#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336383.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_4336383
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Perry J. Pellechia'
'Mark D. Smith'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Monohydroxide Bridged, Dinuclear Metallacycles:
 A Unique Case of Concerted Double Berry Pseudorotation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11638
_journal_page_last               11649
_journal_paper_doi               10.1021/ic402073d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C56 H69 N16 O Zn2, 3(Cl O4)'
_chemical_formula_sum            'C56 H69 Cl3 N16 O13 Zn2'
_chemical_formula_weight         1411.36
_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                116.5780(10)
_cell_angle_beta                 99.1070(10)
_cell_angle_gamma                105.748(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3390(7)
_cell_length_b                   12.8304(8)
_cell_length_c                   13.3422(8)
_cell_measurement_reflns_used    2101
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.178
_cell_measurement_theta_min      2.199
_cell_volume                     1580.12(17)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17645
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2843
_reflns_number_total             5098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402073d_si_002_4.cif
_cod_data_source_block           2
_cod_database_code               4336383
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 0.62612(6) 0.67540(5) 0.54988(5) 0.0422(2) Uani 1 1 d . . .
O1 O 0.5000 0.5000 0.5000 0.0543(14) Uani 1 2 d S . .
C1 C 0.6415(5) 0.6133(4) 0.2842(4) 0.0455(13) Uani 1 1 d . . .
H1 H 0.6492 0.6108 0.2111 0.055 Uiso 1 1 calc R . .
C2 C 0.3246(5) 0.1860(4) 0.1622(4) 0.0445(13) Uani 1 1 d . . .
H2 H 0.2973 0.1374 0.0755 0.053 Uiso 1 1 calc R . .
C3 C 0.6160(5) 0.4821(4) 0.2617(4) 0.0391(12) Uani 1 1 d . . .
C4 C 0.7154(5) 0.4400(5) 0.2685(4) 0.0482(14) Uani 1 1 d . . .
H4 H 0.8001 0.4944 0.2892 0.058 Uiso 1 1 calc R . .
C5 C 0.6910(5) 0.3184(5) 0.2449(4) 0.0508(14) Uani 1 1 d . . .
H5 H 0.7586 0.2912 0.2497 0.061 Uiso 1 1 calc R . .
C6 C 0.5644(5) 0.2372(5) 0.2139(4) 0.0469(13) Uani 1 1 d . . .
H6 H 0.5470 0.1556 0.1990 0.056 Uiso 1 1 calc R . .
C7 C 0.4652(5) 0.2779(5) 0.2055(4) 0.0398(13) Uani 1 1 d . . .
C8 C 0.4908(5) 0.3992(4) 0.2282(4) 0.0410(13) Uani 1 1 d . . .
H8 H 0.4228 0.4254 0.2209 0.049 Uiso 1 1 calc R . .
C11 C 0.8754(6) 0.7680(5) 0.3655(6) 0.0610(16) Uani 1 1 d . . .
C12 C 0.9642(6) 0.8397(5) 0.4753(5) 0.0633(17) Uani 1 1 d . . .
H12 H 1.0493 0.8929 0.4957 0.076 Uiso 1 1 calc R . .
C13 C 0.9050(5) 0.8193(5) 0.5517(5) 0.0523(14) Uani 1 1 d . . .
C14 C 0.8824(6) 0.7507(6) 0.2485(5) 0.082(2) Uani 1 1 d . . .
H14A H 0.8576 0.6625 0.1925 0.124 Uiso 1 1 calc R . .
H14B H 0.9694 0.7967 0.2573 0.124 Uiso 1 1 calc R . .
H14C H 0.8248 0.7816 0.2205 0.124 Uiso 1 1 calc R . .
C15 C 0.9646(5) 0.8853(5) 0.6824(5) 0.0675(17) Uani 1 1 d . . .
H15A H 0.8991 0.8958 0.7192 0.101 Uiso 1 1 calc R . .
H15B H 1.0299 0.9667 0.7105 0.101 Uiso 1 1 calc R . .
H15C H 1.0034 0.8361 0.7018 0.101 Uiso 1 1 calc R . .
C21 C 0.4411(6) 0.6521(5) 0.2306(5) 0.0559(15) Uani 1 1 d . . .
C22 C 0.3560(6) 0.6832(5) 0.2879(5) 0.0614(16) Uani 1 1 d . . .
H22 H 0.2812 0.6910 0.2579 0.074 Uiso 1 1 calc R . .
C23 C 0.4013(6) 0.7010(4) 0.3993(5) 0.0472(14) Uani 1 1 d . . .
C24 C 0.4381(6) 0.6178(6) 0.1068(5) 0.090(2) Uani 1 1 d . . .
H24A H 0.5186 0.6696 0.1090 0.136 Uiso 1 1 calc R . .
H24B H 0.3682 0.6314 0.0705 0.136 Uiso 1 1 calc R . .
H24C H 0.4255 0.5304 0.0616 0.136 Uiso 1 1 calc R . .
C25 C 0.3504(5) 0.7487(5) 0.5004(5) 0.0685(17) Uani 1 1 d . . .
H25A H 0.3577 0.7051 0.5422 0.103 Uiso 1 1 calc R . .
H25B H 0.2610 0.7341 0.4707 0.103 Uiso 1 1 calc R . .
H25C H 0.3996 0.8377 0.5533 0.103 Uiso 1 1 calc R . .
C31 C 0.2612(5) -0.0322(5) 0.1310(5) 0.0547(15) Uani 1 1 d . . .
C32 C 0.2578(5) -0.0746(5) 0.2072(5) 0.0562(15) Uani 1 1 d . . .
H32 H 0.2275 -0.1590 0.1862 0.067 Uiso 1 1 calc R . .
C33 C 0.3065(5) 0.0278(5) 0.3209(5) 0.0508(14) Uani 1 1 d . . .
C34 C 0.2298(6) -0.1011(5) -0.0006(5) 0.089(2) Uani 1 1 d . . .
H34A H 0.2012 -0.1903 -0.0309 0.134 Uiso 1 1 calc R . .
H34B H 0.3057 -0.0736 -0.0201 0.134 Uiso 1 1 calc R . .
H34C H 0.1624 -0.0837 -0.0352 0.134 Uiso 1 1 calc R . .
C35 C 0.3195(6) 0.0227(5) 0.4321(5) 0.0711(18) Uani 1 1 d . . .
H35A H 0.4095 0.0519 0.4743 0.107 Uiso 1 1 calc R . .
H35B H 0.2755 -0.0627 0.4120 0.107 Uiso 1 1 calc R . .
H35C H 0.2817 0.0758 0.4810 0.107 Uiso 1 1 calc R . .
C41 C 0.1457(5) 0.2586(6) 0.1213(5) 0.0583(16) Uani 1 1 d . . .
C42 C 0.0978(5) 0.3386(5) 0.1932(5) 0.0629(16) Uani 1 1 d . . .
H42 H 0.0337 0.3631 0.1698 0.075 Uiso 1 1 calc R . .
C43 C 0.1638(5) 0.3764(5) 0.3084(5) 0.0495(14) Uani 1 1 d . . .
C44 C 0.1117(6) 0.1880(7) -0.0107(5) 0.099(2) Uani 1 1 d . . .
H44A H 0.1874 0.2124 -0.0317 0.149 Uiso 1 1 calc R . .
H44B H 0.0459 0.2076 -0.0446 0.149 Uiso 1 1 calc R . .
H44C H 0.0801 0.0988 -0.0404 0.149 Uiso 1 1 calc R . .
C45 C 0.1390(6) 0.4546(5) 0.4194(5) 0.0742(18) Uani 1 1 d . . .
H45A H 0.0718 0.4011 0.4309 0.111 Uiso 1 1 calc R . .
H45B H 0.1123 0.5169 0.4129 0.111 Uiso 1 1 calc R . .
H45C H 0.2168 0.4961 0.4857 0.111 Uiso 1 1 calc R . .
N11 N 0.7821(4) 0.7340(4) 0.4916(4) 0.0470(11) Uani 1 1 d . . .
N12 N 0.7639(4) 0.7057(4) 0.3770(4) 0.0471(11) Uani 1 1 d . . .
N21 N 0.5100(4) 0.6789(3) 0.4106(3) 0.0439(11) Uani 1 1 d . . .
N22 N 0.5362(4) 0.6526(3) 0.3072(4) 0.0450(11) Uani 1 1 d . . .
N31 N 0.3404(4) 0.1357(4) 0.3190(4) 0.0467(11) Uani 1 1 d . . .
N32 N 0.3114(4) 0.0962(4) 0.2009(3) 0.0452(11) Uani 1 1 d . . .
N41 N 0.2510(4) 0.3250(4) 0.3104(3) 0.0409(10) Uani 1 1 d . . .
N42 N 0.2379(4) 0.2509(4) 0.1939(3) 0.0418(10) Uani 1 1 d . . .
Cl1A Cl -0.012(2) 0.509(2) 0.0262(19) 0.100(4) Uani 0.25 1 d PD A -1
O11A O -0.1312(15) 0.506(2) -0.0187(17) 0.105(4) Uiso 0.25 1 d PD A -1
O12A O 0.0865(18) 0.599(2) 0.027(2) 0.105(4) Uiso 0.25 1 d PD A -1
O13A O -0.007(3) 0.3921(18) -0.0213(18) 0.105(4) Uiso 0.25 1 d PD A -1
O14A O 0.007(2) 0.5471(18) 0.1466(13) 0.105(4) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.002(2) 0.487(2) 0.007(2) 0.100(4) Uani 0.25 1 d PD B -2
O11B O 0.052(2) 0.6147(16) 0.071(2) 0.113(4) Uiso 0.25 1 d PD B -2
O12B O -0.0819(19) 0.445(2) 0.062(2) 0.113(4) Uiso 0.25 1 d PD B -2
O13B O -0.065(2) 0.427(2) -0.1115(18) 0.113(4) Uiso 0.25 1 d PD B -2
O14B O 0.098(2) 0.443(2) 0.0173(18) 0.113(4) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6638(13) 0.9666(12) 0.2250(11) 0.0690(11) Uani 0.48 1 d PD C 3
O21A O 0.5338(9) 0.9498(10) 0.2050(10) 0.090(4) Uiso 0.48 1 d PD C 3
O22A O 0.7110(9) 0.9380(8) 0.3093(8) 0.082(3) Uiso 0.48 1 d PD C 3
O23A O 0.7408(11) 1.0950(8) 0.2777(9) 0.080(3) Uiso 0.48 1 d PD C 3
O24A O 0.6919(10) 0.8906(9) 0.1247(8) 0.087(3) Uiso 0.48 1 d PD C 3
Cl2B Cl 0.6566(19) 0.9585(18) 0.2133(16) 0.0690(11) Uani 0.31 1 d PD D 4
O21B O 0.730(2) 1.0780(14) 0.2425(18) 0.101(3) Uiso 0.31 1 d PD D 4
O22B O 0.5542(16) 0.9540(16) 0.2581(15) 0.101(3) Uiso 0.31 1 d PD D 4
O23B O 0.6126(17) 0.8889(14) 0.0878(11) 0.101(3) Uiso 0.31 1 d PD D 4
O24B O 0.7190(14) 0.8906(14) 0.2408(15) 0.101(3) Uiso 0.31 1 d PD D 4
Cl2C Cl 0.6281(15) 0.9213(12) 0.1774(12) 0.0690(11) Uani 0.21 1 d PD E 5
O21C O 0.7172(17) 1.0188(17) 0.1764(19) 0.095(4) Uiso 0.21 1 d PD E 5
O22C O 0.5119(15) 0.9243(18) 0.127(2) 0.095(4) Uiso 0.21 1 d PD E 5
O23C O 0.635(2) 0.8135(16) 0.0925(16) 0.095(4) Uiso 0.21 1 d PD E 5
O24C O 0.627(3) 0.9164(19) 0.2750(14) 0.095(4) Uiso 0.21 1 d PD 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'
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
O1 Zn1 N21 92.45(10) . .
O1 Zn1 N11 131.51(11) . .
N21 Zn1 N11 84.99(16) . .
O1 Zn1 N31 134.71(11) . 2_666
N21 Zn1 N31 94.08(15) . 2_666
N11 Zn1 N31 93.72(15) . 2_666
O1 Zn1 N41 89.08(10) . 2_666
N21 Zn1 N41 178.05(17) . 2_666
N11 Zn1 N41 93.10(16) . 2_666
N31 Zn1 N41 85.68(15) 2_666 2_666
Zn1 O1 Zn1 180.0 . 2_666
N22 C1 N12 111.2(4) . .
N22 C1 C3 113.0(4) . .
N12 C1 C3 112.3(4) . .
N22 C1 H1 106.6 . .
N12 C1 H1 106.6 . .
C3 C1 H1 106.6 . .
N32 C2 N42 111.1(4) . .
N32 C2 C7 112.5(4) . .
N42 C2 C7 112.3(4) . .
N32 C2 H2 106.8 . .
N42 C2 H2 106.8 . .
C7 C2 H2 106.8 . .
C8 C3 C4 118.6(5) . .
C8 C3 C1 120.0(5) . .
C4 C3 C1 121.3(5) . .
C5 C4 C3 121.1(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.4(5) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.8(5) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 120.2(5) . .
C6 C7 C2 120.1(4) . .
C8 C7 C2 119.6(5) . .
C3 C8 C7 120.9(5) . .
C3 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C12 C11 N12 106.3(5) . .
C12 C11 C14 132.0(6) . .
N12 C11 C14 121.7(6) . .
C11 C12 C13 107.4(5) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
N11 C13 C12 110.4(5) . .
N11 C13 C15 123.9(5) . .
C12 C13 C15 125.6(5) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.7(5) . .
C22 C21 C24 130.5(6) . .
N22 C21 C24 122.8(6) . .
C21 C22 C23 107.3(5) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
N21 C23 C22 109.8(5) . .
N21 C23 C25 121.7(5) . .
C22 C23 C25 128.3(6) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
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 . .
C32 C31 N32 105.0(5) . .
C32 C31 C34 131.2(5) . .
N32 C31 C34 123.7(5) . .
C31 C32 C33 108.6(5) . .
C31 C32 H32 125.7 . .
C33 C32 H32 125.7 . .
N31 C33 C32 110.1(5) . .
N31 C33 C35 124.0(5) . .
C32 C33 C35 125.9(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 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C42 C41 N42 106.4(5) . .
C42 C41 C44 130.8(6) . .
N42 C41 C44 122.8(5) . .
C41 C42 C43 106.4(5) . .
C41 C42 H42 126.8 . .
C43 C42 H42 126.8 . .
N41 C43 C42 111.2(5) . .
N41 C43 C45 121.0(5) . .
C42 C43 C45 127.6(5) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 104.7(4) . .
C13 N11 Zn1 131.8(3) . .
N12 N11 Zn1 122.3(3) . .
N11 N12 C11 111.0(4) . .
N11 N12 C1 120.8(4) . .
C11 N12 C1 128.1(5) . .
C23 N21 N22 105.8(4) . .
C23 N21 Zn1 131.3(4) . .
N22 N21 Zn1 122.9(3) . .
C21 N22 N21 110.4(4) . .
C21 N22 C1 128.0(5) . .
N21 N22 C1 120.9(4) . .
C33 N31 N32 104.2(4) . .
C33 N31 Zn1 131.4(3) . 2_666
N32 N31 Zn1 121.9(3) . 2_666
C31 N32 N31 112.1(4) . .
C31 N32 C2 126.9(4) . .
N31 N32 C2 120.7(4) . .
C43 N41 N42 104.7(4) . .
C43 N41 Zn1 132.6(4) . 2_666
N42 N41 Zn1 122.2(3) . 2_666
C41 N42 N41 111.3(4) . .
C41 N42 C2 128.3(4) . .
N41 N42 C2 120.1(4) . .
O13A Cl1A O12A 114.7(17) . .
O13A Cl1A O11A 113.4(17) . .
O12A Cl1A O11A 112.2(16) . .
O13A Cl1A O14A 103.0(15) . .
O12A Cl1A O14A 105.1(15) . .
O11A Cl1A O14A 107.4(16) . .
O11B Cl1B O13B 118.7(17) . .
O11B Cl1B O12B 108.6(16) . .
O13B Cl1B O12B 110.4(17) . .
O11B Cl1B O14B 107.5(17) . .
O13B Cl1B O14B 105.7(16) . .
O12B Cl1B O14B 105.0(16) . .
O21A Cl2A O23A 109.6(10) . .
O21A Cl2A O22A 113.4(10) . .
O23A Cl2A O22A 102.6(10) . .
O21A Cl2A O24A 114.7(11) . .
O23A Cl2A O24A 112.0(10) . .
O22A Cl2A O24A 103.9(9) . .
O21B Cl2B O22B 112.9(15) . .
O21B Cl2B O24B 117.9(15) . .
O22B Cl2B O24B 107.3(14) . .
O21B Cl2B O23B 104.1(14) . .
O22B Cl2B O23B 111.6(14) . .
O24B Cl2B O23B 102.5(13) . .
O24C Cl2C O23C 110.4(14) . .
O24C Cl2C O21C 123.7(15) . .
O23C Cl2C O21C 104.4(13) . .
O24C Cl2C O22C 110.5(14) . .
O23C Cl2C O22C 105.6(13) . .
O21C Cl2C O22C 100.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0407(6) .
Zn1 N21 2.126(4) .
Zn1 N11 2.129(4) .
Zn1 N31 2.139(4) 2_666
Zn1 N41 2.146(4) 2_666
O1 Zn1 2.0407(6) 2_666
C1 N22 1.443(6) .
C1 N12 1.453(6) .
C1 C3 1.505(6) .
C1 H1 0.9800 .
C2 N32 1.442(5) .
C2 N42 1.449(6) .
C2 C7 1.531(6) .
C2 H2 0.9800 .
C3 C8 1.378(6) .
C3 C4 1.383(6) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.390(6) .
C5 H5 0.9300 .
C6 C7 1.372(6) .
C6 H6 0.9300 .
C7 C8 1.379(6) .
C8 H8 0.9300 .
C11 C12 1.352(7) .
C11 N12 1.373(6) .
C11 C14 1.494(7) .
C12 C13 1.384(7) .
C12 H12 0.9300 .
C13 N11 1.348(6) .
C13 C15 1.486(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.357(7) .
C21 N22 1.360(6) .
C21 C24 1.499(7) .
C22 C23 1.384(7) .
C22 H22 0.9300 .
C23 N21 1.339(6) .
C23 C25 1.493(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.352(7) .
C31 N32 1.362(6) .
C31 C34 1.494(7) .
C32 C33 1.375(6) .
C32 H32 0.9300 .
C33 N31 1.345(6) .
C33 C35 1.500(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 C42 1.362(7) .
C41 N42 1.364(6) .
C41 C44 1.496(7) .
C42 C43 1.389(7) .
C42 H42 0.9300 .
C43 N41 1.332(6) .
C43 C45 1.495(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.370(5) .
N21 N22 1.368(5) .
N31 N32 1.371(5) .
N31 Zn1 2.139(4) 2_666
N41 N42 1.368(5) .
N41 Zn1 2.146(4) 2_666
Cl1A O13A 1.366(18) .
Cl1A O12A 1.368(19) .
Cl1A O11A 1.369(19) .
Cl1A O14A 1.412(19) .
Cl1B O11B 1.354(18) .
Cl1B O13B 1.368(18) .
Cl1B O12B 1.391(19) .
Cl1B O14B 1.41(2) .
Cl2A O21A 1.393(13) .
Cl2A O23A 1.400(12) .
Cl2A O22A 1.404(13) .
Cl2A O24A 1.407(13) .
Cl2B O21B 1.367(16) .
Cl2B O22B 1.387(17) .
Cl2B O24B 1.390(17) .
Cl2B O23B 1.416(17) .
Cl2C O24C 1.334(15) .
Cl2C O23C 1.374(15) .
Cl2C O21C 1.386(15) .
Cl2C O22C 1.400(16) .
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_4
N22 C1 C3 C8 20.1(6) . .
N12 C1 C3 C8 146.8(4) . .
N22 C1 C3 C4 -163.0(4) . .
N12 C1 C3 C4 -36.2(6) . .
C8 C3 C4 C5 -1.4(7) . .
C1 C3 C4 C5 -178.4(4) . .
C3 C4 C5 C6 0.0(7) . .
C4 C5 C6 C7 0.9(7) . .
C5 C6 C7 C8 -0.3(7) . .
C5 C6 C7 C2 175.3(4) . .
N32 C2 C7 C6 35.3(6) . .
N42 C2 C7 C6 161.5(4) . .
N32 C2 C7 C8 -149.0(4) . .
N42 C2 C7 C8 -22.8(6) . .
C4 C3 C8 C7 2.0(7) . .
C1 C3 C8 C7 179.0(4) . .
C6 C7 C8 C3 -1.1(7) . .
C2 C7 C8 C3 -176.8(4) . .
N12 C11 C12 C13 0.2(6) . .
C14 C11 C12 C13 179.9(6) . .
C11 C12 C13 N11 1.6(7) . .
C11 C12 C13 C15 -175.9(5) . .
N22 C21 C22 C23 -0.5(6) . .
C24 C21 C22 C23 177.4(6) . .
C21 C22 C23 N21 -1.4(6) . .
C21 C22 C23 C25 173.3(5) . .
N32 C31 C32 C33 -0.5(6) . .
C34 C31 C32 C33 174.9(6) . .
C31 C32 C33 N31 0.5(6) . .
C31 C32 C33 C35 179.7(5) . .
N42 C41 C42 C43 -0.2(6) . .
C44 C41 C42 C43 179.6(6) . .
C41 C42 C43 N41 1.0(6) . .
C41 C42 C43 C45 -173.9(5) . .
C12 C13 N11 N12 -2.7(6) . .
C15 C13 N11 N12 174.9(5) . .
C12 C13 N11 Zn1 -170.1(4) . .
C15 C13 N11 Zn1 7.4(8) . .
O1 Zn1 N11 C13 -132.6(4) . .
N21 Zn1 N11 C13 138.6(5) . .
N31 Zn1 N11 C13 44.8(5) 2_666 .
N41 Zn1 N11 C13 -41.1(5) 2_666 .
O1 Zn1 N11 N12 61.8(4) . .
N21 Zn1 N11 N12 -27.0(3) . .
N31 Zn1 N11 N12 -120.8(3) 2_666 .
N41 Zn1 N11 N12 153.3(3) 2_666 .
C13 N11 N12 C11 2.8(5) . .
Zn1 N11 N12 C11 171.8(3) . .
C13 N11 N12 C1 178.6(4) . .
Zn1 N11 N12 C1 -12.4(6) . .
C12 C11 N12 N11 -1.9(6) . .
C14 C11 N12 N11 178.3(4) . .
C12 C11 N12 C1 -177.3(5) . .
C14 C11 N12 C1 2.9(8) . .
N22 C1 N12 N11 61.9(5) . .
C3 C1 N12 N11 -65.7(6) . .
N22 C1 N12 C11 -123.0(5) . .
C3 C1 N12 C11 109.3(6) . .
C22 C23 N21 N22 2.7(5) . .
C25 C23 N21 N22 -172.4(4) . .
C22 C23 N21 Zn1 -175.4(3) . .
C25 C23 N21 Zn1 9.5(7) . .
O1 Zn1 N21 C23 78.0(4) . .
N11 Zn1 N21 C23 -150.6(4) . .
N31 Zn1 N21 C23 -57.2(4) 2_666 .
O1 Zn1 N21 N22 -99.9(3) . .
N11 Zn1 N21 N22 31.6(3) . .
N31 Zn1 N21 N22 125.0(3) 2_666 .
C22 C21 N22 N21 2.3(6) . .
C24 C21 N22 N21 -175.8(5) . .
C22 C21 N22 C1 173.0(4) . .
C24 C21 N22 C1 -5.1(8) . .
C23 N21 N22 C21 -3.1(5) . .
Zn1 N21 N22 C21 175.2(3) . .
C23 N21 N22 C1 -174.6(4) . .
Zn1 N21 N22 C1 3.7(5) . .
N12 C1 N22 C21 133.4(5) . .
C3 C1 N22 C21 -99.3(5) . .
N12 C1 N22 N21 -56.8(5) . .
C3 C1 N22 N21 70.5(5) . .
C32 C33 N31 N32 -0.2(6) . .
C35 C33 N31 N32 -179.5(5) . .
C32 C33 N31 Zn1 161.4(4) . 2_666
C35 C33 N31 Zn1 -17.8(8) . 2_666
C32 C31 N32 N31 0.4(6) . .
C34 C31 N32 N31 -175.4(5) . .
C32 C31 N32 C2 -174.2(4) . .
C34 C31 N32 C2 10.0(8) . .
C33 N31 N32 C31 -0.1(5) . .
Zn1 N31 N32 C31 -164.0(3) 2_666 .
C33 N31 N32 C2 174.9(4) . .
Zn1 N31 N32 C2 11.0(6) 2_666 .
N42 C2 N32 C31 111.5(5) . .
C7 C2 N32 C31 -121.6(5) . .
N42 C2 N32 N31 -62.7(5) . .
C7 C2 N32 N31 64.2(5) . .
C42 C43 N41 N42 -1.3(5) . .
C45 C43 N41 N42 173.9(4) . .
C42 C43 N41 Zn1 -173.3(3) . 2_666
C45 C43 N41 Zn1 1.9(7) . 2_666
C42 C41 N42 N41 -0.6(6) . .
C44 C41 N42 N41 179.6(5) . .
C42 C41 N42 C2 -174.7(4) . .
C44 C41 N42 C2 5.4(8) . .
C43 N41 N42 C41 1.2(5) . .
Zn1 N41 N42 C41 174.2(3) 2_666 .
C43 N41 N42 C2 175.9(4) . .
Zn1 N41 N42 C2 -11.1(5) 2_666 .
N32 C2 N42 C41 -123.8(5) . .
C7 C2 N42 C41 109.3(5) . .
N32 C2 N42 N41 62.5(5) . .
C7 C2 N42 N41 -64.4(5) . .
