#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017737.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_2017737
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                 107.174(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.803(8)
_cell_length_b                   9.796(3)
_cell_length_c                   19.157(5)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.265
_cell_measurement_theta_min      2.4975
_cell_volume                     5523(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2  (Bruker, 2009)'
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker Software Ltd, 2008),
Mercury (CCDC, 2009; Macrae et al.,  2008)
;
_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 0.792
_diffrn_measured_fraction_theta_max 0.792
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26184
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.746238
_exptl_absorpt_correction_T_min  0.591126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_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         0.707
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0486
_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\^)+(0.0320P)\^2\^+7.3785P] where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                9218
_reflns_number_total             11153
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3097.cif
_cod_data_source_block           Inm
_cod_original_cell_volume        5523(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017737
_cod_database_fobs_code          2017737
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 0.10904(12) 0.8880(4) 0.4439(2) 0.0124(8) Uani d . 1 . .
H H1 0.1015 0.8614 0.4894 0.015 Uiso calc R 1 . .
B B2 0.38870(12) 0.1270(4) 0.33415(19) 0.0097(7) Uani d . 1 . .
H H2 0.3953 0.1520 0.3869 0.012 Uiso calc R 1 . .
C C1 0.02600(13) 0.7057(4) 0.44369(19) 0.0206(8) Uani d . 1 . .
H H1A 0.0504 0.6514 0.4763 0.031 Uiso calc R 1 . .
H H1B -0.0022 0.6524 0.4300 0.031 Uiso calc R 1 . .
H H1C 0.0215 0.7893 0.4688 0.031 Uiso calc R 1 . .
C C2 0.03866(12) 0.7423(3) 0.37649(19) 0.0147(7) Uani d . 1 . .
C C3 0.01919(12) 0.7004(3) 0.30565(18) 0.0141(7) Uani d . 1 . .
H H3 -0.0066 0.6431 0.2881 0.017 Uiso calc R 1 . .
C C4 0.04504(11) 0.7591(3) 0.26480(18) 0.0130(7) Uani d . 1 . .
C C5 0.03889(12) 0.7409(3) 0.18346(18) 0.0147(7) Uani d . 1 . .
C C6 0.08441(11) 0.7115(3) 0.16981(18) 0.0159(7) Uani d . 1 . .
H H6A 0.1057 0.7859 0.1899 0.024 Uiso calc R 1 . .
H H6B 0.0800 0.7041 0.1171 0.024 Uiso calc R 1 . .
H H6C 0.0968 0.6255 0.1936 0.024 Uiso calc R 1 . .
C C7 0.01730(12) 0.8711(3) 0.14335(18) 0.0182(8) Uani d . 1 . .
H H7A -0.0123 0.8862 0.1513 0.027 Uiso calc R 1 . .
H H7B 0.0133 0.8610 0.0909 0.027 Uiso calc R 1 . .
H H7C 0.0371 0.9493 0.1623 0.027 Uiso calc R 1 . .
C C8 0.00643(12) 0.6206(3) 0.15436(19) 0.0195(8) Uani d . 1 . .
H H8A 0.0198 0.5364 0.1792 0.029 Uiso calc R 1 . .
H H8B 0.0015 0.6110 0.1017 0.029 Uiso calc R 1 . .
H H8C -0.0227 0.6380 0.1637 0.029 Uiso calc R 1 . .
C C9 0.08408(12) 1.1019(3) 0.54748(18) 0.0178(8) Uani d . 1 . .
H H9A 0.0567 1.0453 0.5325 0.027 Uiso calc R 1 . .
H H9B 0.0776 1.1857 0.5706 0.027 Uiso calc R 1 . .
H H9C 0.1085 1.0512 0.5823 0.027 Uiso calc R 1 . .
C C10 0.09857(11) 1.1377(3) 0.48192(18) 0.0137(7) Uani d . 1 . .
C C11 0.10561(11) 1.2653(3) 0.45643(18) 0.0147(7) Uani d . 1 . .
H H11 0.1017 1.3510 0.4770 0.018 Uiso calc R 1 . .
C C12 0.11958(11) 1.2427(3) 0.39444(18) 0.0126(7) Uani d . 1 . .
C C13 0.13399(12) 1.3478(3) 0.34805(18) 0.0160(7) Uani d . 1 . .
C C14 0.10467(13) 1.3348(4) 0.26824(19) 0.0229(8) Uani d . 1 . .
H H14A 0.1055 1.2403 0.2519 0.034 Uiso calc R 1 . .
H H14B 0.1166 1.3955 0.2376 0.034 Uiso calc R 1 . .
H H14C 0.0733 1.3604 0.2643 0.034 Uiso calc R 1 . .
C C15 0.18433(12) 1.3257(4) 0.3548(2) 0.0225(8) Uani d . 1 . .
H H15A 0.2027 1.3421 0.4054 0.034 Uiso calc R 1 . .
H H15B 0.1936 1.3892 0.3223 0.034 Uiso calc R 1 . .
H H15C 0.1889 1.2316 0.3410 0.034 Uiso calc R 1 . .
C C16 0.12851(13) 1.4918(3) 0.3753(2) 0.0221(8) Uani d . 1 . .
H H16A 0.0965 1.5078 0.3716 0.033 Uiso calc R 1 . .
H H16B 0.1385 1.5589 0.3454 0.033 Uiso calc R 1 . .
H H16C 0.1470 1.5007 0.4264 0.033 Uiso calc R 1 . .
C C17 0.17949(13) 0.7436(4) 0.57627(19) 0.0218(8) Uani d . 1 . .
H H17A 0.1719 0.8286 0.5971 0.033 Uiso calc R 1 . .
H H17B 0.2069 0.7037 0.6100 0.033 Uiso calc R 1 . .
H H17C 0.1542 0.6791 0.5686 0.033 Uiso calc R 1 . .
C C18 0.18786(12) 0.7733(3) 0.50471(18) 0.0147(7) Uani d . 1 . .
C C19 0.22522(12) 0.7446(4) 0.4830(2) 0.0183(8) Uani d . 1 . .
H H19 0.2520 0.6991 0.5107 0.022 Uiso calc R 1 . .
C C20 0.21642(12) 0.7953(3) 0.41170(19) 0.0142(7) Uani d . 1 . .
C C21 0.24609(12) 0.7875(4) 0.3614(2) 0.0204(8) Uani d . 1 . .
C C22 0.26026(13) 0.9314(4) 0.3458(2) 0.0285(9) Uani d . 1 . .
H H22A 0.2331 0.9848 0.3213 0.043 Uiso calc R 1 . .
H H22B 0.2801 0.9257 0.3143 0.043 Uiso calc R 1 . .
H H22C 0.2766 0.9758 0.3919 0.043 Uiso calc R 1 . .
C C23 0.22068(14) 0.7148(4) 0.2906(2) 0.0262(9) Uani d . 1 . .
H H23A 0.2149 0.6199 0.3014 0.039 Uiso calc R 1 . .
H H23B 0.2391 0.7166 0.2568 0.039 Uiso calc R 1 . .
H H23C 0.1917 0.7613 0.2683 0.039 Uiso calc R 1 . .
C C24 0.28880(14) 0.7053(5) 0.3989(2) 0.0355(11) Uani d . 1 . .
H H24A 0.3064 0.7533 0.4431 0.053 Uiso calc R 1 . .
H H24B 0.3073 0.6950 0.3654 0.053 Uiso calc R 1 . .
H H24C 0.2801 0.6150 0.4121 0.053 Uiso calc R 1 . .
C C25 0.15098(12) 1.0257(3) 0.21820(17) 0.0167(7) Uani d . 1 . .
H H25A 0.1701 1.1078 0.2338 0.020 Uiso calc R 1 . .
H H25B 0.1713 0.9535 0.2094 0.020 Uiso calc R 1 . .
C C26 0.11757(14) 1.0596(4) 0.14371(19) 0.0259(9) Uani d . 1 . .
H H26A 0.1018 0.9762 0.1215 0.039 Uiso calc R 1 . .
H H26B 0.1342 1.0981 0.1119 0.039 Uiso calc R 1 . .
H H26C 0.0953 1.1262 0.1500 0.039 Uiso calc R 1 . .
C C27 0.40956(13) -0.0932(4) 0.45978(18) 0.0220(8) Uani d . 1 . .
H H27A 0.4382 -0.0424 0.4739 0.033 Uiso calc R 1 . .
H H27B 0.4132 -0.1782 0.4879 0.033 Uiso calc R 1 . .
H H27C 0.3856 -0.0376 0.4698 0.033 Uiso calc R 1 . .
C C28 0.39683(11) -0.1258(3) 0.38018(18) 0.0130(7) Uani d . 1 . .
C C29 0.39104(11) -0.2513(3) 0.34630(19) 0.0141(7) Uani d . 1 . .
H H29 0.3948 -0.3382 0.3694 0.017 Uiso calc R 1 . .
C C30 0.37869(11) -0.2259(3) 0.27173(18) 0.0128(7) Uani d . 1 . .
C C31 0.36605(12) -0.3301(3) 0.21022(18) 0.0134(7) Uani d . 1 . .
C C32 0.31575(12) -0.3071(3) 0.1667(2) 0.0211(8) Uani d . 1 . .
H H32A 0.2964 -0.3286 0.1977 0.032 Uiso calc R 1 . .
H H32B 0.3077 -0.3667 0.1237 0.032 Uiso calc R 1 . .
H H32C 0.3112 -0.2116 0.1510 0.032 Uiso calc R 1 . .
C C33 0.39616(13) -0.3145(3) 0.16126(19) 0.0197(8) Uani d . 1 . .
H H33A 0.3949 -0.2200 0.1440 0.029 Uiso calc R 1 . .
H H33B 0.3857 -0.3760 0.1193 0.029 Uiso calc R 1 . .
H H33C 0.4275 -0.3374 0.1887 0.029 Uiso calc R 1 . .
C C34 0.37093(13) -0.4743(3) 0.24200(19) 0.0192(8) Uani d . 1 . .
H H34A 0.4026 -0.4900 0.2708 0.029 Uiso calc R 1 . .
H H34B 0.3622 -0.5409 0.2021 0.029 Uiso calc R 1 . .
H H34C 0.3512 -0.4845 0.2735 0.029 Uiso calc R 1 . .
C C35 0.31999(13) 0.2891(4) 0.3962(2) 0.0235(9) Uani d . 1 . .
H H35A 0.3243 0.2044 0.4246 0.035 Uiso calc R 1 . .
H H35B 0.2936 0.3384 0.4021 0.035 Uiso calc R 1 . .
H H35C 0.3472 0.3463 0.4136 0.035 Uiso calc R 1 . .
C C36 0.31217(12) 0.2557(3) 0.31679(19) 0.0151(7) Uani d . 1 . .
C C37 0.27627(12) 0.2902(3) 0.25854(19) 0.0165(7) Uani d . 1 . .
H H37 0.2504 0.3417 0.2599 0.020 Uiso calc R 1 . .
C C38 0.28465(11) 0.2357(3) 0.19677(19) 0.0135(7) Uani d . 1 . .
C C39 0.25545(11) 0.2429(3) 0.11802(19) 0.0161(7) Uani d . 1 . .
C C40 0.23969(13) 0.0981(4) 0.0912(2) 0.0226(8) Uani d . 1 . .
H H40A 0.2662 0.0413 0.0932 0.034 Uiso calc R 1 . .
H H40B 0.2198 0.1024 0.0407 0.034 Uiso calc R 1 . .
H H40C 0.2230 0.0583 0.1225 0.034 Uiso calc R 1 . .
C C41 0.28112(13) 0.3086(4) 0.06967(19) 0.0207(8) Uani d . 1 . .
H H41A 0.2887 0.4032 0.0853 0.031 Uiso calc R 1 . .
H H41B 0.2620 0.3076 0.0187 0.031 Uiso calc R 1 . .
H H41C 0.3091 0.2574 0.0740 0.031 Uiso calc R 1 . .
C C42 0.21324(13) 0.3302(4) 0.1133(2) 0.0268(9) Uani d . 1 . .
H H42A 0.1964 0.2903 0.1444 0.040 Uiso calc R 1 . .
H H42B 0.1938 0.3329 0.0626 0.040 Uiso calc R 1 . .
H H42C 0.2227 0.4232 0.1299 0.040 Uiso calc R 1 . .
C C43 0.47376(13) 0.2989(4) 0.41911(19) 0.0221(8) Uani d . 1 . .
H H43A 0.5021 0.3514 0.4338 0.033 Uiso calc R 1 . .
H H43B 0.4778 0.2133 0.4468 0.033 Uiso calc R 1 . .
H H43C 0.4493 0.3522 0.4291 0.033 Uiso calc R 1 . .
C C44 0.46164(12) 0.2678(3) 0.33922(19) 0.0147(7) Uani d . 1 . .
C C45 0.48131(12) 0.3107(3) 0.28783(18) 0.0149(7) Uani d . 1 . .
H H45 0.5073 0.3676 0.2961 0.018 Uiso calc R 1 . .
C C46 0.45629(11) 0.2557(3) 0.22097(18) 0.0114(7) Uani d . 1 . .
C C47 0.46406(11) 0.2750(3) 0.14721(18) 0.0133(7) Uani d . 1 . .
C C48 0.41874(12) 0.3039(3) 0.08872(18) 0.0176(8) Uani d . 1 . .
H H48A 0.3975 0.2290 0.0878 0.026 Uiso calc R 1 . .
H H48B 0.4239 0.3117 0.0408 0.026 Uiso calc R 1 . .
H H48C 0.4059 0.3896 0.1003 0.026 Uiso calc R 1 . .
C C49 0.48605(12) 0.1456(3) 0.12865(18) 0.0184(8) Uani d . 1 . .
H H49A 0.5157 0.1318 0.1650 0.028 Uiso calc R 1 . .
H H49B 0.4902 0.1550 0.0801 0.028 Uiso calc R 1 . .
H H49C 0.4664 0.0670 0.1290 0.028 Uiso calc R 1 . .
C C50 0.49600(12) 0.3960(4) 0.15076(19) 0.0198(8) Uani d . 1 . .
H H50A 0.4820 0.4792 0.1627 0.030 Uiso calc R 1 . .
H H50B 0.5016 0.4072 0.1033 0.030 Uiso calc R 1 . .
H H50C 0.5248 0.3791 0.1885 0.030 Uiso calc R 1 . .
C C51 0.35151(12) -0.0074(3) 0.06840(17) 0.0141(7) Uani d . 1 . .
H H51A 0.3324 -0.0898 0.0646 0.017 Uiso calc R 1 . .
H H51B 0.3317 0.0645 0.0391 0.017 Uiso calc R 1 . .
C C52 0.38681(12) -0.0406(4) 0.02965(19) 0.0200(8) Uani d . 1 . .
H H52A 0.4027 0.0432 0.0236 0.030 Uiso calc R 1 . .
H H52B 0.3717 -0.0799 -0.0184 0.030 Uiso calc R 1 . .
H H52C 0.4087 -0.1063 0.0588 0.030 Uiso calc R 1 . .
N N1 0.07412(9) 0.8236(3) 0.37771(15) 0.0121(6) Uani d . 1 . .
N N2 0.07824(10) 0.8365(3) 0.30840(15) 0.0124(6) Uani d . 1 . .
N N3 0.10774(9) 1.0444(3) 0.43714(14) 0.0119(6) Uani d . 1 . .
N N4 0.12043(9) 1.1077(3) 0.38183(14) 0.0123(6) Uani d . 1 . .
N N5 0.15723(9) 0.8378(3) 0.44915(15) 0.0120(6) Uani d . 1 . .
N N6 0.17460(9) 0.8516(3) 0.39090(15) 0.0126(6) Uani d . 1 . .
N N7 0.38859(9) -0.0301(3) 0.32718(14) 0.0104(6) Uani d . 1 . .
N N8 0.37768(9) -0.0905(3) 0.25958(14) 0.0118(6) Uani d . 1 . .
N N9 0.34176(9) 0.1836(3) 0.29166(15) 0.0113(6) Uani d . 1 . .
N N10 0.32491(9) 0.1696(3) 0.21670(15) 0.0130(6) Uani d . 1 . .
N N11 0.42514(9) 0.1887(3) 0.30460(14) 0.0108(6) Uani d . 1 . .
N N12 0.42220(9) 0.1797(3) 0.23139(15) 0.0109(6) Uani d . 1 . .
Zn Zn1 0.132356(13) 0.96547(4) 0.30485(2) 0.01207(9) Uani d . 1 . .
Zn Zn2 0.367891(13) 0.05372(4) 0.17312(2) 0.01172(9) 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(3) ?
N1 B1 N5 . . 110.5(3) ?
N3 B1 N5 . . 109.0(3) ?
N1 B1 H1 . . 109.1 ?
N3 B1 H1 . . 109.1 ?
N5 B1 H1 . . 109.1 ?
N11 B2 N9 . . 109.9(3) ?
N11 B2 N7 . . 110.2(3) ?
N9 B2 N7 . . 109.6(3) ?
N11 B2 H2 . . 109.0 ?
N9 B2 H2 . . 109.0 ?
N7 B2 H2 . . 109.0 ?
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 . . 108.0(3) ?
N1 C2 C1 . . 122.9(3) ?
C3 C2 C1 . . 129.1(3) ?
C2 C3 C4 . . 106.0(3) ?
C2 C3 H3 . . 127.0 ?
C4 C3 H3 . . 127.0 ?
N2 C4 C3 . . 109.8(3) ?
N2 C4 C5 . . 122.8(3) ?
C3 C4 C5 . . 127.3(3) ?
C4 C5 C6 . . 110.7(3) ?
C4 C5 C7 . . 108.6(3) ?
C6 C5 C7 . . 110.8(3) ?
C4 C5 C8 . . 109.3(3) ?
C6 C5 C8 . . 109.0(3) ?
C7 C5 C8 . . 108.4(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 . . 107.8(3) ?
N3 C10 C9 . . 123.3(3) ?
C11 C10 C9 . . 128.8(3) ?
C10 C11 C12 . . 106.1(3) ?
C10 C11 H11 . . 126.9 ?
C12 C11 H11 . . 126.9 ?
N4 C12 C11 . . 109.6(3) ?
N4 C12 C13 . . 122.7(3) ?
C11 C12 C13 . . 127.7(3) ?
C12 C13 C16 . . 110.3(3) ?
C12 C13 C15 . . 108.7(3) ?
C16 C13 C15 . . 108.2(3) ?
C12 C13 C14 . . 109.9(3) ?
C16 C13 C14 . . 108.9(3) ?
C15 C13 C14 . . 110.8(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 . . 108.1(3) ?
N5 C18 C17 . . 122.9(3) ?
C19 C18 C17 . . 129.0(3) ?
C18 C19 C20 . . 106.7(3) ?
C18 C19 H19 . . 126.7 ?
C20 C19 H19 . . 126.7 ?
N6 C20 C19 . . 109.0(3) ?
N6 C20 C21 . . 122.4(3) ?
C19 C20 C21 . . 128.5(3) ?
C20 C21 C23 . . 110.0(3) ?
C20 C21 C24 . . 109.0(3) ?
C23 C21 C24 . . 108.4(3) ?
C20 C21 C22 . . 109.8(3) ?
C23 C21 C22 . . 110.9(3) ?
C24 C21 C22 . . 108.7(3) ?
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(3) ?
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(3) ?
N7 C28 C27 . . 123.7(3) ?
C29 C28 C27 . . 129.1(3) ?
C28 C29 C30 . . 106.4(3) ?
C28 C29 H29 . . 126.8 ?
C30 C29 H29 . . 126.8 ?
N8 C30 C29 . . 109.9(3) ?
N8 C30 C31 . . 122.7(3) ?
C29 C30 C31 . . 127.3(3) ?
C33 C31 C30 . . 110.5(3) ?
C33 C31 C34 . . 109.6(3) ?
C30 C31 C34 . . 109.8(3) ?
C33 C31 C32 . . 110.6(3) ?
C30 C31 C32 . . 107.9(3) ?
C34 C31 C32 . . 108.3(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 . . 107.9(3) ?
N9 C36 C35 . . 123.5(3) ?
C37 C36 C35 . . 128.6(3) ?
C36 C37 C38 . . 107.0(3) ?
C36 C37 H37 . . 126.5 ?
C38 C37 H37 . . 126.5 ?
N10 C38 C37 . . 109.2(3) ?
N10 C38 C39 . . 122.0(3) ?
C37 C38 C39 . . 128.7(3) ?
C38 C39 C41 . . 111.3(3) ?
C38 C39 C42 . . 109.2(3) ?
C41 C39 C42 . . 108.1(3) ?
C38 C39 C40 . . 109.1(3) ?
C41 C39 C40 . . 110.8(3) ?
C42 C39 C40 . . 108.4(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 . . 122.2(3) ?
C45 C44 C43 . . 130.2(3) ?
C44 C45 C46 . . 107.5(3) ?
C44 C45 H45 . . 126.2 ?
C46 C45 H45 . . 126.2 ?
N12 C46 C45 . . 108.7(3) ?
N12 C46 C47 . . 123.5(3) ?
C45 C46 C47 . . 127.8(3) ?
C46 C47 C49 . . 108.5(3) ?
C46 C47 C50 . . 109.4(3) ?
C49 C47 C50 . . 109.3(3) ?
C46 C47 C48 . . 110.1(3) ?
C49 C47 C48 . . 110.7(3) ?
C50 C47 C48 . . 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 . . 123.1(2) ?
C52 C51 H51A . . 106.6 ?
Zn2 C51 H51A . . 106.6 ?
C52 C51 H51B . . 106.6 ?
Zn2 C51 H51B . . 106.6 ?
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 . . 110.1(3) ?
C2 N1 B1 . . 128.6(3) ?
N2 N1 B1 . . 121.1(3) ?
C4 N2 N1 . . 106.1(3) ?
C4 N2 Zn1 . . 141.3(2) ?
N1 N2 Zn1 . . 112.67(19) ?
C10 N3 N4 . . 110.2(3) ?
C10 N3 B1 . . 129.2(3) ?
N4 N3 B1 . . 120.4(3) ?
C12 N4 N3 . . 106.2(3) ?
C12 N4 Zn1 . . 141.3(2) ?
N3 N4 Zn1 . . 112.46(19) ?
C18 N5 N6 . . 109.6(3) ?
C18 N5 B1 . . 129.5(3) ?
N6 N5 B1 . . 120.9(3) ?
C20 N6 N5 . . 106.6(3) ?
C20 N6 Zn1 . . 140.1(2) ?
N5 N6 Zn1 . . 112.95(19) ?
C28 N7 N8 . . 110.5(3) ?
C28 N7 B2 . . 129.2(3) ?
N8 N7 B2 . . 120.3(2) ?
C30 N8 N7 . . 106.0(3) ?
C30 N8 Zn2 . . 141.2(2) ?
N7 N8 Zn2 . . 112.76(18) ?
C36 N9 N10 . . 109.7(3) ?
C36 N9 B2 . . 128.9(3) ?
N10 N9 B2 . . 121.3(3) ?
C38 N10 N9 . . 106.1(3) ?
C38 N10 Zn2 . . 141.5(2) ?
N9 N10 Zn2 . . 112.3(2) ?
C44 N11 N12 . . 109.1(3) ?
C44 N11 B2 . . 129.5(3) ?
N12 N11 B2 . . 121.2(3) ?
C46 N12 N11 . . 107.1(3) ?
C46 N12 Zn2 . . 140.7(2) ?
N11 N12 Zn2 . . 112.2(2) ?
C25 Zn1 N6 . . 123.14(13) ?
C25 Zn1 N2 . . 128.84(12) ?
N6 Zn1 N2 . . 88.22(11) ?
C25 Zn1 N4 . . 122.04(12) ?
N6 Zn1 N4 . . 89.85(10) ?
N2 Zn1 N4 . . 93.99(11) ?
C51 Zn2 N10 . . 123.85(12) ?
C51 Zn2 N12 . . 128.86(13) ?
N10 Zn2 N12 . . 88.17(11) ?
C51 Zn2 N8 . . 121.00(12) ?
N10 Zn2 N8 . . 90.60(11) ?
N12 Zn2 N8 . . 93.92(10) ?
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 . 1.535(4) ?
B1 N3 . 1.537(4) ?
B1 N5 . 1.539(5) ?
B1 H1 . 1.0000 ?
B2 N11 . 1.523(5) ?
B2 N9 . 1.538(4) ?
B2 N7 . 1.545(4) ?
B2 H2 . 1.0000 ?
C1 C2 . 1.495(5) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 N1 . 1.346(4) ?
C2 C3 . 1.374(5) ?
C3 C4 . 1.394(5) ?
C3 H3 . 0.9500 ?
C4 N2 . 1.347(4) ?
C4 C5 . 1.524(4) ?
C5 C6 . 1.528(5) ?
C5 C7 . 1.536(4) ?
C5 C8 . 1.539(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 . 1.493(5) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 N3 . 1.340(4) ?
C10 C11 . 1.382(5) ?
C11 C12 . 1.395(5) ?
C11 H11 . 0.9500 ?
C12 N4 . 1.346(4) ?
C12 C13 . 1.510(5) ?
C13 C16 . 1.531(5) ?
C13 C15 . 1.533(5) ?
C13 C14 . 1.534(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 . 1.496(5) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 N5 . 1.352(4) ?
C18 C19 . 1.364(5) ?
C19 C20 . 1.402(5) ?
C19 H19 . 0.9500 ?
C20 N6 . 1.349(4) ?
C20 C21 . 1.513(5) ?
C21 C23 . 1.527(5) ?
C21 C24 . 1.528(5) ?
C21 C22 . 1.531(5) ?
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(5) ?
C25 Zn1 . 1.999(3) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.493(5) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 N7 . 1.350(4) ?
C28 C29 . 1.378(5) ?
C29 C30 . 1.388(5) ?
C29 H29 . 0.9500 ?
C30 N8 . 1.345(4) ?
C30 C31 . 1.520(4) ?
C31 C33 . 1.509(5) ?
C31 C34 . 1.528(4) ?
C31 C32 . 1.544(5) ?
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 . 1.504(5) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 N9 . 1.349(4) ?
C36 C37 . 1.361(5) ?
C37 C38 . 1.390(5) ?
C37 H37 . 0.9500 ?
C38 N10 . 1.350(4) ?
C38 C39 . 1.513(5) ?
C39 C41 . 1.527(5) ?
C39 C42 . 1.537(5) ?
C39 C40 . 1.537(5) ?
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 . 1.495(5) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 N11 . 1.365(4) ?
C44 C45 . 1.366(5) ?
C45 C46 . 1.393(4) ?
C45 H45 . 0.9500 ?
C46 N12 . 1.350(4) ?
C46 C47 . 1.513(4) ?
C47 C49 . 1.527(5) ?
C47 C50 . 1.529(5) ?
C47 C48 . 1.536(4) ?
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 . 1.522(5) ?
C51 Zn2 . 2.010(3) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
N1 N2 . 1.376(4) ?
N2 Zn1 . 2.109(3) ?
N3 N4 . 1.380(4) ?
N4 Zn1 . 2.138(3) ?
N5 N6 . 1.379(4) ?
N6 Zn1 . 2.095(3) ?
N7 N8 . 1.372(4) ?
N8 Zn2 . 2.129(3) ?
N9 N10 . 1.382(4) ?
N10 Zn2 . 2.095(3) ?
N11 N12 . 1.381(3) ?
N12 Zn2 . 2.113(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(3) ?
C2 C3 C4 N2 . . . . -1.5(4) ?
C2 C3 C4 C5 . . . . 177.6(3) ?
N2 C4 C5 C6 . . . . 45.9(4) ?
C3 C4 C5 C6 . . . . -133.2(3) ?
N2 C4 C5 C7 . . . . -75.9(4) ?
C3 C4 C5 C7 . . . . 105.0(4) ?
N2 C4 C5 C8 . . . . 166.0(3) ?
C3 C4 C5 C8 . . . . -13.1(5) ?
N3 C10 C11 C12 . . . . -0.2(4) ?
C9 C10 C11 C12 . . . . 178.9(3) ?
C10 C11 C12 N4 . . . . 0.9(4) ?
C10 C11 C12 C13 . . . . -176.6(3) ?
N4 C12 C13 C16 . . . . 179.2(3) ?
C11 C12 C13 C16 . . . . -3.7(5) ?
N4 C12 C13 C15 . . . . -62.4(4) ?
C11 C12 C13 C15 . . . . 114.7(4) ?
N4 C12 C13 C14 . . . . 59.0(4) ?
C11 C12 C13 C14 . . . . -123.8(4) ?
N5 C18 C19 C20 . . . . 0.5(4) ?
C17 C18 C19 C20 . . . . -179.1(3) ?
C18 C19 C20 N6 . . . . -0.7(4) ?
C18 C19 C20 C21 . . . . -178.3(3) ?
N6 C20 C21 C23 . . . . -55.5(4) ?
C19 C20 C21 C23 . . . . 121.9(4) ?
N6 C20 C21 C24 . . . . -174.3(3) ?
C19 C20 C21 C24 . . . . 3.1(5) ?
N6 C20 C21 C22 . . . . 66.8(4) ?
C19 C20 C21 C22 . . . . -115.9(4) ?
N7 C28 C29 C30 . . . . -0.6(4) ?
C27 C28 C29 C30 . . . . 179.2(4) ?
C28 C29 C30 N8 . . . . 1.1(4) ?
C28 C29 C30 C31 . . . . -176.7(3) ?
N8 C30 C31 C33 . . . . 58.7(4) ?
C29 C30 C31 C33 . . . . -123.7(4) ?
N8 C30 C31 C34 . . . . 179.7(3) ?
C29 C30 C31 C34 . . . . -2.7(5) ?
N8 C30 C31 C32 . . . . -62.4(4) ?
C29 C30 C31 C32 . . . . 115.2(4) ?
N9 C36 C37 C38 . . . . 0.5(4) ?
C35 C36 C37 C38 . . . . -179.9(3) ?
C36 C37 C38 N10 . . . . -0.2(4) ?
C36 C37 C38 C39 . . . . 179.4(3) ?
N10 C38 C39 C41 . . . . -58.3(4) ?
C37 C38 C39 C41 . . . . 122.2(4) ?
N10 C38 C39 C42 . . . . -177.4(3) ?
C37 C38 C39 C42 . . . . 3.0(5) ?
N10 C38 C39 C40 . . . . 64.3(4) ?
C37 C38 C39 C40 . . . . -115.3(4) ?
N11 C44 C45 C46 . . . . -0.3(4) ?
C43 C44 C45 C46 . . . . -178.3(3) ?
C44 C45 C46 N12 . . . . -0.5(4) ?
C44 C45 C46 C47 . . . . 179.1(3) ?
N12 C46 C47 C49 . . . . -76.8(4) ?
C45 C46 C47 C49 . . . . 103.7(4) ?
N12 C46 C47 C50 . . . . 164.1(3) ?
C45 C46 C47 C50 . . . . -15.5(5) ?
N12 C46 C47 C48 . . . . 44.5(4) ?
C45 C46 C47 C48 . . . . -135.1(3) ?
C3 C2 N1 N2 . . . . 0.3(4) ?
C1 C2 N1 N2 . . . . 178.5(3) ?
C3 C2 N1 B1 . . . . -175.1(3) ?
C1 C2 N1 B1 . . . . 3.1(5) ?
N3 B1 N1 C2 . . . . -120.4(4) ?
N5 B1 N1 C2 . . . . 119.1(4) ?
N3 B1 N1 N2 . . . . 64.6(4) ?
N5 B1 N1 N2 . . . . -55.9(4) ?
C3 C4 N2 N1 . . . . 1.7(3) ?
C5 C4 N2 N1 . . . . -177.5(3) ?
C3 C4 N2 Zn1 . . . . -178.6(3) ?
C5 C4 N2 Zn1 . . . . 2.2(5) ?
C2 N1 N2 C4 . . . . -1.2(3) ?
B1 N1 N2 C4 . . . . 174.6(3) ?
C2 N1 N2 Zn1 . . . . 178.9(2) ?
B1 N1 N2 Zn1 . . . . -5.3(3) ?
C11 C10 N3 N4 . . . . -0.5(4) ?
C9 C10 N3 N4 . . . . -179.7(3) ?
C11 C10 N3 B1 . . . . 174.6(3) ?
C9 C10 N3 B1 . . . . -4.6(5) ?
N1 B1 N3 C10 . . . . 119.9(4) ?
N5 B1 N3 C10 . . . . -118.8(4) ?
N1 B1 N3 N4 . . . . -65.4(4) ?
N5 B1 N3 N4 . . . . 55.9(4) ?
C11 C12 N4 N3 . . . . -1.1(3) ?
C13 C12 N4 N3 . . . . 176.5(3) ?
C11 C12 N4 Zn1 . . . . 176.0(3) ?
C13 C12 N4 Zn1 . . . . -6.4(5) ?
C10 N3 N4 C12 . . . . 1.0(3) ?
B1 N3 N4 C12 . . . . -174.6(3) ?
C10 N3 N4 Zn1 . . . . -177.1(2) ?
B1 N3 N4 Zn1 . . . . 7.3(3) ?
C19 C18 N5 N6 . . . . -0.1(4) ?
C17 C18 N5 N6 . . . . 179.5(3) ?
C19 C18 N5 B1 . . . . 177.7(3) ?
C17 C18 N5 B1 . . . . -2.7(5) ?
N1 B1 N5 C18 . . . . -122.8(3) ?
N3 B1 N5 C18 . . . . 116.0(3) ?
N1 B1 N5 N6 . . . . 54.9(4) ?
N3 B1 N5 N6 . . . . -66.3(3) ?
C19 C20 N6 N5 . . . . 0.6(3) ?
C21 C20 N6 N5 . . . . 178.4(3) ?
C19 C20 N6 Zn1 . . . . 172.9(3) ?
C21 C20 N6 Zn1 . . . . -9.3(5) ?
C18 N5 N6 C20 . . . . -0.3(3) ?
B1 N5 N6 C20 . . . . -178.4(3) ?
C18 N5 N6 Zn1 . . . . -174.9(2) ?
B1 N5 N6 Zn1 . . . . 7.0(3) ?
C29 C28 N7 N8 . . . . -0.2(4) ?
C27 C28 N7 N8 . . . . -179.9(3) ?
C29 C28 N7 B2 . . . . 177.8(3) ?
C27 C28 N7 B2 . . . . -1.9(6) ?
N11 B2 N7 C28 . . . . 118.0(3) ?
N9 B2 N7 C28 . . . . -120.9(3) ?
N11 B2 N7 N8 . . . . -64.2(4) ?
N9 B2 N7 N8 . . . . 56.9(4) ?
C29 C30 N8 N7 . . . . -1.2(4) ?
C31 C30 N8 N7 . . . . 176.7(3) ?
C29 C30 N8 Zn2 . . . . 175.2(3) ?
C31 C30 N8 Zn2 . . . . -6.9(6) ?
C28 N7 N8 C30 . . . . 0.9(4) ?
B2 N7 N8 C30 . . . . -177.4(3) ?
C28 N7 N8 Zn2 . . . . -176.7(2) ?
B2 N7 N8 Zn2 . . . . 5.1(4) ?
C37 C36 N9 N10 . . . . -0.6(4) ?
C35 C36 N9 N10 . . . . 179.8(3) ?
C37 C36 N9 B2 . . . . 176.6(3) ?
C35 C36 N9 B2 . . . . -3.1(5) ?
N11 B2 N9 C36 . . . . -119.5(3) ?
N7 B2 N9 C36 . . . . 119.2(3) ?
N11 B2 N9 N10 . . . . 57.4(4) ?
N7 B2 N9 N10 . . . . -63.9(4) ?
C37 C38 N10 N9 . . . . -0.2(3) ?
C39 C38 N10 N9 . . . . -179.8(3) ?
C37 C38 N10 Zn2 . . . . 178.1(3) ?
C39 C38 N10 Zn2 . . . . -1.5(5) ?
C36 N9 N10 C38 . . . . 0.5(3) ?
B2 N9 N10 C38 . . . . -177.0(3) ?
C36 N9 N10 Zn2 . . . . -178.4(2) ?
B2 N9 N10 Zn2 . . . . 4.2(3) ?
C45 C44 N11 N12 . . . . 1.0(4) ?
C43 C44 N11 N12 . . . . 179.2(3) ?
C45 C44 N11 B2 . . . . -173.2(3) ?
C43 C44 N11 B2 . . . . 5.0(5) ?
N9 B2 N11 C44 . . . . 118.5(3) ?
N7 B2 N11 C44 . . . . -120.5(3) ?
N9 B2 N11 N12 . . . . -55.1(4) ?
N7 B2 N11 N12 . . . . 65.9(4) ?
C45 C46 N12 N11 . . . . 1.1(3) ?
C47 C46 N12 N11 . . . . -178.5(3) ?
C45 C46 N12 Zn2 . . . . -178.1(3) ?
C47 C46 N12 Zn2 . . . . 2.3(5) ?
C44 N11 N12 C46 . . . . -1.3(3) ?
B2 N11 N12 C46 . . . . 173.4(3) ?
C44 N11 N12 Zn2 . . . . 178.1(2) ?
B2 N11 N12 Zn2 . . . . -7.1(3) ?
C26 C25 Zn1 N6 . . . . 156.1(3) ?
C26 C25 Zn1 N2 . . . . 37.6(3) ?
C26 C25 Zn1 N4 . . . . -90.0(3) ?
C20 N6 Zn1 C25 . . . . -0.4(4) ?
N5 N6 Zn1 C25 . . . . 171.6(2) ?
C20 N6 Zn1 N2 . . . . 136.4(3) ?
N5 N6 Zn1 N2 . . . . -51.6(2) ?
C20 N6 Zn1 N4 . . . . -129.6(3) ?
N5 N6 Zn1 N4 . . . . 42.4(2) ?
C4 N2 Zn1 C25 . . . . 3.6(4) ?
N1 N2 Zn1 C25 . . . . -176.6(2) ?
C4 N2 Zn1 N6 . . . . -129.0(4) ?
N1 N2 Zn1 N6 . . . . 50.7(2) ?
C4 N2 Zn1 N4 . . . . 141.3(3) ?
N1 N2 Zn1 N4 . . . . -39.0(2) ?
C12 N4 Zn1 C25 . . . . 2.7(4) ?
N3 N4 Zn1 C25 . . . . 179.75(19) ?
C12 N4 Zn1 N6 . . . . 132.8(4) ?
N3 N4 Zn1 N6 . . . . -50.2(2) ?
C12 N4 Zn1 N2 . . . . -139.0(3) ?
N3 N4 Zn1 N2 . . . . 38.0(2) ?
C52 C51 Zn2 N10 . . . . 155.4(2) ?
C52 C51 Zn2 N12 . . . . 36.0(3) ?
C52 C51 Zn2 N8 . . . . -89.9(3) ?
C38 N10 Zn2 C51 . . . . -5.7(4) ?
N9 N10 Zn2 C51 . . . . 172.44(19) ?
C38 N10 Zn2 N12 . . . . 131.5(4) ?
N9 N10 Zn2 N12 . . . . -50.3(2) ?
C38 N10 Zn2 N8 . . . . -134.6(4) ?
N9 N10 Zn2 N8 . . . . 43.6(2) ?
C46 N12 Zn2 C51 . . . . 5.0(4) ?
N11 N12 Zn2 C51 . . . . -174.20(19) ?
C46 N12 Zn2 N10 . . . . -128.6(3) ?
N11 N12 Zn2 N10 . . . . 52.2(2) ?
C46 N12 Zn2 N8 . . . . 140.9(3) ?
N11 N12 Zn2 N8 . . . . -38.3(2) ?
C30 N8 Zn2 C51 . . . . 3.9(4) ?
N7 N8 Zn2 C51 . . . . -179.9(2) ?
C30 N8 Zn2 N10 . . . . 134.9(4) ?
N7 N8 Zn2 N10 . . . . -48.9(2) ?
C30 N8 Zn2 N12 . . . . -136.9(4) ?
N7 N8 Zn2 N12 . . . . 39.3(2) ?
