#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317668.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_4317668
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Savariraj Kingsley'
'Brian Rhatigan'
'Matthew K. Lam. '
'Arnold L. Rheingold'
_publ_contact_author
; 
     Chandrasekhar. V
     Department of Chemistry
     IIT, Kanpur 208 016
     India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91 512 597 436'
_publ_contact_author_phone       '+91 512 597 435'
_publ_section_title
;
 New Structural Forms in Molecular Metal Phosphonates: Novel Tri- and
 Hexanuclear Zinc(II) Cages Containing Phosphonate and Pyrazole Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1030
_journal_page_last               1032
_journal_paper_doi               10.1021/ic011154y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C64 H84 Cl4 N16 O12 P4 Zn6, 4(C6 H6)'
_chemical_formula_sum            'C88 H108 Cl4 N16 O12 P4 Zn6'
_chemical_formula_weight         2239.90
_chemical_melting_point          168
_chemical_name_common            6Zn-cluster
_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                97.4881(50)
_cell_angle_beta                 94.3542(70)
_cell_angle_gamma                112.0637(60)
_cell_formula_units_Z            1
_cell_length_a                   12.7594(20)
_cell_length_b                   14.5816(20)
_cell_length_c                   15.1866(20)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1.5
_cell_volume                     2572.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13321
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.766
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.766
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+5.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3339
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                6986
_reflns_number_total             7392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011154y_1.cif
_cod_data_source_block           6ZN-CLUSTER
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uisi' was replaced with 'Uiso'
value.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2572.17(2)
_cod_database_code               4317668
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 1.0399(1) 1.45165(9) -0.14177(8) 0.0027(1) Uani 1 1 d . . .
Zn2 Zn 0.9092(1) 1.1964(1) -0.02652(8) 0.0031(1) Uani 1 1 d . . .
Zn3 Zn 0.7683(1) 1.2071(1) -0.38045(9) 0.0034(1) Uani 1 1 d . . .
Cl1 Cl 0.7942(3) 1.1455(3) -0.5146(2) 0.0053(1) Uani 1 1 d . . .
Cl2 Cl 0.7786(3) 1.0689(3) 0.0219(2) 0.0051(1) Uani 1 1 d . . .
P1 P 0.9691(2) 1.2276(2) -0.2177(2) 0.0026(1) Uani 1 1 d . . .
P2 P 1.1635(2) 1.6118(2) 0.0342(2) 0.0027(1) Uani 1 1 d . . .
O1 O 1.1489(7) 1.5192(6) -0.0326(5) 0.0034(2) Uani 1 1 d . . .
O2 O 1.0578(7) 1.3265(5) -0.1636(5) 0.0030(2) Uani 1 1 d . . .
O3 O 0.8788(6) 1.4150(6) -0.1226(5) 0.0032(2) Uani 1 1 d . . .
O5 O 0.9031(7) 1.2477(6) -0.2939(5) 0.0034(2) Uani 1 1 d . . .
O6 O 0.8888(7) 1.1640(6) -0.1574(5) 0.0032(2) Uani 1 1 d . . .
O7 O 0.8921(6) 1.3256(6) 0.0094(5) 0.0027(2) Uani 1 1 d . . .
N1 N 1.0786(8) 1.5472(7) -0.2306(7) 0.0032(2) Uani 1 1 d . . .
N2 N 1.1012(8) 1.6444(7) -0.1997(6) 0.0031(2) Uani 1 1 d . . .
H2A H 1.1090 1.6696 -0.1432 0.0037 Uiso 1 1 calc R . .
C1 C 1.0780(10) 1.5377(9) -0.3208(8) 0.0035(3) Uani 1 1 d . . .
C2 C 1.1004(11) 1.6314(11) -0.3438(8) 0.0045(3) Uani 1 1 d . . .
H2B H 1.1077 1.6474 -0.4016 0.0054 Uiso 1 1 calc R . .
C3 C 1.1102(11) 1.6974(10) -0.2662(9) 0.0041(3) Unai 1 1 d . . .
C4 C 1.0624(14) 1.4428(10) -0.3790(9) 0.0053(4) Uani 1 1 d . . .
H4B H 1.0474 1.3897 -0.3434 0.0079 Uiso 1 1 calc R . .
H4C H 1.1311 1.4512 -0.4062 0.0079 Uiso 1 1 calc R . .
H4D H 0.9984 1.4252 -0.4256 0.0079 Uiso 1 1 calc R . .
C5 C 1.1348(16) 1.8070(11) -0.2505(10) 0.0061(4) Uani 1 1 d . . .
H5A H 1.1361 1.8297 -0.1873 0.0092 Uiso 1 1 calc R . .
H5B H 1.0759 1.8191 -0.2853 0.0092 Uiso 1 1 calc R . .
H5C H 1.2083 1.8434 -0.2685 0.0092 Uiso 1 1 calc R . .
N3 N 1.0732(9) 1.2321(8) 0.0294(7) 0.0041(2) Uani 1 1 d . . .
N4 N 1.1558(9) 1.3172(10) 0.0129(8) 0.0053(3) Uani 1 1 d . . .
H4A H 1.1422 1.3635 -0.0107 0.0064 Uiso 1 1 calc R . .
C6 C 1.1279(11) 1.1832(11) 0.0698(8) 0.0039(3) Uani 1 1 d . . .
C7 C 1.2441(14) 1.2387(12) 0.0779(10) 0.0055(4) Uani 1 1 d . . .
C8 C 1.2618(11) 1.3210(11) 0.0376(10) 0.0049(3) Uani 1 1 d . . .
C9 C 1.0676(13) 1.0913(12) 0.1046(10) 0.0052(4) Uani 1 1 d . . .
H9A H 0.9861 1.0695 0.0872 0.0078 Uiso 1 1 calc R . .
H9B H 1.0844 1.1042 0.1694 0.0078 Uiso 1 1 calc R . .
H9C H 1.0925 1.0392 0.0801 0.0078 Uiso 1 1 calc R . .
C10 C 1.3672(15) 1.4101(17) 0.0251(17) 0.0097(8) Uani 1 1 d . . .
H10A H 1.3441 1.4529 -0.0089 0.0145 Uiso 1 1 calc R . .
H10B H 1.4172 1.3859 -0.0071 0.0145 Uiso 1 1 calc R . .
H10C H 1.4073 1.4481 0.0832 0.0145 Uiso 1 1 calc R . .
N5 N 0.7473(9) 1.3382(8) -0.3800(7) 0.0038(2) Uani 1 1 d . . .
N6 N 0.7830(9) 1.4102(8) -0.3055(7) 0.0042(3) Uani 1 1 d . . .
H6A H 0.8099 1.4021 -0.2540 0.0050 Uiso 1 1 calc R . .
C11 C 0.7111(11) 1.3786(12) -0.4444(10) 0.0051(4) Uani 1 1 d . . .
C12 C 0.7272(13) 1.4779(12) -0.4078(11) 0.0056(4) Uani 1 1 d . . .
H12A H 0.7102 1.5237 -0.4383 0.0067 Uiso 1 1 calc R . .
C13 C 0.7720(11) 1.4949(11) -0.3200(10) 0.0047(3) Uani 1 1 d . . .
C14 C 0.6610(13) 1.3235(15) -0.5372(9) 0.0063(5) Uani 1 1 d . . .
H14A H 0.6608 1.2564 -0.5430 0.0095 Uiso 1 1 calc R . .
H14B H 0.7063 1.3592 -0.5798 0.0095 Uiso 1 1 calc R . .
H14C H 0.5834 1.3192 -0.5493 0.0095 Uiso 1 1 calc R . .
C15 C 0.8068(15) 1.5836(12) -0.2457(13) 0.0065(4) Uani 1 1 d . . .
H15A H 0.8353 1.5674 -0.1913 0.0097 Uiso 1 1 calc R . .
H15B H 0.7413 1.6001 -0.2355 0.0097 Uiso 1 1 calc R . .
H15C H 0.8663 1.6407 -0.2623 0.0097 Uiso 1 1 calc R . .
N7 N 0.6411(8) 1.1154(8) -0.3245(7) 0.0043(3) Uani 1 1 d . . .
N8 N 0.6583(9) 1.0718(8) -0.2527(7) 0.0041(2) Uani 1 1 d . . .
H8A H 0.7237 1.0874 -0.2201 0.0049 Uiso 1 1 calc R . .
C16 C 0.5288(12) 1.0695(11) -0.3549(9) 0.0047(3) Uani 1 1 d . . .
C17 C 0.4787(13) 0.9972(13) -0.3060(11) 0.0062(4) Uani 1 1 d . . .
H17A H 0.4018 0.9522 -0.3163 0.0074 Uiso 1 1 calc R . .
C18 C 0.5581(13) 1.0010(12) -0.2402(11) 0.0065(5) Unai 1 1 d . . .
C19 C 0.4773(13) 1.1016(14) -0.4329(13) 0.0069(5) Uani 1 1 d . . .
H19A H 0.3962 1.0606 -0.4463 0.0103 Uiso 1 1 calc R . .
H19B H 0.5141 1.0930 -0.4852 0.0103 Uiso 1 1 calc R . .
H19C H 0.4887 1.1716 -0.4171 0.0103 Uiso 1 1 calc R . .
C20 C 0.5495(18) 0.9410(18) -0.1667(16) 0.0113(10) Uani 1 1 d . . .
H20A H 0.4709 0.8949 -0.1689 0.0169 Uiso 1 1 calc R . .
H20B H 0.5744 0.9857 -0.1093 0.0169 Uiso 1 1 calc R . .
H20C H 0.5976 0.9032 -0.1741 0.0169 Uiso 1 1 calc R . .
C21 C 1.0622(13) 1.1435(12) -0.3532(9) 0.0048(3) Uani 1 1 d . . .
H21A H 1.0259 1.1695 -0.3936 0.0058 Uiso 1 1 calc R . .
C22 C 1.1283(18) 1.0929(12) -0.3849(12) 0.0072(6) Uani 1 1 d . . .
H22A H 1.1357 1.0828 -0.4461 0.0087 Uiso 1 1 calc R . .
C23 C 1.1834(11) 1.0574(10) -0.3225(11) 0.0051(4) Uani 1 1 d . . .
H23A H 1.2298 1.0243 -0.3430 0.0061 Uiso 1 1 calc R . .
C24 C 1.1732(10) 1.0685(10) -0.2340(10) 0.0045(3) Uani 1 1 d . . .
H24A H 1.2119 1.0435 -0.1945 0.0054 Uiso 1 1 calc R . .
C25 C 1.1049(11) 1.1174(10) -0.2019(9) 0.0041(3) Uani 1 1 d . . .
H25A H 1.0961 1.1242 -0.1408 0.0049 Uiso 1 1 calc R . .
C26 C 1.0483(10) 1.1570(8) -0.2621(8) 0.0030(2) Uani 1 1 d . . .
C27 C 1.3699(13) 1.7611(13) 0.0139(12) 0.0066(5) Uani 1 1 d . . .
H27A H 1.3269 1.7744 -0.0321 0.0079 Uiso 1 1 calc R . .
C28 C 1.4873(13) 1.8183(14) 0.0327(14) 0.0070(5) Uani 1 1 d . . .
H28A H 1.5224 1.8687 -0.0008 0.0085 Uiso 1 1 calc R . .
C29 C 1.5495(18) 1.8010(20) 0.0987(18) 0.0121(10) Uani 1 1 d . . .
H29A H 1.6294 1.8348 0.1092 0.0146 Uiso 1 1 calc R . .
C30 C 1.4952(16) 1.7350(30) 0.1492(15) 0.0133(13) Uani 1 1 d . . .
H30A H 1.5376 1.7293 0.2002 0.0160 Uiso 1 1 calc R . .
C31 C 1.3830(17) 1.6747(17) 0.1318(15) 0.0097(7) Uani 1 1 d . . .
H31A H 1.3509 1.6258 0.1674 0.0116 Uiso 1 1 calc R . .
C32 C 1.3150(9) 1.6856(9) 0.0609(7) 0.0032(3) Uani 1 1 d . . .
C41 C 0.4320(30) 1.6060(20) -0.2210(20) 0.0116(9) Uani 1 1 d . . .
H41A H 0.4509 1.6726 -0.1940 0.0140 Uiso 1 1 calc R . .
C42 C 0.4940(20) 1.5840(40) -0.2900(30) 0.0190(30) Uani 1 1 d . . .
H42A H 0.5519 1.6349 -0.3115 0.0222 Uiso 1 1 calc R . .
C43 C 0.4610(20) 1.4860(40) -0.3221(18) 0.0162(19) Uani 1 1 d . . .
H43A H 0.5006 1.4671 -0.3664 0.0194 Uiso 1 1 calc R . .
C44 C 0.3760(30) 1.4120(30) -0.2950(20) 0.0130(11) Uani 1 1 d . . .
H44A H 0.3543 1.3444 -0.3202 0.0156 Uiso 1 1 calc R . .
C45 C 0.3257(19) 1.4410(20) -0.2303(18) 0.0102(8) Uani 1 1 d . . .
H45A H 0.2680 1.3906 -0.2082 0.0123 Uiso 1 1 calc R . .
C46 C 0.3520(20) 1.5350(30) -0.1954(17) 0.0119(10) Uani 1 1 d . . .
H46A H 0.3108 1.5508 -0.1510 0.0143 Uiso 1 1 calc R . .
C51 C 0.2270(20) 1.2709(15) -0.5307(13) 0.0080(6) Uani 1 1 d . . .
H51A H 0.2325 1.3273 -0.4898 0.0096 Uiso 1 1 calc R . .
C52 C 0.3295(16) 1.2535(16) -0.5405(13) 0.0079(5) Uani 1 1 d . . .
H52A H 0.4005 1.2938 -0.5065 0.0095 Uiso 1 1 calc R . .
C53 C 0.3136(19) 1.1740(20) -0.6032(15) 0.0099(8) Uani 1 1 d . . .
H53A H 0.3780 1.1603 -0.6147 0.0119 Uiso 1 1 calc R . .
C54 C 0.2131(17) 1.1129(15) -0.6507(14) 0.0077(5) Uani 1 1 d . . .
H54A H 0.2090 1.0583 -0.6934 0.0092 Uiso 1 1 calc R . .
C55 C 0.1147(19) 1.1300(17) -0.6368(14) 0.0095(7) Uani 1 1 d . . .
H55A H 0.0435 1.0862 -0.6687 0.0114 Uiso 1 1 calc R . .
C56 C 0.1235(14) 1.2117(17) -0.5759(13) 0.0077(6) Uani 1 1 d . . .
H56A H 0.0589 1.2260 -0.5662 0.0092 Uiso 1 1 calc R . .
H7A H 1.3014 1.2227 0.1064 0.0066 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 101.1(3) . . ?
O2 Zn1 O3 104.8(3) . . ?
O1 Zn1 O3 113.7(3) . . ?
O2 Zn1 N1 121.0(4) . . ?
O1 Zn1 N1 106.6(4) . . ?
O3 Zn1 N1 109.7(4) . . ?
O6 Zn2 O7 109.1(3) . . ?
O6 Zn2 N3 112.7(4) . . ?
O7 Zn2 N3 101.0(4) . . ?
O6 Zn2 Cl2 107.3(2) . . ?
O7 Zn2 Cl2 112.2(2) . . ?
N3 Zn2 Cl2 114.6(3) . . ?
O5 Zn3 N7 105.4(4) . . ?
O5 Zn3 N5 101.8(4) . . ?
N7 Zn3 N5 108.3(5) . . ?
O5 Zn3 Cl1 111.8(3) . . ?
N7 Zn3 Cl1 116.4(3) . . ?
N5 Zn3 Cl1 112.0(3) . . ?
O5 P1 O2 110.5(5) . . ?
O5 P1 O6 111.6(5) . . ?
O2 P1 O6 111.8(4) . . ?
O5 P1 C26 109.3(5) . . ?
O2 P1 C26 106.2(5) . . ?
O6 P1 C26 107.2(5) . . ?
O1 P2 O3 112.1(5) . 2_785 ?
O1 P2 O7 109.7(4) . 2_785 ?
O3 P2 O7 113.4(4) 2_785 2_785 ?
O1 P2 C32 107.0(5) . . ?
O3 P2 C32 106.1(5) 2_785 . ?
O7 P2 C32 108.3(5) 2_785 . ?
P2 O1 Zn1 130.7(5) . . ?
P1 O2 Zn1 125.9(5) . . ?
P2 O3 Zn1 122.6(5) 2_785 . ?
P1 O5 Zn3 150.4(5) . . ?
P1 O6 Zn2 124.3(5) . . ?
N2 N1 C1 106.9(9) . . ?
N2 N1 Zn1 117.3(7) . . ?
C1 N1 Zn1 135.5(8) . . ?
C3 N2 N1 111.8(10) . . ?
C6 N3 N4 106.1(10) . . ?
C6 N3 Zn2 134.9(9) . . ?
N4 N3 Zn2 118.0(8) . . ?
C8 N4 N3 111.8(11) . . ?
C11 N5 N6 105.8(11) . . ?
C11 N5 Zn3 133.1(10) . . ?
N6 N5 Zn3 120.9(8) . . ?
C13 N6 N5 112.5(11) . . ?
C16 N7 N8 105.6(10) . . ?
C16 N7 Zn3 129.9(9) . . ?
N8 N7 Zn3 123.5(7) . . ?
C18 N8 N7 109.7(10) . . ?
N1 C1 C2 107.8(11) . . ?
N1 C1 C4 123.4(11) . . ?
C2 C1 C4 128.7(11) . . ?
C1 C2 C3 107.7(11) . . ?
N2 C3 C2 105.8(12) . . ?
N2 C3 C5 122.8(12) . . ?
C2 C3 C5 131.3(12) . . ?
N3 C6 C7 108.5(12) . . ?
N3 C6 C9 122.5(12) . . ?
C7 C6 C9 128.8(12) . . ?
C8 C7 C6 108.7(12) . . ?
N4 C8 C7 104.6(12) . . ?
N4 C8 C10 120.6(13) . . ?
C7 C8 C10 134.5(14) . . ?
N5 C11 C12 108.3(14) . . ?
N5 C11 C14 123.7(15) . . ?
C12 C11 C14 127.9(14) . . ?
C13 C12 C11 107.3(13) . . ?
N6 C13 C12 106.0(13) . . ?
N6 C13 C15 120.7(13) . . ?
C12 C13 C15 133.3(14) . . ?
N7 C16 C17 109.5(13) . . ?
N7 C16 C19 120.4(12) . . ?
C17 C16 C19 130.1(14) . . ?
C18 C17 C16 108.2(14) . . ?
C17 C18 N8 106.8(13) . . ?
C17 C18 C20 131.0(15) . . ?
N8 C18 C20 122.1(14) . . ?
C22 C21 C26 121.6(13) . . ?
C21 C22 C23 117.7(14) . . ?
C24 C23 C22 123.2(12) . . ?
C23 C24 C25 119.6(13) . . ?
C24 C25 C26 119.8(12) . . ?
C21 C26 C25 118.2(11) . . ?
C21 C26 P1 122.8(9) . . ?
C25 C26 P1 119.0(9) . . ?
C32 C27 C28 122.0(16) . . ?
C29 C28 C27 119.7(17) . . ?
C30 C29 C28 118.1(18) . . ?
C29 C30 C31 124.0(2) . . ?
C30 C31 C32 119.8(18) . . ?
C27 C32 C31 115.6(14) . . ?
C27 C32 P2 121.1(10) . . ?
C31 C32 P2 123.3(12) . . ?
C46 C41 C42 121(3) . . ?
C43 C42 C41 114(2) . . ?
C44 C43 C42 124(3) . . ?
C45 C44 C43 116(3) . . ?
C46 C45 C44 123(3) . . ?
C41 C46 C45 121(3) . . ?
C56 C51 C52 124(2) . . ?
C53 C52 C51 113.2(18) . . ?
C54 C53 C52 125(2) . . ?
C53 C54 C55 120.0(19) . . ?
C56 C55 C54 119.0(17) . . ?
C51 C56 C55 118(2) . . ?
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 O2 1.913(7) . ?
Zn1 O3 1.976(7) . ?
Zn2 O6 1.956(7) . ?
Zn2 N3 2.041(11) . ?
Zn3 O5 1.929(8) . ?
Zn3 N5 2.026(10) . ?
P1 O5 1.504(8) . ?
P1 O6 1.548(8) . ?
P2 O1 1.521(8) . ?
P2 O7 1.532(8) 2_785 ?
O3 P2 1.529(7) 2_785 ?
N1 N2 1.345(13) . ?
N2 C3 1.336(16) . ?
N3 N4 1.362(15) . ?
N5 C11 1.343(17) . ?
N6 C13 1.337(17) . ?
N7 N8 1.375(15) . ?
C1 C2 1.384(18) . ?
C2 C3 1.39(2) . ?
C6 C7 1.38(2) . ?
C7 C8 1.37(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.36(2) . ?
C16 C17 1.36(2) . ?
C17 C18 1.35(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.40(2) . ?
C24 C25 1.394(18) . ?
C27 C32 1.38(2) . ?
C28 C29 1.34(3) . ?
C30 C31 1.35(3) . ?
C41 C46 1.28(4) . ?
C42 C43 1.35(6) . ?
C44 C45 1.32(4) . ?
C51 C56 1.35(3) . ?
C52 C53 1.34(3) . ?
C54 C55 1.39(3) . ?
Zn1 O1 1.961(8) . ?
Zn1 N1 2.020(9) . ?
Zn2 O7 1.988(7) . ?
Zn2 Cl2 2.234(3) . ?
Zn3 N7 2.005(10) . ?
Zn3 Cl1 2.217(3) . ?
P1 O2 1.536(8) . ?
P1 C26 1.800(11) . ?
P2 O3 1.529(7) 2_785 ?
P2 C32 1.806(12) . ?
O7 P2 1.532(8) 2_785 ?
N1 C1 1.358(15) . ?
N3 C6 1.339(16) . ?
N4 C8 1.354(17) . ?
N5 N6 1.358(15) . ?
N7 C16 1.346(17) . ?
N8 C18 1.354(18) . ?
C1 C4 1.478(18) . ?
C3 C5 1.490(19) . ?
C6 C9 1.46(2) . ?
C8 C10 1.52(2) . ?
C11 C14 1.49(2) . ?
C13 C15 1.50(2) . ?
C16 C19 1.52(2) . ?
C18 C20 1.49(2) . ?
C21 C26 1.406(17) . ?
C23 C24 1.35(2) . ?
C25 C26 1.430(17) . ?
C27 C28 1.40(2) . ?
C29 C30 1.33(3) . ?
C31 C32 1.39(2) . ?
C41 C42 1.43(5) . ?
C43 C44 1.34(5) . ?
C45 C46 1.31(4) . ?
C51 C52 1.44(3) . ?
C53 C54 1.34(3) . ?
C55 C56 1.37(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O7 0.87 2.03 2.856(12) 159.0 2_785
N4 H4A O1 0.87 2.31 3.143(15) 160.9 .
N4 H4A O2 0.87 2.39 2.912(13) 119.1 .
N6 H6A O3 0.87 2.07 2.929(13) 167.6 .
N8 H8A O6 0.87 2.06 2.903(13) 162.8 .
