#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005453.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_7005453
loop_
_publ_author_name
'Kuil, Mark'
'Goudriaan, P. Elsbeth'
'Kleij, Arjan W.'
'Tooke, Duncan M.'
'Spek, Anthony L.'
'van Leeuwen, Piet W. N. M.'
'Reek, Joost N. H.'
_publ_section_title
;
 Rigid bis-zinc(II) salphen building blocks for the formation of
 template-assisted bidentate ligands and their application in
 catalysis.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2311
_journal_page_last               2320
_journal_paper_doi               10.1039/b702375h
_journal_year                    2007
_chemical_formula_moiety         'C100 H114 N6 O4 P2 Zn2, 0.8(C H2 Cl2)'
_chemical_formula_sum            'C100.8 H115.6 Cl1.6 N6 O4 P2 Zn2'
_chemical_formula_weight         1724.59
_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                110.621(8)
_cell_angle_beta                 107.510(10)
_cell_angle_gamma                96.557(12)
_cell_formula_units_Z            2
_cell_length_a                   16.799(2)
_cell_length_b                   18.411(3)
_cell_length_c                   20.4292(18)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.490
_cell_measurement_theta_min      3.438
_cell_volume                     5465.4(14)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123114
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1823.2
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         14272
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0515
_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)+(0.0740P)²+5.6607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                10808
_reflns_number_total             14272
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b702375h.txt
_cod_data_source_block           s3366a
_cod_original_formula_sum        'C100.80 H115.60 Cl1.60 N6 O4 P2 Zn2'
_cod_database_code               7005453
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 0.13253(3) 0.07486(3) 0.22378(2) 0.02499(14) Uani 1 1 d . . .
P1 P 0.18827(8) -0.24771(7) 0.15753(7) 0.0441(3) Uani 1 1 d . . .
O1 O 0.21321(17) 0.17778(16) 0.29636(14) 0.0330(7) Uani 1 1 d . . .
O2 O 0.08993(15) 0.05604(15) 0.29747(13) 0.0264(6) Uani 1 1 d . . .
N1 N 0.2134(2) -0.00469(19) 0.22153(17) 0.0288(8) Uani 1 1 d . . .
N2 N 0.12474(18) 0.11090(18) 0.13730(16) 0.0238(7) Uani 1 1 d . . .
N3 N 0.01721(18) -0.00431(18) 0.13970(16) 0.0231(7) Uani 1 1 d . . .
C1 C 0.1690(3) -0.2634(3) 0.2358(3) 0.0449(12) Uani 1 1 d . . .
C2 C 0.1264(3) -0.2191(3) 0.2782(3) 0.0535(13) Uani 1 1 d . . .
H2 H 0.1068 -0.1763 0.2682 0.064 Uiso 1 1 calc R . .
C3 C 0.1123(4) -0.2369(3) 0.3346(3) 0.0607(14) Uani 1 1 d . . .
H3 H 0.0818 -0.2070 0.3623 0.073 Uiso 1 1 calc R . .
C4 C 0.1416(4) -0.2969(4) 0.3513(3) 0.0741(17) Uani 1 1 d . . .
H4 H 0.1321 -0.3084 0.3905 0.089 Uiso 1 1 calc R . .
C5 C 0.1850(5) -0.3404(4) 0.3108(4) 0.091(2) Uani 1 1 d . . .
H5 H 0.2053 -0.3824 0.3217 0.109 Uiso 1 1 calc R . .
C6 C 0.1991(4) -0.3230(3) 0.2544(3) 0.0701(16) Uani 1 1 d . . .
H6 H 0.2303 -0.3527 0.2276 0.084 Uiso 1 1 calc R . .
C7 C 0.0794(3) -0.2614(2) 0.0928(2) 0.0379(11) Uani 1 1 d . . .
C8 C 0.0048(3) -0.2970(3) 0.0963(3) 0.0516(13) Uani 1 1 d . . .
H8 H 0.0084 -0.3128 0.1365 0.062 Uiso 1 1 calc R . .
C9 C -0.0747(3) -0.3101(3) 0.0428(3) 0.0621(15) Uani 1 1 d . . .
H9 H -0.1253 -0.3339 0.0468 0.074 Uiso 1 1 calc R . .
C10 C -0.0810(3) -0.2886(3) -0.0166(3) 0.0545(13) Uani 1 1 d . . .
H10 H -0.1358 -0.2983 -0.0538 0.065 Uiso 1 1 calc R . .
C11 C -0.0085(3) -0.2535(3) -0.0217(3) 0.0527(13) Uani 1 1 d . . .
H11 H -0.0126 -0.2384 -0.0623 0.063 Uiso 1 1 calc R . .
C12 C 0.0711(3) -0.2399(3) 0.0325(3) 0.0516(13) Uani 1 1 d . . .
H12 H 0.1214 -0.2154 0.0285 0.062 Uiso 1 1 calc R . .
C13 C 0.2303(3) -0.1385(3) 0.1981(2) 0.0367(11) Uani 1 1 d . . .
C14 C 0.1807(3) -0.0839(2) 0.1923(2) 0.0321(10) Uani 1 1 d . . .
H14 H 0.1202 -0.1040 0.1662 0.039 Uiso 1 1 calc R . .
C15 C 0.2980(3) 0.0231(3) 0.2586(2) 0.0431(12) Uani 1 1 d . . .
H15 H 0.3219 0.0793 0.2804 0.052 Uiso 1 1 calc R . .
C16 C 0.3519(3) -0.0262(3) 0.2665(3) 0.0631(16) Uani 1 1 d . . .
H16 H 0.4121 -0.0044 0.2930 0.076 Uiso 1 1 calc R . .
C17 C 0.3185(3) -0.1065(3) 0.2362(3) 0.0570(14) Uani 1 1 d . . .
H17 H 0.3557 -0.1411 0.2411 0.068 Uiso 1 1 calc R . .
C18 C -0.0577(2) -0.0591(2) 0.0013(2) 0.0253(9) Uani 1 1 d . . .
H18 H -0.0975 -0.0990 0.0026 0.030 Uiso 1 1 calc R . .
C19 C 0.0054(2) -0.0046(2) 0.0674(2) 0.0228(9) Uani 1 1 d . . .
C20 C 0.0641(2) 0.0567(2) 0.0674(2) 0.0242(9) Uani 1 1 d . . .
C21 C 0.1711(2) 0.1782(2) 0.1464(2) 0.0272(9) Uani 1 1 d . . .
H21 H 0.1638 0.1870 0.1021 0.033 Uiso 1 1 calc R . .
C22 C 0.2311(2) 0.2400(2) 0.2146(2) 0.0263(9) Uani 1 1 d . A .
C23 C 0.2491(2) 0.2378(2) 0.2868(2) 0.0275(9) Uani 1 1 d . . .
C24 C 0.3096(2) 0.3057(2) 0.3509(2) 0.0267(9) Uani 1 1 d . . .
C25 C 0.3322(3) 0.3063(3) 0.4301(2) 0.0385(11) Uani 1 1 d . . .
C26 C 0.4000(3) 0.3833(3) 0.4910(2) 0.0560(14) Uani 1 1 d . . .
H26A H 0.4529 0.3872 0.4801 0.084 Uiso 1 1 calc R . .
H26B H 0.4127 0.3813 0.5404 0.084 Uiso 1 1 calc R . .
H26C H 0.3774 0.4301 0.4913 0.084 Uiso 1 1 calc R . .
C27 C 0.2507(3) 0.3016(3) 0.4495(3) 0.0524(13) Uani 1 1 d . . .
H27A H 0.2267 0.3472 0.4473 0.079 Uiso 1 1 calc R . .
H27B H 0.2654 0.3032 0.5002 0.079 Uiso 1 1 calc R . .
H27C H 0.2080 0.2516 0.4132 0.079 Uiso 1 1 calc R . .
C28 C 0.3707(3) 0.2351(3) 0.4333(2) 0.0510(13) Uani 1 1 d . . .
H28A H 0.3266 0.1849 0.4005 0.077 Uiso 1 1 calc R . .
H28B H 0.3906 0.2393 0.4850 0.077 Uiso 1 1 calc R . .
H28C H 0.4194 0.2358 0.4163 0.077 Uiso 1 1 calc R . .
C29 C 0.3471(3) 0.3682(2) 0.3389(2) 0.0352(10) Uani 1 1 d . . .
H29 H 0.3862 0.4131 0.3819 0.042 Uiso 1 1 calc R . .
C30 C 0.3322(3) 0.3711(3) 0.2682(2) 0.0397(11) Uani 1 1 d . A .
C31 C 0.3791(4) 0.4426(3) 0.2620(3) 0.0698(13) Uani 1 1 d U . .
C32 C 0.3640(6) 0.5227(6) 0.3188(5) 0.0772(19) Uani 0.60 1 d PDU A 1
H32A H 0.3951 0.5701 0.3172 0.116 Uiso 0.60 1 calc PR A 1
H32B H 0.3855 0.5256 0.3701 0.116 Uiso 0.60 1 calc PR A 1
H32C H 0.3023 0.5207 0.3032 0.116 Uiso 0.60 1 calc PR A 1
C33 C 0.4710(6) 0.4499(6) 0.2909(6) 0.0734(18) Uani 0.60 1 d PDU A 1
H33A H 0.5019 0.5033 0.3004 0.110 Uiso 0.60 1 calc PR A 1
H33B H 0.4862 0.4091 0.2539 0.110 Uiso 0.60 1 calc PR A 1
H33C H 0.4871 0.4424 0.3379 0.110 Uiso 0.60 1 calc PR A 1
C34 C 0.3429(7) 0.4443(6) 0.1876(5) 0.077(2) Uani 0.60 1 d PDU A 1
H34A H 0.2835 0.4493 0.1779 0.115 Uiso 0.60 1 calc PR A 1
H34B H 0.3437 0.3946 0.1489 0.115 Uiso 0.60 1 calc PR A 1
H34C H 0.3775 0.4901 0.1864 0.115 Uiso 0.60 1 calc PR A 1
C32A C 0.3403(9) 0.5068(9) 0.2812(8) 0.079(2) Uani 0.40 1 d PDU A 2
H32D H 0.3802 0.5566 0.2925 0.118 Uiso 0.40 1 calc PR A 2
H32E H 0.3262 0.5112 0.3254 0.118 Uiso 0.40 1 calc PR A 2
H32F H 0.2875 0.4973 0.2389 0.118 Uiso 0.40 1 calc PR A 2
C33A C 0.4782(9) 0.4706(10) 0.3117(8) 0.075(2) Uani 0.40 1 d PDU A 2
H33D H 0.5064 0.5119 0.3006 0.112 Uiso 0.40 1 calc PR A 2
H33E H 0.5041 0.4247 0.3004 0.112 Uiso 0.40 1 calc PR A 2
H33F H 0.4858 0.4924 0.3650 0.112 Uiso 0.40 1 calc PR A 2
C34A C 0.3778(10) 0.4195(9) 0.1792(6) 0.074(2) Uani 0.40 1 d PDU A 2
H34D H 0.3181 0.4033 0.1439 0.111 Uiso 0.40 1 calc PR A 2
H34E H 0.4053 0.3750 0.1661 0.111 Uiso 0.40 1 calc PR A 2
H34F H 0.4094 0.4658 0.1765 0.111 Uiso 0.40 1 calc PR A 2
C35 C 0.2739(3) 0.3064(2) 0.2080(2) 0.0365(11) Uani 1 1 d . . .
H35 H 0.2615 0.3060 0.1593 0.044 Uiso 1 1 calc R A .
C36 C -0.0337(2) -0.0544(2) 0.1492(2) 0.0256(9) Uani 1 1 d . . .
H36 H -0.0815 -0.0902 0.1059 0.031 Uiso 1 1 calc R . .
C37 C -0.0257(2) -0.0616(2) 0.2176(2) 0.0254(9) Uani 1 1 d . B .
C38 C 0.0392(2) -0.0082(2) 0.2893(2) 0.0253(9) Uani 1 1 d . . .
C39 C 0.0437(2) -0.0263(2) 0.3525(2) 0.0277(9) Uani 1 1 d . . .
C40 C 0.1174(3) 0.0253(2) 0.4287(2) 0.0336(10) Uani 1 1 d . . .
C41 C 0.1199(3) -0.0078(3) 0.4880(2) 0.0516(13) Uani 1 1 d . . .
H41A H 0.0665 -0.0069 0.4981 0.077 Uiso 1 1 calc R . .
H41B H 0.1691 0.0252 0.5345 0.077 Uiso 1 1 calc R . .
H41C H 0.1258 -0.0630 0.4696 0.077 Uiso 1 1 calc R . .
C42 C 0.1062(3) 0.1107(3) 0.4583(2) 0.0410(11) Uani 1 1 d . . .
H42A H 0.1033 0.1326 0.4205 0.062 Uiso 1 1 calc R . .
H42B H 0.1552 0.1442 0.5048 0.062 Uiso 1 1 calc R . .
H42C H 0.0528 0.1101 0.4686 0.062 Uiso 1 1 calc R . .
C43 C 0.2044(3) 0.0273(3) 0.4184(2) 0.0515(13) Uani 1 1 d . . .
H43A H 0.2101 -0.0276 0.3962 0.077 Uiso 1 1 calc R . .
H43B H 0.2512 0.0568 0.4673 0.077 Uiso 1 1 calc R . .
H43C H 0.2074 0.0540 0.3849 0.077 Uiso 1 1 calc R . .
C44 C -0.0186(3) -0.0884(2) 0.3441(2) 0.0318(10) Uani 1 1 d . . .
H44 H -0.0157 -0.0983 0.3873 0.038 Uiso 1 1 calc R . .
C45 C -0.0865(3) -0.1383(2) 0.2754(2) 0.0338(10) Uani 1 1 d . B .
C46 C -0.1575(3) -0.2037(3) 0.2678(3) 0.0514(10) Uani 1 1 d U . .
C47 C -0.2461(5) -0.1825(5) 0.2415(5) 0.0553(15) Uani 0.60 1 d PDU B 1
H47A H -0.2917 -0.2219 0.2401 0.083 Uiso 0.60 1 calc PR B 1
H47B H -0.2585 -0.1832 0.1911 0.083 Uiso 0.60 1 calc PR B 1
H47C H -0.2434 -0.1290 0.2767 0.083 Uiso 0.60 1 calc PR B 1
C48 C -0.1481(8) -0.2176(8) 0.3376(5) 0.0535(17) Uani 0.60 1 d PDU B 1
H48A H -0.1960 -0.2613 0.3266 0.080 Uiso 0.60 1 calc PR B 1
H48B H -0.1489 -0.1687 0.3771 0.080 Uiso 0.60 1 calc PR B 1
H48C H -0.0935 -0.2319 0.3545 0.080 Uiso 0.60 1 calc PR B 1
C49 C -0.1615(6) -0.2830(6) 0.2034(5) 0.0532(17) Uani 0.60 1 d PDU B 1
H49A H -0.1075 -0.2991 0.2179 0.080 Uiso 0.60 1 calc PR B 1
H49B H -0.1699 -0.2744 0.1573 0.080 Uiso 0.60 1 calc PR B 1
H49C H -0.2097 -0.3252 0.1945 0.080 Uiso 0.60 1 calc PR B 1
C47A C -0.2319(9) -0.1583(7) 0.2793(8) 0.0596(19) Uani 0.40 1 d PDU B 2
H47D H -0.2861 -0.1979 0.2621 0.089 Uiso 0.40 1 calc PR B 2
H47E H -0.2392 -0.1256 0.2502 0.089 Uiso 0.40 1 calc PR B 2
H47F H -0.2156 -0.1239 0.3327 0.089 Uiso 0.40 1 calc PR B 2
C48A C -0.1282(12) -0.2273(12) 0.3327(7) 0.055(2) Uani 0.40 1 d PDU B 2
H48D H -0.1090 -0.1796 0.3800 0.082 Uiso 0.40 1 calc PR B 2
H48E H -0.0804 -0.2527 0.3301 0.082 Uiso 0.40 1 calc PR B 2
H48F H -0.1761 -0.2651 0.3304 0.082 Uiso 0.40 1 calc PR B 2
C49A C -0.1959(9) -0.2741(8) 0.1932(6) 0.0529(19) Uani 0.40 1 d PDU B 2
H49D H -0.1519 -0.3028 0.1845 0.079 Uiso 0.40 1 calc PR B 2
H49E H -0.2173 -0.2554 0.1533 0.079 Uiso 0.40 1 calc PR B 2
H49F H -0.2437 -0.3102 0.1930 0.079 Uiso 0.40 1 calc PR B 2
C50 C -0.0860(3) -0.1241(2) 0.2138(2) 0.0321(10) Uani 1 1 d . . .
H50 H -0.1285 -0.1583 0.1661 0.038 Uiso 1 1 calc R B .
Zn2 Zn 0.61391(3) 0.11745(2) 0.22681(2) 0.02295(14) Uani 1 1 d . . .
P2 P 0.92651(8) 0.19102(7) 0.17328(7) 0.0446(3) Uani 1 1 d . . .
O3 O 0.58766(17) 0.08685(15) 0.30165(14) 0.0298(6) Uani 1 1 d . . .
O4 O 0.64065(17) 0.23257(15) 0.28941(14) 0.0298(6) Uani 1 1 d . . .
N4 N 0.7397(2) 0.10713(18) 0.23948(17) 0.0280(8) Uani 1 1 d . . .
N5 N 0.54012(19) 0.00456(17) 0.14574(16) 0.0213(7) Uani 1 1 d . . .
N6 N 0.57695(18) 0.14166(17) 0.13186(16) 0.0213(7) Uani 1 1 d . . .
C51 C 0.9655(3) 0.2943(3) 0.2442(3) 0.0444(12) Uani 1 1 d . . .
C52 C 0.9167(3) 0.3358(3) 0.2810(3) 0.0508(13) Uani 1 1 d . . .
H52 H 0.8589 0.3102 0.2697 0.061 Uiso 1 1 calc R . .
C53 C 0.9515(3) 0.4140(3) 0.3341(3) 0.0636(15) Uani 1 1 d . . .
H53 H 0.9168 0.4421 0.3578 0.076 Uiso 1 1 calc R . .
C54 C 1.0353(4) 0.4511(4) 0.3528(4) 0.0819(19) Uani 1 1 d . . .
H54 H 1.0590 0.5047 0.3892 0.098 Uiso 1 1 calc R . .
C55 C 1.0855(4) 0.4094(4) 0.3178(4) 0.095(2) Uani 1 1 d . . .
H55 H 1.1443 0.4342 0.3313 0.114 Uiso 1 1 calc R . .
C56 C 1.0506(3) 0.3328(3) 0.2641(3) 0.0623(15) Uani 1 1 d . . .
H56 H 1.0853 0.3054 0.2398 0.075 Uiso 1 1 calc R . .
C57 C 0.8365(3) 0.1946(3) 0.0973(3) 0.0423(12) Uani 1 1 d . . .
C58 C 0.7956(4) 0.1233(3) 0.0337(3) 0.0589(14) Uani 1 1 d . . .
H58 H 0.8142 0.0762 0.0327 0.071 Uiso 1 1 calc R . .
C59 C 0.7286(4) 0.1187(4) -0.0282(3) 0.0655(16) Uani 1 1 d . . .
H59 H 0.7011 0.0689 -0.0704 0.079 Uiso 1 1 calc R . .
C60 C 0.7021(3) 0.1867(4) -0.0282(3) 0.0664(16) Uani 1 1 d . . .
H60 H 0.6567 0.1843 -0.0706 0.080 Uiso 1 1 calc R . .
C61 C 0.7421(3) 0.2589(3) 0.0342(3) 0.0594(14) Uani 1 1 d . . .
H61 H 0.7241 0.3062 0.0349 0.071 Uiso 1 1 calc R . .
C62 C 0.8089(3) 0.2614(3) 0.0956(3) 0.0512(13) Uani 1 1 d . . .
H62 H 0.8364 0.3111 0.1378 0.061 Uiso 1 1 calc R . .
C63 C 0.8673(3) 0.1449(3) 0.2175(2) 0.0363(11) Uani 1 1 d . . .
C64 C 0.7822(3) 0.1404(2) 0.2070(2) 0.0324(10) Uani 1 1 d . . .
H64 H 0.7512 0.1623 0.1746 0.039 Uiso 1 1 calc R . .
C65 C 0.7839(3) 0.0763(3) 0.2856(2) 0.0365(11) Uani 1 1 d . . .
H65 H 0.7549 0.0524 0.3091 0.044 Uiso 1 1 calc R . .
C66 C 0.8693(3) 0.0781(3) 0.2997(3) 0.0514(13) Uani 1 1 d . . .
H66 H 0.8990 0.0559 0.3325 0.062 Uiso 1 1 calc R . .
C67 C 0.9115(3) 0.1125(3) 0.2658(3) 0.0430(12) Uani 1 1 d . . .
H67 H 0.9708 0.1143 0.2751 0.052 Uiso 1 1 calc R . .
C68 C 0.5200(2) 0.0714(2) -0.0071(2) 0.0238(9) Uani 1 1 d . . .
H68 H 0.5341 0.1204 -0.0117 0.029 Uiso 1 1 calc R . .
C69 C 0.5384(2) 0.0721(2) 0.0637(2) 0.0229(9) Uani 1 1 d . . .
C70 C 0.5184(2) -0.0013(2) 0.0715(2) 0.0215(9) Uani 1 1 d . . .
C71 C 0.5288(2) -0.0573(2) 0.1618(2) 0.0243(9) Uani 1 1 d . . .
H71 H 0.5059 -0.1084 0.1209 0.029 Uiso 1 1 calc R . .
C72 C 0.5480(2) -0.0553(2) 0.2366(2) 0.0248(9) Uani 1 1 d . . .
C73 C 0.5748(2) 0.0159(2) 0.3026(2) 0.0235(9) Uani 1 1 d . . .
C74 C 0.5854(2) 0.0093(2) 0.3724(2) 0.0267(9) Uani 1 1 d . . .
C75 C 0.6131(3) 0.0860(2) 0.4452(2) 0.0310(10) Uani 1 1 d . . .
C76 C 0.5457(3) 0.1348(3) 0.4387(2) 0.0397(11) Uani 1 1 d . . .
H76A H 0.5382 0.1475 0.3948 0.060 Uiso 1 1 calc R . .
H76B H 0.5649 0.1846 0.4842 0.060 Uiso 1 1 calc R . .
H76C H 0.4908 0.1037 0.4329 0.060 Uiso 1 1 calc R . .
C77 C 0.6217(3) 0.0670(3) 0.5144(2) 0.0501(13) Uani 1 1 d . . .
H77A H 0.5657 0.0373 0.5080 0.075 Uiso 1 1 calc R . .
H77B H 0.6413 0.1171 0.5596 0.075 Uiso 1 1 calc R . .
H77C H 0.6636 0.0345 0.5195 0.075 Uiso 1 1 calc R . .
C78 C 0.7010(3) 0.1366(3) 0.4597(3) 0.0494(12) Uani 1 1 d . . .
H78A H 0.7445 0.1058 0.4658 0.074 Uiso 1 1 calc R . .
H78B H 0.7174 0.1857 0.5056 0.074 Uiso 1 1 calc R . .
H78C H 0.6972 0.1507 0.4170 0.074 Uiso 1 1 calc R . .
C79 C 0.5698(2) -0.0663(2) 0.3716(2) 0.0304(10) Uani 1 1 d . . .
H79 H 0.5771 -0.0698 0.4182 0.036 Uiso 1 1 calc R . .
C80 C 0.5438(2) -0.1387(2) 0.3069(2) 0.0293(10) Uani 1 1 d . . .
C81 C 0.5293(3) -0.2193(2) 0.3137(2) 0.0379(11) Uani 1 1 d . . .
C82 C 0.4619(4) -0.2244(3) 0.3493(3) 0.0614(15) Uani 1 1 d . . .
H82A H 0.4057 -0.2263 0.3150 0.092 Uiso 1 1 calc R . .
H82B H 0.4786 -0.1772 0.3968 0.092 Uiso 1 1 calc R . .
H82C H 0.4582 -0.2729 0.3590 0.092 Uiso 1 1 calc R . .
C83 C 0.6141(3) -0.2261(3) 0.3656(3) 0.0549(13) Uani 1 1 d . . .
H83A H 0.6057 -0.2791 0.3668 0.082 Uiso 1 1 calc R . .
H83B H 0.6304 -0.1847 0.4165 0.082 Uiso 1 1 calc R . .
H83C H 0.6598 -0.2189 0.3462 0.082 Uiso 1 1 calc R . .
C84 C 0.5004(4) -0.2892(3) 0.2380(3) 0.0620(16) Uani 1 1 d . . .
H84A H 0.5442 -0.2866 0.2156 0.093 Uiso 1 1 calc R . .
H84B H 0.4457 -0.2869 0.2049 0.093 Uiso 1 1 calc R . .
H84C H 0.4928 -0.3395 0.2445 0.093 Uiso 1 1 calc R . .
C85 C 0.5331(2) -0.1316(2) 0.2400(2) 0.0282(9) Uani 1 1 d . . .
H85 H 0.5154 -0.1788 0.1950 0.034 Uiso 1 1 calc R . .
C86 C 0.5913(2) 0.2131(2) 0.1325(2) 0.0280(9) Uani 1 1 d . . .
H86 H 0.5734 0.2163 0.0851 0.034 Uiso 1 1 calc R . .
C87 C 0.6310(2) 0.2865(2) 0.1969(2) 0.0267(9) Uani 1 1 d . C .
C88 C 0.6547(2) 0.2939(2) 0.2731(2) 0.0254(9) Uani 1 1 d . . .
C89 C 0.6932(2) 0.3723(2) 0.3319(2) 0.0295(10) Uani 1 1 d . . .
C90 C 0.7183(3) 0.3828(2) 0.4145(2) 0.0403(11) Uani 1 1 d . . .
C91 C 0.6374(3) 0.3528(3) 0.4279(3) 0.0527(13) Uani 1 1 d . . .
H91A H 0.6532 0.3615 0.4808 0.079 Uiso 1 1 calc R . .
H91B H 0.6134 0.2955 0.3959 0.079 Uiso 1 1 calc R . .
H91C H 0.5944 0.3823 0.4154 0.079 Uiso 1 1 calc R . .
C92 C 0.7564(4) 0.4706(3) 0.4689(3) 0.0682(17) Uani 1 1 d . . .
H92A H 0.8116 0.4897 0.4660 0.102 Uiso 1 1 calc R . .
H92B H 0.7655 0.4759 0.5202 0.102 Uiso 1 1 calc R . .
H92C H 0.7166 0.5024 0.4554 0.102 Uiso 1 1 calc R . .
C93 C 0.7862(3) 0.3360(3) 0.4331(3) 0.0546(13) Uani 1 1 d . . .
H93A H 0.8382 0.3569 0.4264 0.082 Uiso 1 1 calc R . .
H93B H 0.7629 0.2792 0.3993 0.082 Uiso 1 1 calc R . .
H93C H 0.8006 0.3423 0.4852 0.082 Uiso 1 1 calc R . .
C94 C 0.7075(3) 0.4357(2) 0.3126(2) 0.0382(11) Uani 1 1 d . . .
H94 H 0.7344 0.4871 0.3524 0.046 Uiso 1 1 calc R . .
C95 C 0.6857(3) 0.4307(2) 0.2392(2) 0.0374(11) Uani 1 1 d . C .
C96 C 0.7080(3) 0.5054(3) 0.2242(3) 0.0512(10) Uani 1 1 d U . .
C97 C 0.6647(5) 0.5661(6) 0.2537(5) 0.0516(16) Uani 0.60 1 d PDU C 1
H97A H 0.6759 0.5774 0.3067 0.077 Uiso 0.60 1 calc PR C 1
H97B H 0.6026 0.5466 0.2250 0.077 Uiso 0.60 1 calc PR C 1
H97C H 0.6865 0.6152 0.2493 0.077 Uiso 0.60 1 calc PR C 1
C98 C 0.6920(6) 0.4858(5) 0.1406(4) 0.0522(15) Uani 0.60 1 d PDU C 1
H98A H 0.7096 0.5351 0.1349 0.078 Uiso 0.60 1 calc PR C 1
H98B H 0.6306 0.4615 0.1106 0.078 Uiso 0.60 1 calc PR C 1
H98C H 0.7256 0.4482 0.1233 0.078 Uiso 0.60 1 calc PR C 1
C99 C 0.8119(5) 0.5437(5) 0.2669(5) 0.0524(16) Uani 0.60 1 d PDU C 1
H99A H 0.8422 0.5018 0.2528 0.079 Uiso 0.60 1 calc PR C 1
H99B H 0.8264 0.5658 0.3214 0.079 Uiso 0.60 1 calc PR C 1
H99C H 0.8292 0.5864 0.2522 0.079 Uiso 0.60 1 calc PR C 1
C97A C 0.6904(9) 0.5797(9) 0.2837(6) 0.0541(19) Uani 0.40 1 d PDU C 2
H97D H 0.7322 0.5937 0.3342 0.081 Uiso 0.40 1 calc PR C 2
H97E H 0.6319 0.5651 0.2827 0.081 Uiso 0.40 1 calc PR C 2
H97F H 0.6962 0.6258 0.2705 0.081 Uiso 0.40 1 calc PR C 2
C98A C 0.6438(8) 0.4945(8) 0.1479(6) 0.062(2) Uani 0.40 1 d PDU C 2
H98D H 0.6619 0.5388 0.1354 0.094 Uiso 0.40 1 calc PR C 2
H98E H 0.5864 0.4939 0.1504 0.094 Uiso 0.40 1 calc PR C 2
H98F H 0.6420 0.4437 0.1090 0.094 Uiso 0.40 1 calc PR C 2
C99A C 0.7967(7) 0.5196(8) 0.2325(7) 0.0539(18) Uani 0.40 1 d PDU C 2
H99D H 0.8182 0.5757 0.2423 0.081 Uiso 0.40 1 calc PR C 2
H99E H 0.8025 0.4845 0.1863 0.081 Uiso 0.40 1 calc PR C 2
H99F H 0.8301 0.5085 0.2747 0.081 Uiso 0.40 1 calc PR C 2
C100 C 0.6465(3) 0.3558(2) 0.1829(2) 0.0368(11) Uani 1 1 d . . .
H100 H 0.6289 0.3501 0.1322 0.044 Uiso 1 1 calc R C .
Cl1 Cl 0.06235(15) 0.77518(14) 0.51152(13) 0.0938(7) Uani 0.80 1 d P . .
Cl2 Cl -0.0476(2) 0.62347(19) 0.4734(2) 0.1538(12) Uani 0.80 1 d P . .
C101 C -0.0067(5) 0.7159(5) 0.5382(5) 0.093(3) Uani 0.80 1 d P . .
H10A H 0.0273 0.7148 0.5865 0.111 Uiso 0.80 1 calc PR . .
H10B H -0.0541 0.7413 0.5453 0.111 Uiso 0.80 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
O1 Zn1 O2 94.52(10) . . ?
O1 Zn1 N2 90.04(11) . . ?
O2 Zn1 N2 153.40(11) . . ?
O1 Zn1 N3 157.76(12) . . ?
O2 Zn1 N3 87.49(10) . . ?
N2 Zn1 N3 78.83(11) . . ?
O1 Zn1 N1 102.02(12) . . ?
O2 Zn1 N1 96.31(11) . . ?
N2 Zn1 N1 108.36(12) . . ?
N3 Zn1 N1 99.76(12) . . ?
C1 P1 C7 103.1(2) . . ?
C1 P1 C13 101.9(2) . . ?
C7 P1 C13 102.09(19) . . ?
C23 O1 Zn1 131.2(2) . . ?
C38 O2 Zn1 128.6(2) . . ?
C15 N1 C14 117.9(4) . . ?
C15 N1 Zn1 120.3(3) . . ?
C14 N1 Zn1 121.1(3) . . ?
C21 N2 C20 122.4(3) . . ?
C21 N2 Zn1 123.7(3) . . ?
C20 N2 Zn1 113.8(2) . . ?
C36 N3 C19 122.2(3) . . ?
C36 N3 Zn1 124.4(2) . . ?
C19 N3 Zn1 113.0(2) . . ?
C6 C1 C2 117.5(5) . . ?
C6 C1 P1 118.0(4) . . ?
C2 C1 P1 124.5(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 117.4(4) . . ?
C8 C7 P1 124.4(4) . . ?
C12 C7 P1 118.0(3) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C17 116.2(4) . . ?
C14 C13 P1 125.1(3) . . ?
C17 C13 P1 118.7(4) . . ?
N1 C14 C13 123.7(4) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
N1 C15 C16 122.4(4) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C13 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?
C19 C18 C20 121.2(3) . 2 ?
C19 C18 H18 119.4 . . ?
C20 C18 H18 119.4 2 . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 N3 124.5(3) . . ?
C20 C19 N3 115.0(3) . . ?
C18 C20 N2 124.9(3) 2 . ?
C18 C20 C19 118.2(3) 2 . ?
N2 C20 C19 116.9(3) . . ?
N2 C21 C22 127.9(4) . . ?
N2 C21 H21 116.0 . . ?
C22 C21 H21 116.0 . . ?
C35 C22 C21 116.1(3) . . ?
C35 C22 C23 120.0(3) . . ?
C21 C22 C23 123.8(3) . . ?
O1 C23 C22 123.0(3) . . ?
O1 C23 C24 119.5(3) . . ?
C22 C23 C24 117.5(3) . . ?
C29 C24 C23 118.2(4) . . ?
C29 C24 C25 122.0(3) . . ?
C23 C24 C25 119.9(3) . . ?
C28 C25 C27 110.1(4) . . ?
C28 C25 C24 110.2(3) . . ?
C27 C25 C24 109.5(4) . . ?
C28 C25 C26 107.0(4) . . ?
C27 C25 C26 108.1(3) . . ?
C24 C25 C26 111.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C30 125.5(4) . . ?
C24 C29 H29 117.3 . . ?
C30 C29 H29 117.3 . . ?
C35 C30 C29 115.5(4) . . ?
C35 C30 C31 123.9(4) . . ?
C29 C30 C31 120.6(4) . . ?
C32A C31 C33 124.1(8) . . ?
C32A C31 C34 80.9(9) . . ?
C33 C31 C34 116.4(8) . . ?
C32A C31 C30 110.2(8) . . ?
C33 C31 C30 109.3(6) . . ?
C34 C31 C30 113.4(5) . . ?
C32A C31 C33A 109.9(8) . . ?
C34 C31 C33A 124.0(10) . . ?
C30 C31 C33A 113.1(8) . . ?
C32A C31 C34A 109.5(9) . . ?
C33 C31 C34A 91.3(9) . . ?
C30 C31 C34A 110.5(7) . . ?
C33A C31 C34A 103.3(9) . . ?
C33 C31 C32 105.2(6) . . ?
C34 C31 C32 104.2(7) . . ?
C30 C31 C32 107.5(6) . . ?
C33A C31 C32 89.8(8) . . ?
C34A C31 C32 130.1(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C30 C35 C22 123.3(4) . . ?
C30 C35 H35 118.4 . . ?
C22 C35 H35 118.4 . . ?
N3 C36 C37 126.7(3) . . ?
N3 C36 H36 116.6 . . ?
C37 C36 H36 116.6 . . ?
C50 C37 C36 116.8(3) . . ?
C50 C37 C38 119.5(3) . . ?
C36 C37 C38 123.6(3) . . ?
O2 C38 C39 120.6(3) . . ?
O2 C38 C37 122.0(3) . . ?
C39 C38 C37 117.4(3) . . ?
C44 C39 C38 119.1(3) . . ?
C44 C39 C40 122.2(3) . . ?
C38 C39 C40 118.7(3) . . ?
C41 C40 C42 108.3(3) . . ?
C41 C40 C43 107.5(4) . . ?
C42 C40 C43 109.3(4) . . ?
C41 C40 C39 112.3(3) . . ?
C42 C40 C39 109.7(3) . . ?
C43 C40 C39 109.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C45 124.4(4) . . ?
C39 C44 H44 117.8 . . ?
C45 C44 H44 117.8 . . ?
C50 C45 C44 115.7(4) . . ?
C50 C45 C46 120.5(4) . . ?
C44 C45 C46 123.8(4) . . ?
C49A C46 C48 118.5(10) . . ?
C49A C46 C48A 113.0(9) . . ?
C49A C46 C45 116.2(7) . . ?
C48 C46 C45 115.8(6) . . ?
C48A C46 C45 109.9(9) . . ?
C48 C46 C49 109.5(6) . . ?
C48A C46 C49 98.9(9) . . ?
C45 C46 C49 107.7(5) . . ?
C49A C46 C47 83.6(7) . . ?
C48 C46 C47 108.2(6) . . ?
C48A C46 C47 123.7(8) . . ?
C45 C46 C47 108.7(5) . . ?
C49 C46 C47 106.6(5) . . ?
C49A C46 C47A 107.6(7) . . ?
C48 C46 C47A 90.0(7) . . ?
C48A C46 C47A 106.0(8) . . ?
C45 C46 C47A 103.2(6) . . ?
C49 C46 C47A 130.3(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C48A H48D 109.5 . . ?
C46 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C46 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46 C49A H49D 109.5 . . ?
C46 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C46 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C45 C50 C37 123.5(4) . . ?
C45 C50 H50 118.3 . . ?
C37 C50 H50 118.3 . . ?
O3 Zn2 O4 93.38(11) . . ?
O3 Zn2 N6 151.64(11) . . ?
O4 Zn2 N6 89.15(11) . . ?
O3 Zn2 N5 88.00(11) . . ?
O4 Zn2 N5 158.07(11) . . ?
N6 Zn2 N5 79.62(11) . . ?
O3 Zn2 N4 105.47(12) . . ?
O4 Zn2 N4 98.12(12) . . ?
N6 Zn2 N4 102.11(12) . . ?
N5 Zn2 N4 102.60(12) . . ?
C51 P2 C57 104.1(2) . . ?
C51 P2 C63 100.1(2) . . ?
C57 P2 C63 100.73(19) . . ?
C73 O3 Zn2 128.6(2) . . ?
C88 O4 Zn2 130.3(2) . . ?
C64 N4 C65 117.7(3) . . ?
C64 N4 Zn2 118.9(3) . . ?
C65 N4 Zn2 123.0(3) . . ?
C71 N5 C70 123.2(3) . . ?
C71 N5 Zn2 122.4(2) . . ?
C70 N5 Zn2 113.3(2) . . ?
C86 N6 C69 121.7(3) . . ?
C86 N6 Zn2 124.5(2) . . ?
C69 N6 Zn2 113.7(2) . . ?
C56 C51 C52 118.0(5) . . ?
C56 C51 P2 117.5(4) . . ?
C52 C51 P2 124.5(3) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 121.3(5) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C62 C57 C58 117.0(5) . . ?
C62 C57 P2 126.3(4) . . ?
C58 C57 P2 116.6(4) . . ?
C59 C58 C57 122.2(5) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C60 C59 C58 119.5(5) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C59 C60 C61 119.6(5) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C62 119.4(5) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C57 C62 C61 122.3(5) . . ?
C57 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C64 C63 C67 116.5(4) . . ?
C64 C63 P2 124.7(3) . . ?
C67 C63 P2 118.8(3) . . ?
N4 C64 C63 124.4(4) . . ?
N4 C64 H64 117.8 . . ?
C63 C64 H64 117.8 . . ?
N4 C65 C66 122.2(4) . . ?
N4 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C67 119.0(4) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C66 C67 C63 120.1(4) . . ?
C66 C67 H67 119.9 . . ?
C63 C67 H67 119.9 . . ?
C69 C68 C70 121.7(3) . 2_655 ?
C69 C68 H68 119.1 . . ?
C70 C68 H68 119.1 2_655 . ?
C68 C69 N6 124.7(3) . . ?
C68 C69 C70 119.6(3) . . ?
N6 C69 C70 115.7(3) . . ?
C68 C70 N5 125.3(3) 2_655 . ?
C68 C70 C69 118.6(3) 2_655 . ?
N5 C70 C69 116.0(3) . . ?
N5 C71 C72 125.9(3) . . ?
N5 C71 H71 117.1 . . ?
C72 C71 H71 117.1 . . ?
C73 C72 C85 120.5(3) . . ?
C73 C72 C71 123.9(3) . . ?
C85 C72 C71 115.5(3) . . ?
O3 C73 C72 122.4(3) . . ?
O3 C73 C74 119.4(3) . . ?
C72 C73 C74 118.2(3) . . ?
C79 C74 C73 118.3(4) . . ?
C79 C74 C75 122.4(3) . . ?
C73 C74 C75 119.4(3) . . ?
C76 C75 C78 109.8(4) . . ?
C76 C75 C74 109.8(3) . . ?
C78 C75 C74 110.3(3) . . ?
C76 C75 C77 107.3(3) . . ?
C78 C75 C77 107.6(4) . . ?
C74 C75 C77 111.9(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 C80 125.2(4) . . ?
C74 C79 H79 117.4 . . ?
C80 C79 H79 117.4 . . ?
C85 C80 C79 116.1(4) . . ?
C85 C80 C81 123.8(4) . . ?
C79 C80 C81 120.1(3) . . ?
C84 C81 C82 109.4(4) . . ?
C84 C81 C80 111.7(3) . . ?
C82 C81 C80 110.1(3) . . ?
C84 C81 C83 108.3(4) . . ?
C82 C81 C83 107.6(4) . . ?
C80 C81 C83 109.7(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 C72 121.8(4) . . ?
C80 C85 H85 119.1 . . ?
C72 C85 H85 119.1 . . ?
N6 C86 C87 126.6(4) . . ?
N6 C86 H86 116.7 . . ?
C87 C86 H86 116.7 . . ?
C100 C87 C86 116.1(3) . . ?
C100 C87 C88 119.6(3) . . ?
C86 C87 C88 124.3(3) . . ?
O4 C88 C89 120.1(3) . . ?
O4 C88 C87 122.3(3) . . ?
C89 C88 C87 117.6(3) . . ?
C94 C89 C88 118.5(4) . . ?
C94 C89 C90 122.4(4) . . ?
C88 C89 C90 119.1(3) . . ?
C92 C90 C93 107.8(4) . . ?
C92 C90 C89 111.5(4) . . ?
C93 C90 C89 110.3(4) . . ?
C92 C90 C91 107.4(4) . . ?
C93 C90 C91 109.9(4) . . ?
C89 C90 C91 109.7(3) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C95 125.4(4) . . ?
C89 C94 H94 117.3 . . ?
C95 C94 H94 117.3 . . ?
C100 C95 C94 116.0(4) . . ?
C100 C95 C96 123.0(4) . . ?
C94 C95 C96 121.0(4) . . ?
C99A C96 C97 125.7(7) . . ?
C99A C96 C98A 115.7(8) . . ?
C97 C96 C98A 83.5(7) . . ?
C99A C96 C95 108.0(7) . . ?
C97 C96 C95 112.0(5) . . ?
C98A C96 C95 109.4(6) . . ?
C99A C96 C98 83.7(7) . . ?
C97 C96 C98 111.1(6) . . ?
C95 C96 C98 113.2(4) . . ?
C99A C96 C97A 111.1(7) . . ?
C98A C96 C97A 104.0(8) . . ?
C95 C96 C97A 108.4(7) . . ?
C98 C96 C97A 128.3(8) . . ?
C97 C96 C99 108.1(5) . . ?
C98A C96 C99 133.0(8) . . ?
C95 C96 C99 107.7(5) . . ?
C98 C96 C99 104.2(6) . . ?
C97A C96 C99 90.5(6) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
C96 C97A H97D 109.5 . . ?
C96 C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C96 C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C96 C98A H98D 109.5 . . ?
C96 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C96 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C96 C99A H99D 109.5 . . ?
C96 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C96 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C95 C100 C87 122.9(4) . . ?
C95 C100 H100 118.6 . . ?
C87 C100 H100 118.6 . . ?
Cl2 C101 Cl1 111.2(5) . . ?
Cl2 C101 H10A 109.4 . . ?
Cl1 C101 H10A 109.4 . . ?
Cl2 C101 H10B 109.4 . . ?
Cl1 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
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 1.962(3) . ?
Zn1 O2 1.964(2) . ?
Zn1 N2 2.070(3) . ?
Zn1 N3 2.102(3) . ?
Zn1 N1 2.107(3) . ?
P1 C1 1.833(5) . ?
P1 C7 1.834(5) . ?
P1 C13 1.839(4) . ?
O1 C23 1.302(5) . ?
O2 C38 1.303(4) . ?
N1 C15 1.330(5) . ?
N1 C14 1.339(5) . ?
N2 C21 1.307(5) . ?
N2 C20 1.401(5) . ?
N3 C36 1.292(5) . ?
N3 C19 1.427(5) . ?
C1 C6 1.381(7) . ?
C1 C2 1.392(7) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(6) . ?
C7 C12 1.395(6) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 C17 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 C20 1.391(5) 2 ?
C18 H18 0.9500 . ?
C19 C20 1.412(5) . ?
C20 C18 1.392(5) 2 ?
C21 C22 1.424(5) . ?
C21 H21 0.9500 . ?
C22 C35 1.415(5) . ?
C22 C23 1.430(5) . ?
C23 C24 1.437(5) . ?
C24 C29 1.382(6) . ?
C24 C25 1.542(6) . ?
C25 C28 1.538(6) . ?
C25 C27 1.538(6) . ?
C25 C26 1.546(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.410(6) . ?
C29 H29 0.9500 . ?
C30 C35 1.366(6) . ?
C30 C31 1.520(6) . ?
C31 C32A 1.407(14) . ?
C31 C33 1.449(11) . ?
C31 C34 1.471(9) . ?
C31 C33A 1.578(13) . ?
C31 C34A 1.585(13) . ?
C31 C32 1.626(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.417(5) . ?
C36 H36 0.9500 . ?
C37 C50 1.407(5) . ?
C37 C38 1.442(5) . ?
C38 C39 1.427(5) . ?
C39 C44 1.383(5) . ?
C39 C40 1.545(5) . ?
C40 C41 1.529(6) . ?
C40 C42 1.531(6) . ?
C40 C43 1.536(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.415(6) . ?
C44 H44 0.9500 . ?
C45 C50 1.375(5) . ?
C45 C46 1.525(6) . ?
C46 C49A 1.499(11) . ?
C46 C48 1.500(10) . ?
C46 C48A 1.500(12) . ?
C46 C49 1.562(9) . ?
C46 C47 1.567(9) . ?
C46 C47A 1.609(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 H50 0.9500 . ?
Zn2 O3 1.951(3) . ?
Zn2 O4 1.964(2) . ?
Zn2 N6 2.072(3) . ?
Zn2 N5 2.086(3) . ?
Zn2 N4 2.090(3) . ?
P2 C51 1.830(5) . ?
P2 C57 1.839(5) . ?
P2 C63 1.847(4) . ?
O3 C73 1.307(4) . ?
O4 C88 1.300(4) . ?
N4 C64 1.339(5) . ?
N4 C65 1.347(5) . ?
N5 C71 1.301(5) . ?
N5 C70 1.411(5) . ?
N6 C86 1.305(5) . ?
N6 C69 1.417(5) . ?
C51 C56 1.388(6) . ?
C51 C52 1.389(6) . ?
C52 C53 1.385(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.371(6) . ?
C57 C58 1.393(7) . ?
C58 C59 1.386(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.369(6) . ?
C63 C67 1.398(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.373(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.380(5) . ?
C68 C70 1.385(5) 2_655 ?
C68 H68 0.9500 . ?
C69 C70 1.428(5) . ?
C70 C68 1.385(5) 2_655 ?
C71 C72 1.449(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.412(5) . ?
C72 C85 1.429(5) . ?
C73 C74 1.434(5) . ?
C74 C79 1.379(5) . ?
C74 C75 1.542(5) . ?
C75 C76 1.528(6) . ?
C75 C78 1.538(6) . ?
C75 C77 1.543(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.412(6) . ?
C79 H79 0.9500 . ?
C80 C85 1.379(5) . ?
C80 C81 1.536(6) . ?
C81 C84 1.513(6) . ?
C81 C82 1.530(6) . ?
C81 C83 1.548(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C86 C87 1.420(5) . ?
C86 H86 0.9500 . ?
C87 C100 1.415(6) . ?
C87 C88 1.438(5) . ?
C88 C89 1.429(5) . ?
C89 C94 1.376(6) . ?
C89 C90 1.544(6) . ?
C90 C92 1.525(6) . ?
C90 C93 1.543(6) . ?
C90 C91 1.544(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.398(6) . ?
C94 H94 0.9500 . ?
C95 C100 1.370(6) . ?
C95 C96 1.542(6) . ?
C96 C99A 1.429(11) . ?
C96 C97 1.455(9) . ?
C96 C98A 1.534(11) . ?
C96 C98 1.544(8) . ?
C96 C97A 1.605(11) . ?
C96 C99 1.634(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 H100 0.9500 . ?
Cl1 C101 1.828(9) . ?
Cl2 C101 1.649(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
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
O2 Zn1 O1 C23 -158.8(3) . . . . ?
N2 Zn1 O1 C23 -5.1(3) . . . . ?
N3 Zn1 O1 C23 -64.4(5) . . . . ?
N1 Zn1 O1 C23 103.7(3) . . . . ?
O1 Zn1 O2 C38 -171.8(3) . . . . ?
N2 Zn1 O2 C38 89.1(4) . . . . ?
N3 Zn1 O2 C38 30.4(3) . . . . ?
N1 Zn1 O2 C38 -69.1(3) . . . . ?
O1 Zn1 N1 C15 -6.1(3) . . . . ?
O2 Zn1 N1 C15 -102.1(3) . . . . ?
N2 Zn1 N1 C15 88.0(3) . . . . ?
N3 Zn1 N1 C15 169.3(3) . . . . ?
O1 Zn1 N1 C14 164.3(3) . . . . ?
O2 Zn1 N1 C14 68.3(3) . . . . ?
N2 Zn1 N1 C14 -101.6(3) . . . . ?
N3 Zn1 N1 C14 -20.3(3) . . . . ?
O1 Zn1 N2 C21 4.8(3) . . . . ?
O2 Zn1 N2 C21 105.1(3) . . . . ?
N3 Zn1 N2 C21 165.4(3) . . . . ?
N1 Zn1 N2 C21 -97.9(3) . . . . ?
O1 Zn1 N2 C20 -174.5(2) . . . . ?
O2 Zn1 N2 C20 -74.3(4) . . . . ?
N3 Zn1 N2 C20 -13.9(2) . . . . ?
N1 Zn1 N2 C20 82.8(3) . . . . ?
O1 Zn1 N3 C36 -113.2(4) . . . . ?
O2 Zn1 N3 C36 -17.3(3) . . . . ?
N2 Zn1 N3 C36 -174.4(3) . . . . ?
N1 Zn1 N3 C36 78.6(3) . . . . ?
O1 Zn1 N3 C19 74.3(4) . . . . ?
O2 Zn1 N3 C19 170.1(2) . . . . ?
N2 Zn1 N3 C19 13.0(2) . . . . ?
N1 Zn1 N3 C19 -93.9(2) . . . . ?
C7 P1 C1 C6 122.3(4) . . . . ?
C13 P1 C1 C6 -132.1(4) . . . . ?
C7 P1 C1 C2 -58.1(5) . . . . ?
C13 P1 C1 C2 47.5(5) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
P1 C1 C2 C3 177.9(4) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C4 C5 C6 C1 -1.4(10) . . . . ?
C2 C1 C6 C5 2.4(9) . . . . ?
P1 C1 C6 C5 -177.9(5) . . . . ?
C1 P1 C7 C8 -15.9(4) . . . . ?
C13 P1 C7 C8 -121.3(4) . . . . ?
C1 P1 C7 C12 169.0(4) . . . . ?
C13 P1 C7 C12 63.6(4) . . . . ?
C12 C7 C8 C9 -0.6(7) . . . . ?
P1 C7 C8 C9 -175.7(4) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C8 C7 C12 C11 0.1(7) . . . . ?
P1 C7 C12 C11 175.5(4) . . . . ?
C1 P1 C13 C14 -92.4(4) . . . . ?
C7 P1 C13 C14 13.9(4) . . . . ?
C1 P1 C13 C17 89.2(4) . . . . ?
C7 P1 C13 C17 -164.4(4) . . . . ?
C15 N1 C14 C13 -0.6(6) . . . . ?
Zn1 N1 C14 C13 -171.2(3) . . . . ?
C17 C13 C14 N1 -0.6(6) . . . . ?
P1 C13 C14 N1 -178.9(3) . . . . ?
C14 N1 C15 C16 1.1(6) . . . . ?
Zn1 N1 C15 C16 171.8(4) . . . . ?
N1 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C13 -0.6(8) . . . . ?
C14 C13 C17 C16 1.2(7) . . . . ?
P1 C13 C17 C16 179.6(4) . . . . ?
C20 C18 C19 C20 1.7(6) 2 . . . ?
C20 C18 C19 N3 -178.6(3) 2 . . . ?
C36 N3 C19 C18 -2.8(6) . . . . ?
Zn1 N3 C19 C18 169.9(3) . . . . ?
C36 N3 C19 C20 176.9(3) . . . . ?
Zn1 N3 C19 C20 -10.3(4) . . . . ?
C21 N2 C20 C18 13.3(6) . . . 2 ?
Zn1 N2 C20 C18 -167.3(3) . . . 2 ?
C21 N2 C20 C19 -166.5(3) . . . . ?
Zn1 N2 C20 C19 12.8(4) . . . . ?
C18 C19 C20 C18 -1.6(6) . . . 2 ?
N3 C19 C20 C18 178.6(3) . . . 2 ?
C18 C19 C20 N2 178.3(3) . . . . ?
N3 C19 C20 N2 -1.5(5) . . . . ?
C20 N2 C21 C22 176.3(4) . . . . ?
Zn1 N2 C21 C22 -2.9(6) . . . . ?
N2 C21 C22 C35 178.8(4) . . . . ?
N2 C21 C22 C23 -1.2(6) . . . . ?
Zn1 O1 C23 C22 2.9(5) . . . . ?
Zn1 O1 C23 C24 -177.4(3) . . . . ?
C35 C22 C23 O1 -178.6(4) . . . . ?
C21 C22 C23 O1 1.5(6) . . . . ?
C35 C22 C23 C24 1.7(5) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
O1 C23 C24 C29 179.6(3) . . . . ?
C22 C23 C24 C29 -0.7(5) . . . . ?
O1 C23 C24 C25 0.9(5) . . . . ?
C22 C23 C24 C25 -179.4(3) . . . . ?
C29 C24 C25 C28 -119.2(4) . . . . ?
C23 C24 C25 C28 59.5(5) . . . . ?
C29 C24 C25 C27 119.6(4) . . . . ?
C23 C24 C25 C27 -61.7(5) . . . . ?
C29 C24 C25 C26 -0.2(6) . . . . ?
C23 C24 C25 C26 178.5(4) . . . . ?
C23 C24 C29 C30 -1.0(6) . . . . ?
C25 C24 C29 C30 177.7(4) . . . . ?
C24 C29 C30 C35 1.6(6) . . . . ?
C24 C29 C30 C31 -178.5(5) . . . . ?
C35 C30 C31 C32A 101.1(8) . . . . ?
C29 C30 C31 C32A -78.8(8) . . . . ?
C35 C30 C31 C33 -119.2(6) . . . . ?
C29 C30 C31 C33 60.9(8) . . . . ?
C35 C30 C31 C34 12.4(9) . . . . ?
C29 C30 C31 C34 -167.5(7) . . . . ?
C35 C30 C31 C33A -135.5(8) . . . . ?
C29 C30 C31 C33A 44.6(9) . . . . ?
C35 C30 C31 C34A -20.2(10) . . . . ?
C29 C30 C31 C34A 159.9(8) . . . . ?
C35 C30 C31 C32 127.0(6) . . . . ?
C29 C30 C31 C32 -52.9(7) . . . . ?
C29 C30 C35 C22 -0.5(6) . . . . ?
C31 C30 C35 C22 179.6(5) . . . . ?
C21 C22 C35 C30 178.9(4) . . . . ?
C23 C22 C35 C30 -1.1(6) . . . . ?
C19 N3 C36 C37 177.0(4) . . . . ?
Zn1 N3 C36 C37 5.1(6) . . . . ?
N3 C36 C37 C50 -176.1(4) . . . . ?
N3 C36 C37 C38 4.8(6) . . . . ?
Zn1 O2 C38 C39 152.3(3) . . . . ?
Zn1 O2 C38 C37 -30.3(5) . . . . ?
C50 C37 C38 O2 -171.8(4) . . . . ?
C36 C37 C38 O2 7.3(6) . . . . ?
C50 C37 C38 C39 5.7(5) . . . . ?
C36 C37 C38 C39 -175.2(4) . . . . ?
O2 C38 C39 C44 171.0(3) . . . . ?
C37 C38 C39 C44 -6.5(5) . . . . ?
O2 C38 C39 C40 -7.8(5) . . . . ?
C37 C38 C39 C40 174.7(3) . . . . ?
C44 C39 C40 C41 8.2(5) . . . . ?
C38 C39 C40 C41 -173.0(4) . . . . ?
C44 C39 C40 C42 -112.3(4) . . . . ?
C38 C39 C40 C42 66.5(4) . . . . ?
C44 C39 C40 C43 127.7(4) . . . . ?
C38 C39 C40 C43 -53.5(5) . . . . ?
C38 C39 C44 C45 2.3(6) . . . . ?
C40 C39 C44 C45 -178.9(4) . . . . ?
C39 C44 C45 C50 2.8(6) . . . . ?
C39 C44 C45 C46 -176.7(4) . . . . ?
C50 C45 C46 C49A 29.9(9) . . . . ?
C44 C45 C46 C49A -150.7(7) . . . . ?
C50 C45 C46 C48 175.9(6) . . . . ?
C44 C45 C46 C48 -4.7(8) . . . . ?
C50 C45 C46 C48A 159.7(7) . . . . ?
C44 C45 C46 C48A -20.8(9) . . . . ?
C50 C45 C46 C49 53.0(7) . . . . ?
C44 C45 C46 C49 -127.6(6) . . . . ?
C50 C45 C46 C47 -62.2(6) . . . . ?
C44 C45 C46 C47 117.3(5) . . . . ?
C50 C45 C46 C47A -87.6(7) . . . . ?
C44 C45 C46 C47A 91.9(7) . . . . ?
C44 C45 C50 C37 -3.6(6) . . . . ?
C46 C45 C50 C37 175.9(4) . . . . ?
C36 C37 C50 C45 -179.7(4) . . . . ?
C38 C37 C50 C45 -0.6(6) . . . . ?
O4 Zn2 O3 C73 -169.9(3) . . . . ?
N6 Zn2 O3 C73 95.6(4) . . . . ?
N5 Zn2 O3 C73 32.0(3) . . . . ?
N4 Zn2 O3 C73 -70.5(3) . . . . ?
O3 Zn2 O4 C88 -170.8(3) . . . . ?
N6 Zn2 O4 C88 -19.0(3) . . . . ?
N5 Zn2 O4 C88 -77.7(4) . . . . ?
N4 Zn2 O4 C88 83.1(3) . . . . ?
O3 Zn2 N4 C64 -165.8(3) . . . . ?
O4 Zn2 N4 C64 -70.0(3) . . . . ?
N6 Zn2 N4 C64 20.9(3) . . . . ?
N5 Zn2 N4 C64 102.8(3) . . . . ?
O3 Zn2 N4 C65 6.6(3) . . . . ?
O4 Zn2 N4 C65 102.4(3) . . . . ?
N6 Zn2 N4 C65 -166.7(3) . . . . ?
N5 Zn2 N4 C65 -84.8(3) . . . . ?
O3 Zn2 N5 C71 -26.2(3) . . . . ?
O4 Zn2 N5 C71 -120.3(3) . . . . ?
N6 Zn2 N5 C71 179.4(3) . . . . ?
N4 Zn2 N5 C71 79.2(3) . . . . ?
O3 Zn2 N5 C70 165.2(2) . . . . ?
O4 Zn2 N5 C70 71.2(4) . . . . ?
N6 Zn2 N5 C70 10.9(2) . . . . ?
N4 Zn2 N5 C70 -89.4(2) . . . . ?
O3 Zn2 N6 C86 107.0(3) . . . . ?
O4 Zn2 N6 C86 11.5(3) . . . . ?
N5 Zn2 N6 C86 172.6(3) . . . . ?
N4 Zn2 N6 C86 -86.6(3) . . . . ?
O3 Zn2 N6 C69 -76.7(3) . . . . ?
O4 Zn2 N6 C69 -172.3(2) . . . . ?
N5 Zn2 N6 C69 -11.2(2) . . . . ?
N4 Zn2 N6 C69 89.6(2) . . . . ?
C57 P2 C51 C56 -120.5(4) . . . . ?
C63 P2 C51 C56 135.6(4) . . . . ?
C57 P2 C51 C52 61.6(5) . . . . ?
C63 P2 C51 C52 -42.3(5) . . . . ?
C56 C51 C52 C53 2.1(8) . . . . ?
P2 C51 C52 C53 180.0(4) . . . . ?
C51 C52 C53 C54 -1.9(8) . . . . ?
C52 C53 C54 C55 0.0(10) . . . . ?
C53 C54 C55 C56 1.6(11) . . . . ?
C54 C55 C56 C51 -1.3(10) . . . . ?
C52 C51 C56 C55 -0.5(8) . . . . ?
P2 C51 C56 C55 -178.5(5) . . . . ?
C51 P2 C57 C62 1.9(4) . . . . ?
C63 P2 C57 C62 105.3(4) . . . . ?
C51 P2 C57 C58 178.1(3) . . . . ?
C63 P2 C57 C58 -78.5(4) . . . . ?
C62 C57 C58 C59 -1.5(7) . . . . ?
P2 C57 C58 C59 -178.1(4) . . . . ?
C57 C58 C59 C60 1.3(8) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C59 C60 C61 C62 0.4(7) . . . . ?
C58 C57 C62 C61 1.2(7) . . . . ?
P2 C57 C62 C61 177.4(4) . . . . ?
C60 C61 C62 C57 -0.7(7) . . . . ?
C51 P2 C63 C64 89.6(4) . . . . ?
C57 P2 C63 C64 -17.0(4) . . . . ?
C51 P2 C63 C67 -89.8(4) . . . . ?
C57 P2 C63 C67 163.6(3) . . . . ?
C65 N4 C64 C63 0.2(6) . . . . ?
Zn2 N4 C64 C63 173.0(3) . . . . ?
C67 C63 C64 N4 -0.3(6) . . . . ?
P2 C63 C64 N4 -179.7(3) . . . . ?
C64 N4 C65 C66 0.0(6) . . . . ?
Zn2 N4 C65 C66 -172.5(3) . . . . ?
N4 C65 C66 C67 0.0(7) . . . . ?
C65 C66 C67 C63 -0.1(7) . . . . ?
C64 C63 C67 C66 0.3(6) . . . . ?
P2 C63 C67 C66 179.8(4) . . . . ?
C70 C68 C69 N6 -179.5(3) 2_655 . . . ?
C70 C68 C69 C70 0.7(6) 2_655 . . . ?
C86 N6 C69 C68 6.4(5) . . . . ?
Zn2 N6 C69 C68 -170.0(3) . . . . ?
C86 N6 C69 C70 -173.8(3) . . . . ?
Zn2 N6 C69 C70 9.9(4) . . . . ?
C71 N5 C70 C68 2.5(6) . . . 2_655 ?
Zn2 N5 C70 C68 171.0(3) . . . 2_655 ?
C71 N5 C70 C69 -177.4(3) . . . . ?
Zn2 N5 C70 C69 -8.9(4) . . . . ?
C68 C69 C70 C68 -0.6(6) . . . 2_655 ?
N6 C69 C70 C68 179.5(3) . . . 2_655 ?
C68 C69 C70 N5 179.3(3) . . . . ?
N6 C69 C70 N5 -0.6(5) . . . . ?
C70 N5 C71 C72 -178.6(3) . . . . ?
Zn2 N5 C71 C72 14.0(5) . . . . ?
N5 C71 C72 C73 6.0(6) . . . . ?
N5 C71 C72 C85 -177.7(4) . . . . ?
Zn2 O3 C73 C72 -23.2(5) . . . . ?
Zn2 O3 C73 C74 158.8(3) . . . . ?
C85 C72 C73 O3 -178.8(3) . . . . ?
C71 C72 C73 O3 -2.7(6) . . . . ?
C85 C72 C73 C74 -0.8(5) . . . . ?
C71 C72 C73 C74 175.3(3) . . . . ?
O3 C73 C74 C79 178.8(3) . . . . ?
C72 C73 C74 C79 0.7(5) . . . . ?
O3 C73 C74 C75 -1.0(5) . . . . ?
C72 C73 C74 C75 -179.0(3) . . . . ?
C79 C74 C75 C76 -118.4(4) . . . . ?
C73 C74 C75 C76 61.3(4) . . . . ?
C79 C74 C75 C78 120.5(4) . . . . ?
C73 C74 C75 C78 -59.8(5) . . . . ?
C79 C74 C75 C77 0.7(5) . . . . ?
C73 C74 C75 C77 -179.6(3) . . . . ?
C73 C74 C79 C80 -0.1(6) . . . . ?
C75 C74 C79 C80 179.7(3) . . . . ?
C74 C79 C80 C85 -0.5(6) . . . . ?
C74 C79 C80 C81 179.4(4) . . . . ?
C85 C80 C81 C84 -1.0(6) . . . . ?
C79 C80 C81 C84 179.1(4) . . . . ?
C85 C80 C81 C82 -122.8(4) . . . . ?
C79 C80 C81 C82 57.3(5) . . . . ?
C85 C80 C81 C83 119.0(4) . . . . ?
C79 C80 C81 C83 -60.9(5) . . . . ?
C79 C80 C85 C72 0.3(5) . . . . ?
C81 C80 C85 C72 -179.5(4) . . . . ?
C73 C72 C85 C80 0.3(6) . . . . ?
C71 C72 C85 C80 -176.2(3) . . . . ?
C69 N6 C86 C87 -178.5(3) . . . . ?
Zn2 N6 C86 C87 -2.6(5) . . . . ?
N6 C86 C87 C100 174.5(4) . . . . ?
N6 C86 C87 C88 -6.2(6) . . . . ?
Zn2 O4 C88 C89 -164.8(3) . . . . ?
Zn2 O4 C88 C87 16.6(5) . . . . ?
C100 C87 C88 O4 178.7(4) . . . . ?
C86 C87 C88 O4 -0.5(6) . . . . ?
C100 C87 C88 C89 0.0(5) . . . . ?
C86 C87 C88 C89 -179.2(4) . . . . ?
O4 C88 C89 C94 179.7(4) . . . . ?
C87 C88 C89 C94 -1.6(5) . . . . ?
O4 C88 C89 C90 0.4(5) . . . . ?
C87 C88 C89 C90 179.1(3) . . . . ?
C94 C89 C90 C92 2.1(6) . . . . ?
C88 C89 C90 C92 -178.6(4) . . . . ?
C94 C89 C90 C93 -117.7(4) . . . . ?
C88 C89 C90 C93 61.5(5) . . . . ?
C94 C89 C90 C91 121.0(4) . . . . ?
C88 C89 C90 C91 -59.7(5) . . . . ?
C88 C89 C94 C95 1.4(6) . . . . ?
C90 C89 C94 C95 -179.3(4) . . . . ?
C89 C94 C95 C100 0.4(7) . . . . ?
C89 C94 C95 C96 -177.6(4) . . . . ?
C100 C95 C96 C99A -98.0(7) . . . . ?
C94 C95 C96 C99A 80.0(7) . . . . ?
C100 C95 C96 C97 119.5(6) . . . . ?
C94 C95 C96 C97 -62.5(7) . . . . ?
C100 C95 C96 C98A 28.8(8) . . . . ?
C94 C95 C96 C98A -153.3(7) . . . . ?
C100 C95 C96 C98 -7.1(7) . . . . ?
C94 C95 C96 C98 170.9(5) . . . . ?
C100 C95 C96 C97A 141.6(6) . . . . ?
C94 C95 C96 C97A -40.4(7) . . . . ?
C100 C95 C96 C99 -121.7(5) . . . . ?
C94 C95 C96 C99 56.2(6) . . . . ?
C94 C95 C100 C87 -2.1(6) . . . . ?
C96 C95 C100 C87 175.9(4) . . . . ?
C86 C87 C100 C95 -178.8(4) . . . . ?
C88 C87 C100 C95 1.9(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.056 0.500 0.000 1020.7 169.2
2 0.446 0.677 0.454 7.7 0.4
3 0.553 0.323 0.546 7.7 0.3
