#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:36 +0100 (vie 25 de mar de 2016) $
#$Revision: 180075 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052165.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_7052165
loop_
_publ_author_name
'Dalla Cort, Antonella'
'Mandolini, Luigi'
'Pasquini, Chiara'
'Rissanen, Kari'
'Russo, Luca'
'Schiaffino, Luca'
_publ_section_title
;
 Zinc--salophen complexes as selective receptors for tertiary amines
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1633
_journal_paper_doi               10.1039/b700723j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety
'Zn 2+,C30 H28 N2 O2 2-,N C7 H13,0.78 C H Cl3'
_chemical_formula_sum            'C37.78 H41.78 Cl2.34 N3 O2 Zn'
_chemical_formula_weight         718.25
_chemical_name_systematic
;
?
;
_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                 109.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.550(4)
_cell_length_b                   11.749(2)
_cell_length_c                   30.5348(6)
_cell_measurement_reflns_used    7115
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     7273(2)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Mercury 1.3, Diamond 3.0, ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44313
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         5.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3002
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     2976
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2408
_refine_ls_R_factor_gt           0.1953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+275.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4063
_refine_ls_wR_factor_ref         0.4311
_reflns_number_gt                6086
_reflns_number_total             9272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700723j.txt
_cod_data_source_block           2*7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052165
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_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 0.44193(8) 0.32857(15) 0.14742(6) 0.0403(7) Uani 1 1 d . . .
O1 O 0.4265(5) 0.4344(9) 0.0947(4) 0.050(3) Uani 1 1 d DU . .
C1 C 0.4605(7) 0.5225(13) 0.0887(5) 0.043(3) Uani 1 1 d DU . .
C2 C 0.4395(8) 0.5717(14) 0.0418(6) 0.056(3) Uani 1 1 d DU . .
C3 C 0.4745(8) 0.6666(15) 0.0360(6) 0.059(4) Uani 1 1 d DU . .
H3A H 0.4596 0.7023 0.0063 0.070 Uiso 1 1 calc R . .
C4 C 0.5302(8) 0.7147(15) 0.0701(5) 0.054(4) Uani 1 1 d DU . .
H4A H 0.5524 0.7789 0.0636 0.065 Uiso 1 1 calc R . .
C5 C 0.5509(8) 0.6630(13) 0.1139(6) 0.049(3) Uani 1 1 d DU . .
H5A H 0.5877 0.6937 0.1379 0.059 Uiso 1 1 calc R . .
C6 C 0.5187(7) 0.5663(12) 0.1237(5) 0.041(3) Uani 1 1 d DU . .
C7 C 0.5421(7) 0.5240(12) 0.1710(5) 0.036(3) Uani 1 1 d DU . .
H7A H 0.5784 0.5629 0.1924 0.043 Uiso 1 1 calc R . .
N8 N 0.5186(6) 0.4385(10) 0.1872(4) 0.037(3) Uani 1 1 d DU . .
C9 C 0.5464(6) 0.4054(12) 0.2345(5) 0.035(3) Uani 1 1 d DU . .
C10 C 0.6075(7) 0.4365(12) 0.2659(5) 0.038(3) Uani 1 1 d DU . .
H10A H 0.6362 0.4808 0.2551 0.046 Uiso 1 1 calc R . .
C11 C 0.6289(7) 0.4043(13) 0.3140(5) 0.044(3) Uani 1 1 d DU . .
C12 C 0.5892(7) 0.3244(13) 0.3283(5) 0.041(3) Uani 1 1 d DU . .
C13 C 0.5273(7) 0.2916(13) 0.2960(5) 0.040(3) Uani 1 1 d DU . .
H13A H 0.5005 0.2397 0.3055 0.047 Uiso 1 1 calc R . .
C14 C 0.5050(7) 0.3329(13) 0.2512(5) 0.040(3) Uani 1 1 d DU . .
N15 N 0.4448(5) 0.2995(10) 0.2159(4) 0.038(3) Uani 1 1 d DU . .
C16 C 0.3947(7) 0.2706(13) 0.2284(6) 0.043(3) Uani 1 1 d DU . .
H16A H 0.4002 0.2699 0.2606 0.051 Uiso 1 1 calc R . .
C17 C 0.3315(7) 0.2397(14) 0.1954(6) 0.048(3) Uani 1 1 d DU . .
C18 C 0.2820(8) 0.2131(14) 0.2167(6) 0.055(3) Uani 1 1 d DU . .
H18A H 0.2941 0.2168 0.2496 0.066 Uiso 1 1 calc R . .
C19 C 0.2195(8) 0.1831(15) 0.1912(6) 0.058(3) Uani 1 1 d DU . .
H19A H 0.1885 0.1654 0.2061 0.070 Uiso 1 1 calc R . .
C20 C 0.2005(8) 0.1785(15) 0.1414(6) 0.056(3) Uani 1 1 d DU . .
H20A H 0.1567 0.1578 0.1232 0.068 Uiso 1 1 calc R . .
C21 C 0.2460(7) 0.2042(14) 0.1197(6) 0.054(3) Uani 1 1 d DU . .
O22 O 0.3548(5) 0.2565(9) 0.1253(4) 0.050(3) Uani 1 1 d DU . .
C22 C 0.3131(7) 0.2350(13) 0.1461(6) 0.046(3) Uani 1 1 d DU . .
C23 C 0.2269(9) 0.2036(16) 0.0665(6) 0.067(4) Uani 1 1 d DU . .
H23A H 0.2617 0.1602 0.0587 0.080 Uiso 1 1 calc R . .
C24 C 0.2266(11) 0.3248(17) 0.0483(8) 0.089(6) Uani 1 1 d DU . .
H24A H 0.2694 0.3606 0.0641 0.133 Uiso 1 1 calc R . .
H24B H 0.1917 0.3689 0.0543 0.133 Uiso 1 1 calc R . .
H24C H 0.2184 0.3227 0.0147 0.133 Uiso 1 1 calc R . .
C25 C 0.1614(9) 0.1429(17) 0.0430(7) 0.075(5) Uani 1 1 d DU . .
H25A H 0.1633 0.0663 0.0560 0.112 Uiso 1 1 calc R . .
H25B H 0.1531 0.1376 0.0094 0.112 Uiso 1 1 calc R . .
H25C H 0.1257 0.1860 0.0483 0.112 Uiso 1 1 calc R . .
C26 C 0.3809(9) 0.5205(17) 0.0044(6) 0.067(4) Uani 1 1 d DU . .
H26A H 0.3816 0.4362 0.0090 0.080 Uiso 1 1 calc R . .
C27 C 0.3205(10) 0.566(2) 0.0098(7) 0.082(5) Uani 1 1 d DU . .
H27A H 0.3199 0.5483 0.0410 0.123 Uiso 1 1 calc R . .
H27B H 0.2819 0.5321 -0.0137 0.123 Uiso 1 1 calc R . .
H27C H 0.3193 0.6491 0.0056 0.123 Uiso 1 1 calc R . .
C28 C 0.3805(11) 0.545(2) -0.0454(7) 0.087(6) Uani 1 1 d DU . .
H28A H 0.3418 0.5094 -0.0681 0.131 Uiso 1 1 calc R . .
H28B H 0.4207 0.5141 -0.0491 0.131 Uiso 1 1 calc R . .
H28C H 0.3789 0.6276 -0.0506 0.131 Uiso 1 1 calc R . .
C29 C 0.6921(7) 0.4354(14) 0.3439(5) 0.049(3) Uani 1 1 d DU . .
H29A H 0.7196 0.4828 0.3330 0.059 Uiso 1 1 calc R . .
C30 C 0.7138(8) 0.3962(14) 0.3892(6) 0.054(4) Uani 1 1 d DU . .
H30A H 0.7562 0.4175 0.4097 0.065 Uiso 1 1 calc R . .
C31 C 0.6724(8) 0.3230(15) 0.4056(6) 0.054(3) Uani 1 1 d DU . .
H31A H 0.6871 0.2995 0.4372 0.064 Uiso 1 1 calc R . .
C32 C 0.6113(7) 0.2867(14) 0.3756(5) 0.045(3) Uani 1 1 d DU . .
H32A H 0.5846 0.2375 0.3864 0.054 Uiso 1 1 calc R . .
N1 N 0.4932(7) 0.1974(12) 0.1278(5) 0.058(3) Uani 1 1 d DU . .
C34 C 0.4581(10) 0.1675(18) 0.0790(7) 0.076(4) Uani 1 1 d DU . .
H34A H 0.4556 0.2351 0.0592 0.092 Uiso 1 1 calc R . .
H34B H 0.4125 0.1439 0.0754 0.092 Uiso 1 1 calc R . .
C35 C 0.4930(10) 0.0708(18) 0.0632(7) 0.082(4) Uani 1 1 d DU . .
H35A H 0.4637 0.0035 0.0547 0.098 Uiso 1 1 calc R . .
H35B H 0.5031 0.0949 0.0352 0.098 Uiso 1 1 calc R . .
C36 C 0.5520(10) 0.0416(16) 0.0990(7) 0.071(4) Uani 1 1 d DU . .
H36A H 0.5747 -0.0200 0.0875 0.086 Uiso 1 1 calc R . .
C37 C 0.5981(10) 0.1432(16) 0.1137(7) 0.072(4) Uani 1 1 d DU . .
H37A H 0.6080 0.1748 0.0867 0.086 Uiso 1 1 calc R . .
H37B H 0.6401 0.1208 0.1379 0.086 Uiso 1 1 calc R . .
C38 C 0.5613(9) 0.2312(15) 0.1330(7) 0.064(4) Uani 1 1 d DU . .
H38A H 0.5862 0.2434 0.1664 0.077 Uiso 1 1 calc R . .
H38B H 0.5600 0.3045 0.1167 0.077 Uiso 1 1 calc R . .
C39 C 0.4987(9) 0.0911(15) 0.1564(7) 0.063(4) Uani 1 1 d DU . .
H39A H 0.4539 0.0634 0.1530 0.076 Uiso 1 1 calc R . .
H39B H 0.5214 0.1096 0.1897 0.076 Uiso 1 1 calc R . .
C40 C 0.5364(10) -0.0030(16) 0.1421(7) 0.072(4) Uani 1 1 d DU . .
H40A H 0.5094 -0.0730 0.1340 0.086 Uiso 1 1 calc R . .
H40B H 0.5778 -0.0206 0.1678 0.086 Uiso 1 1 calc R . .
Zn1A Zn 0.87843(17) 0.2117(3) 0.16739(12) 0.0413(12) Uani 0.492(4) 1 d P A 1
O1A O 0.8921(10) 0.2813(18) 0.1143(7) 0.048(4) Uani 0.492(4) 1 d PDU A 1
C1A C 0.9427(13) 0.305(3) 0.1057(9) 0.048(4) Uani 0.492(4) 1 d PDU A 1
C2A C 0.9384(14) 0.322(3) 0.0564(10) 0.053(4) Uani 0.492(4) 1 d PDU A 1
C3A C 0.9929(16) 0.355(3) 0.0464(12) 0.050(4) Uani 0.492(4) 1 d PDU A 1
H3AA H 0.9879 0.3696 0.0147 0.060 Uiso 0.492(4) 1 calc PR A 1
C4A C 1.0565(15) 0.370(3) 0.0803(10) 0.048(4) Uani 0.492(4) 1 d PDU A 1
H4AA H 1.0924 0.3986 0.0723 0.057 Uiso 0.492(4) 1 calc PR A 1
C5A C 1.0639(16) 0.340(3) 0.1261(10) 0.044(4) Uani 0.492(4) 1 d PDU A 1
H5AA H 1.1068 0.3385 0.1488 0.053 Uiso 0.492(4) 1 calc PR A 1
C6A C 1.0091(13) 0.312(3) 0.1392(9) 0.044(4) Uani 0.492(4) 1 d PDU A 1
C7A C 1.0211(15) 0.275(3) 0.1869(9) 0.042(4) Uani 0.492(4) 1 d PDU A 1
H7AA H 1.0657 0.2715 0.2070 0.050 Uiso 0.492(4) 1 calc PR A 1
N8A N 0.9762(11) 0.2471(19) 0.2045(7) 0.038(4) Uani 0.492(4) 1 d PDU A 1
C9A C 0.9970(13) 0.208(2) 0.2514(8) 0.038(4) Uani 0.492(4) 1 d PDU A 1
C10A C 1.0528(13) 0.246(2) 0.2875(8) 0.040(4) Uani 0.492(4) 1 d PDU A 1
H10B H 1.0828 0.2955 0.2803 0.048 Uiso 0.492(4) 1 calc PR A 1
C11A C 1.0663(13) 0.213(3) 0.3349(8) 0.044(4) Uani 0.492(4) 1 d PDU A 1
C12A C 1.0169(12) 0.147(2) 0.3460(8) 0.041(4) Uani 0.492(4) 1 d PDU A 1
C13A C 0.9630(13) 0.108(3) 0.3100(8) 0.040(4) Uani 0.492(4) 1 d PDU A 1
H13B H 0.9331 0.0579 0.3173 0.049 Uiso 0.492(4) 1 calc PR A 1
C14A C 0.9504(12) 0.136(2) 0.2644(8) 0.040(4) Uani 0.492(4) 1 d PDU A 1
N15A N 0.8944(11) 0.103(2) 0.2254(7) 0.040(4) Uani 0.492(4) 1 d PDU A 1
C16A C 0.8576(14) 0.016(2) 0.2277(10) 0.041(4) Uani 0.492(4) 1 d PDU A 1
H16B H 0.8674 -0.0203 0.2571 0.050 Uiso 0.492(4) 1 calc PR A 1
C17A C 0.8042(15) -0.030(3) 0.1902(10) 0.041(4) Uani 0.492(4) 1 d PDU A 1
C18A C 0.7676(15) -0.124(3) 0.2012(10) 0.044(4) Uani 0.492(4) 1 d PDU A 1
H18B H 0.7768 -0.1481 0.2325 0.053 Uiso 0.492(4) 1 calc PR A 1
C19A C 0.7207(14) -0.174(3) 0.1660(9) 0.045(4) Uani 0.492(4) 1 d PDU A 1
H19B H 0.6948 -0.2330 0.1727 0.054 Uiso 0.492(4) 1 calc PR A 1
C20A C 0.7089(16) -0.143(3) 0.1190(10) 0.045(4) Uani 0.492(4) 1 d PDU A 1
H20B H 0.6762 -0.1829 0.0951 0.054 Uiso 0.492(4) 1 calc PR A 1
C21A C 0.7420(19) -0.057(3) 0.1066(11) 0.045(4) Uani 0.492(4) 1 d PDU A 1
O22A O 0.8141(9) 0.0953(16) 0.1311(7) 0.042(4) Uani 0.492(4) 1 d PDU A 1
C22A C 0.7863(15) 0.013(2) 0.1439(9) 0.042(4) Uani 0.492(4) 1 d PDU A 1
C23A C 0.7298(19) -0.029(3) 0.0563(11) 0.050(4) Uani 0.492(4) 1 d PDU A 1
H23B H 0.7734 -0.0189 0.0518 0.060 Uiso 0.492(4) 1 calc PR A 1
C24A C 0.691(2) -0.118(3) 0.0224(13) 0.062(7) Uani 0.492(4) 1 d PDU A 1
H24D H 0.7126 -0.1924 0.0307 0.093 Uiso 0.492(4) 1 calc PR A 1
H24E H 0.6879 -0.0980 -0.0093 0.093 Uiso 0.492(4) 1 calc PR A 1
H24F H 0.6461 -0.1232 0.0241 0.093 Uiso 0.492(4) 1 calc PR A 1
C25A C 0.6884(19) 0.082(3) 0.0393(12) 0.063(7) Uani 0.492(4) 1 d PDU A 1
H25D H 0.7088 0.1452 0.0601 0.095 Uiso 0.492(4) 1 calc PR A 1
H25E H 0.6434 0.0701 0.0393 0.095 Uiso 0.492(4) 1 calc PR A 1
H25F H 0.6870 0.1003 0.0076 0.095 Uiso 0.492(4) 1 calc PR A 1
C26A C 0.8714(17) 0.307(3) 0.0223(11) 0.063(5) Uani 0.492(4) 1 d PDU A 1
H26B H 0.8401 0.3412 0.0364 0.076 Uiso 0.492(4) 1 calc PR A 1
C27A C 0.8528(19) 0.186(3) 0.0130(13) 0.070(7) Uani 0.492(4) 1 d PDU A 1
H27D H 0.8612 0.1456 0.0426 0.105 Uiso 0.492(4) 1 calc PR A 1
H27E H 0.8791 0.1511 -0.0041 0.105 Uiso 0.492(4) 1 calc PR A 1
H27F H 0.8059 0.1801 -0.0056 0.105 Uiso 0.492(4) 1 calc PR A 1
C28A C 0.8580(19) 0.366(3) -0.0251(11) 0.068(7) Uani 0.492(4) 1 d PDU A 1
H28D H 0.8134 0.3460 -0.0458 0.103 Uiso 0.492(4) 1 calc PR A 1
H28E H 0.8903 0.3395 -0.0390 0.103 Uiso 0.492(4) 1 calc PR A 1
H28F H 0.8615 0.4482 -0.0208 0.103 Uiso 0.492(4) 1 calc PR A 1
C29A C 1.1214(15) 0.252(3) 0.3712(9) 0.053(5) Uani 0.492(4) 1 d PDU A 1
H29B H 1.1514 0.3023 0.3644 0.064 Uiso 0.492(4) 1 calc PR A 1
C30A C 1.1335(16) 0.218(3) 0.4181(10) 0.060(6) Uani 0.492(4) 1 d PDU A 1
H30B H 1.1722 0.2409 0.4425 0.072 Uiso 0.492(4) 1 calc PR A 1
C31A C 1.0860(15) 0.149(3) 0.4270(11) 0.060(6) Uani 0.492(4) 1 d PDU A 1
H31B H 1.0928 0.1271 0.4583 0.072 Uiso 0.492(4) 1 calc PR A 1
C32A C 1.0309(15) 0.112(3) 0.3934(9) 0.054(5) Uani 0.492(4) 1 d PDU A 1
H32B H 1.0014 0.0619 0.4011 0.065 Uiso 0.492(4) 1 calc PR A 1
N1A N 0.8216(16) 0.343(3) 0.1847(12) 0.085(5) Uani 0.492(4) 1 d PDU A 1
C34A C 0.803(2) 0.308(3) 0.2269(14) 0.087(6) Uani 0.492(4) 1 d PDU A 1
H34C H 0.7803 0.2330 0.2215 0.105 Uiso 0.492(4) 1 calc PR A 1
H34D H 0.8421 0.3032 0.2552 0.105 Uiso 0.492(4) 1 calc PR A 1
C35A C 0.756(2) 0.400(3) 0.2321(15) 0.091(6) Uani 0.492(4) 1 d PDU A 1
H35C H 0.7110 0.3681 0.2238 0.109 Uiso 0.492(4) 1 calc PR A 1
H35D H 0.7701 0.4244 0.2651 0.109 Uiso 0.492(4) 1 calc PR A 1
C36A C 0.7541(18) 0.494(3) 0.2047(13) 0.090(6) Uani 0.492(4) 1 d PDU A 1
H36B H 0.7263 0.5533 0.2126 0.108 Uiso 0.492(4) 1 calc PR A 1
C37A C 0.8230(18) 0.544(3) 0.2144(16) 0.091(6) Uani 0.492(4) 1 d PDU A 1
H37C H 0.8441 0.5623 0.2478 0.109 Uiso 0.492(4) 1 calc PR A 1
H37D H 0.8212 0.6138 0.1958 0.109 Uiso 0.492(4) 1 calc PR A 1
C38A C 0.8603(18) 0.449(3) 0.1996(16) 0.086(6) Uani 0.492(4) 1 d PDU A 1
H38C H 0.8739 0.4768 0.1737 0.103 Uiso 0.492(4) 1 calc PR A 1
H38D H 0.9008 0.4309 0.2260 0.103 Uiso 0.492(4) 1 calc PR A 1
C39A C 0.763(2) 0.370(4) 0.1455(13) 0.092(6) Uani 0.492(4) 1 d PDU A 1
H39C H 0.7325 0.3048 0.1396 0.110 Uiso 0.492(4) 1 calc PR A 1
H39D H 0.7760 0.3805 0.1176 0.110 Uiso 0.492(4) 1 calc PR A 1
C40A C 0.727(2) 0.475(4) 0.1519(13) 0.092(6) Uani 0.492(4) 1 d PDU A 1
H40C H 0.6787 0.4629 0.1408 0.110 Uiso 0.492(4) 1 calc PR A 1
H40D H 0.7370 0.5413 0.1351 0.110 Uiso 0.492(4) 1 calc PR A 1
Zn1B Zn 0.94840(17) 0.0581(3) 0.14832(13) 0.0419(12) Uani 0.508(4) 1 d P A 2
O1B O 0.8577(10) -0.0043(18) 0.1224(7) 0.045(4) Uani 0.508(4) 1 d PDU A 2
C1B C 0.8146(13) -0.035(3) 0.1397(9) 0.043(3) Uani 0.508(4) 1 d PDU A 2
C2B C 0.7483(17) -0.075(3) 0.1105(10) 0.045(3) Uani 0.508(4) 1 d PDU A 2
C3B C 0.7026(15) -0.100(3) 0.1318(10) 0.043(4) Uani 0.508(4) 1 d PDU A 2
H3BA H 0.6586 -0.1148 0.1122 0.052 Uiso 0.508(4) 1 calc PR A 2
C4B C 0.7161(13) -0.104(3) 0.1804(9) 0.043(4) Uani 0.508(4) 1 d PDU A 2
H4BA H 0.6848 -0.1319 0.1934 0.051 Uiso 0.508(4) 1 calc PR A 2
C5B C 0.7772(13) -0.066(3) 0.2078(10) 0.043(4) Uani 0.508(4) 1 d PDU A 2
H5BA H 0.7873 -0.0632 0.2406 0.052 Uiso 0.508(4) 1 calc PR A 2
C6B C 0.8251(13) -0.031(3) 0.1892(9) 0.042(4) Uani 0.508(4) 1 d PDU A 2
C7B C 0.8879(12) 0.003(3) 0.2206(10) 0.041(4) Uani 0.508(4) 1 d PDU A 2
H7BA H 0.8905 0.0083 0.2522 0.049 Uiso 0.508(4) 1 calc PR A 2
N8B N 0.9407(10) 0.029(2) 0.2133(7) 0.042(4) Uani 0.508(4) 1 d PDU A 2
C9B C 0.9987(12) 0.060(2) 0.2502(9) 0.040(4) Uani 0.508(4) 1 d PDU A 2
C10B C 1.0164(13) 0.021(3) 0.2966(9) 0.045(4) Uani 0.508(4) 1 d PDU A 2
H10C H 0.9880 -0.0303 0.3046 0.054 Uiso 0.508(4) 1 calc PR A 2
C11B C 1.0762(13) 0.057(3) 0.3322(9) 0.046(4) Uani 0.508(4) 1 d PDU A 2
C12B C 1.1198(13) 0.136(2) 0.3188(9) 0.046(4) Uani 0.508(4) 1 d PDU A 2
C13B C 1.1036(12) 0.168(3) 0.2725(8) 0.042(4) Uani 0.508(4) 1 d PDU A 2
H13C H 1.1340 0.2117 0.2633 0.050 Uiso 0.508(4) 1 calc PR A 2
C14B C 1.0453(12) 0.137(2) 0.2400(8) 0.041(4) Uani 0.508(4) 1 d PDU A 2
N15B N 1.0225(11) 0.169(2) 0.1911(7) 0.044(4) Uani 0.508(4) 1 d PDU A 2
C16B C 1.0488(15) 0.250(2) 0.1761(9) 0.042(4) Uani 0.508(4) 1 d PDU A 2
H16C H 1.0847 0.2879 0.1985 0.051 Uiso 0.508(4) 1 calc PR A 2
C17B C 1.0297(15) 0.292(3) 0.1286(9) 0.045(4) Uani 0.508(4) 1 d PDU A 2
C18B C 1.0700(16) 0.386(3) 0.1235(11) 0.044(4) Uani 0.508(4) 1 d PDU A 2
H18C H 1.1068 0.4114 0.1490 0.053 Uiso 0.508(4) 1 calc PR A 2
C19B C 1.0539(15) 0.437(3) 0.0822(10) 0.047(4) Uani 0.508(4) 1 d PDU A 2
H19C H 1.0764 0.5043 0.0783 0.057 Uiso 0.508(4) 1 calc PR A 2
C20B C 1.0029(16) 0.390(3) 0.0442(12) 0.046(4) Uani 0.508(4) 1 d PDU A 2
H20C H 0.9962 0.4234 0.0145 0.055 Uiso 0.508(4) 1 calc PR A 2
C21B C 0.9625(15) 0.304(3) 0.0455(9) 0.048(4) Uani 0.508(4) 1 d PDU A 2
O22B O 0.9422(9) 0.1609(16) 0.0960(7) 0.045(4) Uani 0.508(4) 1 d PDU A 2
C22B C 0.9781(14) 0.244(2) 0.0906(9) 0.046(4) Uani 0.508(4) 1 d PDU A 2
C23B C 0.9066(14) 0.253(3) 0.0054(10) 0.057(4) Uani 0.508(4) 1 d PDU A 2
H23C H 0.9090 0.1678 0.0085 0.069 Uiso 0.508(4) 1 calc PR A 2
C24B C 0.909(2) 0.284(4) -0.0417(11) 0.078(7) Uani 0.508(4) 1 d PDU A 2
H24G H 0.9515 0.2594 -0.0440 0.116 Uiso 0.508(4) 1 calc PR A 2
H24H H 0.9050 0.3668 -0.0458 0.116 Uiso 0.508(4) 1 calc PR A 2
H24I H 0.8730 0.2466 -0.0660 0.116 Uiso 0.508(4) 1 calc PR A 2
C25B C 0.8383(16) 0.292(4) 0.0061(14) 0.072(6) Uani 0.508(4) 1 d PDU A 2
H25G H 0.8348 0.2751 0.0366 0.108 Uiso 0.508(4) 1 calc PR A 2
H25H H 0.8035 0.2513 -0.0182 0.108 Uiso 0.508(4) 1 calc PR A 2
H25I H 0.8335 0.3739 0.0002 0.108 Uiso 0.508(4) 1 calc PR A 2
C26B C 0.7361(17) -0.071(3) 0.0597(10) 0.047(4) Uani 0.508(4) 1 d PDU A 2
H26C H 0.7746 -0.1103 0.0553 0.056 Uiso 0.508(4) 1 calc PR A 2
C27B C 0.7338(18) 0.043(3) 0.0383(12) 0.061(6) Uani 0.508(4) 1 d PDU A 2
H27G H 0.7734 0.0859 0.0557 0.091 Uiso 0.508(4) 1 calc PR A 2
H27H H 0.6946 0.0839 0.0390 0.091 Uiso 0.508(4) 1 calc PR A 2
H27I H 0.7319 0.0340 0.0060 0.091 Uiso 0.508(4) 1 calc PR A 2
C28B C 0.6746(17) -0.141(3) 0.0311(13) 0.057(7) Uani 0.508(4) 1 d PDU A 2
H28G H 0.6698 -0.1387 -0.0020 0.085 Uiso 0.508(4) 1 calc PR A 2
H28H H 0.6351 -0.1093 0.0354 0.085 Uiso 0.508(4) 1 calc PR A 2
H28I H 0.6802 -0.2205 0.0418 0.085 Uiso 0.508(4) 1 calc PR A 2
C29B C 1.0925(14) 0.024(3) 0.3784(9) 0.052(5) Uani 0.508(4) 1 d PDU A 2
H29G H 1.0619 -0.0192 0.3878 0.062 Uiso 0.508(4) 1 calc PR A 2
C30B C 1.1552(14) 0.054(3) 0.4119(10) 0.051(5) Uani 0.508(4) 1 d PDU A 2
H29C H 1.1690 0.0241 0.4426 0.062 Uiso 0.508(4) 1 calc PR A 2
C31B C 1.1955(14) 0.128(3) 0.3975(10) 0.050(5) Uani 0.508(4) 1 d PDU A 2
H31C H 1.2350 0.1547 0.4201 0.059 Uiso 0.508(4) 1 calc PR A 2
C32B C 1.1810(13) 0.163(3) 0.3527(9) 0.046(5) Uani 0.508(4) 1 d PDU A 2
H32C H 1.2122 0.2070 0.3442 0.055 Uiso 0.508(4) 1 calc PR A 2
N1B N 1.0066(12) -0.075(2) 0.1342(9) 0.056(4) Uani 0.508(4) 1 d PDU A 2
C34B C 0.9753(17) -0.106(3) 0.0837(11) 0.064(5) Uani 0.508(4) 1 d PDU A 2
H34E H 0.9799 -0.0425 0.0637 0.077 Uiso 0.508(4) 1 calc PR A 2
H34F H 0.9277 -0.1217 0.0765 0.077 Uiso 0.508(4) 1 calc PR A 2
C35B C 1.0114(16) -0.215(3) 0.0746(11) 0.065(5) Uani 0.508(4) 1 d PDU A 2
H35E H 0.9825 -0.2825 0.0711 0.078 Uiso 0.508(4) 1 calc PR A 2
H35F H 1.0214 -0.2058 0.0455 0.078 Uiso 0.508(4) 1 calc PR A 2
C36B C 1.0711(15) -0.232(3) 0.1128(10) 0.061(5) Uani 0.508(4) 1 d PDU A 2
H36C H 1.0976 -0.2936 0.1051 0.073 Uiso 0.508(4) 1 calc PR A 2
C37B C 1.1137(16) -0.124(3) 0.1277(15) 0.059(5) Uani 0.508(4) 1 d PDU A 2
H37E H 1.1557 -0.1421 0.1527 0.071 Uiso 0.508(4) 1 calc PR A 2
H37G H 1.1236 -0.0911 0.1010 0.071 Uiso 0.508(4) 1 calc PR A 2
C38B C 1.0748(15) -0.046(3) 0.1443(12) 0.057(5) Uani 0.508(4) 1 d PDU A 2
H37H H 1.0957 -0.0388 0.1785 0.069 Uiso 0.508(4) 1 calc PR A 2
H37F H 1.0768 0.0300 0.1307 0.069 Uiso 0.508(4) 1 calc PR A 2
C39B C 1.0142(17) -0.174(3) 0.1664(11) 0.061(5) Uani 0.508(4) 1 d PDU A 2
H39E H 1.0314 -0.1470 0.1991 0.073 Uiso 0.508(4) 1 calc PR A 2
H39F H 0.9706 -0.2095 0.1611 0.073 Uiso 0.508(4) 1 calc PR A 2
C40B C 1.0601(17) -0.260(3) 0.1587(11) 0.063(5) Uani 0.508(4) 1 d PDU A 2
H40E H 1.0410 -0.3370 0.1571 0.075 Uiso 0.508(4) 1 calc PR A 2
H40F H 1.1026 -0.2580 0.1848 0.075 Uiso 0.508(4) 1 calc PR A 2
C41 C 0.7093(11) 0.124(2) 0.3172(8) 0.092(5) Uani 1 1 d DU . .
Cl1C Cl 0.6699(8) 0.1017(15) 0.2647(5) 0.122(5) Uani 0.471(10) 1 d PDU B 1
Cl2C Cl 0.6840(9) 0.0293(12) 0.3570(5) 0.118(5) Uani 0.471(10) 1 d PDU B 1
Cl3C Cl 0.7944(8) 0.128(2) 0.3295(7) 0.151(6) Uani 0.471(10) 1 d PDU B 1
Cl1D Cl 0.7274(9) 0.1893(14) 0.2682(6) 0.138(5) Uani 0.529(10) 1 d PU B 2
Cl2D Cl 0.6309(7) 0.0563(13) 0.2866(6) 0.129(5) Uani 0.529(10) 1 d PU B 2
Cl3D Cl 0.7669(8) 0.0293(14) 0.3426(5) 0.124(5) Uani 0.529(10) 1 d PU B 2
C42 C 0.7820(15) 0.359(3) 0.1679(11) 0.087(7) Uani 0.262(11) 1 d PDU C 3
Cl4 Cl 0.7652(11) 0.2524(18) 0.1353(8) 0.101(7) Uani 0.262(11) 1 d PDU C 3
Cl5 Cl 0.8537(10) 0.333(2) 0.2218(8) 0.110(7) Uani 0.262(11) 1 d PDU C 3
Cl6 Cl 0.7127(10) 0.413(2) 0.1779(8) 0.092(6) Uani 0.262(11) 1 d PDU C 3
C43 C 0.9654(18) 0.034(4) 0.1224(12) 0.056(6) Uani 0.135(9) 1 d PDU D 4
Cl7 Cl 1.0088(14) -0.005(3) 0.1720(9) 0.051(7) Uani 0.135(9) 1 d PDU D 4
Cl8 Cl 1.0072(19) 0.019(4) 0.0785(11) 0.069(7) Uani 0.135(9) 1 d PDU D 4
Cl9 Cl 0.8855(14) -0.019(4) 0.1053(14) 0.095(9) Uani 0.135(9) 1 d PDU D 4
C44 C 1.0263(16) -0.064(3) 0.1175(13) 0.063(6) Uani 0.164(10) 1 d PDU E 5
Cl10 Cl 0.9738(13) -0.161(3) 0.1047(12) 0.091(7) Uani 0.164(10) 1 d PDU E 5
Cl11 Cl 1.0217(16) 0.026(3) 0.0663(11) 0.075(9) Uani 0.164(10) 1 d PDU E 5
Cl12 Cl 1.1057(12) -0.111(2) 0.1486(8) 0.053(7) Uani 0.164(10) 1 d PDU E 5
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'
O O 0.0106 0.0060 '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'
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
O22 Zn1 O1 96.6(4) . . ?
O22 Zn1 N15 88.5(4) . . ?
O1 Zn1 N15 148.8(5) . . ?
O22 Zn1 N1 96.9(5) . . ?
O1 Zn1 N1 100.9(5) . . ?
N15 Zn1 N1 109.0(5) . . ?
O22 Zn1 N8 158.2(5) . . ?
O1 Zn1 N8 88.0(4) . . ?
N15 Zn1 N8 77.0(4) . . ?
N1 Zn1 N8 103.1(5) . . ?
C1 O1 Zn1 131.4(9) . . ?
O1 C1 C6 124.3(13) . . ?
O1 C1 C2 116.3(13) . . ?
C6 C1 C2 119.2(14) . . ?
C3 C2 C1 116.1(15) . . ?
C3 C2 C26 124.8(16) . . ?
C1 C2 C26 119.0(15) . . ?
C2 C3 C4 125.9(16) . . ?
C2 C3 H3A 117.0 . . ?
C4 C3 H3A 117.0 . . ?
C5 C4 C3 116.6(15) . . ?
C5 C4 H4A 121.7 . . ?
C3 C4 H4A 121.7 . . ?
C4 C5 C6 122.1(15) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 119.8(14) . . ?
C5 C6 C7 117.2(13) . . ?
C1 C6 C7 122.6(13) . . ?
N8 C7 C6 126.7(14) . . ?
N8 C7 H7A 116.7 . . ?
C6 C7 H7A 116.7 . . ?
C7 N8 C9 121.1(12) . . ?
C7 N8 Zn1 125.7(10) . . ?
C9 N8 Zn1 113.1(9) . . ?
C10 C9 N8 127.2(13) . . ?
C10 C9 C14 117.7(13) . . ?
N8 C9 C14 115.1(12) . . ?
C9 C10 C11 122.6(13) . . ?
C9 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C29 C11 C10 120.1(13) . . ?
C29 C11 C12 121.3(13) . . ?
C10 C11 C12 117.8(12) . . ?
C13 C12 C32 122.0(13) . . ?
C13 C12 C11 119.0(13) . . ?
C32 C12 C11 118.9(13) . . ?
C14 C13 C12 121.6(13) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 N15 125.0(13) . . ?
C13 C14 C9 120.7(12) . . ?
N15 C14 C9 113.9(12) . . ?
C16 N15 C14 118.6(12) . . ?
C16 N15 Zn1 125.8(10) . . ?
C14 N15 Zn1 114.7(9) . . ?
N15 C16 C17 122.7(14) . . ?
N15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C22 C17 C16 127.6(14) . . ?
C22 C17 C18 118.7(14) . . ?
C16 C17 C18 113.7(14) . . ?
C19 C18 C17 122.2(16) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 119.4(16) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C21 C20 C19 120.2(15) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 121.5(15) . . ?
C20 C21 C23 121.6(14) . . ?
C22 C21 C23 116.8(14) . . ?
C22 O22 Zn1 131.4(10) . . ?
O22 C22 C17 121.5(13) . . ?
O22 C22 C21 120.6(14) . . ?
C17 C22 C21 118.0(14) . . ?
C25 C23 C24 112.0(15) . . ?
C25 C23 C21 111.9(15) . . ?
C24 C23 C21 110.3(16) . . ?
C25 C23 H23A 107.4 . . ?
C24 C23 H23A 107.4 . . ?
C21 C23 H23A 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C2 108.3(16) . . ?
C27 C26 C28 109.4(16) . . ?
C2 C26 C28 113.3(16) . . ?
C27 C26 H26A 108.6 . . ?
C2 C26 H26A 108.6 . . ?
C28 C26 H26A 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C11 119.2(15) . . ?
C30 C29 H29A 120.4 . . ?
C11 C29 H29A 120.4 . . ?
C29 C30 C31 120.5(15) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C32 C31 C30 120.8(14) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C12 119.0(14) . . ?
C31 C32 H32A 120.5 . . ?
C12 C32 H32A 120.5 . . ?
C34 N1 C38 109.1(14) . . ?
C34 N1 C39 107.6(14) . . ?
C38 N1 C39 106.3(14) . . ?
C34 N1 Zn1 109.0(11) . . ?
C38 N1 Zn1 111.8(10) . . ?
C39 N1 Zn1 112.8(10) . . ?
N1 C34 C35 111.1(15) . . ?
N1 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
N1 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.2(16) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.4(18) . . ?
C35 C36 C40 110.0(17) . . ?
C37 C36 C40 108.7(16) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C40 C36 H36A 108.9 . . ?
C36 C37 C38 105.7(14) . . ?
C36 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
C36 C37 H37B 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
N1 C38 C37 113.7(14) . . ?
N1 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
N1 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N1 C39 C40 112.2(13) . . ?
N1 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N1 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C36 106.8(15) . . ?
C39 C40 H40A 110.4 . . ?
C36 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C36 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O1A Zn1A O22A 95.7(8) . . ?
O1A Zn1A N8A 87.6(8) . . ?
O22A Zn1A N8A 146.0(9) . . ?
O1A Zn1A N15A 159.0(9) . . ?
O22A Zn1A N15A 86.4(8) . . ?
N8A Zn1A N15A 79.4(8) . . ?
O1A Zn1A N1A 99.5(11) . . ?
O22A Zn1A N1A 106.5(11) . . ?
N8A Zn1A N1A 106.3(11) . . ?
N15A Zn1A N1A 99.9(11) . . ?
C1A O1A Zn1A 132.3(18) . . ?
O1A C1A C6A 126(2) . . ?
O1A C1A C2A 119(2) . . ?
C6A C1A C2A 114(2) . . ?
C3A C2A C26A 126(3) . . ?
C3A C2A C1A 120(2) . . ?
C26A C2A C1A 114(2) . . ?
C2A C3A C4A 124(3) . . ?
C2A C3A H3AA 118.0 . . ?
C4A C3A H3AA 118.0 . . ?
C5A C4A C3A 117(3) . . ?
C5A C4A H4AA 121.5 . . ?
C3A C4A H4AA 121.5 . . ?
C4A C5A C6A 121(3) . . ?
C4A C5A H5AA 119.3 . . ?
C6A C5A H5AA 119.3 . . ?
C5A C6A C1A 122(2) . . ?
C5A C6A C7A 118(2) . . ?
C1A C6A C7A 119(2) . . ?
N8A C7A C6A 126(3) . . ?
N8A C7A H7AA 117.1 . . ?
C6A C7A H7AA 117.1 . . ?
C7A N8A C9A 118(2) . . ?
C7A N8A Zn1A 126.0(18) . . ?
C9A N8A Zn1A 113.7(15) . . ?
C10A C9A N8A 126(2) . . ?
C10A C9A C14A 117(2) . . ?
N8A C9A C14A 117(2) . . ?
C9A C10A C11A 122(2) . . ?
C9A C10A H10B 118.8 . . ?
C11A C10A H10B 118.8 . . ?
C29A C11A C10A 123(2) . . ?
C29A C11A C12A 119(2) . . ?
C10A C11A C12A 118(2) . . ?
C13A C12A C32A 122(2) . . ?
C13A C12A C11A 119(2) . . ?
C32A C12A C11A 118(2) . . ?
C14A C13A C12A 123(2) . . ?
C14A C13A H13B 118.3 . . ?
C12A C13A H13B 118.3 . . ?
C13A C14A N15A 127(2) . . ?
C13A C14A C9A 120(2) . . ?
N15A C14A C9A 113(2) . . ?
C16A N15A C14A 122(2) . . ?
C16A N15A Zn1A 125.9(18) . . ?
C14A N15A Zn1A 112.6(15) . . ?
N15A C16A C17A 126(3) . . ?
N15A C16A H16B 117.0 . . ?
C17A C16A H16B 117.0 . . ?
C16A C17A C22A 123(3) . . ?
C16A C17A C18A 117(2) . . ?
C22A C17A C18A 121(2) . . ?
C19A C18A C17A 118(3) . . ?
C19A C18A H18B 121.0 . . ?
C17A C18A H18B 121.0 . . ?
C18A C19A C20A 121(3) . . ?
C18A C19A H19B 119.3 . . ?
C20A C19A H19B 119.3 . . ?
C21A C20A C19A 123(3) . . ?
C21A C20A H20B 118.5 . . ?
C19A C20A H20B 118.5 . . ?
C20A C21A C22A 118(3) . . ?
C20A C21A C23A 121(3) . . ?
C22A C21A C23A 120(3) . . ?
C22A O22A Zn1A 131.6(17) . . ?
O22A C22A C17A 125(2) . . ?
O22A C22A C21A 116(2) . . ?
C17A C22A C21A 117(2) . . ?
C21A C23A C24A 114(3) . . ?
C21A C23A C25A 114(3) . . ?
C24A C23A C25A 103(3) . . ?
C21A C23A H23B 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C25A C23A H23B 108.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C2A C26A C27A 113(3) . . ?
C2A C26A C28A 116(3) . . ?
C27A C26A C28A 107(3) . . ?
C2A C26A H26B 106.8 . . ?
C27A C26A H26B 106.8 . . ?
C28A C26A H26B 106.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C11A C29A C30A 121(3) . . ?
C11A C29A H29B 119.3 . . ?
C30A C29A H29B 119.3 . . ?
C31A C30A C29A 117(3) . . ?
C31A C30A H30B 121.3 . . ?
C29A C30A H30B 121.3 . . ?
C32A C31A C30A 123(3) . . ?
C32A C31A H31B 118.3 . . ?
C30A C31A H31B 118.3 . . ?
C31A C32A C12A 120(3) . . ?
C31A C32A H32B 119.9 . . ?
C12A C32A H32B 119.9 . . ?
C39A N1A C38A 108(3) . . ?
C39A N1A C34A 110(3) . . ?
C38A N1A C34A 105(3) . . ?
C39A N1A Zn1A 111(2) . . ?
C38A N1A Zn1A 112(2) . . ?
C34A N1A Zn1A 111(2) . . ?
C35A C34A N1A 106(3) . . ?
C35A C34A H34C 110.6 . . ?
N1A C34A H34C 110.6 . . ?
C35A C34A H34D 110.6 . . ?
N1A C34A H34D 110.6 . . ?
H34C C34A H34D 108.7 . . ?
C36A C35A C34A 113(3) . . ?
C36A C35A H35C 109.0 . . ?
C34A C35A H35C 109.0 . . ?
C36A C35A H35D 109.0 . . ?
C34A C35A H35D 109.0 . . ?
H35C C35A H35D 107.8 . . ?
C35A C36A C37A 111(3) . . ?
C35A C36A C40A 117(4) . . ?
C37A C36A C40A 105(3) . . ?
C35A C36A H36B 107.9 . . ?
C37A C36A H36B 107.9 . . ?
C40A C36A H36B 107.9 . . ?
C36A C37A C38A 104(3) . . ?
C36A C37A H37C 111.1 . . ?
C38A C37A H37C 111.1 . . ?
C36A C37A H37D 111.1 . . ?
C38A C37A H37D 111.1 . . ?
H37C C37A H37D 109.0 . . ?
N1A C38A C37A 114(3) . . ?
N1A C38A H38C 108.7 . . ?
C37A C38A H38C 108.7 . . ?
N1A C38A H38D 108.7 . . ?
C37A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
N1A C39A C40A 115(3) . . ?
N1A C39A H39C 108.6 . . ?
C40A C39A H39C 108.6 . . ?
N1A C39A H39D 108.6 . . ?
C40A C39A H39D 108.6 . . ?
H39C C39A H39D 107.6 . . ?
C39A C40A C36A 103(3) . . ?
C39A C40A H40C 111.2 . . ?
C36A C40A H40C 111.2 . . ?
C39A C40A H40D 111.2 . . ?
C36A C40A H40D 111.2 . . ?
H40C C40A H40D 109.1 . . ?
O22B Zn1B O1B 96.7(8) . . ?
O22B Zn1B N8B 150.6(9) . . ?
O1B Zn1B N8B 86.2(8) . . ?
O22B Zn1B N15B 87.4(8) . . ?
O1B Zn1B N15B 154.6(9) . . ?
N8B Zn1B N15B 78.5(8) . . ?
O22B Zn1B N1B 99.6(9) . . ?
O1B Zn1B N1B 102.4(9) . . ?
N8B Zn1B N1B 108.3(10) . . ?
N15B Zn1B N1B 101.6(10) . . ?
C1B O1B Zn1B 134.6(17) . . ?
O1B C1B C6B 123(2) . . ?
O1B C1B C2B 122(2) . . ?
C6B C1B C2B 114(2) . . ?
C3B C2B C1B 119(3) . . ?
C3B C2B C26B 127(3) . . ?
C1B C2B C26B 114(2) . . ?
C2B C3B C4B 125(3) . . ?
C2B C3B H3BA 117.4 . . ?
C4B C3B H3BA 117.4 . . ?
C5B C4B C3B 116(3) . . ?
C5B C4B H4BA 121.9 . . ?
C3B C4B H4BA 121.9 . . ?
C4B C5B C6B 122(3) . . ?
C4B C5B H5BA 118.8 . . ?
C6B C5B H5BA 118.8 . . ?
C5B C6B C7B 118(2) . . ?
C5B C6B C1B 123(2) . . ?
C7B C6B C1B 119(2) . . ?
N8B C7B C6B 131(3) . . ?
N8B C7B H7BA 114.6 . . ?
C6B C7B H7BA 114.6 . . ?
C7B N8B C9B 121(2) . . ?
C7B N8B Zn1B 125.1(19) . . ?
C9B N8B Zn1B 112.6(16) . . ?
C10B C9B N8B 125(2) . . ?
C10B C9B C14B 116(2) . . ?
N8B C9B C14B 118(2) . . ?
C9B C10B C11B 122(2) . . ?
C9B C10B H10C 119.1 . . ?
C11B C10B H10C 119.1 . . ?
C29B C11B C10B 122(2) . . ?
C29B C11B C12B 120(2) . . ?
C10B C11B C12B 118(2) . . ?
C13B C12B C32B 122(2) . . ?
C13B C12B C11B 119(2) . . ?
C32B C12B C11B 118(2) . . ?
C14B C13B C12B 122(2) . . ?
C14B C13B H13C 119.2 . . ?
C12B C13B H13C 119.2 . . ?
C13B C14B N15B 126(2) . . ?
C13B C14B C9B 123(2) . . ?
N15B C14B C9B 111(2) . . ?
C16B N15B C14B 122(2) . . ?
C16B N15B Zn1B 124.8(19) . . ?
C14B N15B Zn1B 113.5(15) . . ?
N15B C16B C17B 127(3) . . ?
N15B C16B H16C 116.5 . . ?
C17B C16B H16C 116.5 . . ?
C22B C17B C16B 124(2) . . ?
C22B C17B C18B 123(2) . . ?
C16B C17B C18B 113(2) . . ?
C19B C18B C17B 118(3) . . ?
C19B C18B H18C 120.8 . . ?
C17B C18B H18C 120.8 . . ?
C18B C19B C20B 119(3) . . ?
C18B C19B H19C 120.6 . . ?
C20B C19B H19C 120.6 . . ?
C21B C20B C19B 127(3) . . ?
C21B C20B H20C 116.5 . . ?
C19B C20B H20C 116.5 . . ?
C20B C21B C22B 116(2) . . ?
C20B C21B C23B 128(3) . . ?
C22B C21B C23B 116(2) . . ?
C22B O22B Zn1B 133.5(17) . . ?
O22B C22B C17B 122(2) . . ?
O22B C22B C21B 121(2) . . ?
C17B C22B C21B 116(2) . . ?
C24B C23B C21B 113(3) . . ?
C24B C23B C25B 106(3) . . ?
C21B C23B C25B 112(3) . . ?
C24B C23B H23C 108.4 . . ?
C21B C23B H23C 108.4 . . ?
C25B C23B H23C 108.4 . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C27B C26B C2B 117(3) . . ?
C27B C26B C28B 110(3) . . ?
C2B C26B C28B 113(3) . . ?
C27B C26B H26C 105.3 . . ?
C2B C26B H26C 105.3 . . ?
C28B C26B H26C 105.3 . . ?
C26B C27B H27G 109.5 . . ?
C26B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C26B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C26B C28B H28G 109.5 . . ?
C26B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C26B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C11B C29B C30B 120(3) . . ?
C11B C29B H29G 119.8 . . ?
C30B C29B H29G 119.8 . . ?
C31B C30B C29B 118(3) . . ?
C31B C30B H29C 121.2 . . ?
C29B C30B H29C 121.2 . . ?
C32B C31B C30B 123(3) . . ?
C32B C31B H31C 118.3 . . ?
C30B C31B H31C 118.3 . . ?
C31B C32B C12B 120(3) . . ?
C31B C32B H32C 119.8 . . ?
C12B C32B H32C 119.8 . . ?
C38B N1B C39B 100(2) . . ?
C38B N1B C34B 111(2) . . ?
C39B N1B C34B 113(3) . . ?
C38B N1B Zn1B 114.1(19) . . ?
C39B N1B Zn1B 112.0(17) . . ?
C34B N1B Zn1B 107.0(18) . . ?
N1B C34B C35B 107(2) . . ?
N1B C34B H34E 110.2 . . ?
C35B C34B H34E 110.2 . . ?
N1B C34B H34F 110.2 . . ?
C35B C34B H34F 110.2 . . ?
H34E C34B H34F 108.5 . . ?
C36B C35B C34B 109(2) . . ?
C36B C35B H35E 109.8 . . ?
C34B C35B H35E 109.8 . . ?
C36B C35B H35F 109.8 . . ?
C34B C35B H35F 109.8 . . ?
H35E C35B H35F 108.3 . . ?
C35B C36B C40B 114(3) . . ?
C35B C36B C37B 114(3) . . ?
C40B C36B C37B 100(3) . . ?
C35B C36B H36C 109.6 . . ?
C40B C36B H36C 109.6 . . ?
C37B C36B H36C 109.6 . . ?
C38B C37B C36B 106(2) . . ?
C38B C37B H37E 110.6 . . ?
C36B C37B H37E 110.6 . . ?
C38B C37B H37G 110.6 . . ?
C36B C37B H37G 110.6 . . ?
H37E C37B H37G 108.8 . . ?
N1B C38B C37B 116(3) . . ?
N1B C38B H37H 108.2 . . ?
C37B C38B H37H 108.2 . . ?
N1B C38B H37F 108.2 . . ?
C37B C38B H37F 108.2 . . ?
H37H C38B H37F 107.4 . . ?
C40B C39B N1B 111(2) . . ?
C40B C39B H39E 109.5 . . ?
N1B C39B H39E 109.5 . . ?
C40B C39B H39F 109.5 . . ?
N1B C39B H39F 109.5 . . ?
H39E C39B H39F 108.1 . . ?
C39B C40B C36B 108(2) . . ?
C39B C40B H40E 110.0 . . ?
C36B C40B H40E 110.0 . . ?
C39B C40B H40F 110.0 . . ?
C36B C40B H40F 110.0 . . ?
H40E C40B H40F 108.4 . . ?
Cl1C C41 Cl3D 115.3(16) . . ?
Cl1C C41 Cl3C 113.1(15) . . ?
Cl3D C41 Cl3C 49.3(10) . . ?
Cl1C C41 Cl2D 46.4(10) . . ?
Cl3D C41 Cl2D 111.4(15) . . ?
Cl3C C41 Cl2D 148.3(16) . . ?
Cl1C C41 Cl1D 55.0(11) . . ?
Cl3D C41 Cl1D 109.2(14) . . ?
Cl3C C41 Cl1D 70.4(12) . . ?
Cl2D C41 Cl1D 100.6(14) . . ?
Cl1C C41 Cl2C 113.0(15) . . ?
Cl3D C41 Cl2C 68.3(12) . . ?
Cl3C C41 Cl2C 113.2(15) . . ?
Cl2D C41 Cl2C 69.2(11) . . ?
Cl1D C41 Cl2C 166.3(16) . . ?
Cl4 C42 Cl6 112.1(18) . . ?
Cl4 C42 Cl5 112.3(18) . . ?
Cl6 C42 Cl5 114.1(17) . . ?
Cl7 C43 Cl9 113.0(19) . . ?
Cl7 C43 Cl8 113.2(19) . . ?
Cl9 C43 Cl8 114.8(18) . . ?
Cl10 C44 Cl12 113.5(19) . . ?
Cl10 C44 Cl11 112.2(18) . . ?
Cl12 C44 Cl11 113.6(18) . . ?
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 O22 1.959(10) . ?
Zn1 O1 1.970(11) . ?
Zn1 N15 2.099(12) . ?
Zn1 N1 2.099(13) . ?
Zn1 N8 2.124(11) . ?
O1 C1 1.316(17) . ?
C1 C6 1.438(19) . ?
C1 C2 1.47(2) . ?
C2 C3 1.39(2) . ?
C2 C26 1.51(2) . ?
C3 C4 1.41(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.41(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(19) . ?
C7 N8 1.294(17) . ?
C7 H7A 0.9500 . ?
N8 C9 1.419(17) . ?
C9 C10 1.389(18) . ?
C9 C14 1.445(19) . ?
C10 C11 1.432(19) . ?
C10 H10A 0.9500 . ?
C11 C29 1.406(19) . ?
C11 C12 1.434(19) . ?
C12 C13 1.418(18) . ?
C12 C32 1.430(19) . ?
C13 C14 1.374(19) . ?
C13 H13A 0.9500 . ?
C14 N15 1.433(17) . ?
N15 C16 1.306(17) . ?
C16 C17 1.439(19) . ?
C16 H16A 0.9500 . ?
C17 C22 1.42(2) . ?
C17 C18 1.46(2) . ?
C18 C19 1.35(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.43(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.39(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.44(2) . ?
C21 C23 1.53(2) . ?
O22 C22 1.290(17) . ?
C23 C25 1.53(2) . ?
C23 C24 1.53(2) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.47(2) . ?
C26 C28 1.55(2) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.45(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
N1 C34 1.46(2) . ?
N1 C38 1.47(2) . ?
N1 C39 1.51(2) . ?
C34 C35 1.53(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.41(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.52(2) . ?
C36 C40 1.55(2) . ?
C36 H36A 1.0000 . ?
C37 C38 1.54(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.52(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Zn1A O1A 1.925(19) . ?
Zn1A O22A 1.994(19) . ?
Zn1A N8A 2.07(2) . ?
Zn1A N15A 2.12(2) . ?
Zn1A N1A 2.15(3) . ?
O1A C1A 1.24(3) . ?
C1A C6A 1.45(3) . ?
C1A C2A 1.49(3) . ?
C2A C3A 1.37(3) . ?
C2A C26A 1.48(3) . ?
C3A C4A 1.42(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.40(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.41(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.46(3) . ?
C7A N8A 1.30(3) . ?
C7A H7AA 0.9500 . ?
N8A C9A 1.42(3) . ?
C9A C10A 1.40(3) . ?
C9A C14A 1.47(3) . ?
C10A C11A 1.43(3) . ?
C10A H10B 0.9500 . ?
C11A C29A 1.40(3) . ?
C11A C12A 1.44(3) . ?
C12A C13A 1.38(3) . ?
C12A C32A 1.44(3) . ?
C13A C14A 1.37(3) . ?
C13A H13B 0.9500 . ?
C14A N15A 1.43(3) . ?
N15A C16A 1.31(3) . ?
C16A C17A 1.42(3) . ?
C16A H16B 0.9500 . ?
C17A C22A 1.42(3) . ?
C17A C18A 1.46(3) . ?
C18A C19A 1.34(3) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.42(3) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.36(3) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.47(3) . ?
C21A C23A 1.51(3) . ?
O22A C22A 1.26(3) . ?
C23A C24A 1.52(3) . ?
C23A C25A 1.56(3) . ?
C23A H23B 1.0000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A C27A 1.48(4) . ?
C26A C28A 1.54(3) . ?
C26A H26B 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.42(3) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.40(3) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.35(3) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
N1A C39A 1.45(3) . ?
N1A C38A 1.48(3) . ?
N1A C34A 1.54(3) . ?
C34A C35A 1.52(4) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.38(4) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.53(4) . ?
C36A C40A 1.53(4) . ?
C36A H36B 1.0000 . ?
C37A C38A 1.53(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.51(4) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
Zn1B O22B 1.971(19) . ?
Zn1B O1B 1.984(19) . ?
Zn1B N8B 2.07(2) . ?
Zn1B N15B 2.13(2) . ?
Zn1B N1B 2.14(3) . ?
O1B C1B 1.27(3) . ?
C1B C6B 1.45(3) . ?
C1B C2B 1.48(3) . ?
C2B C3B 1.38(3) . ?
C2B C26B 1.48(3) . ?
C3B C4B 1.41(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.37(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.40(3) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.43(3) . ?
C7B N8B 1.27(3) . ?
C7B H7BA 0.9500 . ?
N8B C9B 1.42(3) . ?
C9B C10B 1.41(3) . ?
C9B C14B 1.46(3) . ?
C10B C11B 1.44(3) . ?
C10B H10C 0.9500 . ?
C11B C29B 1.39(3) . ?
C11B C12B 1.47(3) . ?
C12B C13B 1.39(3) . ?
C12B C32B 1.41(3) . ?
C13B C14B 1.36(3) . ?
C13B H13C 0.9500 . ?
C14B N15B 1.45(3) . ?
N15B C16B 1.28(3) . ?
C16B C17B 1.45(3) . ?
C16B H16C 0.9500 . ?
C17B C22B 1.42(3) . ?
C17B C18B 1.45(3) . ?
C18B C19B 1.33(3) . ?
C18B H18C 0.9500 . ?
C19B C20B 1.41(3) . ?
C19B H19C 0.9500 . ?
C20B C21B 1.35(3) . ?
C20B H20C 0.9500 . ?
C21B C22B 1.48(3) . ?
C21B C23B 1.52(3) . ?
O22B C22B 1.29(3) . ?
C23B C24B 1.50(3) . ?
C23B C25B 1.55(3) . ?
C23B H23C 1.0000 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26B C27B 1.48(3) . ?
C26B C28B 1.56(3) . ?
C26B H26C 1.0000 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B C30B 1.43(3) . ?
C29B H29G 0.9500 . ?
C30B C31B 1.40(3) . ?
C30B H29C 0.9500 . ?
C31B C32B 1.36(3) . ?
C31B H31C 0.9500 . ?
C32B H32C 0.9500 . ?
N1B C38B 1.44(3) . ?
N1B C39B 1.50(3) . ?
N1B C34B 1.50(3) . ?
C34B C35B 1.57(3) . ?
C34B H34E 0.9900 . ?
C34B H34F 0.9900 . ?
C35B C36B 1.43(3) . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
C36B C40B 1.54(3) . ?
C36B C37B 1.54(3) . ?
C36B H36C 1.0000 . ?
C37B C38B 1.45(3) . ?
C37B H37E 0.9900 . ?
C37B H37G 0.9900 . ?
C38B H37H 0.9900 . ?
C38B H37F 0.9900 . ?
C39B C40B 1.49(3) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C41 Cl1C 1.56(3) . ?
C41 Cl3D 1.65(3) . ?
C41 Cl3C 1.74(3) . ?
C41 Cl2D 1.81(3) . ?
C41 Cl1D 1.84(3) . ?
C41 Cl2C 1.86(3) . ?
C42 Cl4 1.56(3) . ?
C42 Cl6 1.74(3) . ?
C42 Cl5 1.86(3) . ?
C43 Cl7 1.56(3) . ?
C43 Cl9 1.74(3) . ?
C43 Cl8 1.86(3) . ?
C44 Cl10 1.56(3) . ?
C44 Cl12 1.74(3) . ?
C44 Cl11 1.86(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O22 Zn1 O1 C1 168.6(13) . . . . ?
N15 Zn1 O1 C1 70.5(15) . . . . ?
N1 Zn1 O1 C1 -93.1(13) . . . . ?
N8 Zn1 O1 C1 9.9(13) . . . . ?
Zn1 O1 C1 C6 -4(2) . . . . ?
Zn1 O1 C1 C2 170.9(10) . . . . ?
O1 C1 C2 C3 178.4(14) . . . . ?
C6 C1 C2 C3 -6(2) . . . . ?
O1 C1 C2 C26 1(2) . . . . ?
C6 C1 C2 C26 176.2(15) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C26 C2 C3 C4 -178.7(17) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
C4 C5 C6 C7 -176.5(15) . . . . ?
O1 C1 C6 C5 -178.8(14) . . . . ?
C2 C1 C6 C5 6(2) . . . . ?
O1 C1 C6 C7 -6(2) . . . . ?
C2 C1 C6 C7 178.8(14) . . . . ?
C5 C6 C7 N8 178.6(14) . . . . ?
C1 C6 C7 N8 6(2) . . . . ?
C6 C7 N8 C9 179.8(13) . . . . ?
C6 C7 N8 Zn1 4(2) . . . . ?
O22 Zn1 N8 C7 -112.4(15) . . . . ?
O1 Zn1 N8 C7 -9.6(11) . . . . ?
N15 Zn1 N8 C7 -162.0(12) . . . . ?
N1 Zn1 N8 C7 91.2(12) . . . . ?
O22 Zn1 N8 C9 71.6(16) . . . . ?
O1 Zn1 N8 C9 174.4(9) . . . . ?
N15 Zn1 N8 C9 22.0(9) . . . . ?
N1 Zn1 N8 C9 -84.8(10) . . . . ?
C7 N8 C9 C10 -16(2) . . . . ?
Zn1 N8 C9 C10 160.0(12) . . . . ?
C7 N8 C9 C14 162.6(13) . . . . ?
Zn1 N8 C9 C14 -21.2(15) . . . . ?
N8 C9 C10 C11 175.6(14) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C29 178.1(15) . . . . ?
C9 C10 C11 C12 9(2) . . . . ?
C29 C11 C12 C13 -176.8(15) . . . . ?
C10 C11 C12 C13 -7(2) . . . . ?
C29 C11 C12 C32 8(2) . . . . ?
C10 C11 C12 C32 177.0(14) . . . . ?
C32 C12 C13 C14 176.6(15) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 N15 176.6(14) . . . . ?
C12 C13 C14 C9 4(2) . . . . ?
C10 C9 C14 C13 -3(2) . . . . ?
N8 C9 C14 C13 177.6(13) . . . . ?
C10 C9 C14 N15 -176.4(12) . . . . ?
N8 C9 C14 N15 4.7(18) . . . . ?
C13 C14 N15 C16 32(2) . . . . ?
C9 C14 N15 C16 -155.9(13) . . . . ?
C13 C14 N15 Zn1 -158.1(12) . . . . ?
C9 C14 N15 Zn1 14.5(16) . . . . ?
O22 Zn1 N15 C16 -13.8(12) . . . . ?
O1 Zn1 N15 C16 86.5(14) . . . . ?
N1 Zn1 N15 C16 -110.6(12) . . . . ?
N8 Zn1 N15 C16 149.8(13) . . . . ?
O22 Zn1 N15 C14 176.7(10) . . . . ?
O1 Zn1 N15 C14 -83.1(12) . . . . ?
N1 Zn1 N15 C14 79.9(10) . . . . ?
N8 Zn1 N15 C14 -19.7(9) . . . . ?
C14 N15 C16 C17 177.8(14) . . . . ?
Zn1 N15 C16 C17 9(2) . . . . ?
N15 C16 C17 C22 0(3) . . . . ?
N15 C16 C17 C18 -178.5(14) . . . . ?
C22 C17 C18 C19 1(2) . . . . ?
C16 C17 C18 C19 179.4(16) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C19 C20 C21 C23 -178.2(16) . . . . ?
O1 Zn1 O22 C22 -131.8(13) . . . . ?
N15 Zn1 O22 C22 17.3(13) . . . . ?
N1 Zn1 O22 C22 126.3(13) . . . . ?
N8 Zn1 O22 C22 -31(2) . . . . ?
Zn1 O22 C22 C17 -15(2) . . . . ?
Zn1 O22 C22 C21 166.0(11) . . . . ?
C16 C17 C22 O22 2(3) . . . . ?
C18 C17 C22 O22 -179.3(14) . . . . ?
C16 C17 C22 C21 -178.5(15) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
C20 C21 C22 O22 178.7(15) . . . . ?
C23 C21 C22 O22 -3(2) . . . . ?
C20 C21 C22 C17 -1(2) . . . . ?
C23 C21 C22 C17 178.1(15) . . . . ?
C20 C21 C23 C25 -15(2) . . . . ?
C22 C21 C23 C25 166.1(15) . . . . ?
C20 C21 C23 C24 110.3(19) . . . . ?
C22 C21 C23 C24 -68(2) . . . . ?
C3 C2 C26 C27 -96(2) . . . . ?
C1 C2 C26 C27 81(2) . . . . ?
C3 C2 C26 C28 26(3) . . . . ?
C1 C2 C26 C28 -157.1(16) . . . . ?
C10 C11 C29 C30 -175.1(15) . . . . ?
C12 C11 C29 C30 -6(2) . . . . ?
C11 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C30 C31 C32 C12 -1(2) . . . . ?
C13 C12 C32 C31 -179.4(15) . . . . ?
C11 C12 C32 C31 -4(2) . . . . ?
O22 Zn1 N1 C34 50.4(13) . . . . ?
O1 Zn1 N1 C34 -47.6(13) . . . . ?
N15 Zn1 N1 C34 141.3(12) . . . . ?
N8 Zn1 N1 C34 -138.2(12) . . . . ?
O22 Zn1 N1 C38 171.1(12) . . . . ?
O1 Zn1 N1 C38 73.1(12) . . . . ?
N15 Zn1 N1 C38 -98.0(12) . . . . ?
N8 Zn1 N1 C38 -17.5(13) . . . . ?
O22 Zn1 N1 C39 -69.1(12) . . . . ?
O1 Zn1 N1 C39 -167.1(11) . . . . ?
N15 Zn1 N1 C39 21.8(12) . . . . ?
N8 Zn1 N1 C39 102.3(12) . . . . ?
C38 N1 C34 C35 58(2) . . . . ?
C39 N1 C34 C35 -57(2) . . . . ?
Zn1 N1 C34 C35 -179.2(14) . . . . ?
N1 C34 C35 C36 -4(3) . . . . ?
C34 C35 C36 C37 -58(2) . . . . ?
C34 C35 C36 C40 62(2) . . . . ?
C35 C36 C37 C38 63(2) . . . . ?
C40 C36 C37 C38 -59(2) . . . . ?
C34 N1 C38 C37 -53(2) . . . . ?
C39 N1 C38 C37 63.2(19) . . . . ?
Zn1 N1 C38 C37 -173.3(13) . . . . ?
C36 C37 C38 N1 -5(2) . . . . ?
C34 N1 C39 C40 60(2) . . . . ?
C38 N1 C39 C40 -56.6(19) . . . . ?
Zn1 N1 C39 C40 -179.5(13) . . . . ?
N1 C39 C40 C36 -4(2) . . . . ?
C35 C36 C40 C39 -58(2) . . . . ?
C37 C36 C40 C39 65(2) . . . . ?
O22A Zn1A O1A C1A -129(3) . . . . ?
N8A Zn1A O1A C1A 17(3) . . . . ?
N15A Zn1A O1A C1A -35(4) . . . . ?
N1A Zn1A O1A C1A 123(3) . . . . ?
Zn1A O1A C1A C6A -16(5) . . . . ?
Zn1A O1A C1A C2A 159(2) . . . . ?
O1A C1A C2A C3A 176(3) . . . . ?
C6A C1A C2A C3A -8(5) . . . . ?
O1A C1A C2A C26A 0(5) . . . . ?
C6A C1A C2A C26A 176(3) . . . . ?
C26A C2A C3A C4A 180(4) . . . . ?
C1A C2A C3A C4A 3(6) . . . . ?
C2A C3A C4A C5A 5(6) . . . . ?
C3A C4A C5A C6A -9(5) . . . . ?
C4A C5A C6A C1A 4(6) . . . . ?
C4A C5A C6A C7A 177(3) . . . . ?
O1A C1A C6A C5A 180(3) . . . . ?
C2A C1A C6A C5A 4(5) . . . . ?
O1A C1A C6A C7A 8(5) . . . . ?
C2A C1A C6A C7A -168(3) . . . . ?
C5A C6A C7A N8A 180(3) . . . . ?
C1A C6A C7A N8A -8(5) . . . . ?
C6A C7A N8A C9A 177(3) . . . . ?
C6A C7A N8A Zn1A 15(5) . . . . ?
O1A Zn1A N8A C7A -15(3) . . . . ?
O22A Zn1A N8A C7A 81(3) . . . . ?
N15A Zn1A N8A C7A 148(3) . . . . ?
N1A Zn1A N8A C7A -114(3) . . . . ?
O1A Zn1A N8A C9A -179(2) . . . . ?
O22A Zn1A N8A C9A -82(2) . . . . ?
N15A Zn1A N8A C9A -15.1(19) . . . . ?
N1A Zn1A N8A C9A 82(2) . . . . ?
C7A N8A C9A C10A 34(4) . . . . ?
Zn1A N8A C9A C10A -161(2) . . . . ?
C7A N8A C9A C14A -156(3) . . . . ?
Zn1A N8A C9A C14A 8(3) . . . . ?
N8A C9A C10A C11A 173(3) . . . . ?
C14A C9A C10A C11A 3(4) . . . . ?
C9A C10A C11A C29A -179(3) . . . . ?
C9A C10A C11A C12A -6(5) . . . . ?
C29A C11A C12A C13A -179(3) . . . . ?
C10A C11A C12A C13A 8(4) . . . . ?
C29A C11A C12A C32A -8(5) . . . . ?
C10A C11A C12A C32A 179(3) . . . . ?
C32A C12A C13A C14A -177(3) . . . . ?
C11A C12A C13A C14A -6(5) . . . . ?
C12A C13A C14A N15A -177(3) . . . . ?
C12A C13A C14A C9A 3(5) . . . . ?
C10A C9A C14A C13A -1(4) . . . . ?
N8A C9A C14A C13A -172(3) . . . . ?
C10A C9A C14A N15A 179(3) . . . . ?
N8A C9A C14A N15A 8(4) . . . . ?
C13A C14A N15A C16A -19(5) . . . . ?
C9A C14A N15A C16A 161(3) . . . . ?
C13A C14A N15A Zn1A 159(3) . . . . ?
C9A C14A N15A Zn1A -21(3) . . . . ?
O1A Zn1A N15A C16A -110(3) . . . . ?
O22A Zn1A N15A C16A -13(3) . . . . ?
N8A Zn1A N15A C16A -162(3) . . . . ?
N1A Zn1A N15A C16A 93(3) . . . . ?
O1A Zn1A N15A C14A 72(3) . . . . ?
O22A Zn1A N15A C14A 168.8(19) . . . . ?
N8A Zn1A N15A C14A 19.8(19) . . . . ?
N1A Zn1A N15A C14A -85(2) . . . . ?
C14A N15A C16A C17A -175(3) . . . . ?
Zn1A N15A C16A C17A 7(5) . . . . ?
N15A C16A C17A C22A 3(6) . . . . ?
N15A C16A C17A C18A -177(3) . . . . ?
C16A C17A C18A C19A -175(3) . . . . ?
C22A C17A C18A C19A 6(5) . . . . ?
C17A C18A C19A C20A 3(5) . . . . ?
C18A C19A C20A C21A -2(6) . . . . ?
C19A C20A C21A C22A -7(6) . . . . ?
C19A C20A C21A C23A 178(3) . . . . ?
O1A Zn1A O22A C22A 175(3) . . . . ?
N8A Zn1A O22A C22A 81(3) . . . . ?
N15A Zn1A O22A C22A 16(3) . . . . ?
N1A Zn1A O22A C22A -83(3) . . . . ?
Zn1A O22A C22A C17A -12(5) . . . . ?
Zn1A O22A C22A C21A -179(2) . . . . ?
C16A C17A C22A O22A -1(6) . . . . ?
C18A C17A C22A O22A 179(3) . . . . ?
C16A C17A C22A C21A 165(3) . . . . ?
C18A C17A C22A C21A -15(5) . . . . ?
C20A C21A C22A O22A -177(3) . . . . ?
C23A C21A C22A O22A -2(5) . . . . ?
C20A C21A C22A C17A 16(6) . . . . ?
C23A C21A C22A C17A -170(3) . . . . ?
C20A C21A C23A C24A -13(6) . . . . ?
C22A C21A C23A C24A 172(4) . . . . ?
C20A C21A C23A C25A 105(4) . . . . ?
C22A C21A C23A C25A -70(5) . . . . ?
C3A C2A C26A C27A 106(4) . . . . ?
C1A C2A C26A C27A -78(4) . . . . ?
C3A C2A C26A C28A -19(6) . . . . ?
C1A C2A C26A C28A 158(3) . . . . ?
C10A C11A C29A C30A 180(3) . . . . ?
C12A C11A C29A C30A 7(5) . . . . ?
C11A C29A C30A C31A -4(5) . . . . ?
C29A C30A C31A C32A 2(6) . . . . ?
C30A C31A C32A C12A -3(6) . . . . ?
C13A C12A C32A C31A 177(3) . . . . ?
C11A C12A C32A C31A 6(5) . . . . ?
O1A Zn1A N1A C39A 56(3) . . . . ?
O22A Zn1A N1A C39A -43(3) . . . . ?
N8A Zn1A N1A C39A 147(3) . . . . ?
N15A Zn1A N1A C39A -132(3) . . . . ?
O1A Zn1A N1A C38A -65(3) . . . . ?
O22A Zn1A N1A C38A -164(2) . . . . ?
N8A Zn1A N1A C38A 25(3) . . . . ?
N15A Zn1A N1A C38A 107(3) . . . . ?
O1A Zn1A N1A C34A 179(2) . . . . ?
O22A Zn1A N1A C34A 80(3) . . . . ?
N8A Zn1A N1A C34A -91(3) . . . . ?
N15A Zn1A N1A C34A -9(3) . . . . ?
C39A N1A C34A C35A -50(4) . . . . ?
C38A N1A C34A C35A 66(4) . . . . ?
Zn1A N1A C34A C35A -173(3) . . . . ?
N1A C34A C35A C36A -11(5) . . . . ?
C34A C35A C36A C37A -56(5) . . . . ?
C34A C35A C36A C40A 64(5) . . . . ?
C35A C36A C37A C38A 64(4) . . . . ?
C40A C36A C37A C38A -63(4) . . . . ?
C39A N1A C38A C37A 60(4) . . . . ?
C34A N1A C38A C37A -58(4) . . . . ?
Zn1A N1A C38A C37A -178(3) . . . . ?
C36A C37A C38A N1A -4(5) . . . . ?
C38A N1A C39A C40A -46(5) . . . . ?
C34A N1A C39A C40A 67(5) . . . . ?
Zn1A N1A C39A C40A -170(3) . . . . ?
N1A C39A C40A C36A -18(5) . . . . ?
C35A C36A C40A C39A -48(5) . . . . ?
C37A C36A C40A C39A 76(4) . . . . ?
O22B Zn1B O1B C1B -144(3) . . . . ?
N8B Zn1B O1B C1B 6(3) . . . . ?
N15B Zn1B O1B C1B -46(4) . . . . ?
N1B Zn1B O1B C1B 114(3) . . . . ?
Zn1B O1B C1B C6B -1(5) . . . . ?
Zn1B O1B C1B C2B 177(3) . . . . ?
O1B C1B C2B C3B -176(3) . . . . ?
C6B C1B C2B C3B 3(5) . . . . ?
O1B C1B C2B C26B -3(5) . . . . ?
C6B C1B C2B C26B 175(3) . . . . ?
C1B C2B C3B C4B -9(6) . . . . ?
C26B C2B C3B C4B 179(3) . . . . ?
C2B C3B C4B C5B 9(5) . . . . ?
C3B C4B C5B C6B -4(5) . . . . ?
C4B C5B C6B C7B -178(3) . . . . ?
C4B C5B C6B C1B -2(6) . . . . ?
O1B C1B C6B C5B -180(3) . . . . ?
C2B C1B C6B C5B 2(5) . . . . ?
O1B C1B C6B C7B -3(5) . . . . ?
C2B C1B C6B C7B 178(3) . . . . ?
C5B C6B C7B N8B 173(3) . . . . ?
C1B C6B C7B N8B -3(6) . . . . ?
C6B C7B N8B C9B -179(3) . . . . ?
C6B C7B N8B Zn1B 13(5) . . . . ?
O22B Zn1B N8B C7B 85(3) . . . . ?
O1B Zn1B N8B C7B -11(3) . . . . ?
N15B Zn1B N8B C7B 148(3) . . . . ?
N1B Zn1B N8B C7B -113(3) . . . . ?
O22B Zn1B N8B C9B -84(2) . . . . ?
O1B Zn1B N8B C9B 179(2) . . . . ?
N15B Zn1B N8B C9B -21.0(19) . . . . ?
N1B Zn1B N8B C9B 78(2) . . . . ?
C7B N8B C9B C10B 30(5) . . . . ?
Zn1B N8B C9B C10B -160(3) . . . . ?
C7B N8B C9B C14B -151(3) . . . . ?
Zn1B N8B C9B C14B 18(3) . . . . ?
N8B C9B C10B C11B -180(3) . . . . ?
C14B C9B C10B C11B 1(4) . . . . ?
C9B C10B C11B C29B 177(3) . . . . ?
C9B C10B C11B C12B -1(5) . . . . ?
C29B C11B C12B C13B 179(3) . . . . ?
C10B C11B C12B C13B -3(5) . . . . ?
C29B C11B C12B C32B 7(5) . . . . ?
C10B C11B C12B C32B -175(3) . . . . ?
C32B C12B C13B C14B 178(3) . . . . ?
C11B C12B C13B C14B 7(5) . . . . ?
C12B C13B C14B N15B 178(3) . . . . ?
C12B C13B C14B C9B -6(5) . . . . ?
C10B C9B C14B C13B 2(4) . . . . ?
N8B C9B C14B C13B -177(3) . . . . ?
C10B C9B C14B N15B 178(3) . . . . ?
N8B C9B C14B N15B 0(4) . . . . ?
C13B C14B N15B C16B -17(5) . . . . ?
C9B C14B N15B C16B 167(3) . . . . ?
C13B C14B N15B Zn1B 159(3) . . . . ?
C9B C14B N15B Zn1B -17(3) . . . . ?
O22B Zn1B N15B C16B -9(3) . . . . ?
O1B Zn1B N15B C16B -109(3) . . . . ?
N8B Zn1B N15B C16B -163(3) . . . . ?
N1B Zn1B N15B C16B 90(3) . . . . ?
O22B Zn1B N15B C14B 176(2) . . . . ?
O1B Zn1B N15B C14B 75(3) . . . . ?
N8B Zn1B N15B C14B 21.4(19) . . . . ?
N1B Zn1B N15B C14B -85(2) . . . . ?
C14B N15B C16B C17B -178(3) . . . . ?
Zn1B N15B C16B C17B 7(5) . . . . ?
N15B C16B C17B C22B -1(6) . . . . ?
N15B C16B C17B C18B 180(3) . . . . ?
C22B C17B C18B C19B 6(5) . . . . ?
C16B C17B C18B C19B -175(3) . . . . ?
C17B C18B C19B C20B -6(5) . . . . ?
C18B C19B C20B C21B 7(6) . . . . ?
C19B C20B C21B C22B -7(5) . . . . ?
C19B C20B C21B C23B 179(3) . . . . ?
O1B Zn1B O22B C22B 167(3) . . . . ?
N8B Zn1B O22B C22B 72(3) . . . . ?
N15B Zn1B O22B C22B 12(3) . . . . ?
N1B Zn1B O22B C22B -90(3) . . . . ?
Zn1B O22B C22B C17B -10(5) . . . . ?
Zn1B O22B C22B C21B 177(2) . . . . ?
C16B C17B C22B O22B 2(5) . . . . ?
C18B C17B C22B O22B -179(3) . . . . ?
C16B C17B C22B C21B 175(3) . . . . ?
C18B C17B C22B C21B -6(5) . . . . ?
C20B C21B C22B O22B 179(3) . . . . ?
C23B C21B C22B O22B -6(4) . . . . ?
C20B C21B C22B C17B 6(5) . . . . ?
C23B C21B C22B C17B -179(3) . . . . ?
C20B C21B C23B C24B 17(5) . . . . ?
C22B C21B C23B C24B -158(3) . . . . ?
C20B C21B C23B C25B -104(4) . . . . ?
C22B C21B C23B C25B 82(4) . . . . ?
C3B C2B C26B C27B 106(4) . . . . ?
C1B C2B C26B C27B -66(4) . . . . ?
C3B C2B C26B C28B -23(5) . . . . ?
C1B C2B C26B C28B 165(3) . . . . ?
C10B C11B C29B C30B 174(3) . . . . ?
C12B C11B C29B C30B -8(5) . . . . ?
C11B C29B C30B C31B 7(5) . . . . ?
C29B C30B C31B C32B -7(5) . . . . ?
C30B C31B C32B C12B 7(5) . . . . ?
C13B C12B C32B C31B -178(3) . . . . ?
C11B C12B C32B C31B -7(5) . . . . ?
O22B Zn1B N1B C38B 73(2) . . . . ?
O1B Zn1B N1B C38B 172(2) . . . . ?
N8B Zn1B N1B C38B -97(2) . . . . ?
N15B Zn1B N1B C38B -16(2) . . . . ?
O22B Zn1B N1B C39B -174(2) . . . . ?
O1B Zn1B N1B C39B -75(2) . . . . ?
N8B Zn1B N1B C39B 15(2) . . . . ?
N15B Zn1B N1B C39B 96(2) . . . . ?
O22B Zn1B N1B C34B -49(2) . . . . ?
O1B Zn1B N1B C34B 50(2) . . . . ?
N8B Zn1B N1B C34B 140(2) . . . . ?
N15B Zn1B N1B C34B -139(2) . . . . ?
C38B N1B C34B C35B 63(4) . . . . ?
C39B N1B C34B C35B -48(4) . . . . ?
Zn1B N1B C34B C35B -172(2) . . . . ?
N1B C34B C35B C36B -14(4) . . . . ?
C34B C35B C36B C40B 66(4) . . . . ?
C34B C35B C36B C37B -48(4) . . . . ?
C35B C36B C37B C38B 64(4) . . . . ?
C40B C36B C37B C38B -57(3) . . . . ?
C39B N1B C38B C37B 71(4) . . . . ?
C34B N1B C38B C37B -49(4) . . . . ?
Zn1B N1B C38B C37B -169(3) . . . . ?
C36B C37B C38B N1B -12(4) . . . . ?
C38B N1B C39B C40B -53(3) . . . . ?
C34B N1B C39B C40B 64(4) . . . . ?
Zn1B N1B C39B C40B -175(2) . . . . ?
N1B C39B C40B C36B -13(4) . . . . ?
C35B C36B C40B C39B -50(4) . . . . ?
C37B C36B C40B C39B 72(3) . . . . ?
