#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314970.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_4314970
loop_
_publ_author_name
'Shigehisa Akine'
'Satoko Kagiyama'
'Tatsuya Nabeshima'
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       akine@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4527
_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_phone       +81-29-853-4527
_publ_section_title
;
 Modulation of Multimetal Complexation Behavior of Tetraoxime Ligand by
 Covalent Transformation of Olefinic Functionalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2141
_journal_page_last               2152
_journal_paper_doi               10.1021/ic9019926
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C35 H38 N4 O15 Zn3, C H Cl3 '
_chemical_formula_sum            'C36 H39 Cl3 N4 O15 Zn3'
_chemical_formula_weight         1070.17
_chemical_name_common            LZn3(OAc)2(MeOH)(CHCl3)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.783(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.630(3)
_cell_length_b                   23.876(5)
_cell_length_c                   16.861(4)
_cell_measurement_reflns_used    39531
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     4118.0(18)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39531
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0484
_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)+(0.0770P)²+8.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                7381
_reflns_number_total             9431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019926_si_001_06.cif
_cod_data_source_block           sat-LZn3
_cod_original_cell_volume        4118.1(18)
_cod_database_code               4314970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.61861(4) -0.043140(17) 0.29802(3) 0.01737(11) Uani 1 1 d . A .
Zn2 Zn 0.52052(4) 0.173985(17) 0.04896(3) 0.01586(11) Uani 1 1 d . . .
Zn3 Zn 0.58584(4) 0.096320(17) 0.22972(3) 0.01763(11) Uani 1 1 d . A .
C1 C 0.3942(4) -0.13875(16) 0.3243(3) 0.0226(8) Uani 1 1 d . . .
C2 C 0.3542(4) -0.09364(15) 0.2685(2) 0.0208(8) Uani 1 1 d . . .
C3 C 0.2198(4) -0.09165(16) 0.2244(3) 0.0223(8) Uani 1 1 d . . .
C4 C 0.1340(4) -0.13364(17) 0.2318(3) 0.0262(9) Uani 1 1 d . . .
H1 H 0.0456 -0.1323 0.1996 0.031 Uiso 1 1 calc R . .
C5 C 0.1767(4) -0.17823(17) 0.2867(3) 0.0276(9) Uani 1 1 d . . .
H2 H 0.1173 -0.2068 0.2920 0.033 Uiso 1 1 calc R . .
C6 C 0.3036(4) -0.18048(16) 0.3323(3) 0.0256(9) Uani 1 1 d . . .
H3 H 0.3319 -0.2104 0.3701 0.031 Uiso 1 1 calc R . .
O1 O 0.4313(3) -0.05424(12) 0.25488(18) 0.0240(6) Uani 1 1 d . . .
O2 O 0.1842(3) -0.04586(12) 0.17397(19) 0.0261(6) Uani 1 1 d . . .
C7 C 0.5256(4) -0.14501(16) 0.3770(3) 0.0234(8) Uani 1 1 d . . .
H4 H 0.5407 -0.1752 0.4150 0.028 Uiso 1 1 calc R . .
N1 N 0.6230(3) -0.11397(14) 0.3774(2) 0.0212(7) Uani 1 1 d . . .
O3 O 0.7355(3) -0.13088(12) 0.43976(18) 0.0250(6) Uani 1 1 d . . .
C8 C 0.8508(4) -0.10952(17) 0.4222(3) 0.0238(8) Uani 1 1 d . . .
H5 H 0.9242 -0.1108 0.4731 0.029 Uiso 1 1 calc R . .
H6 H 0.8363 -0.0699 0.4050 0.029 Uiso 1 1 calc R . .
C9 C 0.8876(4) -0.14190(17) 0.3560(3) 0.0255(8) Uani 1 1 d . . .
H7 H 0.9667 -0.1246 0.3461 0.031 Uiso 1 1 calc R . .
H8 H 0.9111 -0.1805 0.3762 0.031 Uiso 1 1 calc R . .
O4 O 0.7884(3) -0.14512(11) 0.27855(18) 0.0236(6) Uani 1 1 d . . .
N2 N 0.7468(3) -0.09065(12) 0.2462(2) 0.0193(6) Uani 1 1 d . . .
C10 C 0.7441(4) -0.08966(15) 0.1698(2) 0.0186(7) Uani 1 1 d . . .
H9 H 0.7727 -0.1223 0.1477 0.022 Uiso 1 1 calc R . .
C11 C 0.7008(3) -0.04271(15) 0.1143(2) 0.0165(7) Uani 1 1 d . . .
C12 C 0.6537(3) 0.00747(15) 0.1391(2) 0.0162(7) Uani 1 1 d . . .
C13 C 0.6185(3) 0.05236(15) 0.0801(2) 0.0159(7) Uani 1 1 d . . .
C14 C 0.6313(3) 0.04517(14) 0.0008(2) 0.0165(7) Uani 1 1 d . . .
C15 C 0.6741(3) -0.00719(15) -0.0231(2) 0.0173(7) Uani 1 1 d . . .
H10 H 0.6788 -0.0125 -0.0781 0.021 Uiso 1 1 calc R . .
C16 C 0.7084(4) -0.04950(15) 0.0326(2) 0.0176(7) Uani 1 1 d . . .
H11 H 0.7378 -0.0841 0.0163 0.021 Uiso 1 1 calc R . .
O5 O 0.6413(3) 0.01652(10) 0.21439(16) 0.0175(5) Uani 1 1 d . . .
O6 O 0.5752(3) 0.09886(10) 0.10658(16) 0.0182(5) Uani 1 1 d . . .
C17 C 0.6018(3) 0.08813(15) -0.0619(2) 0.0175(7) Uani 1 1 d . . .
H12 H 0.6049 0.0781 -0.1159 0.021 Uiso 1 1 calc R . .
N3 N 0.5717(3) 0.13914(13) -0.04970(19) 0.0173(6) Uani 1 1 d . . .
O7 O 0.5424(3) 0.17050(11) -0.12474(16) 0.0193(5) Uani 1 1 d . . .
C18 C 0.6452(4) 0.21030(16) -0.1219(3) 0.0211(8) Uani 1 1 d . . .
H13 H 0.6248 0.2310 -0.1748 0.025 Uiso 1 1 calc R . .
H14 H 0.7279 0.1897 -0.1165 0.025 Uiso 1 1 calc R . .
C19 C 0.6654(4) 0.25212(16) -0.0518(3) 0.0206(8) Uani 1 1 d . . .
H15 H 0.6954 0.2319 0.0012 0.025 Uiso 1 1 calc R . .
H16 H 0.7352 0.2787 -0.0554 0.025 Uiso 1 1 calc R . .
O8 O 0.5497(3) 0.28295(11) -0.05278(18) 0.0214(6) Uani 1 1 d . . .
N4 N 0.4634(3) 0.24883(12) -0.0234(2) 0.0171(6) Uani 1 1 d . . .
C20 C 0.3466(4) 0.26847(15) -0.0494(2) 0.0180(7) Uani 1 1 d . . .
H17 H 0.3345 0.3009 -0.0833 0.022 Uiso 1 1 calc R . .
C21 C 0.2327(4) 0.24502(15) -0.0309(2) 0.0183(7) Uani 1 1 d . . .
C22 C 0.2360(4) 0.19955(15) 0.0228(2) 0.0167(7) Uani 1 1 d . . .
C23 C 0.1150(4) 0.18168(15) 0.0352(2) 0.0188(7) Uani 1 1 d . . .
C24 C -0.0008(4) 0.20865(18) -0.0030(3) 0.0266(9) Uani 1 1 d . . .
H18 H -0.0804 0.1966 0.0067 0.032 Uiso 1 1 calc R . .
C25 C -0.0006(4) 0.2538(2) -0.0562(3) 0.0316(10) Uani 1 1 d . . .
H19 H -0.0804 0.2721 -0.0826 0.038 Uiso 1 1 calc R . .
C26 C 0.1134(4) 0.27165(17) -0.0703(3) 0.0250(8) Uani 1 1 d . . .
H20 H 0.1125 0.3021 -0.1068 0.030 Uiso 1 1 calc R . .
O9 O 0.3434(3) 0.17279(11) 0.06214(17) 0.0195(5) Uani 1 1 d . . .
O10 O 0.1242(3) 0.13649(11) 0.08624(18) 0.0223(6) Uani 1 1 d . . .
C27 C 0.0148(4) 0.12320(17) 0.1164(3) 0.0266(9) Uani 1 1 d . . .
H21 H -0.0656 0.1211 0.0701 0.032 Uiso 1 1 calc R . .
H22 H 0.0026 0.1526 0.1551 0.032 Uiso 1 1 calc R . .
C28 C 0.0407(4) 0.06752(17) 0.1599(3) 0.0259(9) Uani 1 1 d . . .
H23 H -0.0221 0.0619 0.1931 0.031 Uiso 1 1 calc R . .
H24 H 0.1300 0.0674 0.1979 0.031 Uiso 1 1 calc R . .
C29 C 0.0275(4) 0.02014(17) 0.0985(3) 0.0252(8) Uani 1 1 d . . .
H25 H -0.0608 0.0218 0.0596 0.030 Uiso 1 1 calc R . .
H26 H 0.0917 0.0260 0.0664 0.030 Uiso 1 1 calc R . .
C30 C 0.0481(4) -0.03769(18) 0.1364(3) 0.0274(9) Uani 1 1 d . . .
H27 H -0.0011 -0.0415 0.1782 0.033 Uiso 1 1 calc R . .
H28 H 0.0157 -0.0664 0.0933 0.033 Uiso 1 1 calc R . .
O11 O 0.6749(4) 0.00572(12) 0.39715(19) 0.0352(8) Uani 1 1 d D . .
O12 O 0.6011(3) 0.09023(12) 0.34962(18) 0.0298(7) Uani 1 1 d D . .
C31 C 0.6304(10) 0.0548(4) 0.4057(6) 0.025(2) Uani 0.633(18) 1 d PDU A 1
C32 C 0.6375(12) 0.0749(3) 0.4902(5) 0.042(3) Uani 0.633(18) 1 d PDU A 1
H37 H 0.6613 0.0436 0.5291 0.064 Uiso 0.633(18) 1 calc PR A 1
H38 H 0.5523 0.0898 0.4916 0.064 Uiso 0.633(18) 1 calc PR A 1
H39 H 0.7037 0.1044 0.5057 0.064 Uiso 0.633(18) 1 calc PR A 1
C33 C 0.6722(15) 0.0589(7) 0.4066(10) 0.021(3) Uani 0.367(18) 1 d PDU A 2
C34 C 0.735(2) 0.0808(7) 0.4925(10) 0.051(5) Uani 0.367(18) 1 d PDU A 2
H40 H 0.7276 0.1217 0.4928 0.076 Uiso 0.367(18) 1 calc PR A 2
H41 H 0.8276 0.0701 0.5092 0.076 Uiso 0.367(18) 1 calc PR A 2
H42 H 0.6907 0.0647 0.5311 0.076 Uiso 0.367(18) 1 calc PR A 2
O13 O 0.6575(3) 0.21344(11) 0.13433(18) 0.0251(6) Uani 1 1 d . . .
O14 O 0.7050(3) 0.16309(12) 0.25130(18) 0.0268(6) Uani 1 1 d . . .
C35 C 0.7288(4) 0.20026(16) 0.2048(2) 0.0205(8) Uani 1 1 d . A .
C36 C 0.8535(4) 0.23345(18) 0.2367(3) 0.0269(9) Uani 1 1 d . . .
H29 H 0.8353 0.2671 0.2649 0.040 Uiso 1 1 calc R A .
H30 H 0.8876 0.2443 0.1905 0.040 Uiso 1 1 calc R . .
H31 H 0.9184 0.2104 0.2754 0.040 Uiso 1 1 calc R . .
O15 O 0.3960(3) 0.12118(12) 0.20556(19) 0.0222(6) Uani 1 1 d . . .
H32 H 0.360(6) 0.133(2) 0.161(4) 0.043(17) Uiso 1 1 d . . .
C37 C 0.3565(5) 0.16001(19) 0.2590(3) 0.0307(9) Uani 1 1 d . A .
H33 H 0.3771 0.1445 0.3149 0.046 Uiso 1 1 calc R . .
H34 H 0.2621 0.1665 0.2389 0.046 Uiso 1 1 calc R . .
H35 H 0.4031 0.1955 0.2597 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.9500(2) 0.00495(10) 0.62936(19) 0.0992(8) Uani 1 1 d . . .
Cl2 Cl 0.70346(14) -0.02775(6) 0.65210(9) 0.0483(3) Uani 1 1 d . . .
Cl3 Cl 0.88908(19) -0.11169(7) 0.63389(10) 0.0621(4) Uani 1 1 d . . .
C38 C 0.8210(7) -0.0454(2) 0.6026(4) 0.0529(15) Uani 1 1 d . . .
H36 H 0.7813 -0.0452 0.5416 0.064 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'
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
O1 Zn1 O11 115.92(14) . . ?
O1 Zn1 O5 97.85(11) . . ?
O11 Zn1 O5 96.02(12) . . ?
O1 Zn1 N2 118.53(13) . . ?
O11 Zn1 N2 125.13(14) . . ?
O5 Zn1 N2 83.16(11) . . ?
O1 Zn1 N1 88.41(12) . . ?
O11 Zn1 N1 89.29(13) . . ?
O5 Zn1 N1 169.00(12) . . ?
N2 Zn1 N1 85.91(12) . . ?
O9 Zn2 O13 117.63(13) . . ?
O9 Zn2 O6 95.22(11) . . ?
O13 Zn2 O6 90.81(11) . . ?
O9 Zn2 N3 124.03(12) . . ?
O13 Zn2 N3 118.31(13) . . ?
O6 Zn2 N3 85.77(11) . . ?
O9 Zn2 N4 86.81(11) . . ?
O13 Zn2 N4 93.16(11) . . ?
O6 Zn2 N4 174.09(11) . . ?
N3 Zn2 N4 88.50(12) . . ?
O12 Zn3 O14 90.05(13) . . ?
O12 Zn3 O5 96.58(11) . . ?
O14 Zn3 O5 125.26(12) . . ?
O12 Zn3 O15 91.55(13) . . ?
O14 Zn3 O15 110.31(12) . . ?
O5 Zn3 O15 123.65(11) . . ?
O12 Zn3 O6 177.11(11) . . ?
O14 Zn3 O6 91.06(11) . . ?
O5 Zn3 O6 80.61(10) . . ?
O15 Zn3 O6 90.57(11) . . ?
C2 C1 C6 120.6(4) . . ?
C2 C1 C7 123.5(4) . . ?
C6 C1 C7 115.9(4) . . ?
O1 C2 C1 125.0(4) . . ?
O1 C2 C3 118.3(4) . . ?
C1 C2 C3 116.7(4) . . ?
O2 C3 C4 123.7(4) . . ?
O2 C3 C2 114.7(3) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H1 119.8 . . ?
C5 C4 H1 119.8 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H2 120.1 . . ?
C4 C5 H2 120.1 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H3 119.6 . . ?
C1 C6 H3 119.6 . . ?
C2 O1 Zn1 131.3(3) . . ?
C3 O2 C30 117.4(3) . . ?
N1 C7 C1 126.3(4) . . ?
N1 C7 H4 116.8 . . ?
C1 C7 H4 116.8 . . ?
C7 N1 O3 111.0(3) . . ?
C7 N1 Zn1 125.1(3) . . ?
O3 N1 Zn1 123.8(2) . . ?
N1 O3 C8 110.0(3) . . ?
O3 C8 C9 112.5(3) . . ?
O3 C8 H5 109.1 . . ?
C9 C8 H5 109.1 . . ?
O3 C8 H6 109.1 . . ?
C9 C8 H6 109.1 . . ?
H5 C8 H6 107.8 . . ?
O4 C9 C8 115.4(3) . . ?
O4 C9 H7 108.4 . . ?
C8 C9 H7 108.4 . . ?
O4 C9 H8 108.4 . . ?
C8 C9 H8 108.4 . . ?
H7 C9 H8 107.5 . . ?
N2 O4 C9 111.8(3) . . ?
C10 N2 O4 108.6(3) . . ?
C10 N2 Zn1 124.0(3) . . ?
O4 N2 Zn1 119.5(2) . . ?
N2 C10 C11 125.4(3) . . ?
N2 C10 H9 117.3 . . ?
C11 C10 H9 117.3 . . ?
C12 C11 C16 120.5(3) . . ?
C12 C11 C10 122.9(3) . . ?
C16 C11 C10 116.6(3) . . ?
O5 C12 C11 123.9(3) . . ?
O5 C12 C13 117.6(3) . . ?
C11 C12 C13 118.4(3) . . ?
O6 C13 C14 124.1(3) . . ?
O6 C13 C12 116.1(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 C17 123.9(3) . . ?
C15 C14 C17 115.9(3) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H10 119.9 . . ?
C14 C15 H10 119.9 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H11 119.6 . . ?
C11 C16 H11 119.6 . . ?
C12 O5 Zn3 112.4(2) . . ?
C12 O5 Zn1 126.9(2) . . ?
Zn3 O5 Zn1 117.93(13) . . ?
C13 O6 Zn2 130.8(2) . . ?
C13 O6 Zn3 112.8(2) . . ?
Zn2 O6 Zn3 115.92(12) . . ?
N3 C17 C14 124.5(3) . . ?
N3 C17 H12 117.7 . . ?
C14 C17 H12 117.7 . . ?
C17 N3 O7 110.9(3) . . ?
C17 N3 Zn2 129.9(3) . . ?
O7 N3 Zn2 117.5(2) . . ?
N3 O7 C18 109.7(3) . . ?
O7 C18 C19 113.9(3) . . ?
O7 C18 H13 108.8 . . ?
C19 C18 H13 108.8 . . ?
O7 C18 H14 108.8 . . ?
C19 C18 H14 108.8 . . ?
H13 C18 H14 107.7 . . ?
O8 C19 C18 113.0(3) . . ?
O8 C19 H15 109.0 . . ?
C18 C19 H15 109.0 . . ?
O8 C19 H16 109.0 . . ?
C18 C19 H16 109.0 . . ?
H15 C19 H16 107.8 . . ?
N4 O8 C19 109.8(3) . . ?
C20 N4 O8 109.2(3) . . ?
C20 N4 Zn2 126.3(3) . . ?
O8 N4 Zn2 124.5(2) . . ?
N4 C20 C21 125.0(3) . . ?
N4 C20 H17 117.5 . . ?
C21 C20 H17 117.5 . . ?
C22 C21 C26 120.8(3) . . ?
C22 C21 C20 124.3(3) . . ?
C26 C21 C20 115.0(3) . . ?
O9 C22 C21 124.3(3) . . ?
O9 C22 C23 118.3(3) . . ?
C21 C22 C23 117.4(3) . . ?
O10 C23 C24 124.2(3) . . ?
O10 C23 C22 114.6(3) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H18 120.0 . . ?
C25 C24 H18 120.0 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H19 119.8 . . ?
C24 C25 H19 119.8 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H20 119.9 . . ?
C21 C26 H20 119.9 . . ?
C22 O9 Zn2 131.7(2) . . ?
C23 O10 C27 118.4(3) . . ?
O10 C27 C28 108.2(3) . . ?
O10 C27 H21 110.1 . . ?
C28 C27 H21 110.1 . . ?
O10 C27 H22 110.1 . . ?
C28 C27 H22 110.1 . . ?
H21 C27 H22 108.4 . . ?
C27 C28 C29 110.8(4) . . ?
C27 C28 H23 109.5 . . ?
C29 C28 H23 109.5 . . ?
C27 C28 H24 109.5 . . ?
C29 C28 H24 109.5 . . ?
H23 C28 H24 108.1 . . ?
C30 C29 C28 114.7(4) . . ?
C30 C29 H25 108.6 . . ?
C28 C29 H25 108.6 . . ?
C30 C29 H26 108.6 . . ?
C28 C29 H26 108.6 . . ?
H25 C29 H26 107.6 . . ?
O2 C30 C29 109.0(3) . . ?
O2 C30 H27 109.9 . . ?
C29 C30 H27 109.9 . . ?
O2 C30 H28 109.9 . . ?
C29 C30 H28 109.9 . . ?
H27 C30 H28 108.3 . . ?
C33 O11 Zn1 132.3(8) . . ?
C31 O11 Zn1 126.3(5) . . ?
C31 O12 Zn3 139.2(5) . . ?
C33 O12 Zn3 132.0(7) . . ?
O12 C31 O11 123.9(9) . . ?
O12 C31 C32 116.6(8) . . ?
O11 C31 C32 118.5(8) . . ?
C31 C32 H37 109.5 . . ?
C31 C32 H38 109.5 . . ?
H37 C32 H38 109.5 . . ?
C31 C32 H39 109.5 . . ?
H37 C32 H39 109.5 . . ?
H38 C32 H39 109.5 . . ?
O11 C33 O12 120.8(13) . . ?
O11 C33 C34 116.2(13) . . ?
O12 C33 C34 122.0(14) . . ?
C33 C34 H40 109.5 . . ?
C33 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
C33 C34 H42 109.5 . . ?
H40 C34 H42 109.5 . . ?
H41 C34 H42 109.5 . . ?
C35 O13 Zn2 134.3(3) . . ?
C35 O14 Zn3 132.3(3) . . ?
O14 C35 O13 126.4(4) . . ?
O14 C35 C36 117.0(3) . . ?
O13 C35 C36 116.6(4) . . ?
C35 C36 H29 109.5 . . ?
C35 C36 H30 109.5 . . ?
H29 C36 H30 109.5 . . ?
C35 C36 H31 109.5 . . ?
H29 C36 H31 109.5 . . ?
H30 C36 H31 109.5 . . ?
C37 O15 Zn3 120.5(3) . . ?
C37 O15 H32 102(4) . . ?
Zn3 O15 H32 119(4) . . ?
O15 C37 H33 109.5 . . ?
O15 C37 H34 109.5 . . ?
H33 C37 H34 109.5 . . ?
O15 C37 H35 109.5 . . ?
H33 C37 H35 109.5 . . ?
H34 C37 H35 109.5 . . ?
Cl2 C38 Cl3 111.5(4) . . ?
Cl2 C38 Cl1 108.6(3) . . ?
Cl3 C38 Cl1 107.7(4) . . ?
Cl2 C38 H36 109.7 . . ?
Cl3 C38 H36 109.7 . . ?
Cl1 C38 H36 109.7 . . ?
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 O1 1.943(3) . ?
Zn1 O11 1.992(3) . ?
Zn1 O5 2.064(3) . ?
Zn1 N2 2.134(3) . ?
Zn1 N1 2.149(3) . ?
Zn2 O9 1.955(3) . ?
Zn2 O13 1.985(3) . ?
Zn2 O6 2.047(3) . ?
Zn2 N3 2.061(3) . ?
Zn2 N4 2.156(3) . ?
Zn3 O12 1.989(3) . ?
Zn3 O14 2.007(3) . ?
Zn3 O5 2.031(3) . ?
Zn3 O15 2.036(3) . ?
Zn3 O6 2.049(3) . ?
C1 C2 1.417(6) . ?
C1 C6 1.418(6) . ?
C1 C7 1.445(6) . ?
C2 O1 1.308(5) . ?
C2 C3 1.421(6) . ?
C3 O2 1.374(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.403(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.360(6) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
O2 C30 1.426(5) . ?
C7 N1 1.272(5) . ?
C7 H4 0.9500 . ?
N1 O3 1.419(4) . ?
O3 C8 1.431(5) . ?
C8 C9 1.495(6) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 O4 1.440(5) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
O4 N2 1.433(4) . ?
N2 C10 1.280(5) . ?
C10 C11 1.453(5) . ?
C10 H9 0.9500 . ?
C11 C12 1.405(5) . ?
C11 C16 1.412(5) . ?
C12 O5 1.330(5) . ?
C12 C13 1.440(5) . ?
C13 O6 1.325(4) . ?
C13 C14 1.390(5) . ?
C14 C15 1.426(5) . ?
C14 C17 1.446(5) . ?
C15 C16 1.360(5) . ?
C15 H10 0.9500 . ?
C16 H11 0.9500 . ?
C17 N3 1.290(5) . ?
C17 H12 0.9500 . ?
N3 O7 1.430(4) . ?
O7 C18 1.439(4) . ?
C18 C19 1.517(6) . ?
C18 H13 0.9900 . ?
C18 H14 0.9900 . ?
C19 O8 1.430(4) . ?
C19 H15 0.9900 . ?
C19 H16 0.9900 . ?
O8 N4 1.414(4) . ?
N4 C20 1.287(5) . ?
C20 C21 1.443(5) . ?
C20 H17 0.9500 . ?
C21 C22 1.408(5) . ?
C21 C26 1.413(5) . ?
C22 O9 1.319(4) . ?
C22 C23 1.423(5) . ?
C23 O10 1.367(4) . ?
C23 C24 1.383(5) . ?
C24 C25 1.403(6) . ?
C24 H18 0.9500 . ?
C25 C26 1.366(6) . ?
C25 H19 0.9500 . ?
C26 H20 0.9500 . ?
O10 C27 1.425(5) . ?
C27 C28 1.507(6) . ?
C27 H21 0.9900 . ?
C27 H22 0.9900 . ?
C28 C29 1.514(6) . ?
C28 H23 0.9900 . ?
C28 H24 0.9900 . ?
C29 C30 1.512(6) . ?
C29 H25 0.9900 . ?
C29 H26 0.9900 . ?
C30 H27 0.9900 . ?
C30 H28 0.9900 . ?
O11 C33 1.281(18) . ?
O11 C31 1.287(10) . ?
O12 C31 1.243(10) . ?
O12 C33 1.288(17) . ?
C31 C32 1.485(12) . ?
C32 H37 0.9800 . ?
C32 H38 0.9800 . ?
C32 H39 0.9800 . ?
C33 C34 1.51(2) . ?
C34 H40 0.9800 . ?
C34 H41 0.9800 . ?
C34 H42 0.9800 . ?
O13 C35 1.262(5) . ?
O14 C35 1.255(5) . ?
C35 C36 1.512(5) . ?
C36 H29 0.9800 . ?
C36 H30 0.9800 . ?
C36 H31 0.9800 . ?
O15 C37 1.433(5) . ?
O15 H32 0.80(6) . ?
C37 H33 0.9800 . ?
C37 H34 0.9800 . ?
C37 H35 0.9800 . ?
Cl1 C38 1.787(7) . ?
Cl2 C38 1.732(7) . ?
Cl3 C38 1.760(6) . ?
C38 H36 1.0000 . ?
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
C6 C1 C2 O1 -177.8(4) . . . . ?
C7 C1 C2 O1 3.6(6) . . . . ?
C6 C1 C2 C3 2.3(6) . . . . ?
C7 C1 C2 C3 -176.4(4) . . . . ?
O1 C2 C3 O2 -2.9(5) . . . . ?
C1 C2 C3 O2 177.1(3) . . . . ?
O1 C2 C3 C4 176.1(4) . . . . ?
C1 C2 C3 C4 -4.0(6) . . . . ?
O2 C3 C4 C5 -177.9(4) . . . . ?
C2 C3 C4 C5 3.3(6) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C7 C1 C6 C5 178.9(4) . . . . ?
C1 C2 O1 Zn1 2.7(6) . . . . ?
C3 C2 O1 Zn1 -177.4(3) . . . . ?
O11 Zn1 O1 C2 -93.9(4) . . . . ?
O5 Zn1 O1 C2 165.5(3) . . . . ?
N2 Zn1 O1 C2 79.0(4) . . . . ?
N1 Zn1 O1 C2 -5.4(4) . . . . ?
C4 C3 O2 C30 9.0(6) . . . . ?
C2 C3 O2 C30 -172.1(4) . . . . ?
C2 C1 C7 N1 -4.5(7) . . . . ?
C6 C1 C7 N1 176.8(4) . . . . ?
C1 C7 N1 O3 177.4(4) . . . . ?
C1 C7 N1 Zn1 -0.5(6) . . . . ?
O1 Zn1 N1 C7 4.2(3) . . . . ?
O11 Zn1 N1 C7 120.2(4) . . . . ?
O5 Zn1 N1 C7 -120.8(6) . . . . ?
N2 Zn1 N1 C7 -114.5(3) . . . . ?
O1 Zn1 N1 O3 -173.3(3) . . . . ?
O11 Zn1 N1 O3 -57.4(3) . . . . ?
O5 Zn1 N1 O3 61.7(7) . . . . ?
N2 Zn1 N1 O3 67.9(3) . . . . ?
C7 N1 O3 C8 160.3(3) . . . . ?
Zn1 N1 O3 C8 -21.9(4) . . . . ?
N1 O3 C8 C9 -76.8(4) . . . . ?
O3 C8 C9 O4 57.1(5) . . . . ?
C8 C9 O4 N2 56.7(4) . . . . ?
C9 O4 N2 C10 133.2(3) . . . . ?
C9 O4 N2 Zn1 -76.4(3) . . . . ?
O1 Zn1 N2 C10 58.4(3) . . . . ?
O11 Zn1 N2 C10 -129.4(3) . . . . ?
O5 Zn1 N2 C10 -36.9(3) . . . . ?
N1 Zn1 N2 C10 144.3(3) . . . . ?
O1 Zn1 N2 O4 -87.2(3) . . . . ?
O11 Zn1 N2 O4 85.0(3) . . . . ?
O5 Zn1 N2 O4 177.6(3) . . . . ?
N1 Zn1 N2 O4 -1.2(3) . . . . ?
O4 N2 C10 C11 176.8(3) . . . . ?
Zn1 N2 C10 C11 28.1(5) . . . . ?
N2 C10 C11 C12 -1.3(6) . . . . ?
N2 C10 C11 C16 178.5(4) . . . . ?
C16 C11 C12 O5 178.6(3) . . . . ?
C10 C11 C12 O5 -1.5(6) . . . . ?
C16 C11 C12 C13 -2.5(5) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
O5 C12 C13 O6 -0.8(5) . . . . ?
C11 C12 C13 O6 -179.7(3) . . . . ?
O5 C12 C13 C14 179.2(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
O6 C13 C14 C15 -177.6(3) . . . . ?
C12 C13 C14 C15 2.4(5) . . . . ?
O6 C13 C14 C17 1.6(6) . . . . ?
C12 C13 C14 C17 -178.3(3) . . . . ?
C13 C14 C15 C16 -3.0(5) . . . . ?
C17 C14 C15 C16 177.7(3) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C12 C11 C16 C15 2.0(5) . . . . ?
C10 C11 C16 C15 -177.8(3) . . . . ?
C11 C12 O5 Zn3 174.7(3) . . . . ?
C13 C12 O5 Zn3 -4.2(4) . . . . ?
C11 C12 O5 Zn1 -24.5(5) . . . . ?
C13 C12 O5 Zn1 156.6(2) . . . . ?
O12 Zn3 O5 C12 -174.1(2) . . . . ?
O14 Zn3 O5 C12 -79.3(3) . . . . ?
O15 Zn3 O5 C12 89.6(2) . . . . ?
O6 Zn3 O5 C12 5.3(2) . . . . ?
O12 Zn3 O5 Zn1 23.31(16) . . . . ?
O14 Zn3 O5 Zn1 118.05(15) . . . . ?
O15 Zn3 O5 Zn1 -72.97(18) . . . . ?
O6 Zn3 O5 Zn1 -157.35(15) . . . . ?
O1 Zn1 O5 C12 -82.4(3) . . . . ?
O11 Zn1 O5 C12 160.3(3) . . . . ?
N2 Zn1 O5 C12 35.5(3) . . . . ?
N1 Zn1 O5 C12 41.8(7) . . . . ?
O1 Zn1 O5 Zn3 77.34(15) . . . . ?
O11 Zn1 O5 Zn3 -39.93(17) . . . . ?
N2 Zn1 O5 Zn3 -164.69(16) . . . . ?
N1 Zn1 O5 Zn3 -158.4(6) . . . . ?
C14 C13 O6 Zn2 -2.6(5) . . . . ?
C12 C13 O6 Zn2 177.4(2) . . . . ?
C14 C13 O6 Zn3 -174.7(3) . . . . ?
C12 C13 O6 Zn3 5.2(4) . . . . ?
O9 Zn2 O6 C13 122.1(3) . . . . ?
O13 Zn2 O6 C13 -120.1(3) . . . . ?
N3 Zn2 O6 C13 -1.7(3) . . . . ?
O9 Zn2 O6 Zn3 -65.90(15) . . . . ?
O13 Zn2 O6 Zn3 51.94(15) . . . . ?
N3 Zn2 O6 Zn3 170.27(15) . . . . ?
O14 Zn3 O6 C13 119.9(2) . . . . ?
O5 Zn3 O6 C13 -5.7(2) . . . . ?
O15 Zn3 O6 C13 -129.8(2) . . . . ?
O14 Zn3 O6 Zn2 -53.54(15) . . . . ?
O5 Zn3 O6 Zn2 -179.15(15) . . . . ?
O15 Zn3 O6 Zn2 56.79(15) . . . . ?
C13 C14 C17 N3 6.4(6) . . . . ?
C15 C14 C17 N3 -174.4(3) . . . . ?
C14 C17 N3 O7 -177.4(3) . . . . ?
C14 C17 N3 Zn2 -13.0(5) . . . . ?
O9 Zn2 N3 C17 -84.0(3) . . . . ?
O13 Zn2 N3 C17 98.0(3) . . . . ?
O6 Zn2 N3 C17 9.4(3) . . . . ?
N4 Zn2 N3 C17 -169.2(3) . . . . ?
O9 Zn2 N3 O7 79.5(3) . . . . ?
O13 Zn2 N3 O7 -98.4(2) . . . . ?
O6 Zn2 N3 O7 172.9(2) . . . . ?
N4 Zn2 N3 O7 -5.6(2) . . . . ?
C17 N3 O7 C18 -109.2(3) . . . . ?
Zn2 N3 O7 C18 84.3(3) . . . . ?
N3 O7 C18 C19 -59.9(4) . . . . ?
O7 C18 C19 O8 -56.7(4) . . . . ?
C18 C19 O8 N4 76.2(4) . . . . ?
C19 O8 N4 C20 -158.5(3) . . . . ?
C19 O8 N4 Zn2 19.0(4) . . . . ?
O9 Zn2 N4 C20 -10.1(3) . . . . ?
O13 Zn2 N4 C20 -127.6(3) . . . . ?
N3 Zn2 N4 C20 114.1(3) . . . . ?
O9 Zn2 N4 O8 172.8(3) . . . . ?
O13 Zn2 N4 O8 55.3(3) . . . . ?
N3 Zn2 N4 O8 -63.0(3) . . . . ?
O8 N4 C20 C21 -179.2(3) . . . . ?
Zn2 N4 C20 C21 3.3(6) . . . . ?
N4 C20 C21 C22 4.5(6) . . . . ?
N4 C20 C21 C26 -176.3(4) . . . . ?
C26 C21 C22 O9 -179.6(4) . . . . ?
C20 C21 C22 O9 -0.5(6) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
C20 C21 C22 C23 179.4(4) . . . . ?
O9 C22 C23 O10 -1.7(5) . . . . ?
C21 C22 C23 O10 178.4(3) . . . . ?
O9 C22 C23 C24 178.8(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
O10 C23 C24 C25 -178.3(4) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C21 -0.5(7) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
C20 C21 C26 C25 -178.7(4) . . . . ?
C21 C22 O9 Zn2 -12.6(5) . . . . ?
C23 C22 O9 Zn2 167.5(3) . . . . ?
O13 Zn2 O9 C22 106.7(3) . . . . ?
O6 Zn2 O9 C22 -159.6(3) . . . . ?
N3 Zn2 O9 C22 -71.2(3) . . . . ?
N4 Zn2 O9 C22 14.8(3) . . . . ?
C24 C23 O10 C27 -14.0(6) . . . . ?
C22 C23 O10 C27 166.6(3) . . . . ?
C23 O10 C27 C28 171.5(3) . . . . ?
O10 C27 C28 C29 -73.3(4) . . . . ?
C27 C28 C29 C30 -178.4(3) . . . . ?
C3 O2 C30 C29 168.4(4) . . . . ?
C28 C29 C30 O2 -74.4(5) . . . . ?
O1 Zn1 O11 C33 -75.4(10) . . . . ?
O5 Zn1 O11 C33 26.4(9) . . . . ?
N2 Zn1 O11 C33 112.2(9) . . . . ?
N1 Zn1 O11 C33 -163.3(9) . . . . ?
O1 Zn1 O11 C31 -50.3(7) . . . . ?
O5 Zn1 O11 C31 51.4(7) . . . . ?
N2 Zn1 O11 C31 137.3(6) . . . . ?
N1 Zn1 O11 C31 -138.2(7) . . . . ?
O14 Zn3 O12 C31 -126.2(8) . . . . ?
O5 Zn3 O12 C31 -0.7(8) . . . . ?
O15 Zn3 O12 C31 123.4(8) . . . . ?
O14 Zn3 O12 C33 -98.7(10) . . . . ?
O5 Zn3 O12 C33 26.8(10) . . . . ?
O15 Zn3 O12 C33 151.0(10) . . . . ?
C33 O12 C31 O11 -74(3) . . . . ?
Zn3 O12 C31 O11 6.3(15) . . . . ?
C33 O12 C31 C32 95(3) . . . . ?
Zn3 O12 C31 C32 174.4(6) . . . . ?
C33 O11 C31 O12 77(3) . . . . ?
Zn1 O11 C31 O12 -38.1(12) . . . . ?
C33 O11 C31 C32 -91(3) . . . . ?
Zn1 O11 C31 C32 154.0(6) . . . . ?
C31 O11 C33 O12 -65(3) . . . . ?
Zn1 O11 C33 O12 15.9(18) . . . . ?
C31 O11 C33 C34 104(3) . . . . ?
Zn1 O11 C33 C34 -175.3(10) . . . . ?
C31 O12 C33 O11 69(3) . . . . ?
Zn3 O12 C33 O11 -51.4(16) . . . . ?
C31 O12 C33 C34 -100(3) . . . . ?
Zn3 O12 C33 C34 140.4(11) . . . . ?
O9 Zn2 O13 C35 82.4(4) . . . . ?
O6 Zn2 O13 C35 -13.9(4) . . . . ?
N3 Zn2 O13 C35 -99.5(4) . . . . ?
N4 Zn2 O13 C35 170.5(4) . . . . ?
O12 Zn3 O14 C35 -164.3(4) . . . . ?
O5 Zn3 O14 C35 97.6(4) . . . . ?
O15 Zn3 O14 C35 -72.6(4) . . . . ?
O6 Zn3 O14 C35 18.4(4) . . . . ?
Zn3 O14 C35 O13 20.2(6) . . . . ?
Zn3 O14 C35 C36 -161.3(3) . . . . ?
Zn2 O13 C35 O14 -23.5(7) . . . . ?
Zn2 O13 C35 C36 158.0(3) . . . . ?
O12 Zn3 O15 C37 41.2(3) . . . . ?
O14 Zn3 O15 C37 -49.5(3) . . . . ?
O5 Zn3 O15 C37 140.1(3) . . . . ?
O6 Zn3 O15 C37 -140.8(3) . . . . ?
