#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:40:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178819 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/73/4107324.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_4107324
loop_
_publ_author_name
'Hiroyuki Miyake'
'Hiroshi Kamon'
'Ikuko Miyahara'
'Hideki Sugimoto'
'Hiroshi Tsukube'
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Science
Osaka City University
3-3-138 Sugimoto, Sumiyoshi-ku, 
Osaka 558-8585, Japan
;
_publ_contact_author_name        'Prof. Hiroyuki Miyake'
_publ_section_title
;
 Time-Programmed Peptide Helix Inversion of a Synthetic Metal Complex
 Triggered by an Achiral NO3- Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              792
_journal_page_last               793
_journal_paper_doi               10.1021/ja0768385
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'C72 H94 Zn N13 O17, N O3, C2 H3 N, 5(C H Cl3)'
_chemical_formula_sum            'C79 H102 Cl15 N15 O20 Zn'
_chemical_formula_weight         2178.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.6682(8)
_cell_length_b                   15.6682(8)
_cell_length_c                   37.154(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7899.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004(Burla et al.,2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       oscilation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            39353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             3378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.417
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.660
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.660
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          4.169
_refine_ls_shift/su_mean         0.224
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3496
_refine_ls_wR_factor_ref         0.3531
_reflns_number_gt                8537
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0768385-file002.cif
_cod_data_source_block           '[Zn(L2)(NO3)](NO3)(CH3CN)(CHCl3)5'
_cod_database_code               4107324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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 -0.18212(3) 0.0000 0.3333 0.02782(9) Uani 1 2 d S . .
N1 N -0.09670(15) -0.02570(14) 0.29438(6) 0.0288(6) Uani 1 1 d . . .
C1 C -0.1343(2) -0.13104(18) 0.28407(9) 0.0408(9) Uani 1 1 d . . .
H1 H -0.1082 -0.1336 0.2610 0.061 Uiso 1 1 calc R . .
H2 H -0.2050 -0.1651 0.2829 0.061 Uiso 1 1 calc R . .
H3 H -0.1139 -0.1619 0.3017 0.061 Uiso 1 1 calc R . .
C2 C 0.00099(18) 0.0146(2) 0.31372(7) 0.0338(8) Uani 1 1 d . . .
H4 H 0.0399 -0.0102 0.3023 0.041 Uiso 1 1 calc R . .
H5 H 0.0371 0.0859 0.3118 0.041 Uiso 1 1 calc R . .
C3 C -0.0847(2) 0.03762(18) 0.26316(7) 0.0351(8) Uani 1 1 d . . .
H6 H -0.0260 0.0503 0.2495 0.042 Uiso 1 1 calc R . .
C4 C -0.1753(2) -0.0080(2) 0.23815(9) 0.0449(9) Uani 1 1 d . . .
H7 H -0.1940 -0.0752 0.2330 0.067 Uiso 1 1 calc R . .
H8 H -0.1594 0.0288 0.2161 0.067 Uiso 1 1 calc R . .
H9 H -0.2291 -0.0061 0.2498 0.067 Uiso 1 1 calc R . .
C5 C -0.07082(16) 0.13278(17) 0.27814(8) 0.0304(7) Uani 1 1 d . . .
O1 O -0.10841(11) 0.13382(11) 0.30883(5) 0.0279(5) Uani 1 1 d . . .
N2 N -0.02220(14) 0.21431(13) 0.25938(6) 0.0256(5) Uani 1 1 d . . .
H10 H 0.0048 0.2125 0.2395 0.031 Uiso 1 1 calc R . .
C6 C -0.01225(15) 0.30819(17) 0.27110(7) 0.0267(6) Uani 1 1 d . . .
C7 C 0.06174(17) 0.38728(18) 0.24555(7) 0.0305(7) Uani 1 1 d . . .
H11 H 0.1231 0.3875 0.2464 0.046 Uiso 1 1 calc R . .
H12 H 0.0723 0.4507 0.2527 0.046 Uiso 1 1 calc R . .
H13 H 0.0363 0.3733 0.2214 0.046 Uiso 1 1 calc R . .
C8 C -0.11300(16) 0.30382(19) 0.26786(7) 0.0322(7) Uani 1 1 d . . .
H14 H -0.1370 0.2868 0.2436 0.048 Uiso 1 1 calc R . .
H15 H -0.1051 0.3670 0.2738 0.048 Uiso 1 1 calc R . .
H16 H -0.1593 0.2550 0.2841 0.048 Uiso 1 1 calc R . .
C9 C 0.03414(15) 0.33148(15) 0.30842(7) 0.0251(6) Uani 1 1 d . . .
O2 O 0.10313(10) 0.31881(11) 0.31567(5) 0.0271(4) Uani 1 1 d . . .
N3 N -0.00013(13) 0.37264(14) 0.33293(6) 0.0262(5) Uani 1 1 d . . .
H17 H -0.0539 0.3732 0.3288 0.031 Uiso 1 1 calc R . .
C10 C 0.05270(15) 0.41382(15) 0.36478(7) 0.0252(6) Uani 1 1 d . . .
C11 C 0.01704(17) 0.39837(16) 0.39881(7) 0.0278(6) Uani 1 1 d . . .
H18 H 0.0648 0.4351 0.4159 0.033 Uiso 1 1 calc R . .
C12 C -0.0785(2) 0.3375(2) 0.41397(7) 0.0382(8) Uani 1 1 d . . .
C13 C -0.15799(17) 0.25795(17) 0.39620(8) 0.0393(7) Uani 1 1 d . . .
H19 H -0.1507 0.2436 0.3725 0.047 Uiso 1 1 calc R . .
C14 C -0.2474(2) 0.2006(2) 0.41391(9) 0.0465(9) Uani 1 1 d . . .
H20 H -0.3006 0.1494 0.4020 0.056 Uiso 1 1 calc R . .
C15 C -0.2557(2) 0.2212(3) 0.44938(10) 0.0569(10) Uani 1 1 d . . .
H21 H -0.3138 0.1801 0.4616 0.068 Uiso 1 1 calc R . .
C16 C -0.1837(3) 0.2975(3) 0.46682(10) 0.0700(14) Uani 1 1 d . . .
H22 H -0.1935 0.3121 0.4902 0.084 Uiso 1 1 calc R . .
C17 C -0.0952(3) 0.3544(3) 0.44998(9) 0.0675(14) Uani 1 1 d . . .
H23 H -0.0443 0.4058 0.4627 0.081 Uiso 1 1 calc R . .
C18 C 0.16114(16) 0.48868(18) 0.36070(7) 0.0308(7) Uani 1 1 d . . .
O3 O 0.22146(12) 0.50281(14) 0.38442(5) 0.0372(5) Uani 1 1 d . . .
N4 N 0.18603(13) 0.53474(13) 0.32879(5) 0.0234(5) Uani 1 1 d . . .
H24 H 0.1406 0.5234 0.3134 0.028 Uiso 1 1 calc R . .
C19 C 0.29054(16) 0.60502(18) 0.31951(9) 0.0334(7) Uani 1 1 d . . .
C20 C 0.29494(19) 0.6210(2) 0.27858(9) 0.0405(8) Uani 1 1 d . . .
H25 H 0.2750 0.5596 0.2665 0.061 Uiso 1 1 calc R . .
H26 H 0.3611 0.6683 0.2717 0.061 Uiso 1 1 calc R . .
H27 H 0.2515 0.6449 0.2720 0.061 Uiso 1 1 calc R . .
C21 C 0.3319(2) 0.7029(2) 0.33921(11) 0.0475(9) Uani 1 1 d . . .
H28 H 0.2818 0.7208 0.3412 0.071 Uiso 1 1 calc R . .
H29 H 0.3869 0.7529 0.3260 0.071 Uiso 1 1 calc R . .
H30 H 0.3532 0.6968 0.3628 0.071 Uiso 1 1 calc R . .
C22 C 0.35486(16) 0.55821(19) 0.32750(7) 0.0296(7) Uani 1 1 d . . .
O4 O 0.43944(12) 0.60863(14) 0.33596(6) 0.0373(6) Uani 1 1 d . . .
N5 N 0.31388(13) 0.45954(14) 0.32224(6) 0.0274(5) Uani 1 1 d . . .
H31 H 0.2542 0.4254 0.3147 0.033 Uiso 1 1 calc R . .
C23 C 0.37043(15) 0.41283(17) 0.32929(7) 0.0266(6) Uani 1 1 d . . .
C24 C 0.39879(15) 0.37211(18) 0.30452(7) 0.0297(6) Uani 1 1 d . . .
H32 H 0.4354 0.3447 0.3133 0.036 Uiso 1 1 calc R . .
C25 C 0.38264(19) 0.3624(2) 0.26532(8) 0.0418(8) Uani 1 1 d . . .
C26 C 0.4492(2) 0.3572(2) 0.24321(9) 0.0460(9) Uani 1 1 d . . .
H33 H 0.5036 0.3583 0.2537 0.055 Uiso 1 1 calc R . .
C27 C 0.4410(3) 0.3505(3) 0.20631(10) 0.0695(13) Uani 1 1 d . . .
H34 H 0.4907 0.3526 0.1919 0.083 Uiso 1 1 calc R . .
C28 C 0.3544(3) 0.3403(3) 0.19148(9) 0.0688(14) Uani 1 1 d . . .
H35 H 0.3432 0.3308 0.1668 0.083 Uiso 1 1 calc R . .
C29 C 0.2864(2) 0.3444(3) 0.21310(11) 0.0749(11) Uani 1 1 d . . .
H36 H 0.2309 0.3408 0.2025 0.090 Uiso 1 1 calc R . .
C30 C 0.2958(2) 0.3535(3) 0.24913(10) 0.0703(11) Uani 1 1 d . . .
H37 H 0.2469 0.3539 0.2632 0.084 Uiso 1 1 calc R . .
C31 C 0.39408(16) 0.40671(19) 0.36836(7) 0.0310(7) Uani 1 1 d . . .
O5 O 0.46915(12) 0.40281(13) 0.37694(5) 0.0339(5) Uani 1 1 d . . .
N6 N 0.32984(15) 0.40050(18) 0.39245(6) 0.0355(7) Uani 1 1 d . . .
H38 H 0.2807 0.4058 0.3850 0.043 Uiso 1 1 calc R . .
C32 C 0.33581(19) 0.3852(3) 0.43090(8) 0.0485(10) Uani 1 1 d . . .
C33 C 0.2318(2) 0.3384(2) 0.44666(8) 0.0428(9) Uani 1 1 d . . .
H39 H 0.1873 0.2839 0.4319 0.064 Uiso 1 1 calc R . .
H40 H 0.2109 0.3866 0.4474 0.064 Uiso 1 1 calc R . .
H41 H 0.2319 0.3155 0.4706 0.064 Uiso 1 1 calc R . .
C34 C 0.4003(3) 0.4837(3) 0.44950(9) 0.0650(15) Uani 1 1 d . . .
H42 H 0.3927 0.4750 0.4751 0.098 Uiso 1 1 calc R . .
H43 H 0.3807 0.5301 0.4420 0.098 Uiso 1 1 calc R . .
H44 H 0.4680 0.5082 0.4431 0.098 Uiso 1 1 calc R . .
C35 C 0.3830(2) 0.3236(3) 0.43934(10) 0.0580(12) Uani 1 1 d . . .
O6 O 0.4469(2) 0.3430(3) 0.45945(7) 0.0918(10) Uani 1 1 d . . .
O7 O 0.3329(2) 0.24066(18) 0.42153(8) 0.0697(9) Uani 1 1 d . . .
C36 C 0.3755(4) 0.1746(4) 0.42732(18) 0.092(2) Uani 1 1 d . . .
H45 H 0.4294 0.1928 0.4110 0.139 Uiso 1 1 calc R . .
H46 H 0.3256 0.1074 0.4230 0.139 Uiso 1 1 calc R . .
H47 H 0.3987 0.1814 0.4516 0.139 Uiso 1 1 calc R . .
O8 O -0.32119(17) -0.03821(17) 0.30826(8) 0.0574(8) Uani 1 1 d . . .
N7 N -0.3430(3) 0.0000 0.3333 0.0610(13) Uani 1 2 d S . .
O9 O -0.4246(3) 0.0000 0.3333 0.117(2) Uani 1 2 d S . .
O10 O 0.03655(15) 0.16716(16) 0.19379(6) 0.0526(6) Uani 1 1 d . . .
N8 N 0.0000 0.1874(3) 0.1667 0.0566(12) Uani 1 2 d S . .
O11 O 0.0710(4) 0.2864(3) 0.15712(14) 0.0595(16) Uani 0.50 1 d P . .
N9 N 0.6716(6) 0.4378(6) 0.1701(2) 0.084(2) Uiso 0.50 1 d P . .
C37 C 0.7035(7) 0.3835(7) 0.1668(3) 0.076(2) Uiso 0.50 1 d P . .
C38 C 0.7491(7) 0.3308(7) 0.1557(3) 0.074(2) Uiso 0.50 1 d P . .
H48 H 0.7949 0.3353 0.1739 0.112 Uiso 0.50 1 calc PR . .
H49 H 0.7837 0.3580 0.1336 0.112 Uiso 0.50 1 calc PR . .
H50 H 0.7001 0.2630 0.1521 0.112 Uiso 0.50 1 calc PR . .
C39 C 0.5186(4) 0.0720(5) 0.24905(18) 0.1003(17) Uiso 1 1 d . . .
H51 H 0.5607 0.0889 0.2277 0.120 Uiso 0.25 1 calc PR A 1
H52 H 0.5078 0.0444 0.2734 0.120 Uiso 0.75 1 calc PR A 2
Cl1 Cl 0.46964(13) 0.14569(13) 0.24682(5) 0.1132(5) Uiso 1 1 d . B .
Cl2 Cl 0.64144(15) 0.12118(16) 0.23865(6) 0.1040(6) Uiso 0.75 1 d P B 2
Cl3 Cl 0.45108(14) -0.02865(14) 0.21764(6) 0.0971(7) Uani 0.75 1 d P B 2
Cl4 Cl 0.579(3) 0.072(3) 0.2778(12) 0.44(2) Uiso 0.25 1 d P . 1
Cl5 Cl 0.4290(8) -0.0431(8) 0.2419(3) 0.152(3) Uiso 0.25 1 d P B 1
C40 C 0.2692(10) 0.0157(10) 0.3460(4) 0.108(4) Uiso 0.50 1 d P . .
Cl6 Cl 0.2562(5) 0.0995(4) 0.33717(17) 0.162(2) Uiso 0.50 1 d P . .
Cl7 Cl 0.1803(3) -0.0963(3) 0.34403(12) 0.1218(11) Uiso 0.50 1 d P . .
Cl8 Cl 0.3739(7) -0.0116(10) 0.3248(4) 0.267(5) Uiso 0.50 1 d P . .
H55 H 0.2991 0.0350 0.3701 1.2(7) Uiso 0.50 1 d P . .
C41 C 0.1567(5) 0.0555(5) 0.19605(16) 0.0966(17) Uiso 1 1 d . . .
H53 H 0.1175 0.0792 0.1835 0.116 Uiso 0.50 1 calc PR C 1
H54 H 0.1420 0.1063 0.1879 0.116 Uiso 0.50 1 calc PR C 2
Cl9 Cl 0.2236(10) 0.1367(10) 0.2338(3) 0.307(6) Uiso 0.50 1 d P D 1
Cl10 Cl 0.0815(5) -0.0525(5) 0.21826(17) 0.173(2) Uiso 0.50 1 d P D 1
Cl11 Cl 0.2291(3) 0.0310(3) 0.16459(10) 0.1084(10) Uiso 0.50 1 d P D 1
Cl12 Cl 0.18995(19) 0.07574(19) 0.23992(8) 0.0846(7) Uiso 0.50 1 d P D 2
Cl13 Cl 0.0516(3) -0.0597(3) 0.19054(11) 0.1165(11) Uiso 0.50 1 d P . 2
Cl14 Cl 0.25697(17) 0.06738(17) 0.17205(7) 0.0726(6) Uiso 0.50 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O1 173.99(11) . 4
O1 Zn1 N1 96.86(8) . 4
O1 Zn1 N1 78.77(8) . .
N1 Zn1 N1 88.07(12) 4 .
O1 Zn1 O8 91.39(9) . 4
N1 Zn1 O8 107.16(10) 4 4
N1 Zn1 O8 162.88(10) . 4
O1 Zn1 O8 93.83(8) . .
O1 Zn1 O8 91.39(9) 4 .
N1 Zn1 O8 162.89(10) 4 .
N1 Zn1 O8 107.15(10) . .
O8 Zn1 O8 59.12(16) 4 .
O1 Zn1 N7 93.00(6) . .
N1 Zn1 N7 135.97(6) . .
C3 N1 C1 112.8(2) . .
C3 N1 C2 109.28(18) . .
C1 N1 C2 109.9(3) . .
C3 N1 Zn1 106.6(2) . .
C1 N1 Zn1 116.19(16) . .
C2 N1 Zn1 101.38(16) . .
N1 C1 H1 109.5 . .
N1 C1 H2 109.5 . .
H1 C1 H2 109.5 . .
N1 C1 H3 109.5 . .
H1 C1 H3 109.5 . .
H2 C1 H3 109.5 . .
C2 C2 N1 111.29(16) 4 .
C2 C2 H4 109.4 4 .
N1 C2 H4 109.4 . .
C2 C2 H5 109.4 4 .
N1 C2 H5 109.4 . .
H4 C2 H5 108.0 . .
N1 C3 C5 106.4(2) . .
N1 C3 C4 112.57(19) . .
C5 C3 C4 109.1(3) . .
N1 C3 H6 109.6 . .
C5 C3 H6 109.6 . .
C4 C3 H6 109.6 . .
C3 C4 H7 109.5 . .
C3 C4 H8 109.5 . .
H7 C4 H8 109.5 . .
C3 C4 H9 109.5 . .
H7 C4 H9 109.5 . .
H8 C4 H9 109.5 . .
O1 C5 N2 120.3(2) . .
O1 C5 C3 120.1(2) . .
N2 C5 C3 119.6(2) . .
C5 O1 Zn1 114.27(16) . .
C5 N2 C6 122.5(2) . .
C5 N2 H10 118.7 . .
C6 N2 H10 118.7 . .
N2 C6 C9 108.0(2) . .
N2 C6 C7 106.6(2) . .
C9 C6 C7 107.04(16) . .
N2 C6 C8 109.74(18) . .
C9 C6 C8 115.8(2) . .
C7 C6 C8 109.3(2) . .
C6 C7 H11 109.5 . .
C6 C7 H12 109.5 . .
H11 C7 H12 109.5 . .
C6 C7 H13 109.5 . .
H11 C7 H13 109.5 . .
H12 C7 H13 109.5 . .
C6 C8 H14 109.5 . .
C6 C8 H15 109.5 . .
H14 C8 H15 109.5 . .
C6 C8 H16 109.5 . .
H14 C8 H16 109.5 . .
H15 C8 H16 109.5 . .
O2 C9 N3 121.1(2) . .
O2 C9 C6 121.1(2) . .
N3 C9 C6 117.7(2) . .
C9 N3 C10 119.8(2) . .
C9 N3 H17 120.1 . .
C10 N3 H17 120.1 . .
C11 C10 N3 127.55(18) . .
C11 C10 C18 115.8(2) . .
N3 C10 C18 116.6(2) . .
C10 C11 C12 133.5(2) . .
C10 C11 H18 113.3 . .
C12 C11 H18 113.2 . .
C17 C12 C13 116.4(3) . .
C17 C12 C11 118.6(3) . .
C13 C12 C11 125.0(3) . .
C14 C13 C12 120.5(3) . .
C14 C13 H19 119.7 . .
C12 C13 H19 119.8 . .
C15 C14 C13 118.8(3) . .
C15 C14 H20 120.6 . .
C13 C14 H20 120.6 . .
C16 C15 C14 122.6(3) . .
C16 C15 H21 118.7 . .
C14 C15 H21 118.7 . .
C15 C16 C17 119.3(4) . .
C15 C16 H22 120.3 . .
C17 C16 H22 120.4 . .
C16 C17 C12 122.2(3) . .
C16 C17 H23 118.9 . .
C12 C17 H23 118.9 . .
O3 C18 N4 123.16(19) . .
O3 C18 C10 122.1(2) . .
N4 C18 C10 114.7(2) . .
C18 N4 C19 121.3(2) . .
C18 N4 H24 119.3 . .
C19 N4 H24 119.3 . .
N4 C19 C21 113.1(2) . .
N4 C19 C20 107.0(2) . .
C21 C19 C20 110.5(2) . .
N4 C19 C22 110.0(2) . .
C21 C19 C22 109.7(2) . .
C20 C19 C22 106.3(2) . .
C19 C20 H25 109.5 . .
C19 C20 H26 109.4 . .
H25 C20 H26 109.5 . .
C19 C20 H27 109.5 . .
H25 C20 H27 109.5 . .
H26 C20 H27 109.5 . .
C19 C21 H28 109.5 . .
C19 C21 H29 109.4 . .
H28 C21 H29 109.5 . .
C19 C21 H30 109.5 . .
H28 C21 H30 109.5 . .
H29 C21 H30 109.5 . .
O4 C22 N5 121.7(3) . .
O4 C22 C19 120.5(2) . .
N5 C22 C19 117.62(19) . .
C22 N5 C23 119.70(19) . .
C22 N5 H31 120.1 . .
C23 N5 H31 120.2 . .
C24 C23 N5 124.5(2) . .
C24 C23 C31 119.1(3) . .
N5 C23 C31 116.3(2) . .
C23 C24 C25 131.2(3) . .
C23 C24 H32 114.4 . .
C25 C24 H32 114.4 . .
C26 C25 C30 117.4(3) . .
C26 C25 C24 120.4(3) . .
C30 C25 C24 122.2(3) . .
C25 C26 C27 124.1(3) . .
C25 C26 H33 117.9 . .
C27 C26 H33 117.9 . .
C26 C27 C28 116.7(4) . .
C26 C27 H34 121.7 . .
C28 C27 H34 121.7 . .
C29 C28 C27 120.0(3) . .
C29 C28 H35 119.9 . .
C27 C28 H35 120.1 . .
C28 C29 C30 123.0(4) . .
C28 C29 H36 118.5 . .
C30 C29 H36 118.5 . .
C29 C30 C25 118.5(4) . .
C29 C30 H37 120.7 . .
C25 C30 H37 120.8 . .
O5 C31 N6 121.9(3) . .
O5 C31 C23 121.0(2) . .
N6 C31 C23 117.1(2) . .
C31 N6 C32 124.7(3) . .
C31 N6 H38 117.6 . .
C32 N6 H38 117.7 . .
N6 C32 C35 113.5(3) . .
N6 C32 C34 110.0(3) . .
C35 C32 C34 105.3(3) . .
N6 C32 C33 108.2(2) . .
C35 C32 C33 111.0(3) . .
C34 C32 C33 108.6(3) . .
C32 C33 H39 109.4 . .
C32 C33 H40 109.5 . .
H39 C33 H40 109.5 . .
C32 C33 H41 109.5 . .
H39 C33 H41 109.5 . .
H40 C33 H41 109.5 . .
C32 C34 H42 109.5 . .
C32 C34 H43 109.5 . .
H42 C34 H43 109.5 . .
C32 C34 H44 109.4 . .
H42 C34 H44 109.5 . .
H43 C34 H44 109.5 . .
O6 C35 O7 126.4(5) . .
O6 C35 C32 126.8(4) . .
O7 C35 C32 106.7(3) . .
C35 O7 C36 111.0(4) . .
O7 C36 H45 109.5 . .
O7 C36 H46 109.5 . .
H45 C36 H46 109.5 . .
O7 C36 H47 109.5 . .
H45 C36 H47 109.5 . .
H46 C36 H47 109.5 . .
N7 O8 Zn1 91.4(2) . .
O8 N7 O8 118.0(4) 4 .
O8 N7 O9 121.0(2) 4 .
O8 N7 O9 121.0(2) . .
O8 N7 Zn1 59.0(2) 4 .
O8 N7 Zn1 59.0(2) . .
O9 N7 Zn1 180.000(1) . .
N7 O9 Cl4 102.7(13) . 1_455
N7 O9 Cl4 102.7(13) . 4_455
Cl4 O9 Cl4 155(3) 1_455 4_455
O10 N8 O10 123.5(4) 5 .
O10 N8 O11 105.3(3) 5 5
O10 N8 O11 113.3(3) . 5
O10 N8 O11 113.3(3) 5 .
O10 N8 O11 105.3(3) . .
O11 N8 O11 91.8(6) 5 .
N9 C37 C38 167.2(11) . .
C37 C38 H48 109.4 . .
C37 C38 H49 109.6 . .
H48 C38 H49 109.5 . .
C37 C38 H50 109.4 . .
H48 C38 H50 109.5 . .
H49 C38 H50 109.5 . .
Cl4 C39 Cl5 108.8(17) . .
Cl4 C39 Cl1 124(2) . .
Cl5 C39 Cl1 108.1(6) . .
Cl4 C39 Cl2 65.0(18) . .
Cl5 C39 Cl2 126.7(7) . .
Cl1 C39 Cl2 118.3(4) . .
Cl4 C39 Cl3 125.6(19) . .
Cl1 C39 Cl3 107.3(4) . .
Cl2 C39 Cl3 106.2(4) . .
Cl4 C39 H51 103.4 . .
Cl5 C39 H51 105.2 . .
Cl1 C39 H51 105.3 . .
Cl3 C39 H51 75.4 . .
Cl5 C39 H52 78.6 . .
Cl1 C39 H52 108.2 . .
Cl2 C39 H52 108.2 . .
Cl3 C39 H52 108.2 . .
H51 C39 H52 143.1 . .
C39 Cl4 O9 144(2) . 1_655
Cl7 C40 Cl7 123.8(10) 4 .
Cl6 C40 Cl7 122.4(11) . .
Cl7 C40 Cl8 108.7(8) 4 4
Cl6 C40 Cl8 126.3(9) . 4
Cl7 C40 Cl8 106.8(11) . 4
Cl7 C40 Cl8 102.9(8) 4 .
Cl6 C40 Cl8 125.9(9) . .
Cl7 C40 Cl8 95.9(9) . .
Cl7 C40 Cl6 105.1(8) 4 4
Cl6 C40 Cl6 107.6(9) . 4
Cl8 C40 Cl6 113.8(10) 4 4
Cl8 C40 Cl6 98.0(8) . 4
C40 C40 H55 159.7(15) 4 .
Cl7 C40 H55 116.5(12) 4 .
Cl6 C40 H55 100.7(12) . .
Cl7 C40 H55 113.3(11) . .
Cl8 C40 H55 76.2(10) 4 .
Cl8 C40 H55 96.2(12) . .
Cl6 C40 H55 131.4(11) 4 .
Cl12 C41 Cl10 73.5(3) . .
Cl12 C41 Cl14 107.3(4) . .
Cl10 C41 Cl14 119.5(6) . .
Cl12 C41 Cl13 110.5(4) . .
Cl14 C41 Cl13 112.8(4) . .
Cl10 C41 Cl9 101.0(5) . .
Cl14 C41 Cl9 98.4(6) . .
Cl13 C41 Cl9 136.6(5) . .
Cl12 C41 Cl11 119.8(5) . .
Cl10 C41 Cl11 107.3(5) . .
Cl13 C41 Cl11 94.2(4) . .
Cl9 C41 Cl11 116.2(6) . .
Cl12 C41 H53 126.0 . .
Cl10 C41 H53 110.4 . .
Cl14 C41 H53 114.7 . .
Cl13 C41 H53 83.3 . .
Cl9 C41 H53 111.1 . .
Cl11 C41 H53 110.3 . .
Cl12 C41 H54 108.9 . .
Cl10 C41 H54 128.7 . .
Cl14 C41 H54 108.8 . .
Cl13 C41 H54 108.6 . .
Cl9 C41 H54 87.7 . .
Cl11 C41 H54 113.6 . .
C41 Cl13 Cl13 126.8(3) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0341(16) .
Zn1 N1 2.142(2) .
Zn1 O8 2.161(3) .
Zn1 N7 2.520(5) .
N1 C3 1.476(4) .
N1 C1 1.498(3) .
N1 C2 1.514(3) .
C1 H1 0.9600 .
C1 H2 0.9600 .
C1 H3 0.9600 .
C2 C2 1.510(5) 4
C2 H4 0.9700 .
C2 H5 0.9700 .
C3 C5 1.502(4) .
C3 C4 1.541(4) .
C3 H6 0.9800 .
C4 H7 0.9600 .
C4 H8 0.9600 .
C4 H9 0.9600 .
C5 O1 1.287(3) .
C5 N2 1.313(3) .
N2 C6 1.466(3) .
N2 H10 0.8600 .
C6 C9 1.523(3) .
C6 C7 1.531(3) .
C6 C8 1.550(4) .
C7 H11 0.9600 .
C7 H12 0.9600 .
C7 H13 0.9600 .
C8 H14 0.9600 .
C8 H15 0.9600 .
C8 H16 0.9600 .
C9 O2 1.223(3) .
C9 N3 1.371(4) .
N3 C10 1.402(3) .
N3 H17 0.8600 .
C10 C11 1.354(4) .
C10 C18 1.514(3) .
C11 C12 1.429(3) .
C11 H18 0.9300 .
C12 C17 1.413(5) .
C12 C13 1.410(3) .
C13 C14 1.395(4) .
C13 H19 0.9300 .
C14 C15 1.378(5) .
C14 H20 0.9300 .
C15 C16 1.332(5) .
C15 H21 0.9300 .
C16 C17 1.369(5) .
C16 H22 0.9300 .
C17 H23 0.9300 .
C18 O3 1.229(3) .
C18 N4 1.341(3) .
N4 C19 1.486(3) .
N4 H24 0.8600 .
C19 C21 1.521(4) .
C19 C20 1.537(5) .
C19 C22 1.543(4) .
C20 H25 0.9600 .
C20 H26 0.9600 .
C20 H27 0.9600 .
C21 H28 0.9600 .
C21 H29 0.9600 .
C21 H30 0.9600 .
C22 O4 1.197(3) .
C22 N5 1.359(3) .
N5 C23 1.427(4) .
N5 H31 0.8600 .
C23 C24 1.317(4) .
C23 C31 1.513(4) .
C24 C25 1.473(4) .
C24 H32 0.9300 .
C25 C26 1.361(5) .
C25 C30 1.428(5) .
C26 C27 1.376(5) .
C26 H33 0.9300 .
C27 C28 1.398(7) .
C27 H34 0.9300 .
C28 C29 1.361(6) .
C28 H35 0.9300 .
C29 C30 1.346(5) .
C29 H36 0.9300 .
C30 H37 0.9300 .
C31 O5 1.249(3) .
C31 N6 1.314(4) .
N6 C32 1.459(4) .
N6 H38 0.8600 .
C32 C35 1.514(7) .
C32 C34 1.523(5) .
C32 C33 1.530(4) .
C33 H39 0.9600 .
C33 H40 0.9600 .
C33 H41 0.9600 .
C34 H42 0.9600 .
C34 H43 0.9600 .
C34 H44 0.9600 .
C35 O6 1.162(5) .
C35 O7 1.312(5) .
O7 C36 1.501(8) .
C36 H45 0.9600 .
C36 H46 0.9600 .
C36 H47 0.9600 .
O8 N7 1.244(4) .
N7 O9 1.279(6) .
O10 N8 1.275(3) .
N8 O11 1.430(5) .
N9 C37 1.189(17) .
C37 C38 1.396(18) .
C38 H48 0.9600 .
C38 H49 0.9600 .
C38 H50 0.9600 .
C39 Cl4 1.42(5) .
C39 Cl5 1.661(11) .
C39 Cl1 1.677(9) .
C39 Cl2 1.722(7) .
C39 Cl3 1.816(7) .
C39 H51 0.9800 .
C39 H52 0.9800 .
C40 Cl6 1.463(19) .
C40 Cl7 1.607(13) .
C40 Cl8 2.05(2) .
C40 Cl6 1.886(14) 4
C40 H55 0.987(13) .
C41 Cl12 1.692(7) .
C41 Cl10 1.715(8) .
C41 Cl14 1.734(8) .
C41 Cl13 1.743(6) .
C41 Cl9 1.830(14) .
C41 Cl11 1.799(9) .
C41 H53 0.9800 .
C41 H54 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_4
O1 Zn1 N1 C3 -31.10(13) . .
O1 Zn1 N1 C3 153.07(14) 4 .
N1 Zn1 N1 C3 -128.49(15) 4 .
O8 Zn1 N1 C3 24.8(4) 4 .
O8 Zn1 N1 C3 59.47(15) . .
N7 Zn1 N1 C3 51.51(15) . .
O1 Zn1 N1 C1 -157.8(2) . .
O1 Zn1 N1 C1 26.4(2) 4 .
N1 Zn1 N1 C1 104.8(2) 4 .
O8 Zn1 N1 C1 -101.9(3) 4 .
O8 Zn1 N1 C1 -67.2(2) . .
N7 Zn1 N1 C1 -75.2(2) . .
O1 Zn1 N1 C2 83.20(15) . .
O1 Zn1 N1 C2 -92.62(16) 4 .
N1 Zn1 N1 C2 -14.18(12) 4 .
O8 Zn1 N1 C2 139.1(3) 4 .
O8 Zn1 N1 C2 173.78(15) . .
N7 Zn1 N1 C2 165.82(12) . .
C3 N1 C2 C2 154.1(3) . 4
C1 N1 C2 C2 -81.6(3) . 4
Zn1 N1 C2 C2 41.8(3) . 4
C1 N1 C3 C5 166.7(2) . .
C2 N1 C3 C5 -70.8(3) . .
Zn1 N1 C3 C5 38.0(2) . .
C1 N1 C3 C4 47.3(4) . .
C2 N1 C3 C4 169.8(3) . .
Zn1 N1 C3 C4 -81.4(3) . .
N1 C3 C5 O1 -27.8(3) . .
C4 C3 C5 O1 93.9(3) . .
N1 C3 C5 N2 153.8(2) . .
C4 C3 C5 N2 -84.5(3) . .
N2 C5 O1 Zn1 179.29(19) . .
C3 C5 O1 Zn1 0.9(3) . .
N1 Zn1 O1 C5 103.92(18) 4 .
N1 Zn1 O1 C5 17.27(17) . .
O8 Zn1 O1 C5 -148.62(19) 4 .
O8 Zn1 O1 C5 -89.47(19) . .
N7 Zn1 O1 C5 -119.08(17) . .
O1 C5 N2 C6 -3.1(4) . .
C3 C5 N2 C6 175.3(2) . .
C5 N2 C6 C9 56.6(3) . .
C5 N2 C6 C7 171.4(2) . .
C5 N2 C6 C8 -70.4(3) . .
N2 C6 C9 O2 42.7(2) . .
C7 C6 C9 O2 -71.7(3) . .
C8 C6 C9 O2 166.2(2) . .
N2 C6 C9 N3 -141.11(19) . .
C7 C6 C9 N3 104.4(2) . .
C8 C6 C9 N3 -17.6(3) . .
O2 C9 N3 C10 9.2(3) . .
C6 C9 N3 C10 -166.95(18) . .
C9 N3 C10 C11 -131.6(3) . .
C9 N3 C10 C18 52.2(3) . .
N3 C10 C11 C12 2.2(5) . .
C18 C10 C11 C12 178.4(3) . .
C10 C11 C12 C17 -166.5(4) . .
C10 C11 C12 C13 16.3(6) . .
C17 C12 C13 C14 0.3(5) . .
C11 C12 C13 C14 177.5(3) . .
C12 C13 C14 C15 -2.0(5) . .
C13 C14 C15 C16 4.4(7) . .
C14 C15 C16 C17 -4.7(8) . .
C15 C16 C17 C12 2.8(9) . .
C13 C12 C17 C16 -0.6(7) . .
C11 C12 C17 C16 -178.0(5) . .
C11 C10 C18 O3 30.5(4) . .
N3 C10 C18 O3 -152.8(3) . .
C11 C10 C18 N4 -152.1(3) . .
N3 C10 C18 N4 24.6(4) . .
O3 C18 N4 C19 1.8(4) . .
C10 C18 N4 C19 -175.5(2) . .
C18 N4 C19 C21 -73.5(4) . .
C18 N4 C19 C20 164.6(3) . .
C18 N4 C19 C22 49.5(3) . .
N4 C19 C22 O4 -149.9(2) . .
C21 C19 C22 O4 -24.9(4) . .
C20 C19 C22 O4 94.5(3) . .
N4 C19 C22 N5 34.4(3) . .
C21 C19 C22 N5 159.3(2) . .
C20 C19 C22 N5 -81.2(2) . .
O4 C22 N5 C23 4.4(4) . .
C19 C22 N5 C23 -179.9(2) . .
C22 N5 C23 C24 -113.8(3) . .
C22 N5 C23 C31 69.2(3) . .
N5 C23 C24 C25 -0.1(4) . .
C31 C23 C24 C25 176.8(2) . .
C23 C24 C25 C26 151.7(3) . .
C23 C24 C25 C30 -31.3(4) . .
C30 C25 C26 C27 4.5(5) . .
C24 C25 C26 C27 -178.4(3) . .
C25 C26 C27 C28 -5.4(6) . .
C26 C27 C28 C29 4.6(7) . .
C27 C28 C29 C30 -3.2(7) . .
C28 C29 C30 C25 2.1(6) . .
C26 C25 C30 C29 -2.6(5) . .
C24 C25 C30 C29 -179.7(3) . .
C24 C23 C31 O5 29.8(3) . .
N5 C23 C31 O5 -153.0(2) . .
C24 C23 C31 N6 -146.7(2) . .
N5 C23 C31 N6 30.5(3) . .
O5 C31 N6 C32 -2.2(4) . .
C23 C31 N6 C32 174.3(3) . .
C31 N6 C32 C35 -31.9(4) . .
C31 N6 C32 C34 85.8(4) . .
C31 N6 C32 C33 -155.6(3) . .
N6 C32 C35 O6 129.3(4) . .
C34 C32 C35 O6 8.9(5) . .
C33 C32 C35 O6 -108.5(4) . .
N6 C32 C35 O7 -55.2(3) . .
C34 C32 C35 O7 -175.6(3) . .
C33 C32 C35 O7 67.0(3) . .
O6 C35 O7 C36 -5.9(5) . .
C32 C35 O7 C36 178.6(3) . .
O1 Zn1 O8 N7 -89.33(13) . .
O1 Zn1 O8 N7 93.63(12) 4 .
N1 Zn1 O8 N7 39.3(4) 4 .
N1 Zn1 O8 N7 -168.75(11) . .
O8 Zn1 O8 N7 0.000(1) 4 .
Zn1 O8 N7 O8 0.000(1) . 4
Zn1 O8 N7 O9 180.000(1) . .
O1 Zn1 N7 O8 -87.53(14) . 4
O1 Zn1 N7 O8 92.47(14) 4 4
N1 Zn1 N7 O8 15.56(15) 4 4
N1 Zn1 N7 O8 -164.44(15) . 4
O8 Zn1 N7 O8 180.000(1) . 4
O1 Zn1 N7 O8 92.47(14) . .
O1 Zn1 N7 O8 -87.53(14) 4 .
N1 Zn1 N7 O8 -164.44(15) 4 .
N1 Zn1 N7 O8 15.56(15) . .
O8 Zn1 N7 O8 180.000(1) 4 .
O8 N7 O9 Cl4 125.5(10) 4 1_455
O8 N7 O9 Cl4 -54.5(10) . 1_455
O8 N7 O9 Cl4 -54.5(10) 4 4_455
O8 N7 O9 Cl4 125.5(10) . 4_455
Cl5 C39 Cl4 O9 -37(6) . 1_655
Cl1 C39 Cl4 O9 92(5) . 1_655
Cl2 C39 Cl4 O9 -160(6) . 1_655
Cl3 C39 Cl4 O9 -67(6) . 1_655
C40 C40 Cl6 Cl7 -37.7(12) 4 4
Cl7 C40 Cl6 Cl7 -101.6(11) . 4
Cl8 C40 Cl6 Cl7 51.1(13) 4 4
Cl8 C40 Cl6 Cl7 26.0(12) . 4
Cl6 C40 Cl6 Cl7 -88.2(10) 4 4
Cl7 C40 Cl6 C40 37.7(12) 4 4
Cl7 C40 Cl6 C40 -63.9(12) . 4
Cl8 C40 Cl6 C40 88.7(15) 4 4
Cl8 C40 Cl6 C40 63.7(13) . 4
Cl6 C40 Cl6 C40 -50.5(10) 4 4
C40 C40 Cl7 Cl6 -38.8(10) 4 4
Cl7 C40 Cl7 Cl6 12.5(16) 4 4
Cl6 C40 Cl7 Cl6 42.6(15) . 4
Cl8 C40 Cl7 Cl6 -114.7(11) 4 4
Cl8 C40 Cl7 Cl6 -97.3(11) . 4
Cl7 C40 Cl7 C40 51.4(14) 4 4
Cl6 C40 Cl7 C40 81.4(13) . 4
Cl8 C40 Cl7 C40 -75.9(7) 4 4
Cl8 C40 Cl7 C40 -58.4(6) . 4
Cl6 C40 Cl7 C40 38.8(10) 4 4
C40 C40 Cl8 Cl8 178(3) 4 4
Cl7 C40 Cl8 Cl8 109(2) 4 4
Cl6 C40 Cl8 Cl8 98(2) . 4
Cl7 C40 Cl8 Cl8 -124(2) . 4
Cl6 C40 Cl8 Cl8 -143(2) 4 4
Cl7 C40 Cl8 C40 -68.6(16) 4 4
Cl6 C40 Cl8 C40 -79.6(18) . 4
Cl7 C40 Cl8 C40 58.1(13) . 4
Cl8 C40 Cl8 C40 -178(3) 4 4
Cl6 C40 Cl8 C40 39.0(12) 4 4
Cl12 C41 Cl13 Cl13 161.6(3) . 5
Cl10 C41 Cl13 Cl13 172.4(7) . 5
Cl14 C41 Cl13 Cl13 -78.3(6) . 5
Cl9 C41 Cl13 Cl13 149.4(10) . 5
Cl11 C41 Cl13 Cl13 -74.4(5) . 5
