#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312519.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_4312519
loop_
_publ_author_name
'Magdalena M. Makowska-Grzyska'
'Ewa Szajna'
'Crystal Shipley'
'Atta M. Arif'
'Michael H. Mitchell'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 First Row Divalent Transition Metal Complexes of Aryl-Appended
 Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures,
 Electrochemistry, and Hydroxamate Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7472
_journal_page_last               7488
_journal_paper_doi               10.1021/ic034810y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H44.5 Cl2 N7.5 O8 Zn'
_chemical_formula_weight         906.61
_chemical_name_systematic
;
 ?
;
_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                90.7240(5)
_cell_angle_beta                 90.3750(5)
_cell_angle_gamma                106.4669(7)
_cell_formula_units_Z            4
_cell_length_a                   11.18630(10)
_cell_length_b                   18.4130(2)
_cell_length_c                   21.6868(4)
_cell_measurement_reflns_used    7795
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.885
_cell_measurement_theta_min      1.018
_cell_volume                     4283.11(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29920
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         19735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+4.7203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                13438
_reflns_number_total             19735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034810ysi20030712_122956_06.cif
_cod_data_source_block           usu072(6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4283.10(10)
_cod_original_formula_sum        'C41 H44.50 Cl2 N7.50 O8 Zn'
_cod_database_code               4312519
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 -0.20041(3) 0.638506(17) 0.221850(15) 0.01798(8) Uani 1 1 d . . .
Zn2 Zn -0.22117(3) 0.872137(18) 0.770897(15) 0.01913(8) Uani 1 1 d . . .
Cl1 Cl 0.05124(9) 0.70853(5) 0.59596(4) 0.0442(2) Uani 1 1 d . . .
Cl1A Cl 0.20109(7) 0.93181(5) 0.96753(4) 0.03152(18) Uani 1 1 d . . .
Cl2 Cl -0.31735(8) 0.84629(4) 0.40182(4) 0.03494(19) Uani 1 1 d . . .
Cl2A Cl -0.48364(7) 0.64315(4) 0.93171(4) 0.03252(18) Uani 1 1 d . . .
O1 O 0.0734(5) 0.6480(3) 0.5604(4) 0.124(3) Uani 0.829(5) 1 d P A 1
O1A O 0.2328(3) 0.97848(17) 0.91575(14) 0.0595(8) Uani 1 1 d . A .
O2 O 0.1274(5) 0.7269(4) 0.6495(2) 0.110(2) Uani 0.829(5) 1 d P A 1
O2A O 0.3109(2) 0.93402(17) 1.00221(12) 0.0519(7) Uani 1 1 d . A .
O3 O -0.0798(4) 0.6883(4) 0.6105(2) 0.0986(18) Uani 0.829(5) 1 d P A 1
O3A O 0.1119(3) 0.9480(2) 1.00725(15) 0.0515(11) Uani 0.829(5) 1 d P A 1
O4 O 0.0745(6) 0.7705(3) 0.5592(3) 0.117(2) Uani 0.829(5) 1 d P A 1
O4A O 0.1477(4) 0.8551(2) 0.94381(19) 0.0548(11) Uani 0.829(5) 1 d P A 1
O5 O -0.3488(3) 0.76752(14) 0.41427(14) 0.0555(8) Uani 1 1 d . A .
O5A O -0.5140(2) 0.71119(14) 0.91513(14) 0.0499(7) Uani 1 1 d . . .
O6 O -0.3750(3) 0.88367(17) 0.44518(13) 0.0587(8) Uani 1 1 d . A .
O6A O -0.3698(2) 0.66195(15) 0.96687(12) 0.0474(7) Uani 1 1 d . . .
O7 O -0.1826(3) 0.8762(2) 0.4124(2) 0.0559(11) Uani 0.829(5) 1 d P A 1
O7A O -0.5824(2) 0.59614(16) 0.96729(14) 0.0572(8) Uani 1 1 d . . .
O8 O -0.3441(6) 0.8620(3) 0.34102(17) 0.0799(16) Uani 0.829(5) 1 d P A 1
O8A O -0.4687(3) 0.60274(17) 0.87644(13) 0.0567(8) Uani 1 1 d . . .
O1' O 0.0828(15) 0.6882(9) 0.5372(7) 0.035(4) Uiso 0.171(5) 1 d P A 2
O2' O 0.0635(18) 0.6632(11) 0.6398(9) 0.054(5) Uiso 0.171(5) 1 d P A 2
O3' O -0.0325(17) 0.7505(11) 0.5998(8) 0.050(5) Uiso 0.171(5) 1 d P A 2
O4' O 0.174(2) 0.7812(13) 0.5970(12) 0.088(7) Uiso 0.171(5) 1 d P A 2
O3A' O 0.156(2) 1.0009(14) 0.9881(11) 0.077(7) Uiso 0.171(5) 1 d P A 2
O4A' O 0.110(3) 0.8681(17) 0.9606(14) 0.082(9) Uiso 0.171(5) 1 d P A 2
O7' O -0.210(3) 0.8731(15) 0.3716(14) 0.091(8) Uiso 0.171(5) 1 d P A 2
O8' O -0.4254(17) 0.8354(10) 0.3491(8) 0.045(5) Uiso 0.171(5) 1 d P A 2
N1 N -0.3672(2) 0.66746(13) 0.21244(12) 0.0240(5) Uani 1 1 d . . .
N1A N -0.1451(2) 0.78714(14) 0.79815(11) 0.0239(5) Uani 1 1 d . . .
N2 N -0.2456(2) 0.61196(13) 0.12486(11) 0.0210(5) Uani 1 1 d . . .
N2A N -0.1993(2) 0.89488(13) 0.86874(11) 0.0218(5) Uani 1 1 d . . .
N3 N -0.0389(2) 0.70374(12) 0.17725(10) 0.0182(5) Uani 1 1 d . . .
N3A N -0.1133(2) 0.98875(13) 0.77448(11) 0.0215(5) Uani 1 1 d . . .
N4 N -0.2285(2) 0.52275(13) 0.22145(11) 0.0208(5) Uani 1 1 d . . .
N4A N -0.4058(2) 0.85095(13) 0.79717(11) 0.0206(5) Uani 1 1 d . . .
N5 N -0.1562(2) 0.68378(14) 0.30985(12) 0.0247(5) Uani 1 1 d . . .
N5A N -0.2129(2) 0.85205(14) 0.67758(12) 0.0250(6) Uani 1 1 d . . .
N6 N 0.1182(4) 0.5558(3) 1.1264(2) 0.0810(14) Uani 1 1 d . . .
N7 N 0.0248(4) 0.6248(2) 0.98705(17) 0.0583(9) Uani 1 1 d . . .
N8 N 0.3227(4) 1.1816(2) 0.8943(2) 0.0751(13) Uani 1 1 d . . .
N9 N 0.5847(3) 1.0716(2) 0.8224(2) 0.0624(10) Uani 1 1 d . . .
N10 N 0.1096(4) 0.8988(3) 0.7658(2) 0.0784(12) Uani 1 1 d . . .
C1 C -0.4114(3) 0.70926(18) 0.25315(16) 0.0309(7) Uani 1 1 d . . .
H1 H -0.3637 0.7291 0.2891 0.037 Uiso 1 1 calc R . .
C1A C -0.0937(3) 0.74524(18) 0.76107(15) 0.0290(7) Uani 1 1 d . . .
H1A H -0.0915 0.7540 0.7180 0.035 Uiso 1 1 calc R . .
C2 C -0.5250(3) 0.7238(2) 0.24373(19) 0.0426(9) Uani 1 1 d . . .
H2 H -0.5549 0.7533 0.2729 0.051 Uiso 1 1 calc R . .
C2A C -0.0444(3) 0.69023(19) 0.78328(16) 0.0350(8) Uani 1 1 d . . .
H2A H -0.0097 0.6610 0.7560 0.042 Uiso 1 1 calc R . .
C3 C -0.5935(3) 0.6953(2) 0.1920(2) 0.0455(10) Uani 1 1 d . . .
H3 H -0.6722 0.7040 0.1852 0.055 Uiso 1 1 calc R . .
C3A C -0.0464(3) 0.6784(2) 0.84587(16) 0.0364(8) Uani 1 1 d . . .
H3A H -0.0122 0.6410 0.8624 0.044 Uiso 1 1 calc R . .
C4 C -0.5473(3) 0.65356(19) 0.14934(18) 0.0369(8) Uani 1 1 d . . .
H4 H -0.5927 0.6347 0.1126 0.044 Uiso 1 1 calc R . .
C4A C -0.0981(3) 0.72109(19) 0.88451(16) 0.0325(7) Uani 1 1 d . . .
H4A H -0.0995 0.7136 0.9278 0.039 Uiso 1 1 calc R . .
C5 C -0.4336(3) 0.63991(17) 0.16135(15) 0.0253(7) Uani 1 1 d . . .
C5A C -0.1478(3) 0.77483(17) 0.85949(14) 0.0241(6) Uani 1 1 d . . .
C6 C -0.3820(3) 0.59095(17) 0.11881(15) 0.0261(7) Uani 1 1 d . . .
H6A H -0.4176 0.5370 0.1293 0.031 Uiso 1 1 calc R . .
H6B H -0.4057 0.5977 0.0756 0.031 Uiso 1 1 calc R . .
C6A C -0.2109(3) 0.82187(17) 0.89825(14) 0.0267(7) Uani 1 1 d . . .
H6A1 H -0.3001 0.7943 0.9030 0.032 Uiso 1 1 calc R . .
H6A2 H -0.1719 0.8306 0.9398 0.032 Uiso 1 1 calc R . .
C7 C -0.1861(3) 0.68056(17) 0.09047(14) 0.0247(6) Uani 1 1 d . . .
H7A H -0.2426 0.7133 0.0890 0.030 Uiso 1 1 calc R . .
H7B H -0.1715 0.6664 0.0476 0.030 Uiso 1 1 calc R . .
C7A C -0.0738(3) 0.94722(17) 0.87751(14) 0.0257(7) Uani 1 1 d . . .
H7A1 H -0.0117 0.9181 0.8781 0.031 Uiso 1 1 calc R . .
H7A2 H -0.0691 0.9740 0.9177 0.031 Uiso 1 1 calc R . .
C8 C -0.0635(3) 0.72421(16) 0.11987(13) 0.0207(6) Uani 1 1 d . . .
C8A C -0.0433(3) 1.00415(16) 0.82662(14) 0.0234(6) Uani 1 1 d . . .
C9 C 0.0177(3) 0.78299(17) 0.08914(14) 0.0267(7) Uani 1 1 d . . .
H9 H -0.0017 0.7956 0.0487 0.032 Uiso 1 1 calc R . .
C9A C 0.0581(3) 1.06864(17) 0.83331(16) 0.0294(7) Uani 1 1 d . . .
H9A H 0.1043 1.0790 0.8709 0.035 Uiso 1 1 calc R . .
C10 C 0.1277(3) 0.82323(17) 0.11798(15) 0.0280(7) Uani 1 1 d . . .
H10 H 0.1825 0.8657 0.0987 0.034 Uiso 1 1 calc R . .
C10A C 0.0895(3) 1.11663(17) 0.78461(17) 0.0342(8) Uani 1 1 d . . .
H10A H 0.1612 1.1592 0.7871 0.041 Uiso 1 1 calc R . .
C11 C 0.1564(3) 0.80049(17) 0.17545(14) 0.0260(7) Uani 1 1 d . . .
H11 H 0.2327 0.8265 0.1954 0.031 Uiso 1 1 calc R . .
C11A C 0.0166(3) 1.10287(17) 0.73181(16) 0.0304(7) Uani 1 1 d . . .
H11A H 0.0363 1.1367 0.6983 0.036 Uiso 1 1 calc R . .
C12 C 0.0735(3) 0.73956(15) 0.20399(13) 0.0199(6) Uani 1 1 d . . .
C12A C -0.0860(3) 1.03917(16) 0.72805(15) 0.0242(6) Uani 1 1 d . . .
C13 C 0.1095(3) 0.70911(16) 0.26159(13) 0.0208(6) Uani 1 1 d . . .
C13A C -0.1709(3) 1.02653(16) 0.67381(15) 0.0251(6) Uani 1 1 d . . .
C14 C 0.1727(3) 0.75776(17) 0.30863(14) 0.0238(6) Uani 1 1 d . . .
H14 H 0.1896 0.8109 0.3040 0.029 Uiso 1 1 calc R . .
C14A C -0.1222(3) 1.04086(17) 0.61459(15) 0.0299(7) Uani 1 1 d . . .
H14A H -0.0344 1.0579 0.6094 0.036 Uiso 1 1 calc R . .
C15 C 0.2113(3) 0.72965(18) 0.36204(15) 0.0286(7) Uani 1 1 d . . .
C15A C -0.2002(4) 1.03061(18) 0.56314(16) 0.0361(8) Uani 1 1 d . . .
C16 C 0.1865(3) 0.65143(19) 0.36685(15) 0.0310(7) Uani 1 1 d . . .
H16 H 0.2124 0.6315 0.4032 0.037 Uiso 1 1 calc R . .
C16A C -0.3283(3) 1.00597(18) 0.57189(16) 0.0353(8) Uani 1 1 d . . .
H16A H -0.3821 0.9979 0.5369 0.042 Uiso 1 1 calc R . .
C17 C 0.1255(3) 0.60136(17) 0.32064(15) 0.0271(7) Uani 1 1 d . . .
C17A C -0.3800(3) 0.99283(17) 0.62996(16) 0.0309(7) Uani 1 1 d . . .
C18 C 0.0867(3) 0.63121(17) 0.26790(14) 0.0237(6) Uani 1 1 d . . .
H18 H 0.0441 0.5980 0.2359 0.028 Uiso 1 1 calc R . .
C18A C -0.3003(3) 1.00304(16) 0.68104(15) 0.0262(7) Uani 1 1 d . . .
H18A H -0.3342 0.9939 0.7212 0.031 Uiso 1 1 calc R . .
C19 C 0.2793(4) 0.7823(2) 0.41259(17) 0.0446(9) Uani 1 1 d . . .
H19A H 0.2350 0.7689 0.4515 0.067 Uiso 1 1 calc R . .
H19B H 0.2832 0.8346 0.4023 0.067 Uiso 1 1 calc R . .
H19C H 0.3641 0.7776 0.4169 0.067 Uiso 1 1 calc R . .
C19A C -0.1464(4) 1.0480(2) 0.49957(18) 0.0513(10) Uani 1 1 d . . .
H19D H -0.1819 1.0046 0.4719 0.077 Uiso 1 1 calc R . .
H19E H -0.0557 1.0579 0.5017 0.077 Uiso 1 1 calc R . .
H19F H -0.1669 1.0927 0.4838 0.077 Uiso 1 1 calc R . .
C20 C 0.1074(3) 0.51731(19) 0.32527(19) 0.0416(9) Uani 1 1 d . . .
H20A H 0.0351 0.4900 0.3002 0.062 Uiso 1 1 calc R . .
H20B H 0.0934 0.5022 0.3684 0.062 Uiso 1 1 calc R . .
H20C H 0.1820 0.5051 0.3103 0.062 Uiso 1 1 calc R . .
C20A C -0.5194(3) 0.9709(2) 0.63786(19) 0.0412(9) Uani 1 1 d . . .
H20D H -0.5485 1.0163 0.6358 0.062 Uiso 1 1 calc R . .
H20E H -0.5408 0.9470 0.6780 0.062 Uiso 1 1 calc R . .
H20F H -0.5596 0.9352 0.6049 0.062 Uiso 1 1 calc R . .
C21 C -0.1931(3) 0.54888(16) 0.11149(13) 0.0234(6) Uani 1 1 d . . .
H21A H -0.1029 0.5691 0.1033 0.028 Uiso 1 1 calc R . .
H21B H -0.2339 0.5211 0.0741 0.028 Uiso 1 1 calc R . .
C21A C -0.3004(3) 0.92802(17) 0.88474(14) 0.0251(6) Uani 1 1 d . . .
H21C H -0.2745 0.9827 0.8754 0.030 Uiso 1 1 calc R . .
H21D H -0.3167 0.9227 0.9295 0.030 Uiso 1 1 calc R . .
C22 C -0.2119(3) 0.49533(16) 0.16468(14) 0.0220(6) Uani 1 1 d . . .
C22A C -0.4187(3) 0.88940(16) 0.84905(14) 0.0216(6) Uani 1 1 d . . .
C23 C -0.2105(3) 0.42107(17) 0.15571(16) 0.0304(7) Uani 1 1 d . . .
H23 H -0.2007 0.4026 0.1155 0.037 Uiso 1 1 calc R . .
C23A C -0.5339(3) 0.89557(17) 0.86764(15) 0.0276(7) Uani 1 1 d . . .
H23A H -0.5418 0.9208 0.9052 0.033 Uiso 1 1 calc R . .
C24 C -0.2236(3) 0.37429(18) 0.20583(18) 0.0359(8) Uani 1 1 d . . .
H24 H -0.2196 0.3237 0.2007 0.043 Uiso 1 1 calc R . .
C24A C -0.6368(3) 0.86440(17) 0.83049(15) 0.0293(7) Uani 1 1 d . . .
H24A H -0.7155 0.8709 0.8409 0.035 Uiso 1 1 calc R . .
C25 C -0.2426(3) 0.40134(17) 0.26352(16) 0.0310(7) Uani 1 1 d . . .
H25 H -0.2526 0.3694 0.2983 0.037 Uiso 1 1 calc R . .
C25A C -0.6250(3) 0.82371(17) 0.77811(14) 0.0250(6) Uani 1 1 d . . .
H25A H -0.6953 0.8020 0.7523 0.030 Uiso 1 1 calc R . .
C26 C -0.2470(3) 0.47548(16) 0.27036(14) 0.0238(6) Uani 1 1 d . . .
C26A C -0.5090(3) 0.81482(15) 0.76350(13) 0.0210(6) Uani 1 1 d . . .
C27 C -0.2801(3) 0.50413(16) 0.33018(14) 0.0250(6) Uani 1 1 d . . .
C27A C -0.4934(3) 0.76200(16) 0.71389(14) 0.0217(6) Uani 1 1 d . . .
C28 C -0.3775(3) 0.53754(16) 0.33243(15) 0.0261(7) Uani 1 1 d . . .
H28 H -0.4183 0.5445 0.2953 0.031 Uiso 1 1 calc R . .
C28A C -0.4293(3) 0.70922(16) 0.72792(15) 0.0245(6) Uani 1 1 d . . .
H28A H -0.3958 0.7086 0.7682 0.029 Uiso 1 1 calc R . .
C29 C -0.4153(3) 0.56077(18) 0.38838(16) 0.0331(8) Uani 1 1 d . . .
C29A C -0.4140(3) 0.65766(17) 0.68347(16) 0.0310(7) Uani 1 1 d . . .
C30 C -0.3509(3) 0.5513(2) 0.44178(17) 0.0414(9) Uani 1 1 d . . .
H30 H -0.3748 0.5679 0.4802 0.050 Uiso 1 1 calc R . .
C30A C -0.4657(3) 0.65971(19) 0.62506(16) 0.0357(8) Uani 1 1 d . . .
H30A H -0.4550 0.6251 0.5942 0.043 Uiso 1 1 calc R . .
C31 C -0.2534(3) 0.5188(2) 0.44064(16) 0.0412(9) Uani 1 1 d . . .
C31A C -0.5319(3) 0.7104(2) 0.61048(15) 0.0349(8) Uani 1 1 d . . .
C32 C -0.2198(3) 0.49375(19) 0.38436(16) 0.0338(8) Uani 1 1 d . . .
H32 H -0.1554 0.4695 0.3828 0.041 Uiso 1 1 calc R . .
C32A C -0.5463(3) 0.76149(17) 0.65568(14) 0.0266(7) Uani 1 1 d . . .
H32A H -0.5926 0.7962 0.6467 0.032 Uiso 1 1 calc R . .
C33 C -0.5242(3) 0.5939(2) 0.39128(19) 0.0439(9) Uani 1 1 d . . .
H33A H -0.4934 0.6486 0.3991 0.066 Uiso 1 1 calc R . .
H33B H -0.5797 0.5701 0.4246 0.066 Uiso 1 1 calc R . .
H33C H -0.5700 0.5844 0.3520 0.066 Uiso 1 1 calc R . .
C33A C -0.3418(3) 0.6020(2) 0.6980(2) 0.0456(10) Uani 1 1 d . . .
H33D H -0.3773 0.5548 0.6745 0.068 Uiso 1 1 calc R . .
H33E H -0.3469 0.5913 0.7422 0.068 Uiso 1 1 calc R . .
H33F H -0.2544 0.6236 0.6866 0.068 Uiso 1 1 calc R . .
C34 C -0.1845(4) 0.5101(3) 0.4990(2) 0.0636(13) Uani 1 1 d . . .
H34A H -0.1078 0.5520 0.5029 0.095 Uiso 1 1 calc R . .
H34B H -0.1635 0.4619 0.4974 0.095 Uiso 1 1 calc R . .
H34C H -0.2375 0.5107 0.5347 0.095 Uiso 1 1 calc R . .
C34A C -0.5882(4) 0.7110(3) 0.54699(17) 0.0532(11) Uani 1 1 d . . .
H34D H -0.6683 0.7224 0.5506 0.080 Uiso 1 1 calc R . .
H34E H -0.6011 0.6613 0.5271 0.080 Uiso 1 1 calc R . .
H34F H -0.5315 0.7498 0.5221 0.080 Uiso 1 1 calc R . .
C35 C -0.1265(3) 0.70086(17) 0.35924(15) 0.0263(7) Uani 1 1 d . . .
C35A C -0.2158(3) 0.83871(17) 0.62640(15) 0.0255(6) Uani 1 1 d . . .
C36 C -0.0871(3) 0.7225(2) 0.42263(15) 0.0382(8) Uani 1 1 d . . .
H36A H -0.0471 0.6861 0.4396 0.057 Uiso 1 1 calc R . .
H36B H -0.1600 0.7227 0.4474 0.057 Uiso 1 1 calc R . .
H36C H -0.0278 0.7732 0.4235 0.057 Uiso 1 1 calc R . .
C36A C -0.2194(4) 0.8221(2) 0.56088(15) 0.0444(9) Uani 1 1 d . . .
H36D H -0.2930 0.8323 0.5423 0.067 Uiso 1 1 calc R . .
H36E H -0.2236 0.7687 0.5543 0.067 Uiso 1 1 calc R . .
H36F H -0.1439 0.8541 0.5417 0.067 Uiso 1 1 calc R . .
C37 C 0.1758(4) 0.5219(2) 1.10362(18) 0.0460(9) Uani 1 1 d . . .
C38 C 0.2502(4) 0.4790(2) 1.0745(2) 0.0522(10) Uani 1 1 d . . .
H38A H 0.3113 0.5122 1.0475 0.078 Uiso 1 1 calc R . .
H38B H 0.1959 0.4373 1.0500 0.078 Uiso 1 1 calc R . .
H38C H 0.2938 0.4585 1.1062 0.078 Uiso 1 1 calc R . .
C39 C 0.1197(5) 0.6634(3) 0.99632(19) 0.0522(11) Uani 1 1 d . . .
C40 C 0.2443(4) 0.7160(3) 1.0082(3) 0.0784(16) Uani 1 1 d . . .
H40A H 0.2498 0.7647 0.9889 0.118 Uiso 1 1 calc R . .
H40B H 0.3079 0.6947 0.9909 0.118 Uiso 1 1 calc R . .
H40C H 0.2581 0.7237 1.0528 0.118 Uiso 1 1 calc R . .
C41 C 0.3905(4) 1.1623(2) 0.9252(2) 0.0452(9) Uani 1 1 d . . .
C42 C 0.4760(4) 1.1365(3) 0.9620(2) 0.0540(11) Uani 1 1 d . . .
H42A H 0.4399 1.0827 0.9711 0.081 Uiso 1 1 calc R . .
H42B H 0.4928 1.1658 1.0008 0.081 Uiso 1 1 calc R . .
H42C H 0.5541 1.1432 0.9396 0.081 Uiso 1 1 calc R . .
C43 C 0.4861(4) 1.0646(2) 0.80506(19) 0.0417(9) Uani 1 1 d . . .
C44 C 0.3597(4) 1.0529(3) 0.7838(2) 0.0570(11) Uani 1 1 d . . .
H44A H 0.3224 0.9991 0.7739 0.085 Uiso 1 1 calc R . .
H44B H 0.3594 1.0829 0.7469 0.085 Uiso 1 1 calc R . .
H44C H 0.3113 1.0686 0.8162 0.085 Uiso 1 1 calc R . .
C45 C 0.1223(4) 0.9100(3) 0.7129(2) 0.0678(14) Uani 1 1 d . . .
C46 C 0.1306(4) 0.9328(3) 0.6557(2) 0.0656(13) Uani 1 1 d . . .
H46A H 0.0474 0.9306 0.6398 0.098 Uiso 1 1 calc R . .
H46B H 0.1662 0.8997 0.6304 0.098 Uiso 1 1 calc R . .
H46C H 0.1845 0.9849 0.6539 0.098 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N5 110.82(10) . . ?
N4 Zn1 N1 112.24(9) . . ?
N5 Zn1 N1 96.46(10) . . ?
N4 Zn1 N3 116.55(9) . . ?
N5 Zn1 N3 97.68(9) . . ?
N1 Zn1 N3 119.44(9) . . ?
N4 Zn1 N2 79.63(9) . . ?
N5 Zn1 N2 169.53(9) . . ?
N1 Zn1 N2 78.37(9) . . ?
N3 Zn1 N2 77.40(9) . . ?
N5A Zn2 N1A 95.84(10) . . ?
N5A Zn2 N4A 109.71(10) . . ?
N1A Zn2 N4A 112.04(10) . . ?
N5A Zn2 N3A 99.09(10) . . ?
N1A Zn2 N3A 121.00(9) . . ?
N4A Zn2 N3A 115.48(9) . . ?
N5A Zn2 N2A 171.10(10) . . ?
N1A Zn2 N2A 79.15(9) . . ?
N4A Zn2 N2A 79.09(9) . . ?
N3A Zn2 N2A 77.60(9) . . ?
O2' Cl1 O4 160.7(10) . . ?
O2' Cl1 O3' 121.9(11) . . ?
O4 Cl1 O3' 64.1(8) . . ?
O2' Cl1 O1' 114.7(10) . . ?
O4 Cl1 O1' 71.3(7) . . ?
O3' Cl1 O1' 117.8(10) . . ?
O2' Cl1 O2 52.3(8) . . ?
O4 Cl1 O2 109.0(4) . . ?
O3' Cl1 O2 106.2(8) . . ?
O1' Cl1 O2 128.5(7) . . ?
O2' Cl1 O1 79.6(8) . . ?
O4 Cl1 O1 107.6(4) . . ?
O3' Cl1 O1 140.1(8) . . ?
O1' Cl1 O1 36.4(6) . . ?
O2 Cl1 O1 113.1(4) . . ?
O2' Cl1 O3 87.1(9) . . ?
O4 Cl1 O3 106.9(4) . . ?
O3' Cl1 O3 47.8(8) . . ?
O1' Cl1 O3 117.0(7) . . ?
O2 Cl1 O3 112.0(3) . . ?
O1 Cl1 O3 108.0(3) . . ?
O2' Cl1 O4' 108.0(13) . . ?
O4 Cl1 O4' 52.7(9) . . ?
O3' Cl1 O4' 95.2(11) . . ?
O1' Cl1 O4' 89.9(11) . . ?
O2 Cl1 O4' 59.5(9) . . ?
O1 Cl1 O4' 110.3(9) . . ?
O3 Cl1 O4' 140.7(8) . . ?
O4A' Cl1A O1A 117.3(13) . . ?
O4A' Cl1A O3A 80.5(12) . . ?
O1A Cl1A O3A 115.8(2) . . ?
O4A' Cl1A O2A 121.0(13) . . ?
O1A Cl1A O2A 109.71(18) . . ?
O3A Cl1A O2A 109.21(18) . . ?
O4A' Cl1A O4A 26.5(11) . . ?
O1A Cl1A O4A 106.4(2) . . ?
O3A Cl1A O4A 106.9(3) . . ?
O2A Cl1A O4A 108.5(2) . . ?
O4A' Cl1A O3A' 114.0(15) . . ?
O1A Cl1A O3A' 79.1(9) . . ?
O3A Cl1A O3A' 41.1(9) . . ?
O2A Cl1A O3A' 107.8(9) . . ?
O4A Cl1A O3A' 138.5(9) . . ?
O7' Cl2 O8 70.9(12) . . ?
O7' Cl2 O6 129.2(12) . . ?
O8 Cl2 O6 111.6(2) . . ?
O7' Cl2 O5 114.6(11) . . ?
O8 Cl2 O5 113.4(2) . . ?
O6 Cl2 O5 110.15(19) . . ?
O7' Cl2 O7 38.4(12) . . ?
O8 Cl2 O7 108.4(3) . . ?
O6 Cl2 O7 106.4(2) . . ?
O5 Cl2 O7 106.55(19) . . ?
O7' Cl2 O8' 104.6(14) . . ?
O8 Cl2 O8' 34.4(6) . . ?
O6 Cl2 O8' 95.5(6) . . ?
O5 Cl2 O8' 93.2(7) . . ?
O7 Cl2 O8' 142.7(7) . . ?
O7A Cl2A O6A 109.74(17) . . ?
O7A Cl2A O5A 109.74(17) . . ?
O6A Cl2A O5A 109.80(16) . . ?
O7A Cl2A O8A 109.05(19) . . ?
O6A Cl2A O8A 109.43(17) . . ?
O5A Cl2A O8A 109.06(17) . . ?
C5 N1 C1 119.6(3) . . ?
C5 N1 Zn1 114.84(19) . . ?
C1 N1 Zn1 125.6(2) . . ?
C1A N1A C5A 118.8(3) . . ?
C1A N1A Zn2 126.3(2) . . ?
C5A N1A Zn2 114.87(18) . . ?
C7 N2 C6 111.7(2) . . ?
C7 N2 C21 113.3(2) . . ?
C6 N2 C21 113.3(2) . . ?
C7 N2 Zn1 106.82(17) . . ?
C6 N2 Zn1 107.06(18) . . ?
C21 N2 Zn1 103.92(17) . . ?
C6A N2A C7A 111.6(2) . . ?
C6A N2A C21A 113.3(2) . . ?
C7A N2A C21A 113.9(2) . . ?
C6A N2A Zn2 106.61(17) . . ?
C7A N2A Zn2 105.95(18) . . ?
C21A N2A Zn2 104.68(17) . . ?
C8 N3 C12 118.6(2) . . ?
C8 N3 Zn1 112.53(18) . . ?
C12 N3 Zn1 127.04(19) . . ?
C8A N3A C12A 118.5(3) . . ?
C8A N3A Zn2 110.78(19) . . ?
C12A N3A Zn2 128.6(2) . . ?
C22 N4 C26 119.1(2) . . ?
C22 N4 Zn1 112.20(19) . . ?
C26 N4 Zn1 128.3(2) . . ?
C22A N4A C26A 119.3(2) . . ?
C22A N4A Zn2 112.57(19) . . ?
C26A N4A Zn2 127.18(19) . . ?
C35 N5 Zn1 171.3(2) . . ?
C35A N5A Zn2 175.8(3) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N1A C1A C2A 122.4(3) . . ?
N1A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C1A C2A C3A 118.5(3) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C2A C3A C4A 119.8(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3A C4A C5A 119.1(3) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 121.5(3) . . ?
N1A C5A C4A 121.4(3) . . ?
N1A C5A C6A 116.1(2) . . ?
C4A C5A C6A 122.6(3) . . ?
N2 C6 C5 109.8(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2A C6A C5A 110.0(2) . . ?
N2A C6A H6A1 109.7 . . ?
C5A C6A H6A1 109.7 . . ?
N2A C6A H6A2 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
N2 C7 C8 111.5(2) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2A C7A C8A 110.9(2) . . ?
N2A C7A H7A1 109.5 . . ?
C8A C7A H7A1 109.5 . . ?
N2A C7A H7A2 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 108.0 . . ?
N3 C8 C9 122.3(3) . . ?
N3 C8 C7 117.0(2) . . ?
C9 C8 C7 120.6(3) . . ?
N3A C8A C9A 122.3(3) . . ?
N3A C8A C7A 117.9(3) . . ?
C9A C8A C7A 119.7(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10A C9A C8A 118.6(3) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C9A C10A C11A 119.7(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10A C11A C12A 119.6(3) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
N3 C12 C11 120.8(3) . . ?
N3 C12 C13 118.7(2) . . ?
C11 C12 C13 120.4(3) . . ?
N3A C12A C11A 121.2(3) . . ?
N3A C12A C13A 118.4(3) . . ?
C11A C12A C13A 120.4(3) . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 C12 119.8(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14A C13A C18A 119.1(3) . . ?
C14A C13A C12A 120.0(3) . . ?
C18A C13A C12A 120.9(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C15A C14A C13A 121.0(3) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C19 120.9(3) . . ?
C16 C15 C19 121.2(3) . . ?
C14A C15A C16A 118.5(3) . . ?
C14A C15A C19A 120.4(3) . . ?
C16A C15A C19A 121.1(3) . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C17A C16A C15A 122.2(3) . . ?
C17A C16A H16A 118.9 . . ?
C15A C16A H16A 118.9 . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 C20 121.5(3) . . ?
C18 C17 C20 120.3(3) . . ?
C16A C17A C18A 118.6(3) . . ?
C16A C17A C20A 120.6(3) . . ?
C18A C17A C20A 120.8(3) . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17A C18A C13A 120.7(3) . . ?
C17A C18A H18A 119.6 . . ?
C13A C18A H18A 119.6 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15A C19A H19D 109.5 . . ?
C15A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C15A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 C22 111.0(2) . . ?
N2 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2A C21A C22A 111.1(2) . . ?
N2A C21A H21C 109.4 . . ?
C22A C21A H21C 109.4 . . ?
N2A C21A H21D 109.4 . . ?
C22A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
N4 C22 C23 121.6(3) . . ?
N4 C22 C21 117.7(2) . . ?
C23 C22 C21 120.7(3) . . ?
N4A C22A C23A 121.8(3) . . ?
N4A C22A C21A 116.7(2) . . ?
C23A C22A C21A 121.5(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C24A C23A C22A 118.7(3) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C23A C24A C25A 119.8(3) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C24A C25A C26A 119.3(3) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
N4 C26 C25 120.9(3) . . ?
N4 C26 C27 117.9(3) . . ?
C25 C26 C27 121.0(3) . . ?
N4A C26A C25A 120.7(3) . . ?
N4A C26A C27A 117.1(2) . . ?
C25A C26A C27A 122.0(3) . . ?
C32 C27 C28 120.0(3) . . ?
C32 C27 C26 120.4(3) . . ?
C28 C27 C26 119.5(3) . . ?
C32A C27A C28A 119.9(3) . . ?
C32A C27A C26A 121.6(3) . . ?
C28A C27A C26A 118.3(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29A C28A C27A 120.6(3) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28 C29 C30 118.0(3) . . ?
C28 C29 C33 120.8(3) . . ?
C30 C29 C33 121.3(3) . . ?
C28A C29A C30A 118.1(3) . . ?
C28A C29A C33A 120.7(3) . . ?
C30A C29A C33A 121.2(3) . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C31A C30A C29A 122.3(3) . . ?
C31A C30A H30A 118.8 . . ?
C29A C30A H30A 118.8 . . ?
C30 C31 C32 118.6(3) . . ?
C30 C31 C34 121.2(4) . . ?
C32 C31 C34 120.2(4) . . ?
C30A C31A C32A 118.7(3) . . ?
C30A C31A C34A 121.4(3) . . ?
C32A C31A C34A 119.9(3) . . ?
C31 C32 C27 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C27A C32A C31A 120.3(3) . . ?
C27A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29A C33A H33D 109.5 . . ?
C29A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C29A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N5 C35 C36 179.4(3) . . ?
N5A C35A C36A 179.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N6 C37 C38 179.6(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 178.5(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 C42 178.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C44 178.0(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 C46 170.3(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 N4 2.064(2) . ?
Zn1 N5 2.073(3) . ?
Zn1 N1 2.090(2) . ?
Zn1 N3 2.113(2) . ?
Zn1 N2 2.177(2) . ?
Zn2 N5A 2.060(3) . ?
Zn2 N1A 2.072(2) . ?
Zn2 N4A 2.076(2) . ?
Zn2 N3A 2.144(2) . ?
Zn2 N2A 2.156(2) . ?
Cl1 O2' 1.305(18) . ?
Cl1 O4 1.366(4) . ?
Cl1 O3' 1.375(17) . ?
Cl1 O1' 1.399(16) . ?
Cl1 O2 1.414(5) . ?
Cl1 O1 1.426(4) . ?
Cl1 O3 1.445(4) . ?
Cl1 O4' 1.63(2) . ?
Cl1A O4A' 1.32(3) . ?
Cl1A O1A 1.408(3) . ?
Cl1A O3A 1.414(3) . ?
Cl1A O2A 1.427(2) . ?
Cl1A O4A 1.455(4) . ?
Cl1A O3A' 1.56(2) . ?
Cl2 O7' 1.34(3) . ?
Cl2 O8 1.402(4) . ?
Cl2 O6 1.420(3) . ?
Cl2 O5 1.422(3) . ?
Cl2 O7 1.466(4) . ?
Cl2 O8' 1.628(18) . ?
Cl2A O7A 1.432(3) . ?
Cl2A O6A 1.433(2) . ?
Cl2A O5A 1.437(2) . ?
Cl2A O8A 1.438(3) . ?
N1 C5 1.341(4) . ?
N1 C1 1.349(4) . ?
N1A C1A 1.347(4) . ?
N1A C5A 1.351(4) . ?
N2 C7 1.466(4) . ?
N2 C6 1.468(4) . ?
N2 C21 1.469(3) . ?
N2A C6A 1.469(4) . ?
N2A C7A 1.470(4) . ?
N2A C21A 1.471(3) . ?
N3 C8 1.354(4) . ?
N3 C12 1.365(4) . ?
N3A C8A 1.351(4) . ?
N3A C12A 1.355(4) . ?
N4 C22 1.359(4) . ?
N4 C26 1.360(4) . ?
N4A C22A 1.352(4) . ?
N4A C26A 1.360(4) . ?
N5 C35 1.133(4) . ?
N5A C35A 1.132(4) . ?
N6 C37 1.127(5) . ?
N7 C39 1.113(6) . ?
N8 C41 1.141(5) . ?
N9 C43 1.134(5) . ?
N10 C45 1.171(6) . ?
C1 C2 1.385(5) . ?
C1 H1 0.9500 . ?
C1A C2A 1.374(4) . ?
C1A H1A 0.9500 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C2A C3A 1.377(5) . ?
C2A H2A 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C3A C4A 1.379(5) . ?
C3A H3A 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C4A C5A 1.380(4) . ?
C4A H4A 0.9500 . ?
C5 C6 1.509(4) . ?
C5A C6A 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 C8 1.511(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7A C8A 1.505(4) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8 C9 1.382(4) . ?
C8A C9A 1.395(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C9A C10A 1.368(5) . ?
C9A H9A 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C10A C11A 1.380(5) . ?
C10A H10A 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C11A C12A 1.390(4) . ?
C11A H11A 0.9500 . ?
C12 C13 1.475(4) . ?
C12A C13A 1.481(4) . ?
C13 C18 1.392(4) . ?
C13 C14 1.397(4) . ?
C13A C14A 1.397(4) . ?
C13A C18A 1.398(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C14A C15A 1.390(5) . ?
C14A H14A 0.9500 . ?
C15 C16 1.393(4) . ?
C15 C19 1.505(5) . ?
C15A C16A 1.390(5) . ?
C15A C19A 1.509(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C16A C17A 1.385(5) . ?
C16A H16A 0.9500 . ?
C17 C18 1.394(4) . ?
C17 C20 1.507(4) . ?
C17A C18A 1.394(4) . ?
C17A C20A 1.508(5) . ?
C18 H18 0.9500 . ?
C18A H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A C22A 1.515(4) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 C23 1.383(4) . ?
C22A C23A 1.387(4) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C23A C24A 1.380(5) . ?
C23A H23A 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C24A C25A 1.380(4) . ?
C24A H24A 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C25A C26A 1.391(4) . ?
C25A H25A 0.9500 . ?
C26 C27 1.483(4) . ?
C26A C27A 1.485(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.395(4) . ?
C27A C32A 1.390(4) . ?
C27A C28A 1.397(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C28A C29A 1.389(4) . ?
C28A H28A 0.9500 . ?
C29 C30 1.399(5) . ?
C29 C33 1.509(5) . ?
C29A C30A 1.394(5) . ?
C29A C33A 1.509(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C30A C31A 1.384(5) . ?
C30A H30A 0.9500 . ?
C31 C32 1.391(5) . ?
C31 C34 1.512(5) . ?
C31A C32A 1.392(4) . ?
C31A C34A 1.512(5) . ?
C32 H32 0.9500 . ?
C32A H32A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 C36 1.456(5) . ?
C35A C36A 1.448(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.443(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.474(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.427(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.440(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.310(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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
N4 Zn1 N1 C5 -57.8(2) . . . . ?
N5 Zn1 N1 C5 -173.5(2) . . . . ?
N3 Zn1 N1 C5 83.9(2) . . . . ?
N2 Zn1 N1 C5 15.8(2) . . . . ?
N4 Zn1 N1 C1 121.1(2) . . . . ?
N5 Zn1 N1 C1 5.5(3) . . . . ?
N3 Zn1 N1 C1 -97.1(3) . . . . ?
N2 Zn1 N1 C1 -165.3(3) . . . . ?
N5A Zn2 N1A C1A 8.5(3) . . . . ?
N4A Zn2 N1A C1A 122.5(3) . . . . ?
N3A Zn2 N1A C1A -95.8(3) . . . . ?
N2A Zn2 N1A C1A -164.1(3) . . . . ?
N5A Zn2 N1A C5A -172.3(2) . . . . ?
N4A Zn2 N1A C5A -58.3(2) . . . . ?
N3A Zn2 N1A C5A 83.4(2) . . . . ?
N2A Zn2 N1A C5A 15.2(2) . . . . ?
N4 Zn1 N2 C7 -153.95(19) . . . . ?
N5 Zn1 N2 C7 29.3(6) . . . . ?
N1 Zn1 N2 C7 90.56(18) . . . . ?
N3 Zn1 N2 C7 -33.52(17) . . . . ?
N4 Zn1 N2 C6 86.26(18) . . . . ?
N5 Zn1 N2 C6 -90.4(5) . . . . ?
N1 Zn1 N2 C6 -29.24(17) . . . . ?
N3 Zn1 N2 C6 -153.31(19) . . . . ?
N4 Zn1 N2 C21 -33.85(17) . . . . ?
N5 Zn1 N2 C21 149.4(5) . . . . ?
N1 Zn1 N2 C21 -149.35(19) . . . . ?
N3 Zn1 N2 C21 86.58(18) . . . . ?
N5A Zn2 N2A C6A -85.8(6) . . . . ?
N1A Zn2 N2A C6A -29.48(18) . . . . ?
N4A Zn2 N2A C6A 85.74(18) . . . . ?
N3A Zn2 N2A C6A -154.86(19) . . . . ?
N5A Zn2 N2A C7A 33.2(7) . . . . ?
N1A Zn2 N2A C7A 89.57(18) . . . . ?
N4A Zn2 N2A C7A -155.22(18) . . . . ?
N3A Zn2 N2A C7A -35.82(17) . . . . ?
N5A Zn2 N2A C21A 153.9(6) . . . . ?
N1A Zn2 N2A C21A -149.77(19) . . . . ?
N4A Zn2 N2A C21A -34.56(18) . . . . ?
N3A Zn2 N2A C21A 84.85(18) . . . . ?
N4 Zn1 N3 C8 99.88(19) . . . . ?
N5 Zn1 N3 C8 -142.20(18) . . . . ?
N1 Zn1 N3 C8 -40.3(2) . . . . ?
N2 Zn1 N3 C8 28.41(18) . . . . ?
N4 Zn1 N3 C12 -96.1(2) . . . . ?
N5 Zn1 N3 C12 21.9(2) . . . . ?
N1 Zn1 N3 C12 123.8(2) . . . . ?
N2 Zn1 N3 C12 -167.5(2) . . . . ?
N5A Zn2 N3A C8A -143.58(19) . . . . ?
N1A Zn2 N3A C8A -41.1(2) . . . . ?
N4A Zn2 N3A C8A 99.39(19) . . . . ?
N2A Zn2 N3A C8A 28.01(18) . . . . ?
N5A Zn2 N3A C12A 19.5(2) . . . . ?
N1A Zn2 N3A C12A 122.0(2) . . . . ?
N4A Zn2 N3A C12A -97.5(2) . . . . ?
N2A Zn2 N3A C12A -168.9(2) . . . . ?
N5 Zn1 N4 C22 -157.22(18) . . . . ?
N1 Zn1 N4 C22 96.2(2) . . . . ?
N3 Zn1 N4 C22 -46.7(2) . . . . ?
N2 Zn1 N4 C22 23.42(19) . . . . ?
N5 Zn1 N4 C26 15.1(3) . . . . ?
N1 Zn1 N4 C26 -91.5(2) . . . . ?
N3 Zn1 N4 C26 125.6(2) . . . . ?
N2 Zn1 N4 C26 -164.3(2) . . . . ?
N5A Zn2 N4A C22A -155.59(19) . . . . ?
N1A Zn2 N4A C22A 99.2(2) . . . . ?
N3A Zn2 N4A C22A -44.7(2) . . . . ?
N2A Zn2 N4A C22A 25.79(19) . . . . ?
N5A Zn2 N4A C26A 12.8(2) . . . . ?
N1A Zn2 N4A C26A -92.4(2) . . . . ?
N3A Zn2 N4A C26A 123.7(2) . . . . ?
N2A Zn2 N4A C26A -165.8(2) . . . . ?
N4 Zn1 N5 C35 26.2(17) . . . . ?
N1 Zn1 N5 C35 143.0(17) . . . . ?
N3 Zn1 N5 C35 -96.0(17) . . . . ?
N2 Zn1 N5 C35 -157.2(15) . . . . ?
N1A Zn2 N5A C35A 101(3) . . . . ?
N4A Zn2 N5A C35A -15(3) . . . . ?
N3A Zn2 N5A C35A -137(3) . . . . ?
N2A Zn2 N5A C35A 156(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
Zn1 N1 C1 C2 -178.2(3) . . . . ?
C5A N1A C1A C2A 0.3(5) . . . . ?
Zn2 N1A C1A C2A 179.5(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1A C1A C2A C3A -0.9(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C1A C2A C3A C4A 0.5(5) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C2A C3A C4A C5A 0.3(5) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
Zn1 N1 C5 C4 179.1(2) . . . . ?
C1 N1 C5 C6 -177.6(3) . . . . ?
Zn1 N1 C5 C6 1.4(3) . . . . ?
C3 C4 C5 N1 -1.3(5) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
C1A N1A C5A C4A 0.7(4) . . . . ?
Zn2 N1A C5A C4A -178.6(2) . . . . ?
C1A N1A C5A C6A -177.9(3) . . . . ?
Zn2 N1A C5A C6A 2.8(3) . . . . ?
C3A C4A C5A N1A -1.0(5) . . . . ?
C3A C4A C5A C6A 177.5(3) . . . . ?
C7 N2 C6 C5 -79.0(3) . . . . ?
C21 N2 C6 C5 151.5(2) . . . . ?
Zn1 N2 C6 C5 37.6(3) . . . . ?
N1 C5 C6 N2 -27.5(4) . . . . ?
C4 C5 C6 N2 154.9(3) . . . . ?
C7A N2A C6A C5A -76.7(3) . . . . ?
C21A N2A C6A C5A 153.2(2) . . . . ?
Zn2 N2A C6A C5A 38.6(3) . . . . ?
N1A C5A C6A N2A -29.1(4) . . . . ?
C4A C5A C6A N2A 152.4(3) . . . . ?
C6 N2 C7 C8 150.9(2) . . . . ?
C21 N2 C7 C8 -79.7(3) . . . . ?
Zn1 N2 C7 C8 34.2(3) . . . . ?
C6A N2A C7A C8A 154.3(2) . . . . ?
C21A N2A C7A C8A -75.8(3) . . . . ?
Zn2 N2A C7A C8A 38.7(2) . . . . ?
C12 N3 C8 C9 -4.0(4) . . . . ?
Zn1 N3 C8 C9 161.5(2) . . . . ?
C12 N3 C8 C7 176.9(2) . . . . ?
Zn1 N3 C8 C7 -17.5(3) . . . . ?
N2 C7 C8 N3 -12.4(3) . . . . ?
N2 C7 C8 C9 168.5(3) . . . . ?
C12A N3A C8A C9A -2.2(4) . . . . ?
Zn2 N3A C8A C9A 162.8(2) . . . . ?
C12A N3A C8A C7A -179.3(2) . . . . ?
Zn2 N3A C8A C7A -14.3(3) . . . . ?
N2A C7A C8A N3A -17.2(3) . . . . ?
N2A C7A C8A C9A 165.6(2) . . . . ?
N3 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
N3A C8A C9A C10A -1.9(4) . . . . ?
C7A C8A C9A C10A 175.1(3) . . . . ?
C8 C9 C10 C11 3.7(4) . . . . ?
C8A C9A C10A C11A 3.9(5) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C9A C10A C11A C12A -1.9(5) . . . . ?
C8 N3 C12 C11 5.9(4) . . . . ?
Zn1 N3 C12 C11 -157.4(2) . . . . ?
C8 N3 C12 C13 -169.8(2) . . . . ?
Zn1 N3 C12 C13 27.0(3) . . . . ?
C10 C11 C12 N3 -2.9(4) . . . . ?
C10 C11 C12 C13 172.7(3) . . . . ?
C8A N3A C12A C11A 4.3(4) . . . . ?
Zn2 N3A C12A C11A -157.6(2) . . . . ?
C8A N3A C12A C13A -173.4(2) . . . . ?
Zn2 N3A C12A C13A 24.7(4) . . . . ?
C10A C11A C12A N3A -2.3(4) . . . . ?
C10A C11A C12A C13A 175.3(3) . . . . ?
N3 C12 C13 C18 42.1(4) . . . . ?
C11 C12 C13 C18 -133.6(3) . . . . ?
N3 C12 C13 C14 -141.6(3) . . . . ?
C11 C12 C13 C14 42.7(4) . . . . ?
N3A C12A C13A C14A -140.5(3) . . . . ?
C11A C12A C13A C14A 41.8(4) . . . . ?
N3A C12A C13A C18A 42.0(4) . . . . ?
C11A C12A C13A C18A -135.7(3) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C12 C13 C14 C15 -177.5(3) . . . . ?
C18A C13A C14A C15A -1.3(4) . . . . ?
C12A C13A C14A C15A -178.9(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C19 -180.0(3) . . . . ?
C13A C14A C15A C16A 0.2(5) . . . . ?
C13A C14A C15A C19A 178.6(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C19 C15 C16 C17 -179.0(3) . . . . ?
C14A C15A C16A C17A 1.2(5) . . . . ?
C19A C15A C16A C17A -177.1(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 C20 176.0(3) . . . . ?
C15A C16A C17A C18A -1.6(5) . . . . ?
C15A C16A C17A C20A 176.1(3) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C12 C13 C18 C17 176.7(3) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C20 C17 C18 C13 -176.2(3) . . . . ?
C16A C17A C18A C13A 0.4(4) . . . . ?
C20A C17A C18A C13A -177.2(3) . . . . ?
C14A C13A C18A C17A 1.0(4) . . . . ?
C12A C13A C18A C17A 178.6(3) . . . . ?
C7 N2 C21 C22 154.5(2) . . . . ?
C6 N2 C21 C22 -76.9(3) . . . . ?
Zn1 N2 C21 C22 38.9(3) . . . . ?
C6A N2A C21A C22A -77.4(3) . . . . ?
C7A N2A C21A C22A 153.6(2) . . . . ?
Zn2 N2A C21A C22A 38.4(3) . . . . ?
C26 N4 C22 C23 -1.4(4) . . . . ?
Zn1 N4 C22 C23 171.7(2) . . . . ?
C26 N4 C22 C21 179.3(3) . . . . ?
Zn1 N4 C22 C21 -7.6(3) . . . . ?
N2 C21 C22 N4 -23.2(4) . . . . ?
N2 C21 C22 C23 157.5(3) . . . . ?
C26A N4A C22A C23A -2.6(4) . . . . ?
Zn2 N4A C22A C23A 166.8(2) . . . . ?
C26A N4A C22A C21A 179.6(2) . . . . ?
Zn2 N4A C22A C21A -11.0(3) . . . . ?
N2A C21A C22A N4A -20.1(4) . . . . ?
N2A C21A C22A C23A 162.1(3) . . . . ?
N4 C22 C23 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 177.7(3) . . . . ?
N4A C22A C23A C24A -3.0(5) . . . . ?
C21A C22A C23A C24A 174.7(3) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
C22A C23A C24A C25A 4.2(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C23A C24A C25A C26A -0.1(4) . . . . ?
C22 N4 C26 C25 3.4(4) . . . . ?
Zn1 N4 C26 C25 -168.5(2) . . . . ?
C22 N4 C26 C27 -172.7(3) . . . . ?
Zn1 N4 C26 C27 15.4(4) . . . . ?
C24 C25 C26 N4 -2.4(5) . . . . ?
C24 C25 C26 C27 173.6(3) . . . . ?
C22A N4A C26A C25A 6.9(4) . . . . ?
Zn2 N4A C26A C25A -160.8(2) . . . . ?
C22A N4A C26A C27A -169.0(3) . . . . ?
Zn2 N4A C26A C27A 23.3(3) . . . . ?
C24A C25A C26A N4A -5.6(4) . . . . ?
C24A C25A C26A C27A 170.1(3) . . . . ?
N4 C26 C27 C32 -133.4(3) . . . . ?
C25 C26 C27 C32 50.5(4) . . . . ?
N4 C26 C27 C28 50.5(4) . . . . ?
C25 C26 C27 C28 -125.6(3) . . . . ?
N4A C26A C27A C32A -135.5(3) . . . . ?
C25A C26A C27A C32A 48.6(4) . . . . ?
N4A C26A C27A C28A 47.9(4) . . . . ?
C25A C26A C27A C28A -127.9(3) . . . . ?
C32 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C29 176.1(3) . . . . ?
C32A C27A C28A C29A 2.3(4) . . . . ?
C26A C27A C28A C29A 178.9(3) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C27 C28 C29 C33 -177.4(3) . . . . ?
C27A C28A C29A C30A -0.8(5) . . . . ?
C27A C28A C29A C33A 178.3(3) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C33 C29 C30 C31 177.8(3) . . . . ?
C28A C29A C30A C31A -0.7(5) . . . . ?
C33A C29A C30A C31A -179.8(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C29 C30 C31 C34 179.3(4) . . . . ?
C29A C30A C31A C32A 0.6(5) . . . . ?
C29A C30A C31A C34A -179.4(3) . . . . ?
C30 C31 C32 C27 2.5(5) . . . . ?
C34 C31 C32 C27 -177.7(3) . . . . ?
C28 C27 C32 C31 -2.1(5) . . . . ?
C26 C27 C32 C31 -178.2(3) . . . . ?
C28A C27A C32A C31A -2.4(5) . . . . ?
C26A C27A C32A C31A -178.8(3) . . . . ?
C30A C31A C32A C27A 1.0(5) . . . . ?
C34A C31A C32A C27A -179.1(3) . . . . ?
Zn1 N5 C35 C36 33(45) . . . . ?
Zn2 N5A C35A C36A 125(100) . . . . ?
