#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311225.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_4311225
loop_
_publ_author_name
'Bernhard Bauer-Siebenlist'
'Franc Meyer'
'Etelka Farkas'
'Denis Vidovic'
'Jose Antonio Cuesta-Seijo'
'Regine Herbst-Irmer'
'Hans Pritzkow'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Correlation of Structure and Function in Oligonuclear Zinc(II) Model
 Phosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4189
_journal_page_last               4202
_journal_paper_doi               10.1021/ic035491d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'C36 H66 N13 O8 P Zn4 2+, 2( Cl O4 -), 3( C H4 O), H2 O'
_chemical_formula_sum            'C39 H80 Cl2 N13 O20 P Zn4'
_chemical_formula_weight         1414.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 109.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.586(4)
_cell_length_b                   14.211(3)
_cell_length_c                   12.943(3)
_cell_measurement_reflns_used    14092
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      1.89
_cell_volume                     3040.3(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'WinRayGL (Soltek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14092
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'not determined'
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          'not determined'
_exptl_crystal_size_mid          'not determined'
_exptl_crystal_size_min          'not determined'
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1238P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                4427
_reflns_number_total             4786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035491dsi20031229_084522_1.cif
_cod_data_source_block           7
_cod_original_cell_volume        3040.3(12)
_cod_database_code               4311225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
P1 P 1.12981(18) 0.5000 0.2686(2) 0.0240(6) Uani 1 2 d S . .
O1 O 1.0500(5) 0.5000 0.1756(7) 0.0286(17) Uani 1 2 d S . .
O2 O 1.1444(4) 0.5902(3) 0.3341(4) 0.0271(11) Uani 1 1 d . . .
O3 O 1.1919(5) 0.5000 0.1985(7) 0.0327(18) Uani 1 2 d S . .
C31 C 1.2745(6) 0.5000 0.2415(9) 0.022(2) Uani 1 2 d S . .
C32 C 1.3122(9) 0.5000 0.1616(11) 0.040(3) Uani 1 2 d S . .
H32 H 1.2808 0.5000 0.0855 0.048 Uiso 1 2 calc SR . .
C33 C 1.3953(9) 0.5000 0.1952(13) 0.042(3) Uani 1 2 d S . .
H33 H 1.4214 0.5000 0.1420 0.050 Uiso 1 2 calc SR . .
C34 C 1.4416(8) 0.5000 0.3071(13) 0.041(3) Uani 1 2 d S . .
C35 C 1.4039(8) 0.5000 0.3857(10) 0.037(3) Uani 1 2 d S . .
H35 H 1.4357 0.5000 0.4616 0.044 Uiso 1 2 calc SR . .
C36 C 1.3204(8) 0.5000 0.3541(9) 0.030(2) Uani 1 2 d S . .
H36 H 1.2946 0.5000 0.4076 0.036 Uiso 1 2 calc SR . .
N7 N 1.5278(8) 0.5000 0.3439(12) 0.053(3) Uani 1 2 d S . .
O6 O 1.5598(9) 0.5000 0.2726(16) 0.108(6) Uani 1 2 d S . .
O7 O 1.5680(6) 0.5000 0.4374(11) 0.058(3) Uani 1 2 d S . .
Zn1 Zn 0.96933(6) 0.61070(5) 0.09962(7) 0.0273(2) Uani 1 1 d . . .
O4 O 0.9017(7) 0.5000 0.0324(7) 0.043(2) Uani 1 2 d SD . .
H4 H 0.877(19) 0.5000 -0.056(10) 0.14(11) Uiso 1 2 d SD . .
Zn2 Zn 1.08900(6) 0.62471(5) 0.44593(7) 0.0230(2) Uani 1 1 d . . .
O5 O 1.0960(6) 0.5000 0.5126(7) 0.0331(18) Uani 1 2 d SD . .
H5 H 1.135(8) 0.5000 0.598(10) 0.03(3) Uiso 1 2 d SD . .
N4 N 1.0423(5) 0.6894(5) 0.0312(6) 0.0368(17) Uani 1 1 d . . .
C11 C 1.1027(7) 0.7424(6) 0.1217(8) 0.043(2) Uani 1 1 d . . .
H11A H 1.1353 0.7823 0.0912 0.065 Uiso 1 1 calc R . .
H11B H 1.1380 0.6980 0.1744 0.065 Uiso 1 1 calc R . .
H11C H 1.0744 0.7819 0.1592 0.065 Uiso 1 1 calc R . .
C12 C 1.0854(7) 0.6322(6) -0.0256(8) 0.045(2) Uani 1 1 d . . .
H12A H 1.0463 0.5961 -0.0846 0.067 Uiso 1 1 calc R . .
H12B H 1.1223 0.5888 0.0268 0.067 Uiso 1 1 calc R . .
H12C H 1.1166 0.6735 -0.0570 0.067 Uiso 1 1 calc R . .
C1 C 0.9868(7) 0.7563(6) -0.0488(8) 0.042(2) Uani 1 1 d . . .
H1A H 1.0188 0.8089 -0.0629 0.050 Uiso 1 1 calc R . .
H1B H 0.9600 0.7233 -0.1193 0.050 Uiso 1 1 calc R . .
C2 C 0.9239(7) 0.7945(6) -0.0069(8) 0.047(2) Uani 1 1 d . . .
H2A H 0.8902 0.8412 -0.0595 0.056 Uiso 1 1 calc R . .
H2B H 0.9502 0.8266 0.0644 0.056 Uiso 1 1 calc R . .
N3 N 0.8717(5) 0.7156(5) 0.0076(6) 0.0379(18) Uani 1 1 d . . .
C21 C 0.8117(7) 0.6885(7) -0.1003(8) 0.051(3) Uani 1 1 d . . .
H21A H 0.7860 0.6289 -0.0928 0.076 Uiso 1 1 calc R . .
H21B H 0.8391 0.6810 -0.1542 0.076 Uiso 1 1 calc R . .
H21C H 0.7704 0.7376 -0.1252 0.076 Uiso 1 1 calc R . .
C3 C 0.8284(6) 0.7401(6) 0.0826(8) 0.038(2) Uani 1 1 d . . .
H3A H 0.7801 0.6995 0.0671 0.046 Uiso 1 1 calc R . .
H3B H 0.8100 0.8063 0.0700 0.046 Uiso 1 1 calc R . .
C4 C 0.8812(6) 0.7280(6) 0.1998(7) 0.0341(19) Uani 1 1 d . . .
N1 N 0.9498(4) 0.6770(4) 0.2265(5) 0.0277(14) Uani 1 1 d . . .
N2 N 0.9811(4) 0.6712(4) 0.3370(5) 0.0258(14) Uani 1 1 d . . .
C5 C 0.8682(6) 0.7570(5) 0.2954(7) 0.0334(19) Uani 1 1 d . . .
C6 C 0.9307(5) 0.7188(6) 0.3795(7) 0.0293(17) Uani 1 1 d . . .
C7 C 0.9478(6) 0.7148(7) 0.5009(7) 0.039(2) Uani 1 1 d . . .
H7A H 0.9298 0.7744 0.5249 0.047 Uiso 1 1 calc R . .
H7B H 0.9159 0.6630 0.5171 0.047 Uiso 1 1 calc R . .
N5 N 1.0331(4) 0.7003(4) 0.5637(5) 0.0277(14) Uani 1 1 d . . .
C51 C 1.0413(6) 0.6545(7) 0.6699(7) 0.040(2) Uani 1 1 d . . .
H51A H 1.0137 0.6926 0.7095 0.060 Uiso 1 1 calc R . .
H51B H 1.0987 0.6488 0.7143 0.060 Uiso 1 1 calc R . .
H51C H 1.0168 0.5917 0.6561 0.060 Uiso 1 1 calc R . .
C8 C 1.0767(6) 0.7914(6) 0.5803(8) 0.040(2) Uani 1 1 d . . .
H8A H 1.0673 0.8264 0.6409 0.048 Uiso 1 1 calc R . .
H8B H 1.0558 0.8298 0.5126 0.048 Uiso 1 1 calc R . .
C9 C 1.1655(6) 0.7747(7) 0.6074(8) 0.040(2) Uani 1 1 d . . .
H9A H 1.1943 0.8358 0.6215 0.048 Uiso 1 1 calc R . .
H9B H 1.1861 0.7364 0.6751 0.048 Uiso 1 1 calc R . .
N6 N 1.1822(5) 0.7254(5) 0.5160(6) 0.0326(16) Uani 1 1 d . . .
C61 C 1.1828(7) 0.7955(6) 0.4314(8) 0.044(2) Uani 1 1 d . . .
H61A H 1.2286 0.8385 0.4619 0.066 Uiso 1 1 calc R . .
H61B H 1.1322 0.8313 0.4088 0.066 Uiso 1 1 calc R . .
H61C H 1.1881 0.7629 0.3674 0.066 Uiso 1 1 calc R . .
C62 C 1.2619(6) 0.6793(7) 0.5571(9) 0.047(2) Uani 1 1 d . . .
H62A H 1.2705 0.6429 0.4977 0.070 Uiso 1 1 calc R . .
H62B H 1.2641 0.6371 0.6179 0.070 Uiso 1 1 calc R . .
H62C H 1.3043 0.7272 0.5831 0.070 Uiso 1 1 calc R . .
Cl1 Cl 1.25078(19) 0.5000 -0.1595(2) 0.0365(7) Uani 1 2 d SDU . .
O8 O 1.2187(14) 0.4290(10) -0.1072(15) 0.043(5) Uani 0.379(10) 1 d PDU A -1
O9 O 1.2263(14) 0.5914(8) -0.1355(16) 0.043(5) Uani 0.379(10) 1 d PDU A -1
O10 O 1.2230(9) 0.4857(13) -0.2755(7) 0.041(4) Uani 0.379(10) 1 d PDU A -1
O11 O 1.3374(5) 0.494(2) -0.1162(14) 0.058(5) Uani 0.379(10) 1 d PDU A -1
O8' O 1.1920(17) 0.521(3) -0.108(3) 0.042(5) Uani 0.121(10) 1 d PDU A -2
O9' O 1.241(3) 0.4035(10) -0.195(3) 0.044(7) Uani 0.121(10) 1 d PDU A -2
O10' O 1.238(2) 0.559(2) -0.254(2) 0.048(6) Uani 0.121(10) 1 d PDU A -2
O11' O 1.3303(11) 0.515(3) -0.082(3) 0.036(7) Uani 0.121(10) 1 d PDU A -2
Cl2 Cl 0.84431(19) 0.5000 -0.2965(2) 0.0381(7) Uani 1 2 d SDU . .
O12 O 0.827(5) 0.427(4) -0.377(5) 0.050(8) Uani 0.12(4) 1 d PDU B -1
O13 O 0.782(3) 0.502(8) -0.248(6) 0.037(6) Uani 0.23(7) 2 d SPDU B -1
O14 O 0.921(2) 0.484(5) -0.212(5) 0.033(8) Uani 0.12(4) 1 d PDU B -1
O15 O 0.847(5) 0.588(4) -0.349(7) 0.049(8) Uani 0.12(4) 1 d PDU B -1
O12' O 0.854(2) 0.5654(15) -0.3754(17) 0.062(6) Uani 0.38(4) 1 d PDU B -2
O13' O 0.7661(9) 0.511(2) -0.287(3) 0.040(5) Uani 0.38(4) 1 d PDU B -2
O14' O 0.9049(14) 0.5141(17) -0.1911(14) 0.038(5) Uani 0.38(4) 1 d PDU B -2
O15' O 0.8532(17) 0.4061(10) -0.333(2) 0.051(6) Uani 0.38(4) 1 d PDU B -2
O1L O 0.7755(10) 0.5000 0.1120(16) 0.098(4) Uani 1 2 d SDU . .
C1L C 0.8020(15) 0.5000 0.223(2) 0.090(6) Uani 1 2 d SDU . .
O2L O 1.4264(15) 0.5000 0.708(2) 0.156(9) Uani 1 2 d SDU . .
C2L C 1.4736(16) 0.5000 0.645(2) 0.133(9) Uani 1 2 d SDU . .
O3L O 1.136(2) 1.0000 -0.018(3) 0.243(17) Uani 1 2 d SDU . .
C3L C 1.080(3) 1.0000 0.031(4) 0.225(17) Uani 1 2 d SDU . .
O4L O 1.6247(13) 0.5000 0.774(2) 0.154(10) Uani 1 2 d S . .
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
O1 P1 O2 112.5(3) . . ?
O1 P1 O2 112.5(3) . 2_565 ?
O2 P1 O2 116.1(4) . 2_565 ?
O1 P1 O3 100.0(4) . . ?
O2 P1 O3 107.0(3) . . ?
O2 P1 O3 107.0(3) 2_565 . ?
P1 O1 Zn1 131.62(17) . 2_565 ?
P1 O1 Zn1 131.62(17) . . ?
Zn1 O1 Zn1 95.7(3) 2_565 . ?
P1 O2 Zn2 124.5(3) . . ?
C31 O3 P1 126.2(7) . . ?
O3 C31 C36 125.3(10) . . ?
O3 C31 C32 113.7(10) . . ?
C36 C31 C32 120.9(10) . . ?
C33 C32 C31 118.9(12) . . ?
C32 C33 C34 120.6(14) . . ?
C35 C34 C33 120.2(12) . . ?
C35 C34 N7 118.2(13) . . ?
C33 C34 N7 121.6(14) . . ?
C36 C35 C34 120.4(11) . . ?
C35 C36 C31 119.0(11) . . ?
O7 N7 O6 120.1(15) . . ?
O7 N7 C34 122.8(15) . . ?
O6 N7 C34 117.1(15) . . ?
O4 Zn1 N1 118.9(4) . . ?
O4 Zn1 N4 126.5(4) . . ?
N1 Zn1 N4 112.9(3) . . ?
O4 Zn1 O1 79.7(3) . . ?
N1 Zn1 O1 103.9(3) . . ?
N4 Zn1 O1 100.4(3) . . ?
O4 Zn1 N3 93.3(3) . . ?
N1 Zn1 N3 79.2(3) . . ?
N4 Zn1 N3 83.8(3) . . ?
O1 Zn1 N3 173.0(3) . . ?
O4 Zn1 Zn1 37.6(2) . 2_565 ?
N1 Zn1 Zn1 117.78(18) . 2_565 ?
N4 Zn1 Zn1 122.0(2) . 2_565 ?
O1 Zn1 Zn1 42.15(16) . 2_565 ?
N3 Zn1 Zn1 130.8(2) . 2_565 ?
Zn1 O4 Zn1 104.8(4) . 2_565 ?
O5 Zn2 N2 120.0(3) . . ?
O5 Zn2 O2 96.9(3) . . ?
N2 Zn2 O2 98.2(2) . . ?
O5 Zn2 N6 119.8(3) . . ?
N2 Zn2 N6 118.3(3) . . ?
O2 Zn2 N6 88.8(3) . . ?
O5 Zn2 N5 96.0(3) . . ?
N2 Zn2 N5 78.7(3) . . ?
O2 Zn2 N5 166.4(2) . . ?
N6 Zn2 N5 81.2(3) . . ?
Zn2 O5 Zn2 129.8(5) . 2_565 ?
C12 N4 C11 108.8(8) . . ?
C12 N4 C1 109.4(7) . . ?
C11 N4 C1 110.1(7) . . ?
C12 N4 Zn1 114.1(6) . . ?
C11 N4 Zn1 108.1(6) . . ?
C1 N4 Zn1 106.3(6) . . ?
C2 C1 N4 111.7(8) . . ?
C1 C2 N3 109.5(7) . . ?
C3 N3 C21 108.8(8) . . ?
C3 N3 C2 112.5(7) . . ?
C21 N3 C2 110.1(8) . . ?
C3 N3 Zn1 106.2(5) . . ?
C21 N3 Zn1 119.3(5) . . ?
C2 N3 Zn1 99.8(6) . . ?
N3 C3 C4 111.2(8) . . ?
N1 C4 C5 109.6(7) . . ?
N1 C4 C3 120.9(8) . . ?
C5 C4 C3 129.3(8) . . ?
C4 N1 N2 108.1(7) . . ?
C4 N1 Zn1 115.3(6) . . ?
N2 N1 Zn1 135.4(5) . . ?
N1 N2 C6 108.1(6) . . ?
N1 N2 Zn2 134.1(5) . . ?
C6 N2 Zn2 117.2(5) . . ?
C6 C5 C4 104.9(8) . . ?
C5 C6 N2 109.3(7) . . ?
C5 C6 C7 132.0(8) . . ?
N2 C6 C7 118.5(7) . . ?
N5 C7 C6 112.9(8) . . ?
C7 N5 C8 109.8(7) . . ?
C7 N5 C51 109.5(8) . . ?
C8 N5 C51 111.6(7) . . ?
C7 N5 Zn2 106.5(5) . . ?
C8 N5 Zn2 100.6(5) . . ?
C51 N5 Zn2 118.3(5) . . ?
N5 C8 C9 110.0(7) . . ?
N6 C9 C8 111.2(8) . . ?
C62 N6 C61 108.6(8) . . ?
C62 N6 C9 110.1(8) . . ?
C61 N6 C9 108.9(7) . . ?
C62 N6 Zn2 110.7(5) . . ?
C61 N6 Zn2 109.6(6) . . ?
C9 N6 Zn2 108.8(5) . . ?
O10 Cl1 O10 16.4(15) 2_565 . ?
O10 Cl1 O11' 127.9(17) 2_565 . ?
O10 Cl1 O11' 131.1(17) . . ?
O10 Cl1 O11' 131.1(17) 2_565 2_565 ?
O10 Cl1 O11' 127.9(17) . 2_565 ?
O11' Cl1 O11' 17(3) . 2_565 ?
O10 Cl1 O10' 28.6(16) 2_565 . ?
O10 Cl1 O10' 45(2) . . ?
O11' Cl1 O10' 109.9(10) . . ?
O11' Cl1 O10' 121(2) 2_565 . ?
O10 Cl1 O10' 45(2) 2_565 2_565 ?
O10 Cl1 O10' 28.6(16) . 2_565 ?
O11' Cl1 O10' 121(2) . 2_565 ?
O11' Cl1 O10' 109.8(10) 2_565 2_565 ?
O10' Cl1 O10' 72(3) . 2_565 ?
O10 Cl1 O8 110.3(9) 2_565 2_565 ?
O10 Cl1 O8 123.3(12) . 2_565 ?
O11' Cl1 O8 90.7(19) . 2_565 ?
O11' Cl1 O8 103.1(19) 2_565 2_565 ?
O10' Cl1 O8 90.9(19) . 2_565 ?
O10' Cl1 O8 147(2) 2_565 2_565 ?
O10 Cl1 O8 123.3(12) 2_565 . ?
O10 Cl1 O8 110.3(9) . . ?
O11' Cl1 O8 103.1(19) . . ?
O11' Cl1 O8 90.7(19) 2_565 . ?
O10' Cl1 O8 147(2) . . ?
O10' Cl1 O8 90.9(18) 2_565 . ?
O8 Cl1 O8 89.5(15) 2_565 . ?
O10 Cl1 O8' 118.2(16) 2_565 2_565 ?
O10 Cl1 O8' 114.5(17) . 2_565 ?
O11' Cl1 O8' 113.3(12) . 2_565 ?
O11' Cl1 O8' 109.5(10) 2_565 2_565 ?
O10' Cl1 O8' 125(2) . 2_565 ?
O10' Cl1 O8' 110.0(12) 2_565 2_565 ?
O8 Cl1 O8' 58(2) 2_565 2_565 ?
O8 Cl1 O8' 34.7(17) . 2_565 ?
O10 Cl1 O8' 114.5(17) 2_565 . ?
O10 Cl1 O8' 118.2(16) . . ?
O11' Cl1 O8' 109.5(10) . . ?
O11' Cl1 O8' 113.3(12) 2_565 . ?
O10' Cl1 O8' 110.0(12) . . ?
O10' Cl1 O8' 125(2) 2_565 . ?
O8 Cl1 O8' 34.7(17) 2_565 . ?
O8 Cl1 O8' 58(2) . . ?
O8' Cl1 O8' 23(3) 2_565 . ?
O10 Cl1 O9 94.5(12) 2_565 . ?
O10 Cl1 O9 109.7(8) . . ?
O11' Cl1 O9 90.3(19) . . ?
O11' Cl1 O9 106.3(19) 2_565 . ?
O10' Cl1 O9 71(2) . . ?
O10' Cl1 O9 137.8(17) 2_565 . ?
O8 Cl1 O9 20.8(12) 2_565 . ?
O8 Cl1 O9 109.9(9) . . ?
O8' Cl1 O9 76.6(17) 2_565 . ?
O8' Cl1 O9 53(2) . . ?
O10 Cl1 O9 109.7(8) 2_565 2_565 ?
O10 Cl1 O9 94.5(12) . 2_565 ?
O11' Cl1 O9 106.3(19) . 2_565 ?
O11' Cl1 O9 90.3(19) 2_565 2_565 ?
O10' Cl1 O9 137.8(17) . 2_565 ?
O10' Cl1 O9 71(2) 2_565 2_565 ?
O8 Cl1 O9 109.9(9) 2_565 2_565 ?
O8 Cl1 O9 20.8(12) . 2_565 ?
O8' Cl1 O9 53(2) 2_565 2_565 ?
O8' Cl1 O9 76.6(17) . 2_565 ?
O9 Cl1 O9 129.7(17) . 2_565 ?
O14' Cl2 O14' 16.1(19) . 2_565 ?
O14' Cl2 O13' 109.1(8) . . ?
O14' Cl2 O13' 111.1(8) 2_565 . ?
O14' Cl2 O13' 111.1(8) . 2_565 ?
O14' Cl2 O13' 109.1(8) 2_565 2_565 ?
O13' Cl2 O13' 13(3) . 2_565 ?
O14' Cl2 O14 18(2) . 2_565 ?
O14' Cl2 O14 25(2) 2_565 2_565 ?
O13' Cl2 O14 127(3) . 2_565 ?
O13' Cl2 O14 129(2) 2_565 2_565 ?
O14' Cl2 O14 25(2) . . ?
O14' Cl2 O14 18(2) 2_565 . ?
O13' Cl2 O14 129(2) . . ?
O13' Cl2 O14 127(3) 2_565 . ?
O14 Cl2 O14 18(5) 2_565 . ?
O14' Cl2 O12' 110.9(11) . . ?
O14' Cl2 O12' 122.6(14) 2_565 . ?
O13' Cl2 O12' 109.9(10) . . ?
O13' Cl2 O12' 119.0(16) 2_565 . ?
O14 Cl2 O12' 98(3) 2_565 . ?
O14 Cl2 O12' 110(3) . . ?
O14' Cl2 O12' 122.6(14) . 2_565 ?
O14' Cl2 O12' 110.9(11) 2_565 2_565 ?
O13' Cl2 O12' 119.0(16) . 2_565 ?
O13' Cl2 O12' 109.9(10) 2_565 2_565 ?
O14 Cl2 O12' 110(3) 2_565 2_565 ?
O14 Cl2 O12' 98(3) . 2_565 ?
O12' Cl2 O12' 81(2) . 2_565 ?
O14' Cl2 O13 91(3) . . ?
O14' Cl2 O13 91(2) 2_565 . ?
O13' Cl2 O13 20(2) . . ?
O13' Cl2 O13 21(3) 2_565 . ?
O14 Cl2 O13 108.8(18) 2_565 . ?
O14 Cl2 O13 109.2(10) . . ?
O12' Cl2 O13 126(4) . . ?
O12' Cl2 O13 128(4) 2_565 . ?
O14' Cl2 O12 120(3) . 2_565 ?
O14' Cl2 O12 135(2) 2_565 2_565 ?
O13' Cl2 O12 90(4) . 2_565 ?
O13' Cl2 O12 100(4) 2_565 2_565 ?
O14 Cl2 O12 110.6(13) 2_565 2_565 ?
O14 Cl2 O12 126(4) . 2_565 ?
O12' Cl2 O12 19(4) . 2_565 ?
O12' Cl2 O12 90(4) 2_565 2_565 ?
O13 Cl2 O12 107(7) . 2_565 ?
O14' Cl2 O12 135(2) . . ?
O14' Cl2 O12 120(3) 2_565 . ?
O13' Cl2 O12 100(3) . . ?
O13' Cl2 O12 90(4) 2_565 . ?
O14 Cl2 O12 126(4) 2_565 . ?
O14 Cl2 O12 110.6(13) . . ?
O12' Cl2 O12 90(4) . . ?
O12' Cl2 O12 19(4) 2_565 . ?
O13 Cl2 O12 109.0(11) . . ?
O12 Cl2 O12 93(7) 2_565 . ?
O14' Cl2 O15 101(3) . . ?
O14' Cl2 O15 116(3) 2_565 . ?
O13' Cl2 O15 98(4) . . ?
O13' Cl2 O15 109(4) 2_565 . ?
O14 Cl2 O15 93(5) 2_565 . ?
O14 Cl2 O15 108.9(10) . . ?
O12' Cl2 O15 21(4) . . ?
O12' Cl2 O15 101(5) 2_565 . ?
O13 Cl2 O15 110.1(13) . . ?
O12 Cl2 O15 19(5) 2_565 . ?
O12 Cl2 O15 108.9(10) . . ?
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
P1 O1 1.505(8) . ?
P1 O2 1.510(5) . ?
P1 O2 1.510(5) 2_565 ?
P1 O3 1.641(10) . ?
O1 Zn1 2.122(5) 2_565 ?
O1 Zn1 2.122(5) . ?
O2 Zn2 2.061(6) . ?
O3 C31 1.366(13) . ?
C31 C36 1.404(15) . ?
C31 C32 1.407(18) . ?
C32 C33 1.37(2) . ?
C33 C34 1.40(2) . ?
C34 C35 1.39(2) . ?
C34 N7 1.424(19) . ?
C35 C36 1.383(19) . ?
N7 O7 1.175(17) . ?
N7 O6 1.23(2) . ?
Zn1 O4 1.985(6) . ?
Zn1 N1 2.021(7) . ?
Zn1 N4 2.111(8) . ?
Zn1 N3 2.279(7) . ?
Zn1 Zn1 3.1462(16) 2_565 ?
O4 Zn1 1.985(6) 2_565 ?
Zn2 O5 1.957(4) . ?
Zn2 N2 2.049(6) . ?
Zn2 N6 2.131(7) . ?
Zn2 N5 2.338(7) . ?
O5 Zn2 1.957(4) 2_565 ?
N4 C12 1.469(13) . ?
N4 C11 1.490(13) . ?
N4 C1 1.496(11) . ?
C1 C2 1.491(16) . ?
C2 N3 1.502(14) . ?
N3 C3 1.464(14) . ?
N3 C21 1.485(12) . ?
C3 C4 1.494(12) . ?
C4 N1 1.348(11) . ?
C4 C5 1.395(13) . ?
N1 N2 1.348(9) . ?
N2 C6 1.370(11) . ?
C5 C6 1.368(12) . ?
C6 C7 1.498(12) . ?
C7 N5 1.458(11) . ?
N5 C8 1.482(11) . ?
N5 C51 1.482(11) . ?
C8 C9 1.497(15) . ?
C9 N6 1.488(12) . ?
N6 C62 1.473(13) . ?
N6 C61 1.483(12) . ?
Cl1 O10 1.426(8) 2_565 ?
Cl1 O10 1.426(8) . ?
Cl1 O11' 1.430(8) . ?
Cl1 O11' 1.430(8) 2_565 ?
Cl1 O10' 1.433(8) . ?
Cl1 O10' 1.433(8) 2_565 ?
Cl1 O8 1.434(8) 2_565 ?
Cl1 O8 1.434(8) . ?
Cl1 O8' 1.435(8) 2_565 ?
Cl1 O8' 1.436(8) . ?
Cl1 O9 1.436(8) . ?
Cl1 O9 1.436(8) 2_565 ?
Cl2 O14' 1.430(8) . ?
Cl2 O14' 1.430(8) 2_565 ?
Cl2 O13' 1.431(8) . ?
Cl2 O13' 1.431(8) 2_565 ?
Cl2 O14 1.432(8) 2_565 ?
Cl2 O14 1.432(8) . ?
Cl2 O12' 1.433(8) . ?
Cl2 O12' 1.433(8) 2_565 ?
Cl2 O13 1.434(8) . ?
Cl2 O12 1.434(8) 2_565 ?
Cl2 O12 1.434(9) . ?
Cl2 O15 1.436(8) . ?
O1L C1L 1.35(2) . ?
O2L C2L 1.34(2) . ?
O3L C3L 1.34(2) . ?
