#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315897.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_4315897
loop_
_publ_author_name
'Jue-Chao Jiang'
'Zhao-Lian Chu'
'Wei Huang'
'Gang Wang'
'Xiao-Zeng You'
_publ_section_title
;
 Dinuclear Cadmium(II), Zinc(II), and Manganese(II), Trinuclear
 Nickel(II), and Pentanuclear Copper(II) Complexes with Novel Macrocyclic
 and Acyclic Schiff-Base Ligands Having Enantiopure or Racemic Camphoric
 Diamine Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5897
_journal_page_last               5911
_journal_paper_doi               10.1021/ic100349d
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H36 Cl4 N4 O2 Zn2, C2 H3 N'
_chemical_formula_sum            'C34 H39 Cl4 N5 O2 Zn2'
_chemical_formula_weight         822.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2423(11)
_cell_length_b                   15.7444(16)
_cell_length_c                   20.618(2)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.573
_cell_measurement_theta_min      2.228
_cell_volume                     3649.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area detector'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18653
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0405
_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)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                4034
_reflns_number_total             6426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100349d_si_002_07.cif
_cod_data_source_block           7
_cod_database_code               4315897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.40007(5) 0.28043(4) 0.17704(3) 0.03814(16) Uani 1 1 d . . .
Zn2 Zn 0.11248(5) 0.31029(4) 0.20396(3) 0.03998(17) Uani 1 1 d . . .
C1 C 0.2663(4) 0.1861(3) 0.2810(2) 0.0345(13) Uani 1 1 d . . .
C2 C 0.3555(4) 0.1217(3) 0.2807(2) 0.0336(13) Uani 1 1 d . . .
C3 C 0.3629(4) 0.0645(3) 0.3323(3) 0.0448(14) Uani 1 1 d . . .
H3 H 0.4191 0.0212 0.3310 0.054 Uiso 1 1 calc R . .
C4 C 0.2892(5) 0.0710(3) 0.3845(3) 0.0456(15) Uani 1 1 d . . .
C5 C 0.2020(5) 0.1311(3) 0.3853(3) 0.0424(14) Uani 1 1 d . . .
H5 H 0.1513 0.1343 0.4208 0.051 Uiso 1 1 calc R . .
C6 C 0.1868(4) 0.1878(3) 0.3341(2) 0.0359(13) Uani 1 1 d . . .
C7 C 0.4368(4) 0.1059(3) 0.2274(3) 0.0417(15) Uani 1 1 d . . .
H7 H 0.4736 0.0530 0.2276 0.050 Uiso 1 1 calc R . .
C8 C 0.0864(4) 0.2443(3) 0.3413(3) 0.0415(14) Uani 1 1 d . . .
H8 H 0.0493 0.2429 0.3816 0.050 Uiso 1 1 calc R . .
C9 C 0.5549(5) 0.1245(4) 0.1299(3) 0.0563(18) Uani 1 1 d . . .
C10 C 0.5082(6) 0.1497(4) 0.0625(3) 0.0645(19) Uani 1 1 d . . .
C11 C 0.5462(5) 0.2403(4) 0.0543(3) 0.0593(18) Uani 1 1 d . . .
H11 H 0.5568 0.2535 0.0082 0.071 Uiso 1 1 calc R . .
C12 C 0.6656(5) 0.2491(5) 0.0906(3) 0.0857(17) Uani 1 1 d . . .
H12A H 0.7318 0.2417 0.0610 0.103 Uiso 1 1 calc R . .
H12B H 0.6719 0.3047 0.1107 0.103 Uiso 1 1 calc R . .
C13 C 0.6658(5) 0.1811(4) 0.1409(3) 0.0857(17) Uani 1 1 d . . .
H13A H 0.6632 0.2062 0.1838 0.103 Uiso 1 1 calc R . .
H13B H 0.7376 0.1473 0.1373 0.103 Uiso 1 1 calc R . .
C14 C 0.5843(7) 0.0315(4) 0.1371(3) 0.102(3) Uani 1 1 d . . .
H14A H 0.6136 0.0210 0.1801 0.152 Uiso 1 1 calc R . .
H14B H 0.6440 0.0160 0.1060 0.152 Uiso 1 1 calc R . .
H14C H 0.5140 -0.0018 0.1299 0.152 Uiso 1 1 calc R . .
C15 C 0.3784(6) 0.1325(4) 0.0537(3) 0.078(2) Uani 1 1 d . . .
H15A H 0.3335 0.1668 0.0833 0.116 Uiso 1 1 calc R . .
H15B H 0.3627 0.0736 0.0620 0.116 Uiso 1 1 calc R . .
H15C H 0.3557 0.1460 0.0100 0.116 Uiso 1 1 calc R . .
C16 C 0.5749(7) 0.0984(4) 0.0093(3) 0.114(3) Uani 1 1 d . . .
H16A H 0.5566 0.0392 0.0138 0.171 Uiso 1 1 calc R . .
H16B H 0.6591 0.1067 0.0141 0.171 Uiso 1 1 calc R . .
H16C H 0.5503 0.1178 -0.0327 0.171 Uiso 1 1 calc R . .
C17 C 0.2684(5) 0.4268(3) 0.1160(3) 0.0377(14) Uani 1 1 d . . .
C18 C 0.3586(5) 0.4347(4) 0.0689(3) 0.0433(15) Uani 1 1 d . . .
C19 C 0.3684(6) 0.5101(4) 0.0330(3) 0.0591(18) Uani 1 1 d . . .
H19 H 0.4270 0.5146 0.0013 0.071 Uiso 1 1 calc R . .
C20 C 0.2939(6) 0.5762(4) 0.0435(3) 0.072(2) Uani 1 1 d . . .
C21 C 0.2038(6) 0.5688(4) 0.0873(3) 0.068(2) Uani 1 1 d . . .
H21 H 0.1505 0.6135 0.0925 0.082 Uiso 1 1 calc R . .
C22 C 0.1903(5) 0.4963(4) 0.1240(3) 0.0451(15) Uani 1 1 d . . .
C23 C 0.4382(5) 0.3669(4) 0.0510(3) 0.0455(15) Uani 1 1 d . . .
H23 H 0.4770 0.3725 0.0114 0.055 Uiso 1 1 calc R . .
C24 C 0.0872(5) 0.4953(3) 0.1662(3) 0.0503(15) Uani 1 1 d . . .
H24 H 0.0458 0.5462 0.1696 0.060 Uiso 1 1 calc R . .
C25 C -0.0719(4) 0.3424(3) 0.3190(3) 0.0465(15) Uani 1 1 d . . .
C26 C -0.0517(5) 0.4396(3) 0.3088(3) 0.0472(16) Uani 1 1 d . . .
C27 C -0.0664(4) 0.4510(4) 0.2345(3) 0.0486(16) Uani 1 1 d . . .
H27 H -0.0938 0.5087 0.2248 0.058 Uiso 1 1 calc R . .
C28 C -0.1616(5) 0.3863(4) 0.2143(3) 0.0642(19) Uani 1 1 d . . .
H28A H -0.1413 0.3609 0.1729 0.077 Uiso 1 1 calc R . .
H28B H -0.2385 0.4138 0.2103 0.077 Uiso 1 1 calc R . .
C29 C -0.1654(5) 0.3179(4) 0.2679(3) 0.0649(19) Uani 1 1 d . . .
H29A H -0.2439 0.3157 0.2873 0.078 Uiso 1 1 calc R . .
H29B H -0.1474 0.2625 0.2497 0.078 Uiso 1 1 calc R . .
C30 C -0.1167(5) 0.3215(4) 0.3877(3) 0.076(2) Uani 1 1 d . . .
H30A H -0.1364 0.2623 0.3902 0.114 Uiso 1 1 calc R . .
H30B H -0.1861 0.3549 0.3970 0.114 Uiso 1 1 calc R . .
H30C H -0.0556 0.3344 0.4187 0.114 Uiso 1 1 calc R . .
C31 C -0.1540(5) 0.4917(4) 0.3400(3) 0.074(2) Uani 1 1 d . . .
H31A H -0.2291 0.4691 0.3261 0.112 Uiso 1 1 calc R . .
H31B H -0.1478 0.5500 0.3268 0.112 Uiso 1 1 calc R . .
H31C H -0.1484 0.4881 0.3864 0.112 Uiso 1 1 calc R . .
C32 C 0.0657(5) 0.4723(4) 0.3357(3) 0.0677(19) Uani 1 1 d . . .
H32A H 0.0713 0.4584 0.3809 0.102 Uiso 1 1 calc R . .
H32B H 0.0694 0.5329 0.3305 0.102 Uiso 1 1 calc R . .
H32C H 0.1304 0.4464 0.3126 0.102 Uiso 1 1 calc R . .
C33 C 0.9792(9) 0.2320(6) 0.6062(4) 0.177(5) Uani 1 1 d . . .
H33A H 1.0346 0.2209 0.6406 0.265 Uiso 1 1 calc R . .
H33B H 0.8996 0.2228 0.6216 0.265 Uiso 1 1 calc R . .
H33C H 0.9875 0.2898 0.5921 0.265 Uiso 1 1 calc R . .
C34 C 1.0029(8) 0.1756(6) 0.5527(4) 0.118(3) Uani 1 1 d . . .
Cl1 Cl 0.30234(14) 0.00002(12) 0.44897(8) 0.0795(6) Uani 1 1 d . . .
Cl2 Cl 0.3048(2) 0.66703(13) -0.00526(11) 0.1233(9) Uani 1 1 d . . .
Cl3 Cl 0.50890(13) 0.36670(10) 0.24131(8) 0.0606(5) Uani 1 1 d . . .
Cl4 Cl 0.01787(13) 0.22088(11) 0.13675(8) 0.0694(5) Uani 1 1 d . . .
N1 N 0.4650(3) 0.1549(3) 0.1797(2) 0.0398(11) Uani 1 1 d . . .
N2 N 0.4613(4) 0.2996(3) 0.0838(2) 0.0451(12) Uani 1 1 d . . .
N3 N 0.0461(3) 0.4334(3) 0.1993(2) 0.0430(12) Uani 1 1 d . . .
N4 N 0.0408(3) 0.2964(3) 0.2999(2) 0.0409(11) Uani 1 1 d . . .
N5 N 1.0235(8) 0.1340(5) 0.5124(4) 0.172(4) Uani 1 1 d . . .
O1 O 0.2583(3) 0.2416(2) 0.23358(16) 0.0394(10) Uani 1 1 d . . .
O2 O 0.2574(3) 0.3572(2) 0.14993(17) 0.0454(10) Uani 1 1 d . . .
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
N2 Zn1 O1 145.62(15) . . ?
N2 Zn1 O2 85.53(15) . . ?
O1 Zn1 O2 74.31(13) . . ?
N2 Zn1 N1 92.64(18) . . ?
O1 Zn1 N1 88.55(15) . . ?
O2 Zn1 N1 144.83(15) . . ?
N2 Zn1 Cl3 106.16(13) . . ?
O1 Zn1 Cl3 105.37(11) . . ?
O2 Zn1 Cl3 103.02(11) . . ?
N1 Zn1 Cl3 111.15(12) . . ?
O1 Zn2 N3 142.21(15) . . ?
O1 Zn2 O2 74.06(13) . . ?
N3 Zn2 O2 85.75(16) . . ?
O1 Zn2 N4 88.39(14) . . ?
N3 Zn2 N4 90.17(17) . . ?
O2 Zn2 N4 144.36(14) . . ?
O1 Zn2 Cl4 103.37(11) . . ?
N3 Zn2 Cl4 112.71(12) . . ?
O2 Zn2 Cl4 105.07(11) . . ?
N4 Zn2 Cl4 109.11(11) . . ?
O1 C1 C6 121.4(5) . . ?
O1 C1 C2 121.2(5) . . ?
C6 C1 C2 117.5(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C7 115.4(5) . . ?
C1 C2 C7 124.6(5) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 Cl1 120.2(4) . . ?
C5 C4 Cl1 119.8(4) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C8 114.4(5) . . ?
C1 C6 C8 125.8(5) . . ?
N1 C7 C2 129.0(5) . . ?
N1 C7 H7 115.5 . . ?
C2 C7 H7 115.5 . . ?
N4 C8 C6 129.4(5) . . ?
N4 C8 H8 115.3 . . ?
C6 C8 H8 115.3 . . ?
C14 C9 N1 112.6(5) . . ?
C14 C9 C10 114.5(5) . . ?
N1 C9 C10 107.6(4) . . ?
C14 C9 C13 111.6(6) . . ?
N1 C9 C13 104.8(5) . . ?
C10 C9 C13 104.9(5) . . ?
C15 C10 C11 115.9(6) . . ?
C15 C10 C9 113.4(6) . . ?
C11 C10 C9 104.5(5) . . ?
C15 C10 C16 106.9(6) . . ?
C11 C10 C16 106.1(5) . . ?
C9 C10 C16 109.8(5) . . ?
N2 C11 C10 111.9(5) . . ?
N2 C11 C12 108.0(5) . . ?
C10 C11 C12 106.2(6) . . ?
N2 C11 H11 110.2 . . ?
C10 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C13 C12 C11 105.9(5) . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C9 108.1(6) . . ?
C12 C13 H13A 110.1 . . ?
C9 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C9 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 120.8(5) . . ?
O2 C17 C22 121.9(5) . . ?
C18 C17 C22 117.3(5) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 C23 116.3(5) . . ?
C17 C18 C23 123.9(5) . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 Cl2 119.5(5) . . ?
C21 C20 Cl2 120.1(5) . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 120.6(5) . . ?
C21 C22 C24 115.3(6) . . ?
C17 C22 C24 124.0(5) . . ?
N2 C23 C18 127.1(5) . . ?
N2 C23 H23 116.5 . . ?
C18 C23 H23 116.5 . . ?
N3 C24 C22 128.2(5) . . ?
N3 C24 H24 115.9 . . ?
C22 C24 H24 115.9 . . ?
N4 C25 C30 114.3(5) . . ?
N4 C25 C29 105.9(4) . . ?
C30 C25 C29 110.7(4) . . ?
N4 C25 C26 108.2(4) . . ?
C30 C25 C26 112.4(5) . . ?
C29 C25 C26 104.6(5) . . ?
C32 C26 C27 114.4(5) . . ?
C32 C26 C31 108.3(5) . . ?
C27 C26 C31 105.6(4) . . ?
C32 C26 C25 114.1(5) . . ?
C27 C26 C25 103.4(4) . . ?
C31 C26 C25 110.7(4) . . ?
N3 C27 C28 109.7(4) . . ?
N3 C27 C26 111.7(4) . . ?
C28 C27 C26 105.4(5) . . ?
N3 C27 H27 110.0 . . ?
C28 C27 H27 110.0 . . ?
C26 C27 H27 110.0 . . ?
C27 C28 C29 106.8(5) . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C25 C29 C28 107.3(5) . . ?
C25 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C25 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C33 178.2(12) . . ?
C7 N1 C9 119.4(5) . . ?
C7 N1 Zn1 119.7(4) . . ?
C9 N1 Zn1 120.5(3) . . ?
C23 N2 C11 116.0(5) . . ?
C23 N2 Zn1 122.9(4) . . ?
C11 N2 Zn1 120.6(4) . . ?
C24 N3 C27 115.3(4) . . ?
C24 N3 Zn2 127.4(4) . . ?
C27 N3 Zn2 117.2(3) . . ?
C8 N4 C25 117.7(4) . . ?
C8 N4 Zn2 121.7(3) . . ?
C25 N4 Zn2 120.4(3) . . ?
C1 O1 Zn2 128.7(3) . . ?
C1 O1 Zn1 124.3(3) . . ?
Zn2 O1 Zn1 106.94(15) . . ?
C17 O2 Zn1 123.9(3) . . ?
C17 O2 Zn2 130.6(4) . . ?
Zn1 O2 Zn2 104.45(15) . . ?
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 N2 2.065(4) . ?
Zn1 O1 2.067(3) . ?
Zn1 O2 2.085(3) . ?
Zn1 N1 2.108(4) . ?
Zn1 Cl3 2.2578(16) . ?
Zn2 O1 2.057(3) . ?
Zn2 N3 2.079(4) . ?
Zn2 O2 2.107(3) . ?
Zn2 N4 2.147(4) . ?
Zn2 Cl4 2.2435(16) . ?
C1 O1 1.314(5) . ?
C1 C6 1.414(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.451(6) . ?
C3 C4 1.362(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(7) . ?
C4 Cl1 1.743(5) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9300 . ?
C6 C8 1.446(6) . ?
C7 N1 1.289(6) . ?
C7 H7 0.9300 . ?
C8 N4 1.289(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.509(7) . ?
C9 N1 1.518(6) . ?
C9 C10 1.537(8) . ?
C9 C13 1.550(8) . ?
C10 C15 1.495(8) . ?
C10 C11 1.499(8) . ?
C10 C16 1.555(7) . ?
C11 N2 1.466(6) . ?
C11 C12 1.543(8) . ?
C11 H11 0.9800 . ?
C12 C13 1.489(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O2 1.304(6) . ?
C17 C18 1.410(7) . ?
C17 C22 1.413(7) . ?
C18 C19 1.403(7) . ?
C18 C23 1.442(7) . ?
C19 C20 1.353(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(8) . ?
C20 Cl2 1.753(6) . ?
C21 C22 1.379(7) . ?
C21 H21 0.9300 . ?
C22 C24 1.448(7) . ?
C23 N2 1.283(6) . ?
C23 H23 0.9300 . ?
C24 N3 1.277(6) . ?
C24 H24 0.9300 . ?
C25 N4 1.512(5) . ?
C25 C30 1.538(7) . ?
C25 C29 1.538(7) . ?
C25 C26 1.562(7) . ?
C26 C32 1.521(7) . ?
C26 C27 1.551(7) . ?
C26 C31 1.552(7) . ?
C27 N3 1.485(6) . ?
C27 C28 1.535(7) . ?
C27 H27 0.9800 . ?
C28 C29 1.543(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.442(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N5 1.082(9) . ?
