49C 0.4658 0.0665 0.1273 0.028 Uiso calc R 1 . .
C C50 0.49565(17) 0.3951(5) 0.1507(3) 0.0201(10) Uani d . 1 . .
H H50A 0.4827 0.4770 0.1660 0.030 Uiso calc R 1 . .
H H50B 0.4995 0.4102 0.1023 0.030 Uiso calc R 1 . .
H H50C 0.5252 0.3753 0.1859 0.030 Uiso calc R 1 . .
C C51 0.35140(16) -0.0072(5) 0.0687(2) 0.0152(9) Uani d . 1 . .
H H51A 0.3323 -0.0896 0.0650 0.018 Uiso calc R 1 . .
H H51B 0.3315 0.0645 0.0395 0.018 Uiso calc R 1 . .
C C52 0.38650(18) -0.0407(5) 0.0293(3) 0.0213(10) Uani d . 1 . .
H H52A 0.4028 0.0426 0.0239 0.032 Uiso calc R 1 . .
H H52B 0.3711 -0.0782 -0.0191 0.032 Uiso calc R 1 . .
H H52C 0.4081 -0.1079 0.0577 0.032 Uiso calc R 1 . .
N N1 0.07425(13) 0.8233(4) 0.3776(2) 0.0125(7) Uani d . 1 . .
N N2 0.07816(13) 0.8365(4) 0.3084(2) 0.0137(8) Uani d . 1 . .
N N3 0.10780(13) 1.0443(4) 0.4370(2) 0.0131(7) Uani d . 1 . .
N N4 0.12032(13) 1.1063(4) 0.3817(2) 0.0134(8) Uani d . 1 . .
N N5 0.15744(13) 0.8368(4) 0.4489(2) 0.0137(8) Uani d . 1 . .
N N6 0.17457(13) 0.8520(4) 0.3909(2) 0.0137(8) Uani d . 1 . .
N N7 0.38871(13) -0.0301(4) 0.3273(2) 0.0125(7) Uani d . 1 . .
N N8 0.37766(13) -0.0907(4) 0.2597(2) 0.0140(8) Uani d . 1 . .
N N9 0.34178(13) 0.1834(4) 0.2920(2) 0.0127(7) Uani d . 1 . .
N N10 0.32501(13) 0.1696(4) 0.2172(2) 0.0140(8) Uani d . 1 . .
N N11 0.42531(13) 0.1882(4) 0.3043(2) 0.0118(7) Uani d . 1 . .
N N12 0.42219(13) 0.1794(4) 0.2317(2) 0.0121(7) Uani d . 1 . .
Zn Zn1 0.132338(18) 0.96554(5) 0.30485(3) 0.01287(12) Uani d . 1 . .
Zn Zn2 0.367856(18) 0.05381(5) 0.17325(3) 0.01222(12) 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
N1 B1 N3 . . 110.2(4) ?
N1 B1 N5 . . 110.0(4) ?
N3 B1 N5 . . 109.2(4) ?
N1 B1 H1 . . 109.2 ?
N3 B1 H1 . . 109.2 ?
N5 B1 H1 . . 109.2 ?
N7 B2 N11 . . 109.6(4) ?
N7 B2 N9 . . 109.7(4) ?
N11 B2 N9 . . 109.3(4) ?
N7 B2 H2 . . 109.4 ?
N11 B2 H2 . . 109.4 ?
N9 B2 H2 . . 109.4 ?
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 . . 107.9(4) ?
N1 C2 C1 . . 123.3(4) ?
C3 C2 C1 . . 128.8(4) ?
C2 C3 C4 . . 105.7(4) ?
C2 C3 H3 . . 127.2 ?
C4 C3 H3 . . 127.2 ?
N2 C4 C3 . . 109.7(4) ?
N2 C4 C5 . . 123.6(4) ?
C3 C4 C5 . . 126.7(4) ?
C7 C5 C4 . . 109.2(4) ?
C7 C5 C6 . . 111.3(4) ?
C4 C5 C6 . . 109.7(4) ?
C7 C5 C8 . . 109.0(4) ?
C4 C5 C8 . . 109.4(4) ?
C6 C5 C8 . . 108.3(4) ?
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 . . 107.0(4) ?
N3 C10 C9 . . 123.5(4) ?
C11 C10 C9 . . 129.4(4) ?
C10 C11 C12 . . 106.7(4) ?
C10 C11 H11 . . 126.7 ?
C12 C11 H11 . . 126.7 ?
N4 C12 C11 . . 109.7(4) ?
N4 C12 C13 . . 122.4(4) ?
C11 C12 C13 . . 127.9(4) ?
C12 C13 C14 . . 110.2(4) ?
C12 C13 C16 . . 110.2(4) ?
C14 C13 C16 . . 110.0(4) ?
C12 C13 C15 . . 108.4(4) ?
C14 C13 C15 . . 110.7(4) ?
C16 C13 C15 . . 107.4(4) ?
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 . . 106.9(4) ?
N5 C18 C17 . . 124.0(4) ?
C19 C18 C17 . . 129.1(4) ?
C18 C19 C20 . . 106.6(4) ?
C18 C19 H19 . . 126.7 ?
C20 C19 H19 . . 126.7 ?
N6 C20 C19 . . 110.1(4) ?
N6 C20 C21 . . 121.8(4) ?
C19 C20 C21 . . 128.2(4) ?
C20 C21 C24 . . 109.0(4) ?
C20 C21 C23 . . 110.1(4) ?
C24 C21 C23 . . 108.2(5) ?
C20 C21 C22 . . 110.5(4) ?
C24 C21 C22 . . 108.3(5) ?
C23 C21 C22 . . 110.7(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 . . 124.1(4) ?
C26 C25 H25A . . 106.3 ?
Zn1 C25 H25A . . 106.3 ?
C26 C25 H25B . . 106.3 ?
Zn1 C25 H25B . . 106.3 ?
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 . . 107.2(4) ?
N7 C28 C27 . . 123.7(4) ?
C29 C28 C27 . . 129.1(4) ?
C28 C29 C30 . . 106.9(4) ?
C28 C29 H29 . . 126.5 ?
C30 C29 H29 . . 126.5 ?
N8 C30 C29 . . 109.2(4) ?
N8 C30 C31 . . 122.7(4) ?
C29 C30 C31 . . 128.0(4) ?
C30 C31 C33 . . 109.6(4) ?
C30 C31 C32 . . 108.7(4) ?
C33 C31 C32 . . 110.6(4) ?
C30 C31 C34 . . 110.3(4) ?
C33 C31 C34 . . 108.7(4) ?
C32 C31 C34 . . 109.0(4) ?
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 . . 107.5(4) ?
N9 C36 C35 . . 123.1(4) ?
C37 C36 C35 . . 129.4(4) ?
C36 C37 C38 . . 106.9(4) ?
C36 C37 H37 . . 126.6 ?
C38 C37 H37 . . 126.6 ?
N10 C38 C37 . . 109.5(4) ?
N10 C38 C39 . . 122.7(4) ?
C37 C38 C39 . . 127.8(4) ?
C38 C39 C41 . . 110.9(4) ?
C38 C39 C42 . . 109.8(4) ?
C41 C39 C42 . . 108.7(4) ?
C38 C39 C40 . . 108.8(4) ?
C41 C39 C40 . . 110.1(4) ?
C42 C39 C40 . . 108.6(4) ?
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(4) ?
N11 C44 C43 . . 123.2(4) ?
C45 C44 C43 . . 129.3(4) ?
C44 C45 C46 . . 106.8(4) ?
C44 C45 H45 . . 126.6 ?
C46 C45 H45 . . 126.6 ?
N12 C46 C45 . . 109.0(4) ?
N12 C46 C47 . . 123.3(4) ?
C45 C46 C47 . . 127.7(4) ?
C46 C47 C50 . . 109.3(4) ?
C46 C47 C48 . . 110.3(4) ?
C50 C47 C48 . . 108.9(4) ?
C46 C47 C49 . . 108.7(4) ?
C50 C47 C49 . . 109.1(4) ?
C48 C47 C49 . . 110.5(4) ?
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 . . 110.2(4) ?
C2 N1 B1 . . 128.3(4) ?
N2 N1 B1 . . 121.4(4) ?
C4 N2 N1 . . 106.5(4) ?
C4 N2 Zn1 . . 140.9(3) ?
N1 N2 Zn1 . . 112.6(3) ?
C10 N3 N4 . . 110.9(4) ?
C10 N3 B1 . . 128.7(4) ?
N4 N3 B1 . . 120.1(4) ?
C12 N4 N3 . . 105.6(4) ?
C12 N4 Zn1 . . 141.2(3) ?
N3 N4 Zn1 . . 113.2(3) ?
C18 N5 N6 . . 110.8(4) ?
C18 N5 B1 . . 128.6(4) ?
N6 N5 B1 . . 120.6(4) ?
C20 N6 N5 . . 105.6(4) ?
C20 N6 Zn1 . . 140.8(3) ?
N5 N6 Zn1 . . 113.4(3) ?
C28 N7 N8 . . 110.4(4) ?
C28 N7 B2 . . 128.7(4) ?
N8 N7 B2 . . 120.9(4) ?
C30 N8 N7 . . 106.3(4) ?
C30 N8 Zn2 . . 141.0(3) ?
N7 N8 Zn2 . . 112.6(3) ?
C36 N9 N10 . . 109.8(4) ?
C36 N9 B2 . . 128.6(4) ?
N10 N9 B2 . . 121.5(4) ?
C38 N10 N9 . . 106.4(4) ?
C38 N10 Zn2 . . 141.0(3) ?
N9 N10 Zn2 . . 112.6(3) ?
C44 N11 N12 . . 109.7(4) ?
C44 N11 B2 . . 128.5(4) ?
N12 N11 B2 . . 121.5(4) ?
C46 N12 N11 . . 107.0(4) ?
C46 N12 Zn2 . . 140.6(3) ?
N11 N12 Zn2 . . 112.4(3) ?
C25 Zn1 N6 . . 123.14(18) ?
C25 Zn1 N2 . . 128.64(18) ?
N6 Zn1 N2 . . 88.23(15) ?
C25 Zn1 N4 . . 122.57(18) ?
N6 Zn1 N4 . . 89.69(15) ?
N2 Zn1 N4 . . 93.69(15) ?
C51 Zn2 N10 . . 123.99(17) ?
C51 Zn2 N12 . . 128.99(17) ?
N10 Zn2 N12 . . 88.07(15) ?
C51 Zn2 N8 . . 120.91(17) ?
N10 Zn2 N8 . . 90.49(15) ?
N12 Zn2 N8 . . 93.87(15) ?
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 N1 . 1.538(6) ?
B1 N3 . 1.539(6) ?
B1 N5 . 1.548(6) ?
B1 H1 . 1.0000 ?
B2 N7 . 1.540(6) ?
B2 N11 . 1.542(6) ?
B2 N9 . 1.542(6) ?
B2 H2 . 1.0000 ?
C1 C2 . 1.500(7) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 N1 . 1.347(6) ?
C2 C3 . 1.382(7) ?
C3 C4 . 1.403(6) ?
C3 H3 . 0.9500 ?
C4 N2 . 1.342(6) ?
C4 C5 . 1.527(6) ?
C5 C7 . 1.519(6) ?
C5 C6 . 1.535(7) ?
C5 C8 . 1.540(7) ?
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 . 1.484(7) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 N3 . 1.345(6) ?
C10 C11 . 1.383(7) ?
C11 C12 . 1.384(7) ?
C11 H11 . 0.9500 ?
C12 N4 . 1.358(6) ?
C12 C13 . 1.522(6) ?
C13 C14 . 1.529(7) ?
C13 C16 . 1.535(7) ?
C13 C15 . 1.537(7) ?
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(7) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 N5 . 1.349(6) ?
C18 C19 . 1.377(7) ?
C19 C20 . 1.385(7) ?
C19 H19 . 0.9500 ?
C20 N6 . 1.346(6) ?
C20 C21 . 1.521(7) ?
C21 C24 . 1.528(7) ?
C21 C23 . 1.529(8) ?
C21 C22 . 1.536(7) ?
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 . 1.533(7) ?
C25 Zn1 . 2.000(5) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.496(7) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 N7 . 1.350(6) ?
C28 C29 . 1.377(7) ?
C29 C30 . 1.390(7) ?
C29 H29 . 0.9500 ?
C30 N8 . 1.354(6) ?
C30 C31 . 1.510(6) ?
C31 C33 . 1.532(7) ?
C31 C32 . 1.539(7) ?
C31 C34 . 1.541(7) ?
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 . 1.490(7) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 N9 . 1.356(6) ?
C36 C37 . 1.373(7) ?
C37 C38 . 1.388(7) ?
C37 H37 . 0.9500 ?
C38 N10 . 1.350(6) ?
C38 C39 . 1.516(7) ?
C39 C41 . 1.530(7) ?
C39 C42 . 1.531(7) ?
C39 C40 . 1.534(7) ?
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 . 1.501(7) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 N11 . 1.352(6) ?
C44 C45 . 1.376(7) ?
C45 C46 . 1.387(6) ?
C45 H45 . 0.9500 ?
C46 N12 . 1.347(6) ?
C46 C47 . 1.515(6) ?
C47 C50 . 1.526(7) ?
C47 C48 . 1.528(6) ?
C47 C49 . 1.538(7) ?
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 . 1.527(7) ?
C51 Zn2 . 2.008(4) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
N1 N2 . 1.372(5) ?
N2 Zn1 . 2.113(4) ?
N3 N4 . 1.373(5) ?
N4 Zn1 . 2.130(4) ?
N5 N6 . 1.373(5) ?
N6 Zn1 . 2.094(4) ?
N7 N8 . 1.373(5) ?
N8 Zn2 . 2.133(4) ?
N9 N10 . 1.379(5) ?
N10 Zn2 . 2.098(4) ?
N11 N12 . 1.370(5) ?
N12 Zn2 . 2.113(4) ?
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 . . . . 0.4(5) ?
C1 C2 C3 C4 . . . . -177.6(5) ?
C2 C3 C4 N2 . . . . -1.3(5) ?
C2 C3 C4 C5 . . . . 178.3(4) ?
N2 C4 C5 C7 . . . . -75.5(5) ?
C3 C4 C5 C7 . . . . 105.0(5) ?
N2 C4 C5 C6 . . . . 46.7(6) ?
C3 C4 C5 C6 . . . . -132.8(5) ?
N2 C4 C5 C8 . . . . 165.4(4) ?
C3 C4 C5 C8 . . . . -14.2(6) ?
N3 C10 C11 C12 . . . . 0.4(5) ?
C9 C10 C11 C12 . . . . 179.4(5) ?
C10 C11 C12 N4 . . . . 0.2(5) ?
C10 C11 C12 C13 . . . . -176.9(4) ?
N4 C12 C13 C14 . . . . 58.3(6) ?
C11 C12 C13 C14 . . . . -125.0(5) ?
N4 C12 C13 C16 . . . . 179.8(4) ?
C11 C12 C13 C16 . . . . -3.5(7) ?
N4 C12 C13 C15 . . . . -63.0(6) ?
C11 C12 C13 C15 . . . . 113.7(5) ?
N5 C18 C19 C20 . . . . -0.3(5) ?
C17 C18 C19 C20 . . . . 179.9(5) ?
C18 C19 C20 N6 . . . . 0.9(6) ?
C18 C19 C20 C21 . . . . -178.7(5) ?
N6 C20 C21 C24 . . . . -175.1(5) ?
C19 C20 C21 C24 . . . . 4.5(8) ?
N6 C20 C21 C23 . . . . -56.5(6) ?
C19 C20 C21 C23 . . . . 123.1(5) ?
N6 C20 C21 C22 . . . . 66.0(6) ?
C19 C20 C21 C22 . . . . -114.4(6) ?
N7 C28 C29 C30 . . . . -0.9(5) ?
C27 C28 C29 C30 . . . . 179.6(5) ?
C28 C29 C30 N8 . . . . 1.2(5) ?
C28 C29 C30 C31 . . . . -175.2(4) ?
N8 C30 C31 C33 . . . . 60.3(6) ?
C29 C30 C31 C33 . . . . -123.8(5) ?
N8 C30 C31 C32 . . . . -60.6(6) ?
C29 C30 C31 C32 . . . . 115.3(5) ?
N8 C30 C31 C34 . . . . 179.9(4) ?
C29 C30 C31 C34 . . . . -4.1(7) ?
N9 C36 C37 C38 . . . . -0.5(6) ?
C35 C36 C37 C38 . . . . -179.9(5) ?
C36 C37 C38 N10 . . . . 0.6(6) ?
C36 C37 C38 C39 . . . . 179.8(5) ?
N10 C38 C39 C41 . . . . -57.3(6) ?
C37 C38 C39 C41 . . . . 123.5(5) ?
N10 C38 C39 C42 . . . . -177.5(5) ?
C37 C38 C39 C42 . . . . 3.4(7) ?
N10 C38 C39 C40 . . . . 63.9(6) ?
C37 C38 C39 C40 . . . . -115.3(6) ?
N11 C44 C45 C46 . . . . 0.8(5) ?
C43 C44 C45 C46 . . . . -178.2(5) ?
C44 C45 C46 N12 . . . . -1.5(5) ?
C44 C45 C46 C47 . . . . 179.2(4) ?
N12 C46 C47 C50 . . . . 164.8(4) ?
C45 C46 C47 C50 . . . . -16.1(7) ?
N12 C46 C47 C48 . . . . 45.1(6) ?
C45 C46 C47 C48 . . . . -135.8(5) ?
N12 C46 C47 C49 . . . . -76.2(5) ?
C45 C46 C47 C49 . . . . 102.9(5) ?
C3 C2 N1 N2 . . . . 0.6(5) ?
C1 C2 N1 N2 . . . . 178.7(4) ?
C3 C2 N1 B1 . . . . -175.3(4) ?
C1 C2 N1 B1 . . . . 2.8(7) ?
N3 B1 N1 C2 . . . . -120.4(5) ?
N5 B1 N1 C2 . . . . 119.3(5) ?
N3 B1 N1 N2 . . . . 64.1(5) ?
N5 B1 N1 N2 . . . . -56.2(5) ?
C3 C4 N2 N1 . . . . 1.7(5) ?
C5 C4 N2 N1 . . . . -177.9(4) ?
C3 C4 N2 Zn1 . . . . -178.7(4) ?
C5 C4 N2 Zn1 . . . . 1.6(8) ?
C2 N1 N2 C4 . . . . -1.4(5) ?
B1 N1 N2 C4 . . . . 174.8(4) ?
C2 N1 N2 Zn1 . . . . 178.9(3) ?
B1 N1 N2 Zn1 . . . . -4.9(5) ?
C11 C10 N3 N4 . . . . -0.9(5) ?
C9 C10 N3 N4 . . . . -180.0(4) ?
C11 C10 N3 B1 . . . . 174.1(4) ?
C9 C10 N3 B1 . . . . -4.9(7) ?
N1 B1 N3 C10 . . . . 120.3(5) ?
N5 B1 N3 C10 . . . . -118.8(5) ?
N1 B1 N3 N4 . . . . -65.1(5) ?
N5 B1 N3 N4 . . . . 55.8(5) ?
C11 C12 N4 N3 . . . . -0.7(5) ?
C13 C12 N4 N3 . . . . 176.6(4) ?
C11 C12 N4 Zn1 . . . . 176.9(4) ?
C13 C12 N4 Zn1 . . . . -5.9(8) ?
C10 N3 N4 C12 . . . . 1.0(5) ?
B1 N3 N4 C12 . . . . -174.5(4) ?
C10 N3 N4 Zn1 . . . . -177.3(3) ?
B1 N3 N4 Zn1 . . . . 7.2(5) ?
C19 C18 N5 N6 . . . . -0.4(5) ?
C17 C18 N5 N6 . . . . 179.4(4) ?
C19 C18 N5 B1 . . . . 178.6(4) ?
C17 C18 N5 B1 . . . . -1.6(8) ?
N1 B1 N5 C18 . . . . -123.4(5) ?
N3 B1 N5 C18 . . . . 115.6(5) ?
N1 B1 N5 N6 . . . . 55.6(5) ?
N3 B1 N5 N6 . . . . -65.4(5) ?
C19 C20 N6 N5 . . . . -1.1(5) ?
C21 C20 N6 N5 . . . . 178.5(4) ?
C19 C20 N6 Zn1 . . . . 172.6(4) ?
C21 C20 N6 Zn1 . . . . -7.8(8) ?
C18 N5 N6 C20 . . . . 1.0(5) ?
B1 N5 N6 C20 . . . . -178.2(4) ?
C18 N5 N6 Zn1 . . . . -174.7(3) ?
B1 N5 N6 Zn1 . . . . 6.1(5) ?
C29 C28 N7 N8 . . . . 0.3(5) ?
C27 C28 N7 N8 . . . . 179.9(4) ?
C29 C28 N7 B2 . . . . 178.0(4) ?
C27 C28 N7 B2 . . . . -2.5(7) ?
N11 B2 N7 C28 . . . . 118.6(5) ?
N9 B2 N7 C28 . . . . -121.4(5) ?
N11 B2 N7 N8 . . . . -63.9(5) ?
N9 B2 N7 N8 . . . . 56.1(5) ?
C29 C30 N8 N7 . . . . -1.0(5) ?
C31 C30 N8 N7 . . . . 175.6(4) ?
C29 C30 N8 Zn2 . . . . 174.6(4) ?
C31 C30 N8 Zn2 . . . . -8.8(8) ?
C28 N7 N8 C30 . . . . 0.4(5) ?
B2 N7 N8 C30 . . . . -177.5(4) ?
C28 N7 N8 Zn2 . . . . -176.6(3) ?
B2 N7 N8 Zn2 . . . . 5.5(5) ?
C37 C36 N9 N10 . . . . 0.2(5) ?
C35 C36 N9 N10 . . . . 179.7(4) ?
C37 C36 N9 B2 . . . . 177.4(4) ?
C35 C36 N9 B2 . . . . -3.1(8) ?
N7 B2 N9 C36 . . . . 119.9(5) ?
N11 B2 N9 C36 . . . . -119.9(5) ?
N7 B2 N9 N10 . . . . -63.2(5) ?
N11 B2 N9 N10 . . . . 57.0(5) ?
C37 C38 N10 N9 . . . . -0.5(5) ?
C39 C38 N10 N9 . . . . -179.7(4) ?
C37 C38 N10 Zn2 . . . . 177.7(4) ?
C39 C38 N10 Zn2 . . . . -1.6(8) ?
C36 N9 N10 C38 . . . . 0.1(5) ?
B2 N9 N10 C38 . . . . -177.3(4) ?
C36 N9 N10 Zn2 . . . . -178.6(3) ?
B2 N9 N10 Zn2 . . . . 4.0(5) ?
C45 C44 N11 N12 . . . . 0.2(5) ?
C43 C44 N11 N12 . . . . 179.3(4) ?
C45 C44 N11 B2 . . . . -173.4(4) ?
C43 C44 N11 B2 . . . . 5.7(7) ?
N7 B2 N11 C44 . . . . -121.5(5) ?
N9 B2 N11 C44 . . . . 118.2(5) ?
N7 B2 N11 N12 . . . . 65.6(5) ?
N9 B2 N11 N12 . . . . -54.7(5) ?
C45 C46 N12 N11 . . . . 1.7(5) ?
C47 C46 N12 N11 . . . . -179.1(4) ?
C45 C46 N12 Zn2 . . . . -178.1(4) ?
C47 C46 N12 Zn2 . . . . 1.1(8) ?
C44 N11 N12 C46 . . . . -1.2(5) ?
B2 N11 N12 C46 . . . . 172.9(4) ?
C44 N11 N12 Zn2 . . . . 178.7(3) ?
B2 N11 N12 Zn2 . . . . -7.2(5) ?
C26 C25 Zn1 N6 . . . . 156.7(4) ?
C26 C25 Zn1 N2 . . . . 38.4(5) ?
C26 C25 Zn1 N4 . . . . -89.1(4) ?
C20 N6 Zn1 C25 . . . . -1.1(6) ?
N5 N6 Zn1 C25 . . . . 172.4(3) ?
C20 N6 Zn1 N2 . . . . 135.5(5) ?
N5 N6 Zn1 N2 . . . . -51.1(3) ?
C20 N6 Zn1 N4 . . . . -130.8(5) ?
N5 N6 Zn1 N4 . . . . 42.6(3) ?
C4 N2 Zn1 C25 . . . . 3.4(6) ?
N1 N2 Zn1 C25 . . . . -177.1(3) ?
C4 N2 Zn1 N6 . . . . -129.1(5) ?
N1 N2 Zn1 N6 . . . . 50.4(3) ?
C4 N2 Zn1 N4 . . . . 141.3(5) ?
N1 N2 Zn1 N4 . . . . -39.1(3) ?
C12 N4 Zn1 C25 . . . . 2.4(6) ?
N3 N4 Zn1 C25 . . . . 179.8(3) ?
C12 N4 Zn1 N6 . . . . 132.5(5) ?
N3 N4 Zn1 N6 . . . . -50.1(3) ?
C12 N4 Zn1 N2 . . . . -139.3(5) ?
N3 N4 Zn1 N2 . . . . 38.2(3) ?
C52 C51 Zn2 N10 . . . . 155.4(4) ?
C52 C51 Zn2 N12 . . . . 35.8(5) ?
C52 C51 Zn2 N8 . . . . -90.0(4) ?
C38 N10 Zn2 C51 . . . . -5.8(6) ?
N9 N10 Zn2 C51 . . . . 172.3(3) ?
C38 N10 Zn2 N12 . . . . 131.6(5) ?
N9 N10 Zn2 N12 . . . . -50.3(3) ?
C38 N10 Zn2 N8 . . . . -134.5(5) ?
N9 N10 Zn2 N8 . . . . 43.6(3) ?
C46 N12 Zn2 C51 . . . . 5.8(6) ?
N11 N12 Zn2 C51 . . . . -174.0(3) ?
C46 N12 Zn2 N10 . . . . -128.0(5) ?
N11 N12 Zn2 N10 . . . . 52.2(3) ?
C46 N12 Zn2 N8 . . . . 141.6(5) ?
N11 N12 Zn2 N8 . . . . -38.2(3) ?
C30 N8 Zn2 C51 . . . . 4.6(6) ?
N7 N8 Zn2 C51 . . . . 180.0(3) ?
C30 N8 Zn2 N10 . . . . 135.7(5) ?
N7 N8 Zn2 N10 . . . . -48.9(3) ?
C30 N8 Zn2 N12 . . . . -136.2(5) ?
N7 N8 Zn2 N12 . . . . 39.1(3) ?
