#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051008
loop_
_publ_author_name
'Renard, Sylvie L.'
'Franken, Andreas'
'Kilner, Colin A.'
'Kennedy, John D.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Carbaborane salts of [ZnCl(HpztBu)3]+, a host for inorganic anions
 (HpztBu???=???5-tert-butylpyrazole)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1634
_journal_paper_doi               10.1039/b207966f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C21 H36 Cl N6 Zn, C7 H14 B9, 0.2[C5 H12]'
_chemical_formula_sum            'C29 H52.4 B9 Cl N6 Zn'
_chemical_formula_weight         683.28
_chemical_name_systematic
; 
[Chloro-tris(5-tertbutylpyrazole)zinc(II)][1-phenyl-nonahydro-closo-1-
carbanonaborate] pentane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3662(4)
_cell_angle_beta                 97.0776(4)
_cell_angle_gamma                100.9195(6)
_cell_formula_units_Z            4
_cell_length_a                   10.8007(1)
_cell_length_b                   15.4087(1)
_cell_length_c                   24.7967(3)
_cell_measurement_reflns_used    81059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.95
_cell_volume                     3932.71(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81059
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         18005
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0443
_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/[σ²(Fo²)+(0.0650P)²+1.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                14167
_reflns_number_total             18005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207966f.txt
_cod_data_source_block           sr53a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3932.70(7)
_cod_original_formula_sum        'C29 H52.40 B9 Cl N6 Zn'
_cod_database_code               7051008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.03383(2) -0.034087(16) 0.078742(9) 0.02997(7) Uani 1 1 d . . .
Cl2 Cl -0.17440(5) 0.03881(3) 0.04058(2) 0.03345(12) Uani 1 1 d . . .
N3 N -0.10122(16) -0.05685(12) 0.14826(7) 0.0316(4) Uani 1 1 d . . .
N4 N -0.04749(16) -0.10152(12) 0.18403(7) 0.0324(4) Uani 1 1 d . . .
H4 H 0.0263 -0.1172 0.1822 0.039 Uiso 1 1 calc R . .
C5 C -0.12048(19) -0.11899(13) 0.22275(8) 0.0287(4) Uani 1 1 d . . .
C6 C -0.2266(2) -0.08438(16) 0.21125(9) 0.0369(5) Uani 1 1 d . . .
H6 H -0.2967 -0.0858 0.2310 0.044 Uiso 1 1 calc R . .
C7 C -0.2108(2) -0.04690(15) 0.16493(9) 0.0353(5) Uani 1 1 d . . .
H7 H -0.2703 -0.0181 0.1476 0.042 Uiso 1 1 calc R . .
C8 C -0.0815(2) -0.16962(14) 0.26628(8) 0.0325(4) Uani 1 1 d . . .
C9 C 0.0553(2) -0.12694(17) 0.29542(10) 0.0447(6) Uani 1 1 d . . .
H9A H 0.1131 -0.1275 0.2679 0.067 Uiso 1 1 calc R . .
H9B H 0.0805 -0.1615 0.3229 0.067 Uiso 1 1 calc R . .
H9C H 0.0600 -0.0644 0.3141 0.067 Uiso 1 1 calc R . .
C10 C -0.1728(3) -0.16562(19) 0.30891(10) 0.0496(6) Uani 1 1 d . . .
H10A H -0.1680 -0.1024 0.3263 0.074 Uiso 1 1 calc R . .
H10B H -0.1485 -0.1984 0.3375 0.074 Uiso 1 1 calc R . .
H10C H -0.2604 -0.1934 0.2902 0.074 Uiso 1 1 calc R . .
C11 C -0.0899(3) -0.26802(16) 0.23827(10) 0.0479(6) Uani 1 1 d . . .
H11A H -0.1782 -0.2957 0.2204 0.072 Uiso 1 1 calc R . .
H11B H -0.0635 -0.3013 0.2663 0.072 Uiso 1 1 calc R . .
H11C H -0.0335 -0.2700 0.2102 0.072 Uiso 1 1 calc R . .
N12 N -0.06531(17) -0.16090(12) 0.03595(7) 0.0325(4) Uani 1 1 d . . .
N13 N -0.00978(17) -0.19812(12) -0.00581(7) 0.0322(4) Uani 1 1 d . . .
H13 H 0.0540 -0.1682 -0.0186 0.039 Uiso 1 1 calc R . .
C14 C -0.0632(2) -0.28601(14) -0.02548(9) 0.0352(5) Uani 1 1 d . . .
C15 C -0.1583(2) -0.30674(17) 0.00538(10) 0.0470(6) Uani 1 1 d . . .
H15 H -0.2139 -0.3639 0.0018 0.056 Uiso 1 1 calc R . .
C16 C -0.1567(2) -0.22820(16) 0.04246(10) 0.0435(5) Uani 1 1 d . . .
H16 H -0.2127 -0.2226 0.0689 0.052 Uiso 1 1 calc R . .
C17 C -0.0213(2) -0.34242(15) -0.07332(9) 0.0406(5) Uani 1 1 d . . .
C18 C -0.0086(3) -0.43328(17) -0.05896(12) 0.0512(6) Uani 1 1 d . . .
H18A H 0.0545 -0.4229 -0.0252 0.077 Uiso 1 1 calc R . .
H18B H 0.0193 -0.4700 -0.0897 0.077 Uiso 1 1 calc R . .
H18C H -0.0915 -0.4651 -0.0527 0.077 Uiso 1 1 calc R . .
C19 C -0.1250(3) -0.3585(2) -0.12460(11) 0.0629(8) Uani 1 1 d . . .
H19A H -0.2053 -0.3930 -0.1176 0.094 Uiso 1 1 calc R . .
H19B H -0.0982 -0.3926 -0.1568 0.094 Uiso 1 1 calc R . .
H19C H -0.1377 -0.3003 -0.1322 0.094 Uiso 1 1 calc R . .
C20 C 0.1082(3) -0.29463(18) -0.08450(12) 0.0579(7) Uani 1 1 d . . .
H20A H 0.0985 -0.2401 -0.0982 0.087 Uiso 1 1 calc R . .
H20B H 0.1386 -0.3354 -0.1124 0.087 Uiso 1 1 calc R . .
H20C H 0.1701 -0.2779 -0.0500 0.087 Uiso 1 1 calc R . .
N21 N 0.13195(16) 0.05283(12) 0.10679(7) 0.0322(4) Uani 1 1 d . A .
N22 N 0.24139(16) 0.06337(12) 0.08523(8) 0.0354(4) Uani 1 1 d . A .
H22 H 0.2496 0.0326 0.0528 0.042 Uiso 1 1 calc R . .
C23 C 0.3361(2) 0.12591(16) 0.11877(10) 0.0398(5) Uani 1 1 d D . .
C24 C 0.2855(2) 0.15796(18) 0.16495(10) 0.0464(6) Uani 1 1 d . A .
H24 H 0.3280 0.2032 0.1965 0.056 Uiso 1 1 calc R . .
C25 C 0.1595(2) 0.11035(16) 0.15565(9) 0.0402(5) Uani 1 1 d . . .
H25 H 0.1009 0.1178 0.1808 0.048 Uiso 1 1 calc R A .
C26A C 0.4630(6) 0.1569(5) 0.0991(3) 0.036(2) Uiso 0.45 1 d PD A 1
C27A C 0.5391(7) 0.2412(5) 0.1392(3) 0.0687(18) Uiso 0.45 1 d PD A 1
H27A H 0.6237 0.2580 0.1289 0.103 Uiso 0.45 1 calc PR A 1
H27B H 0.5486 0.2298 0.1770 0.103 Uiso 0.45 1 calc PR A 1
H27C H 0.4943 0.2907 0.1379 0.103 Uiso 0.45 1 calc PR A 1
C28A C 0.4489(6) 0.1740(5) 0.0418(2) 0.0561(15) Uiso 0.45 1 d PD A 1
H28A H 0.4012 0.1188 0.0157 0.084 Uiso 0.45 1 calc PR A 1
H28B H 0.5337 0.1918 0.0318 0.084 Uiso 0.45 1 calc PR A 1
H28C H 0.4027 0.2226 0.0400 0.084 Uiso 0.45 1 calc PR A 1
C29A C 0.5303(7) 0.0774(5) 0.1019(4) 0.0713(19) Uiso 0.45 1 d PD A 1
H29A H 0.4723 0.0207 0.0819 0.107 Uiso 0.45 1 calc PR A 1
H29B H 0.5538 0.0740 0.1408 0.107 Uiso 0.45 1 calc PR A 1
H29C H 0.6075 0.0869 0.0848 0.107 Uiso 0.45 1 calc PR A 1
C26B C 0.4695(12) 0.1414(9) 0.1035(6) 0.044(5) Uiso 0.30 1 d PD A 2
C27B C 0.5693(12) 0.1679(10) 0.1566(5) 0.082(5) Uiso 0.30 1 d PD A 2
H27D H 0.5492 0.2176 0.1823 0.123 Uiso 0.30 1 calc PR A 2
H27E H 0.6544 0.1873 0.1473 0.123 Uiso 0.30 1 calc PR A 2
H27F H 0.5681 0.1158 0.1743 0.123 Uiso 0.30 1 calc PR A 2
C28B C 0.4805(12) 0.2268(8) 0.0781(6) 0.076(3) Uiso 0.30 1 d PD A 2
H28D H 0.4216 0.2130 0.0428 0.114 Uiso 0.30 1 calc PR A 2
H28E H 0.5683 0.2458 0.0716 0.114 Uiso 0.30 1 calc PR A 2
H28F H 0.4587 0.2755 0.1039 0.114 Uiso 0.30 1 calc PR A 2
C29B C 0.4990(8) 0.0605(5) 0.0690(4) 0.0393(17) Uiso 0.30 1 d PD A 2
H29D H 0.4698 0.0071 0.0842 0.059 Uiso 0.30 1 calc PR A 2
H29E H 0.5914 0.0698 0.0693 0.059 Uiso 0.30 1 calc PR A 2
H29F H 0.4551 0.0513 0.0307 0.059 Uiso 0.30 1 calc PR A 2
C26C C 0.4723(13) 0.1500(11) 0.1107(6) 0.046(6) Uiso 0.25 1 d PD A 3
C27C C 0.5679(11) 0.1408(10) 0.1570(5) 0.054(3) Uiso 0.25 1 d PD A 3
H27G H 0.5572 0.1781 0.1918 0.081 Uiso 0.25 1 calc PR A 3
H27H H 0.6543 0.1610 0.1493 0.081 Uiso 0.25 1 calc PR A 3
H27I H 0.5549 0.0774 0.1603 0.081 Uiso 0.25 1 calc PR A 3
C28C C 0.4957(11) 0.2492(7) 0.1030(6) 0.057(3) Uiso 0.25 1 d PD A 3
H28G H 0.4279 0.2556 0.0748 0.086 Uiso 0.25 1 calc PR A 3
H28H H 0.5786 0.2651 0.0909 0.086 Uiso 0.25 1 calc PR A 3
H28I H 0.4954 0.2896 0.1383 0.086 Uiso 0.25 1 calc PR A 3
C29C C 0.4876(10) 0.0912(8) 0.0537(4) 0.051(3) Uiso 0.25 1 d PD A 3
H29G H 0.4636 0.0270 0.0546 0.077 Uiso 0.25 1 calc PR A 3
H29H H 0.5767 0.1060 0.0480 0.077 Uiso 0.25 1 calc PR A 3
H29I H 0.4320 0.1043 0.0232 0.077 Uiso 0.25 1 calc PR A 3
B30 B 0.2457(3) -0.1449(2) 0.14765(13) 0.0474(7) Uani 1 1 d . . .
H30 H 0.1917 -0.0904 0.1580 0.057 Uiso 1 1 calc R . .
B31 B 0.3051(3) -0.17774(19) 0.08924(12) 0.0425(6) Uani 1 1 d . . .
H31 H 0.2909 -0.1421 0.0541 0.051 Uiso 1 1 calc R . .
B32 B 0.1903(3) -0.2554(2) 0.11695(14) 0.0477(7) Uani 1 1 d . . .
H32 H 0.0847 -0.2817 0.1042 0.057 Uiso 1 1 calc R . .
B33 B 0.4047(3) -0.13966(18) 0.15835(12) 0.0398(6) Uani 1 1 d . . .
H33 H 0.4705 -0.0733 0.1786 0.048 Uiso 1 1 calc R . .
B34 B 0.2906(3) -0.2175(2) 0.18649(13) 0.0449(6) Uani 1 1 d . . .
H34 H 0.2652 -0.2135 0.2292 0.054 Uiso 1 1 calc R . .
B35 B 0.3009(3) -0.29713(19) 0.07505(12) 0.0413(6) Uani 1 1 d . . .
H35 H 0.2658 -0.3390 0.0321 0.050 Uiso 1 1 calc R . .
B36 B 0.4516(2) -0.21542(17) 0.10451(11) 0.0359(5) Uani 1 1 d . . .
H36 H 0.5366 -0.1920 0.0850 0.043 Uiso 1 1 calc R . .
B37 B 0.4408(2) -0.24380(17) 0.17280(10) 0.0349(5) Uani 1 1 d . . .
H37 H 0.5171 -0.2430 0.2079 0.042 Uiso 1 1 calc R . .
B38 B 0.2895(2) -0.32566(19) 0.14322(12) 0.0402(6) Uani 1 1 d . . .
H38 H 0.2449 -0.3902 0.1546 0.048 Uiso 1 1 calc R . .
C39 C 0.4174(2) -0.31632(14) 0.11553(9) 0.0334(4) Uani 1 1 d . . .
C40 C 0.4915(2) -0.38717(15) 0.10193(9) 0.0364(5) Uani 1 1 d . . .
C41 C 0.4314(3) -0.47504(18) 0.07639(12) 0.0536(7) Uani 1 1 d . . .
H41 H 0.3408 -0.4911 0.0678 0.064 Uiso 1 1 calc R . .
C42 C 0.5023(3) -0.5401(2) 0.06310(14) 0.0679(9) Uani 1 1 d . . .
H42 H 0.4599 -0.6000 0.0450 0.081 Uiso 1 1 calc R . .
C43 C 0.6340(3) -0.5182(2) 0.07607(12) 0.0620(8) Uani 1 1 d . . .
H43 H 0.6822 -0.5630 0.0675 0.074 Uiso 1 1 calc R . .
C44 C 0.6947(3) -0.4313(2) 0.10140(11) 0.0514(6) Uani 1 1 d . . .
H44 H 0.7853 -0.4157 0.1100 0.062 Uiso 1 1 calc R . .
C45 C 0.6243(2) -0.36584(17) 0.11457(10) 0.0414(5) Uani 1 1 d . . .
H45 H 0.6673 -0.3060 0.1324 0.050 Uiso 1 1 calc R . .
Zn46 Zn 0.48457(2) 0.352192(16) 0.462003(10) 0.03361(8) Uani 1 1 d . . .
Cl47 Cl 0.64792(5) 0.44150(4) 0.52744(2) 0.03692(12) Uani 1 1 d . B .
N48A N 0.5360(10) 0.2309(9) 0.4419(6) 0.037(6) Uiso 0.45 1 d PD B 1
N49A N 0.4671(5) 0.1681(4) 0.3972(2) 0.0320(16) Uiso 0.45 1 d PD B 1
H49A H 0.3865 0.1636 0.3835 0.038 Uiso 0.45 1 calc PR B 1
C50A C 0.5425(5) 0.1142(4) 0.3775(2) 0.0378(15) Uiso 0.45 1 d PD B 1
C51A C 0.6596(6) 0.1442(5) 0.4094(3) 0.039(2) Uiso 0.45 1 d PD B 1
H51A H 0.7322 0.1185 0.4056 0.047 Uiso 0.45 1 calc PR B 1
C52A C 0.6540(10) 0.2182(7) 0.4483(6) 0.032(3) Uiso 0.45 1 d PD B 1
H52A H 0.7233 0.2543 0.4754 0.038 Uiso 0.45 1 calc PR B 1
C53A C 0.5034(6) 0.0447(4) 0.3237(3) 0.0504(13) Uiso 0.45 1 d PD B 1
C54A C 0.5654(8) 0.0878(6) 0.2796(3) 0.086(2) Uiso 0.45 1 d PD B 1
H54A H 0.5458 0.1475 0.2806 0.129 Uiso 0.45 1 calc PR B 1
H54B H 0.5317 0.0493 0.2428 0.129 Uiso 0.45 1 calc PR B 1
H54C H 0.6582 0.0940 0.2874 0.129 Uiso 0.45 1 calc PR B 1
C55A C 0.3623(8) 0.0172(7) 0.3080(4) 0.086(3) Uiso 0.45 1 d PD B 1
H55A H 0.3254 -0.0051 0.3384 0.129 Uiso 0.45 1 calc PR B 1
H55B H 0.3402 -0.0309 0.2744 0.129 Uiso 0.45 1 calc PR B 1
H55C H 0.3282 0.0693 0.3009 0.129 Uiso 0.45 1 calc PR B 1
C56A C 0.5602(8) -0.0351(5) 0.3237(4) 0.065(2) Uiso 0.45 1 d PD B 1
H56A H 0.6527 -0.0153 0.3360 0.097 Uiso 0.45 1 calc PR B 1
H56B H 0.5432 -0.0724 0.2860 0.097 Uiso 0.45 1 calc PR B 1
H56C H 0.5224 -0.0705 0.3490 0.097 Uiso 0.45 1 calc PR B 1
N48B N 0.5269(15) 0.2309(10) 0.4421(8) 0.030(6) Uiso 0.35 1 d PD B 2
N49B N 0.4613(10) 0.1537(6) 0.4074(5) 0.030(3) Uiso 0.35 1 d PD B 2
H49B H 0.3781 0.1425 0.3967 0.036 Uiso 0.35 1 calc PR B 2
C50B C 0.5332(7) 0.0952(5) 0.3904(4) 0.037(2) Uiso 0.35 1 d PD B 2
C51B C 0.6552(8) 0.1320(7) 0.4190(5) 0.039(3) Uiso 0.35 1 d PD B 2
H51B H 0.7295 0.1077 0.4177 0.047 Uiso 0.35 1 calc PR B 2
C52B C 0.6427(18) 0.2135(13) 0.4500(11) 0.061(9) Uiso 0.35 1 d PD B 2
H52B H 0.7119 0.2538 0.4751 0.073 Uiso 0.35 1 calc PR B 2
C53B C 0.4733(7) 0.0088(5) 0.3469(4) 0.0499(18) Uiso 0.35 1 d PD B 2
C54B C 0.3719(8) -0.0500(6) 0.3715(4) 0.068(2) Uiso 0.35 1 d PD B 2
H54D H 0.3055 -0.0169 0.3803 0.102 Uiso 0.35 1 calc PR B 2
H54E H 0.4125 -0.0642 0.4054 0.102 Uiso 0.35 1 calc PR B 2
H54F H 0.3334 -0.1061 0.3444 0.102 Uiso 0.35 1 calc PR B 2
C55B C 0.4067(12) 0.0348(8) 0.2947(4) 0.088(3) Uiso 0.35 1 d PD B 2
H55D H 0.3399 0.0665 0.3050 0.132 Uiso 0.35 1 calc PR B 2
H55E H 0.3684 -0.0200 0.2664 0.132 Uiso 0.35 1 calc PR B 2
H55F H 0.4700 0.0744 0.2798 0.132 Uiso 0.35 1 calc PR B 2
C56B C 0.5747(8) -0.0453(6) 0.3397(5) 0.053(2) Uiso 0.35 1 d PD B 2
H56D H 0.5388 -0.1014 0.3121 0.080 Uiso 0.35 1 calc PR B 2
H56E H 0.6047 -0.0597 0.3753 0.080 Uiso 0.35 1 calc PR B 2
H56F H 0.6465 -0.0099 0.3269 0.080 Uiso 0.35 1 calc PR B 2
N48C N 0.5351(13) 0.2280(9) 0.4508(6) 0.027(4) Uiso 0.20 1 d PD B 3
N49C N 0.4692(13) 0.1495(8) 0.4162(6) 0.031(5) Uiso 0.20 1 d PD B 3
H49C H 0.3890 0.1417 0.4006 0.037 Uiso 0.20 1 calc PR B 3
C50C C 0.5377(9) 0.0846(6) 0.4076(5) 0.036(3) Uiso 0.20 1 d PD B 3
C51C C 0.6568(10) 0.1254(7) 0.4362(6) 0.036(3) Uiso 0.20 1 d PD B 3
H51C H 0.7306 0.1002 0.4376 0.044 Uiso 0.20 1 calc PR B 3
C52C C 0.6489(14) 0.2109(9) 0.4630(7) 0.024(3) Uiso 0.20 1 d PD B 3
H52C H 0.7181 0.2525 0.4874 0.028 Uiso 0.20 1 calc PR B 3
C53C C 0.4774(9) -0.0090(7) 0.3716(5) 0.037(2) Uiso 0.20 1 d PD B 3
C54C C 0.5796(13) -0.0640(10) 0.3672(7) 0.072(5) Uiso 0.20 1 d PD B 3
H54G H 0.6528 -0.0298 0.3546 0.109 Uiso 0.20 1 calc PR B 3
H54H H 0.5449 -0.1211 0.3404 0.109 Uiso 0.20 1 calc PR B 3
H54I H 0.6073 -0.0764 0.4036 0.109 Uiso 0.20 1 calc PR B 3
C55C C 0.4089(18) -0.0048(13) 0.3169(6) 0.087(6) Uiso 0.20 1 d PD B 3
H55G H 0.4597 0.0419 0.3017 0.130 Uiso 0.20 1 calc PR B 3
H55H H 0.3259 0.0099 0.3214 0.130 Uiso 0.20 1 calc PR B 3
H55I H 0.3958 -0.0635 0.2914 0.130 Uiso 0.20 1 calc PR B 3
C56C C 0.3738(11) -0.0573(9) 0.4004(6) 0.054(3) Uiso 0.20 1 d PD B 3
H56G H 0.3259 -0.1133 0.3752 0.080 Uiso 0.20 1 calc PR B 3
H56H H 0.3153 -0.0177 0.4100 0.080 Uiso 0.20 1 calc PR B 3
H56I H 0.4145 -0.0716 0.4343 0.080 Uiso 0.20 1 calc PR B 3
N57 N 0.50131(18) 0.39119(12) 0.39009(8) 0.0360(4) Uani 1 1 d . B .
N58 N 0.47023(17) 0.46391(12) 0.37252(7) 0.0353(4) Uani 1 1 d . . .
H58 H 0.4369 0.5042 0.3923 0.042 Uiso 1 1 calc R B .
C59 C 0.4965(2) 0.46719(16) 0.32102(9) 0.0385(5) Uani 1 1 d D B .
C60 C 0.5473(3) 0.39338(18) 0.30487(11) 0.0495(6) Uani 1 1 d . . .
H60 H 0.5758 0.3763 0.2706 0.059 Uiso 1 1 calc R B .
C61 C 0.5486(3) 0.34867(17) 0.34858(11) 0.0485(6) Uani 1 1 d . B .
H61 H 0.5792 0.2948 0.3488 0.058 Uiso 1 1 calc R . .
C62A C 0.4718(7) 0.5496(5) 0.2951(3) 0.043(2) Uiso 0.50 1 d PD B 1
C63A C 0.3967(9) 0.6064(6) 0.3268(4) 0.055(3) Uiso 0.50 1 d PD B 1
H63A H 0.4455 0.6345 0.3639 0.083 Uiso 0.50 1 calc PR B 1
H63B H 0.3156 0.5684 0.3304 0.083 Uiso 0.50 1 calc PR B 1
H63C H 0.3795 0.6535 0.3070 0.083 Uiso 0.50 1 calc PR B 1
C64A C 0.6052(5) 0.6050(4) 0.2937(3) 0.0526(17) Uiso 0.50 1 d PD B 1
H64A H 0.5968 0.6520 0.2724 0.079 Uiso 0.50 1 calc PR B 1
H64B H 0.6559 0.5651 0.2760 0.079 Uiso 0.50 1 calc PR B 1
H64C H 0.6480 0.6333 0.3317 0.079 Uiso 0.50 1 calc PR B 1
C65A C 0.4038(8) 0.5099(6) 0.2355(3) 0.064(2) Uiso 0.50 1 d PD B 1
H65A H 0.3232 0.4683 0.2359 0.096 Uiso 0.50 1 calc PR B 1
H65B H 0.4585 0.4770 0.2149 0.096 Uiso 0.50 1 calc PR B 1
H65C H 0.3860 0.5588 0.2175 0.096 Uiso 0.50 1 calc PR B 1
C62B C 0.4778(6) 0.5349(5) 0.2881(3) 0.037(2) Uiso 0.50 1 d PD B 2
C63B C 0.4103(9) 0.6022(6) 0.3189(4) 0.060(3) Uiso 0.50 1 d PD B 2
H63D H 0.3272 0.5701 0.3247 0.090 Uiso 0.50 1 calc PR B 2
H63E H 0.3976 0.6474 0.2968 0.090 Uiso 0.50 1 calc PR B 2
H63F H 0.4627 0.6323 0.3549 0.090 Uiso 0.50 1 calc PR B 2
C64B C 0.6038(5) 0.5851(5) 0.2767(3) 0.0525(17) Uiso 0.50 1 d PD B 2
H64D H 0.6603 0.6138 0.3120 0.079 Uiso 0.50 1 calc PR B 2
H64E H 0.5881 0.6315 0.2560 0.079 Uiso 0.50 1 calc PR B 2
H64F H 0.6444 0.5424 0.2548 0.079 Uiso 0.50 1 calc PR B 2
C65B C 0.3923(8) 0.4857(6) 0.2322(3) 0.061(2) Uiso 0.50 1 d PD B 2
H65D H 0.4385 0.4468 0.2106 0.091 Uiso 0.50 1 calc PR B 2
H65E H 0.3702 0.5304 0.2113 0.091 Uiso 0.50 1 calc PR B 2
H65F H 0.3140 0.4487 0.2393 0.091 Uiso 0.50 1 calc PR B 2
N66 N 0.33841(17) 0.32717(12) 0.50222(7) 0.0328(4) Uani 1 1 d . B .
N67 N 0.26078(16) 0.38254(12) 0.51935(7) 0.0319(4) Uani 1 1 d . . .
H67 H 0.2628 0.4358 0.5109 0.038 Uiso 1 1 calc R B .
C68 C 0.18014(19) 0.34662(14) 0.55084(8) 0.0323(4) Uani 1 1 d D B .
C69 C 0.2072(2) 0.26408(16) 0.55429(10) 0.0423(5) Uani 1 1 d . . .
H69 H 0.1668 0.2218 0.5736 0.051 Uiso 1 1 calc R B .
C70 C 0.3053(2) 0.25468(16) 0.52389(10) 0.0410(5) Uani 1 1 d . B .
H70 H 0.3436 0.2037 0.5192 0.049 Uiso 1 1 calc R . .
C71A C 0.0746(9) 0.3908(6) 0.5696(4) 0.039(4) Uiso 0.50 1 d PD B 1
C72A C 0.1397(8) 0.4875(5) 0.6042(3) 0.063(3) Uiso 0.50 1 d PD B 1
H72A H 0.0747 0.5171 0.6190 0.095 Uiso 0.50 1 calc PR B 1
H72B H 0.1829 0.5232 0.5803 0.095 Uiso 0.50 1 calc PR B 1
H72C H 0.2025 0.4827 0.6350 0.095 Uiso 0.50 1 calc PR B 1
C73A C 0.0013(7) 0.3387(5) 0.6050(3) 0.0633(18) Uiso 0.50 1 d PD B 1
H73A H -0.0540 0.2835 0.5816 0.095 Uiso 0.50 1 calc PR B 1
H73B H -0.0511 0.3757 0.6240 0.095 Uiso 0.50 1 calc PR B 1
H73C H 0.0610 0.3225 0.6326 0.095 Uiso 0.50 1 calc PR B 1
C74A C -0.0128(6) 0.4032(4) 0.5193(2) 0.0501(15) Uiso 0.50 1 d PD B 1
H74A H -0.0466 0.3446 0.4939 0.075 Uiso 0.50 1 calc PR B 1
H74B H 0.0360 0.4448 0.5001 0.075 Uiso 0.50 1 calc PR B 1
H74C H -0.0839 0.4282 0.5319 0.075 Uiso 0.50 1 calc PR B 1
C71B C 0.0856(8) 0.3977(6) 0.5746(4) 0.035(3) Uiso 0.50 1 d PD B 2
C72B C 0.1387(6) 0.4982(4) 0.5939(3) 0.0369(16) Uiso 0.50 1 d PD B 2
H72D H 0.2104 0.5090 0.6245 0.055 Uiso 0.50 1 calc PR B 2
H72E H 0.0717 0.5276 0.6069 0.055 Uiso 0.50 1 calc PR B 2
H72F H 0.1685 0.5233 0.5630 0.055 Uiso 0.50 1 calc PR B 2
C73B C 0.0405(5) 0.3564(4) 0.6229(2) 0.0417(12) Uiso 0.50 1 d PD B 2
H73D H 0.0078 0.2911 0.6100 0.063 Uiso 0.50 1 calc PR B 2
H73E H -0.0275 0.3843 0.6362 0.063 Uiso 0.50 1 calc PR B 2
H73F H 0.1125 0.3676 0.6533 0.063 Uiso 0.50 1 calc PR B 2
C74B C -0.0309(5) 0.3761(4) 0.5270(2) 0.0447(13) Uiso 0.50 1 d PD B 2
H74D H -0.0011 0.3856 0.4923 0.067 Uiso 0.50 1 calc PR B 2
H74E H -0.0891 0.4161 0.5364 0.067 Uiso 0.50 1 calc PR B 2
H74F H -0.0759 0.3130 0.5223 0.067 Uiso 0.50 1 calc PR B 2
B75 B 0.1005(4) 0.1290(2) 0.37028(13) 0.0560(8) Uani 1 1 d . . .
H75 H 0.1328 0.0771 0.3917 0.067 Uiso 1 1 calc R . .
B76 B 0.0953(3) 0.1389(2) 0.30305(12) 0.0500(7) Uani 1 1 d . . .
H76 H 0.1278 0.0871 0.2736 0.060 Uiso 1 1 calc R . .
B77 B -0.0452(3) 0.1309(2) 0.33711(13) 0.0521(7) Uani 1 1 d . . .
H77 H -0.1259 0.0722 0.3352 0.062 Uiso 1 1 calc R . .
B78 B 0.0417(3) 0.2202(2) 0.39547(12) 0.0524(7) Uani 1 1 d . . .
H78 H 0.0310 0.2334 0.4404 0.063 Uiso 1 1 calc R . .
B79 B 0.1831(3) 0.2285(2) 0.36191(13) 0.0530(7) Uani 1 1 d . . .
H79 H 0.2872 0.2488 0.3799 0.064 Uiso 1 1 calc R . .
B80 B -0.0360(3) 0.18672(19) 0.27906(11) 0.0450(6) Uani 1 1 d . . .
H80 H -0.0982 0.1560 0.2379 0.054 Uiso 1 1 calc R . .
B81 B 0.1277(3) 0.25566(19) 0.29695(12) 0.0439(6) Uani 1 1 d . . .
H81 H 0.1969 0.2800 0.2700 0.053 Uiso 1 1 calc R . .
B82 B 0.0888(3) 0.31304(19) 0.36243(11) 0.0432(6) Uani 1 1 d . . .
H82 H 0.1267 0.3832 0.3877 0.052 Uiso 1 1 calc R . .
B83 B -0.0741(3) 0.24445(19) 0.34448(12) 0.0452(6) Uani 1 1 d . . .
H83 H -0.1665 0.2596 0.3553 0.054 Uiso 1 1 calc R . .
C84 C 0.0007(2) 0.29450(15) 0.30246(9) 0.0370(5) Uani 1 1 d . . .
C85 C -0.0374(2) 0.36394(15) 0.27378(9) 0.0385(5) Uani 1 1 d . . .
C86 C 0.0501(3) 0.44347(17) 0.27535(11) 0.0488(6) Uani 1 1 d . . .
H86 H 0.1338 0.4536 0.2957 0.059 Uiso 1 1 calc R . .
C87 C 0.0167(3) 0.50807(19) 0.24758(13) 0.0611(8) Uani 1 1 d . . .
H87 H 0.0775 0.5621 0.2489 0.073 Uiso 1 1 calc R . .
C88 C -0.1047(3) 0.49420(19) 0.21800(12) 0.0600(8) Uani 1 1 d . . .
H88 H -0.1275 0.5385 0.1989 0.072 Uiso 1 1 calc R . .
C89 C -0.1930(3) 0.4155(2) 0.21632(11) 0.0565(7) Uani 1 1 d . . .
H89 H -0.2769 0.4060 0.1963 0.068 Uiso 1 1 calc R . .
C90 C -0.1596(3) 0.35098(18) 0.24369(10) 0.0486(6) Uani 1 1 d . . .
H90 H -0.2206 0.2970 0.2420 0.058 Uiso 1 1 calc R . .
C91A C 0.1449(17) -0.0605(14) 0.4745(10) 0.070(5) Uiso 0.20 1 d PD C 1
H91A H 0.1331 -0.1128 0.4922 0.105 Uiso 0.20 1 calc PR C 1
H91B H 0.2362 -0.0379 0.4749 0.105 Uiso 0.20 1 calc PR C 1
H91C H 0.1004 -0.0785 0.4360 0.105 Uiso 0.20 1 calc PR C 1
C92A C 0.0912(15) 0.0125(12) 0.5056(8) 0.052(4) Uiso 0.20 1 d PD C 1
H92A H 0.1244 0.0701 0.4947 0.063 Uiso 0.20 1 calc PR C 1
H92B H 0.1213 0.0201 0.5459 0.063 Uiso 0.20 1 calc PR C 1
C93A C -0.0522(14) -0.0065(13) 0.4954(7) 0.050(4) Uiso 0.20 1 d PD C 1
H93A H -0.0861 -0.0646 0.5055 0.061 Uiso 0.20 1 calc PR C 1
H93B H -0.0829 -0.0122 0.4553 0.061 Uiso 0.20 1 calc PR C 1
C94A C -0.1027(16) 0.0677(14) 0.5287(10) 0.076(6) Uiso 0.20 1 d PD C 1
H94A H -0.0843 0.1231 0.5135 0.091 Uiso 0.20 1 calc PR C 1
H94B H -0.0598 0.0818 0.5679 0.091 Uiso 0.20 1 calc PR C 1
C95A C -0.2474(18) 0.036(2) 0.5257(15) 0.142(11) Uiso 0.20 1 d PD C 1
H95A H -0.2866 0.0072 0.4874 0.213 Uiso 0.20 1 calc PR C 1
H95B H -0.2839 0.0888 0.5379 0.213 Uiso 0.20 1 calc PR C 1
H95C H -0.2640 -0.0065 0.5501 0.213 Uiso 0.20 1 calc PR C 1
C91B C 0.0731(14) -0.0432(13) 0.4845(9) 0.075(5) Uiso 0.20 1 d PD D 2
H91D H 0.0112 -0.0998 0.4677 0.112 Uiso 0.20 1 calc PR D 2
H91E H 0.1344 -0.0536 0.5139 0.112 Uiso 0.20 1 calc PR D 2
H91F H 0.1187 -0.0217 0.4560 0.112 Uiso 0.20 1 calc PR D 2
C92B C 0.0051(12) 0.0255(10) 0.5084(8) 0.066(5) Uiso 0.20 1 d PD D 2
H92C H 0.0291 0.0800 0.4928 0.079 Uiso 0.20 1 calc PR D 2
H92D H 0.0348 0.0429 0.5490 0.079 Uiso 0.20 1 calc PR D 2
C93B C -0.1383(10) -0.0040(9) 0.4980(6) 0.049(3) Uiso 0.20 1 d PD D 2
H93C H -0.1639 -0.0629 0.5086 0.059 Uiso 0.20 1 calc PR D 2
H93D H -0.1711 -0.0112 0.4580 0.059 Uiso 0.20 1 calc PR D 2
C94B C -0.1948(15) 0.0670(14) 0.5323(13) 0.108(8) Uiso 0.20 1 d PD D 2
H94C H -0.1523 0.0811 0.5715 0.130 Uiso 0.20 1 calc PR D 2
H94D H -0.1808 0.1233 0.5178 0.130 Uiso 0.20 1 calc PR D 2
C95B C -0.3369(15) 0.0302(17) 0.5286(11) 0.120(8) Uiso 0.20 1 d PD D 2
H95D H -0.3738 -0.0003 0.4902 0.180 Uiso 0.20 1 calc PR D 2
H95E H -0.3786 0.0802 0.5402 0.180 Uiso 0.20 1 calc PR D 2
H95F H -0.3501 -0.0129 0.5531 0.180 Uiso 0.20 1 calc PR D 2
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'
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Zn1 N12 128.32(7) . . ?
N21 Zn1 N3 103.91(7) . . ?
N12 Zn1 N3 99.64(7) . . ?
N21 Zn1 Cl2 108.71(5) . . ?
N12 Zn1 Cl2 109.67(5) . . ?
N3 Zn1 Cl2 103.13(5) . . ?
C7 N3 N4 105.15(16) . . ?
C7 N3 Zn1 130.33(14) . . ?
N4 N3 Zn1 123.73(13) . . ?
C5 N4 N3 112.02(16) . . ?
N4 C5 C6 105.98(18) . . ?
N4 C5 C8 121.55(18) . . ?
C6 C5 C8 132.44(19) . . ?
C5 C6 C7 106.19(18) . . ?
N3 C7 C6 110.65(18) . . ?
C5 C8 C9 110.21(18) . . ?
C5 C8 C11 108.93(18) . . ?
C9 C8 C11 109.59(19) . . ?
C5 C8 C10 108.67(18) . . ?
C9 C8 C10 109.58(19) . . ?
C11 C8 C10 109.8(2) . . ?
C16 N12 N13 105.00(17) . . ?
C16 N12 Zn1 124.13(15) . . ?
N13 N12 Zn1 130.79(13) . . ?
C14 N13 N12 112.21(17) . . ?
N13 C14 C15 105.8(2) . . ?
N13 C14 C17 122.66(19) . . ?
C15 C14 C17 131.5(2) . . ?
C16 C15 C14 106.4(2) . . ?
N12 C16 C15 110.5(2) . . ?
C14 C17 C18 109.1(2) . . ?
C14 C17 C20 110.80(19) . . ?
C18 C17 C20 108.8(2) . . ?
C14 C17 C19 107.8(2) . . ?
C18 C17 C19 109.4(2) . . ?
C20 C17 C19 110.8(2) . . ?
C25 N21 N22 105.07(17) . . ?
C25 N21 Zn1 124.43(15) . . ?
N22 N21 Zn1 130.31(14) . . ?
C23 N22 N21 112.36(18) . . ?
N22 C23 C24 106.09(19) . . ?
N22 C23 C26C 127.1(6) . . ?
C24 C23 C26C 126.6(6) . . ?
N22 C23 C26B 119.7(6) . . ?
C24 C23 C26B 134.0(6) . . ?
N22 C23 C26A 120.7(3) . . ?
C24 C23 C26A 132.6(3) . . ?
C23 C24 C25 105.6(2) . . ?
N21 C25 C24 110.8(2) . . ?
C28A C26A C27A 109.6(6) . . ?
C28A C26A C23 114.2(5) . . ?
C27A C26A C23 109.2(5) . . ?
C28A C26A C29A 110.1(6) . . ?
C27A C26A C29A 110.2(6) . . ?
C23 C26A C29A 103.4(5) . . ?
C29B C26B C23 114.2(9) . . ?
C29B C26B C27B 106.4(10) . . ?
C23 C26B C27B 109.4(10) . . ?
C29B C26B C28B 116.2(11) . . ?
C23 C26B C28B 104.6(9) . . ?
C27B C26B C28B 105.7(10) . . ?
C27C C26C C23 114.9(11) . . ?
C27C C26C C28C 110.2(11) . . ?
C23 C26C C28C 106.0(10) . . ?
C27C C26C C29C 110.8(11) . . ?
C23 C26C C29C 108.6(9) . . ?
C28C C26C C29C 105.9(10) . . ?
B31 B30 B33 65.97(16) . . ?
B31 B30 B32 65.87(18) . . ?
B33 B30 B32 100.69(19) . . ?
B31 B30 B34 100.62(19) . . ?
B33 B30 B34 65.86(17) . . ?
B32 B30 B34 66.09(18) . . ?
B30 B31 B35 112.0(2) . . ?
B30 B31 B36 111.5(2) . . ?
B35 B31 B36 61.16(14) . . ?
B30 B31 B33 57.03(16) . . ?
B35 B31 B33 102.03(17) . . ?
B36 B31 B33 59.06(14) . . ?
B30 B31 B32 57.20(17) . . ?
B35 B31 B32 59.61(16) . . ?
B36 B31 B32 102.28(18) . . ?
B33 B31 B32 90.17(18) . . ?
B30 B32 B38 111.6(2) . . ?
B30 B32 B35 111.3(2) . . ?
B38 B32 B35 60.94(15) . . ?
B30 B32 B31 56.93(16) . . ?
B38 B32 B31 101.92(18) . . ?
B35 B32 B31 59.12(15) . . ?
B30 B32 B34 57.10(17) . . ?
B38 B32 B34 59.30(15) . . ?
B35 B32 B34 101.71(18) . . ?
B31 B32 B34 89.93(18) . . ?
B30 B33 B36 111.9(2) . . ?
B30 B33 B37 111.8(2) . . ?
B36 B33 B37 61.22(14) . . ?
B30 B33 B31 57.00(16) . . ?
B36 B33 B31 59.55(14) . . ?
B37 B33 B31 102.21(18) . . ?
B30 B33 B34 57.35(16) . . ?
B36 B33 B34 102.22(18) . . ?
B37 B33 B34 59.16(14) . . ?
B31 B33 B34 90.19(18) . . ?
B30 B34 B37 111.5(2) . . ?
B30 B34 B38 111.2(2) . . ?
B37 B34 B38 61.30(14) . . ?
B30 B34 B33 56.80(15) . . ?
B37 B34 B33 59.43(14) . . ?
B38 B34 B33 101.92(18) . . ?
B30 B34 B32 56.80(17) . . ?
B37 B34 B32 102.12(19) . . ?
B38 B34 B32 59.14(16) . . ?
B33 B34 B32 89.71(18) . . ?
C39 B35 B31 108.91(19) . . ?
C39 B35 B32 108.8(2) . . ?
B31 B35 B32 61.27(16) . . ?
C39 B35 B38 55.21(14) . . ?
B31 B35 B38 102.40(19) . . ?
B32 B35 B38 59.46(16) . . ?
C39 B35 B36 55.11(13) . . ?
B31 B35 B36 59.58(14) . . ?
B32 B35 B36 102.33(19) . . ?
B38 B35 B36 90.11(17) . . ?
C39 B36 B33 108.91(18) . . ?
C39 B36 B31 109.00(18) . . ?
B33 B36 B31 61.39(15) . . ?
C39 B36 B37 54.92(13) . . ?
B33 B36 B37 59.65(14) . . ?
B31 B36 B37 102.40(17) . . ?
C39 B36 B35 55.55(14) . . ?
B33 B36 B35 102.33(18) . . ?
B31 B36 B35 59.26(14) . . ?
B37 B36 B35 90.08(16) . . ?
C39 B37 B34 109.26(19) . . ?
C39 B37 B33 108.82(18) . . ?
B34 B37 B33 61.42(15) . . ?
C39 B37 B36 55.34(14) . . ?
B34 B37 B36 102.35(17) . . ?
B33 B37 B36 59.13(14) . . ?
C39 B37 B38 55.28(14) . . ?
B34 B37 B38 59.58(15) . . ?
B33 B37 B38 102.11(17) . . ?
B36 B37 B38 89.90(16) . . ?
C39 B38 B32 109.25(19) . . ?
C39 B38 B34 108.39(19) . . ?
B32 B38 B34 61.56(16) . . ?
C39 B38 B35 55.54(14) . . ?
B32 B38 B35 59.60(16) . . ?
B34 B38 B35 102.36(18) . . ?
C39 B38 B37 54.76(13) . . ?
B32 B38 B37 102.30(18) . . ?
B34 B38 B37 59.12(15) . . ?
B35 B38 B37 89.91(17) . . ?
C40 C39 B37 125.92(18) . . ?
C40 C39 B36 125.40(19) . . ?
B37 C39 B36 69.74(16) . . ?
C40 C39 B38 127.06(19) . . ?
B37 C39 B38 69.96(16) . . ?
B36 C39 B38 107.54(18) . . ?
C40 C39 B35 126.5(2) . . ?
B37 C39 B35 107.60(18) . . ?
B36 C39 B35 69.33(16) . . ?
B38 C39 B35 69.25(16) . . ?
C41 C40 C45 118.4(2) . . ?
C41 C40 C39 121.4(2) . . ?
C45 C40 C39 120.2(2) . . ?
C40 C41 C42 120.7(3) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 119.5(3) . . ?
C43 C44 C45 120.4(3) . . ?
C44 C45 C40 120.7(2) . . ?
N66 Zn46 N48B 102.7(7) . . ?
N66 Zn46 N57 132.99(7) . . ?
N48B Zn46 N57 98.4(7) . . ?
N66 Zn46 N48A 104.8(5) . . ?
N57 Zn46 N48A 97.7(5) . . ?
N66 Zn46 N48C 100.3(4) . . ?
N57 Zn46 N48C 104.2(4) . . ?
N66 Zn46 Cl47 105.28(5) . . ?
N48B Zn46 Cl47 107.6(4) . . ?
N57 Zn46 Cl47 107.57(6) . . ?
N48A Zn46 Cl47 105.6(3) . . ?
N48C Zn46 Cl47 102.8(3) . . ?
C52A N48A N49A 107.9(10) . . ?
C52A N48A Zn46 125.6(7) . . ?
N49A N48A Zn46 119.2(9) . . ?
C50A N49A N48A 108.8(7) . . ?
N49A C50A C51A 107.3(5) . . ?
N49A C50A C53A 123.3(5) . . ?
C51A C50A C53A 128.6(5) . . ?
C50A C51A C52A 107.5(7) . . ?
N48A C52A C51A 108.4(10) . . ?
C56A C53A C55A 110.8(6) . . ?
C56A C53A C50A 113.5(6) . . ?
C55A C53A C50A 111.6(5) . . ?
C56A C53A C54A 102.4(6) . . ?
C55A C53A C54A 111.7(6) . . ?
C50A C53A C54A 106.4(5) . . ?
C52B N48B N49B 100.9(13) . . ?
C52B N48B Zn46 125.8(11) . . ?
N49B N48B Zn46 131.5(11) . . ?
C50B N49B N48B 114.7(11) . . ?
N49B C50B C51B 106.1(8) . . ?
N49B C50B C53B 120.2(7) . . ?
C51B C50B C53B 133.8(7) . . ?
C50B C51B C52B 103.0(11) . . ?
N48B C52B C51B 115.1(15) . . ?
C56B C53B C50B 107.6(6) . . ?
C56B C53B C54B 104.6(7) . . ?
C50B C53B C54B 108.3(7) . . ?
C56B C53B C55B 118.3(8) . . ?
C50B C53B C55B 108.7(7) . . ?
C54B C53B C55B 109.0(7) . . ?
C52C N48C N49C 102.5(12) . . ?
C52C N48C Zn46 128.0(9) . . ?
N49C N48C Zn46 127.3(10) . . ?
C50C N49C N48C 114.3(12) . . ?
N49C C50C C51C 104.1(10) . . ?
N49C C50C C53C 121.4(9) . . ?
C51C C50C C53C 134.6(9) . . ?
C50C C51C C52C 106.5(10) . . ?
N48C C52C C51C 112.6(12) . . ?
C55C C53C C54C 113.2(11) . . ?
C55C C53C C50C 112.6(10) . . ?
C54C C53C C50C 108.8(9) . . ?
C55C C53C C56C 105.0(10) . . ?
C54C C53C C56C 108.1(10) . . ?
C50C C53C C56C 109.0(9) . . ?
C61 N57 N58 104.99(18) . . ?
C61 N57 Zn46 125.32(16) . . ?
N58 N57 Zn46 129.69(14) . . ?
C59 N58 N57 111.95(18) . . ?
N58 C59 C60 105.9(2) . . ?
N58 C59 C62B 128.4(3) . . ?
C60 C59 C62B 125.7(3) . . ?
N58 C59 C62A 118.7(3) . . ?
C60 C59 C62A 135.3(3) . . ?
C59 C60 C61 106.3(2) . . ?
N57 C61 C60 110.9(2) . . ?
C63A C62A C65A 111.4(6) . . ?
C63A C62A C64A 110.9(6) . . ?
C65A C62A C64A 108.8(6) . . ?
C63A C62A C59 113.8(6) . . ?
C65A C62A C59 106.3(6) . . ?
C64A C62A C59 105.3(5) . . ?
C59 C62B C64B 111.6(5) . . ?
C59 C62B C63B 109.6(6) . . ?
C64B C62B C63B 109.5(6) . . ?
C59 C62B C65B 108.1(5) . . ?
C64B C62B C65B 109.0(6) . . ?
C63B C62B C65B 109.0(6) . . ?
C70 N66 N67 105.00(17) . . ?
C70 N66 Zn46 126.08(15) . . ?
N67 N66 Zn46 128.51(14) . . ?
C68 N67 N66 112.23(17) . . ?
N67 C68 C69 105.86(18) . . ?
N67 C68 C71A 122.1(4) . . ?
C69 C68 C71A 131.7(4) . . ?
N67 C68 C71B 120.8(4) . . ?
C69 C68 C71B 133.3(4) . . ?
C68 C69 C70 106.4(2) . . ?
N66 C70 C69 110.5(2) . . ?
C73A C71A C68 111.3(6) . . ?
C73A C71A C74A 111.7(7) . . ?
C68 C71A C74A 110.3(6) . . ?
C73A C71A C72A 109.4(7) . . ?
C68 C71A C72A 107.0(6) . . ?
C74A C71A C72A 106.9(7) . . ?
C72B C71B C68 113.6(6) . . ?
C72B C71B C73B 110.3(6) . . ?
C68 C71B C73B 108.4(6) . . ?
C72B C71B C74B 112.0(6) . . ?
C68 C71B C74B 104.7(6) . . ?
C73B C71B C74B 107.5(6) . . ?
B79 B75 B77 99.3(2) . . ?
B79 B75 B76 65.83(19) . . ?
B77 B75 B76 65.04(19) . . ?
B79 B75 B78 65.2(2) . . ?
B77 B75 B78 65.1(2) . . ?
B76 B75 B78 99.6(2) . . ?
B75 B76 B81 111.7(2) . . ?
B75 B76 B80 112.5(2) . . ?
B81 B76 B80 61.24(16) . . ?
B75 B76 B77 57.34(19) . . ?
B81 B76 B77 102.3(2) . . ?
B80 B76 B77 59.86(17) . . ?
B75 B76 B79 56.72(18) . . ?
B81 B76 B79 59.15(17) . . ?
B80 B76 B79 101.82(19) . . ?
B77 B76 B79 89.33(19) . . ?
B75 B77 B80 112.6(2) . . ?
B75 B77 B83 112.5(2) . . ?
B80 B77 B83 60.90(16) . . ?
B75 B77 B76 57.62(18) . . ?
B80 B77 B76 59.61(17) . . ?
B83 B77 B76 102.41(19) . . ?
B75 B77 B78 57.66(18) . . ?
B80 B77 B78 102.3(2) . . ?
B83 B77 B78 59.45(17) . . ?
B76 B77 B78 90.7(2) . . ?
B75 B78 B82 112.2(2) . . ?
B75 B78 B83 112.7(2) . . ?
B82 B78 B83 61.03(16) . . ?
B75 B78 B79 56.96(19) . . ?
B82 B78 B79 59.61(17) . . ?
B83 B78 B79 102.2(2) . . ?
B75 B78 B77 57.23(19) . . ?
B82 B78 B77 102.49(19) . . ?
B83 B78 B77 60.05(17) . . ?
B79 B78 B77 89.67(19) . . ?
B75 B79 B81 112.7(2) . . ?
B75 B79 B82 112.9(2) . . ?
B81 B79 B82 61.57(16) . . ?
B75 B79 B78 57.85(19) . . ?
B81 B79 B78 102.6(2) . . ?
B82 B79 B78 59.48(17) . . ?
B75 B79 B76 57.45(17) . . ?
B81 B79 B76 59.53(16) . . ?
B82 B79 B76 102.6(2) . . ?
B78 B79 B76 90.3(2) . . ?
C84 B80 B76 108.8(2) . . ?
C84 B80 B77 108.84(19) . . ?
B76 B80 B77 60.54(17) . . ?
C84 B80 B83 55.21(14) . . ?
B76 B80 B83 102.26(19) . . ?
B77 B80 B83 59.76(16) . . ?
C84 B80 B81 55.10(15) . . ?
B76 B80 B81 59.37(17) . . ?
B77 B80 B81 101.4(2) . . ?
B83 B80 B81 89.83(17) . . ?
C84 B81 B79 108.8(2) . . ?
C84 B81 B76 109.0(2) . . ?
B79 B81 B76 61.32(17) . . ?
C84 B81 B80 55.30(15) . . ?
B79 B81 B80 102.0(2) . . ?
B76 B81 B80 59.39(17) . . ?
C84 B81 B82 55.19(14) . . ?
B79 B81 B82 59.27(16) . . ?
B76 B81 B82 102.24(19) . . ?
B80 B81 B82 89.89(18) . . ?
C84 B82 B78 109.1(2) . . ?
C84 B82 B79 108.5(2) . . ?
B78 B82 B79 60.90(18) . . ?
C84 B82 B83 55.41(15) . . ?
B78 B82 B83 59.73(17) . . ?
B79 B82 B83 102.2(2) . . ?
C84 B82 B81 55.06(15) . . ?
B78 B82 B81 101.91(19) . . ?
B79 B82 B81 59.16(16) . . ?
B83 B82 B81 90.02(18) . . ?
C84 B83 B78 108.7(2) . . ?
C84 B83 B77 108.5(2) . . ?
B78 B83 B77 60.50(17) . . ?
C84 B83 B82 55.41(15) . . ?
B78 B83 B82 59.24(17) . . ?
B77 B83 B82 101.5(2) . . ?
C84 B83 B80 55.28(14) . . ?
B78 B83 B80 101.9(2) . . ?
B77 B83 B80 59.34(16) . . ?
B82 B83 B80 90.26(18) . . ?
C85 C84 B81 125.1(2) . . ?
C85 C84 B83 127.4(2) . . ?
B81 C84 B83 107.4(2) . . ?
C85 C84 B82 126.1(2) . . ?
B81 C84 B82 69.74(17) . . ?
B83 C84 B82 69.19(18) . . ?
C85 C84 B80 126.4(2) . . ?
B81 C84 B80 69.60(18) . . ?
B83 C84 B80 69.51(17) . . ?
B82 C84 B80 107.5(2) . . ?
C86 C85 C90 118.3(2) . . ?
C86 C85 C84 120.2(2) . . ?
C90 C85 C84 121.5(2) . . ?
C87 C86 C85 120.8(3) . . ?
C88 C87 C86 120.2(3) . . ?
C87 C88 C89 119.7(3) . . ?
C90 C89 C88 120.2(3) . . ?
C89 C90 C85 120.8(3) . . ?
C91A C92A C93A 113.4(9) . . ?
C92A C93A C94A 111.8(8) . . ?
C93A C94A C95A 109.4(9) . . ?
C91B C92B C93B 115.0(9) . . ?
C92B C93B C94B 109.4(8) . . ?
C95B C94B C93B 108.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N21 1.9831(18) . ?
Zn1 N12 1.9933(17) . ?
Zn1 N3 2.0136(16) . ?
Zn1 Cl2 2.2665(5) . ?
N3 C7 1.328(3) . ?
N3 N4 1.357(2) . ?
N4 C5 1.347(3) . ?
C5 C6 1.373(3) . ?
C5 C8 1.506(3) . ?
C6 C7 1.390(3) . ?
C8 C9 1.528(3) . ?
C8 C11 1.531(3) . ?
C8 C10 1.534(3) . ?
N12 C16 1.337(3) . ?
N12 N13 1.353(2) . ?
N13 C14 1.342(3) . ?
C14 C15 1.378(3) . ?
C14 C17 1.509(3) . ?
C15 C16 1.378(3) . ?
C17 C18 1.532(3) . ?
C17 C20 1.534(4) . ?
C17 C19 1.537(4) . ?
N21 C25 1.329(3) . ?
N21 N22 1.350(2) . ?
N22 C23 1.340(3) . ?
C23 C24 1.381(3) . ?
C23 C26C 1.495(13) . ?
C23 C26B 1.522(12) . ?
C23 C26A 1.531(7) . ?
C24 C25 1.388(3) . ?
C26A C28A 1.487(9) . ?
C26A C27A 1.511(9) . ?
C26A C29A 1.547(9) . ?
C26B C29B 1.490(13) . ?
C26B C27B 1.535(14) . ?
C26B C28B 1.548(14) . ?
C26C C27C 1.492(14) . ?
C26C C28C 1.552(15) . ?
C26C C29C 1.580(15) . ?
B30 B31 1.689(4) . ?
B30 B33 1.690(4) . ?
B30 B32 1.694(4) . ?
B30 B34 1.700(4) . ?
B31 B35 1.800(4) . ?
B31 B36 1.806(3) . ?
B31 B33 1.840(4) . ?
B31 B32 1.840(4) . ?
B32 B38 1.807(4) . ?
B32 B35 1.810(4) . ?
B32 B34 1.851(4) . ?
B33 B36 1.797(4) . ?
B33 B37 1.807(4) . ?
B33 B34 1.843(4) . ?
B34 B37 1.802(4) . ?
B34 B38 1.810(4) . ?
B35 C39 1.617(3) . ?
B35 B38 1.834(4) . ?
B35 B36 1.835(4) . ?
B36 C39 1.609(3) . ?
B36 B37 1.835(4) . ?
B37 C39 1.601(3) . ?
B37 B38 1.841(4) . ?
B38 C39 1.611(3) . ?
C39 C40 1.487(3) . ?
C40 C41 1.383(3) . ?
C40 C45 1.391(3) . ?
C41 C42 1.391(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.371(4) . ?
C44 C45 1.391(3) . ?
Zn46 N66 1.9827(17) . ?
Zn46 N48B 1.998(14) . ?
Zn46 N57 1.9993(18) . ?
Zn46 N48A 2.043(12) . ?
Zn46 N48C 2.068(13) . ?
Zn46 Cl47 2.2826(6) . ?
N48A C52A 1.321(8) . ?
N48A N49A 1.363(8) . ?
N49A C50A 1.341(6) . ?
C50A C51A 1.357(6) . ?
C50A C53A 1.511(7) . ?
C51A C52A 1.371(7) . ?
C53A C56A 1.473(9) . ?
C53A C55A 1.484(9) . ?
C53A C54A 1.535(9) . ?
N48B C52B 1.327(9) . ?
N48B N49B 1.350(8) . ?
N49B C50B 1.343(7) . ?
C50B C51B 1.379(8) . ?
C50B C53B 1.529(9) . ?
C51B C52B 1.390(9) . ?
C53B C56B 1.504(10) . ?
C53B C54B 1.542(10) . ?
C53B C55B 1.556(11) . ?
N48C C52C 1.315(10) . ?
N48C N49C 1.363(9) . ?
N49C C50C 1.354(9) . ?
C50C C51C 1.364(9) . ?
C50C C53C 1.530(12) . ?
C51C C52C 1.388(9) . ?
C53C C55C 1.483(13) . ?
C53C C54C 1.516(13) . ?
C53C C56C 1.545(13) . ?
N57 C61 1.328(3) . ?
N57 N58 1.357(2) . ?
N58 C59 1.350(3) . ?
C59 C60 1.371(3) . ?
C59 C62B 1.462(7) . ?
C59 C62A 1.573(7) . ?
C60 C61 1.385(4) . ?
C62A C63A 1.489(9) . ?
C62A C65A 1.529(9) . ?
C62A C64A 1.538(8) . ?
C62B C64B 1.519(8) . ?
C62B C63B 1.525(9) . ?
C62B C65B 1.546(9) . ?
N66 C70 1.333(3) . ?
N66 N67 1.356(2) . ?
N67 C68 1.347(3) . ?
C68 C69 1.373(3) . ?
C68 C71A 1.514(9) . ?
C68 C71B 1.514(9) . ?
C69 C70 1.389(3) . ?
C71A C73A 1.491(10) . ?
C71A C74A 1.532(10) . ?
C71A C72A 1.563(11) . ?
C71B C72B 1.513(10) . ?
C71B C73B 1.543(9) . ?
C71B C74B 1.555(9) . ?
B75 B79 1.683(5) . ?
B75 B77 1.691(5) . ?
B75 B76 1.697(4) . ?
B75 B78 1.699(4) . ?
B76 B81 1.804(4) . ?
B76 B80 1.804(5) . ?
B76 B77 1.821(4) . ?
B76 B79 1.836(4) . ?
B77 B80 1.809(4) . ?
B77 B83 1.816(4) . ?
B77 B78 1.824(4) . ?
B78 B82 1.796(4) . ?
B78 B83 1.805(4) . ?
B78 B79 1.822(5) . ?
B79 B81 1.797(4) . ?
B79 B82 1.799(4) . ?
B80 C84 1.612(3) . ?
B80 B83 1.837(4) . ?
B80 B81 1.838(4) . ?
B81 C84 1.608(4) . ?
B81 B82 1.840(4) . ?
B82 C84 1.611(4) . ?
B82 B83 1.829(4) . ?
B83 C84 1.611(3) . ?
C84 C85 1.479(3) . ?
C85 C86 1.390(3) . ?
C85 C90 1.394(4) . ?
C86 C87 1.385(4) . ?
C87 C88 1.379(4) . ?
C88 C89 1.384(4) . ?
C89 C90 1.378(4) . ?
C91A C92A 1.497(9) . ?
C92A C93A 1.501(9) . ?
C93A C94A 1.514(9) . ?
C94A C95A 1.534(10) . ?
C91B C92B 1.478(9) . ?
C92B C93B 1.504(9) . ?
C93B C94B 1.528(10) . ?
C94B C95B 1.517(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 Cl2 0.88 2.35 3.1718(18) 154.5 2
N22 H22 Cl2 0.88 2.35 3.1590(19) 153.2 2
N58 H58 Cl47 0.88 2.37 3.1765(19) 151.7 2_666
N67 H67 Cl47 0.88 2.36 3.1734(18) 153.1 2_666
