#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178929 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115870.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_4115870
loop_
_publ_author_name
'Chuan He'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes
 Using a Novel Naphthyridine-Based Dinucleating Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              184
_journal_page_last               185
_journal_paper_doi               10.1021/ja993125g
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H39 Cl2 N6 O12 P Zn2'
_chemical_formula_weight         980.34
_chemical_name_common            '[Zn2(OH)(Ph2PO2)(BPAN)](ClO4)2 (5.H2O).'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6962(6)
_cell_length_b                   14.7253(7)
_cell_length_c                   20.2001(9)
_cell_measurement_temperature    188(2)
_cell_volume                     4144.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.393
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2008
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.650
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                4108
_reflns_number_total             5422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993125g_5.cif
_cod_data_source_block           '[Zn2(OH)(Ph2PO2)(BPAN)](ClO4)2'
_cod_database_code               4115870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25932(6) 0.05471(6) 0.20328(4) 0.0509(3) Uani 1 1 d . . .
Zn2 Zn 0.16041(6) 0.22660(6) 0.10225(5) 0.0563(4) Uani 1 1 d . . .
O1 O 0.1426(3) 0.1101(3) 0.1414(3) 0.0501(12) Uani 1 1 d . . .
N1 N 0.2737(5) 0.1705(7) 0.2857(4) 0.079(2) Uani 1 1 d . . .
N2 N 0.1989(6) 0.2946(6) 0.2144(6) 0.083(3) Uani 1 1 d . . .
N3 N 0.2880(6) -0.0135(7) 0.2965(4) 0.083(2) Uani 1 1 d . . .
N4 N 0.2416(5) -0.0714(4) 0.1477(4) 0.0592(18) Uani 1 1 d . . .
N5 N 0.1335(8) 0.3641(6) 0.0815(6) 0.116(3) Uani 1 1 d . . .
N6 N 0.0907(4) 0.1905(5) -0.0058(3) 0.0577(17) Uani 1 1 d . . .
C1 C 0.3245(9) 0.1317(13) 0.3498(5) 0.116(5) Uani 1 1 d . . .
C2 C 0.3392(15) 0.1900(16) 0.4100(8) 0.164(9) Uani 1 1 d . . .
H2A H 0.3665 0.1640 0.4550 0.197 Uiso 1 1 calc R . .
C3 C 0.3175(15) 0.2750(17) 0.4060(10) 0.164(10) Uani 1 1 d . . .
H3A H 0.3358 0.3109 0.4472 0.197 Uiso 1 1 calc R . .
C4 C 0.2344(14) 0.4063(16) 0.3287(13) 0.166(10) Uani 1 1 d . . .
H4A H 0.2457 0.4449 0.3682 0.199 Uiso 1 1 calc R . .
C5 C 0.1881(14) 0.4423(12) 0.2637(13) 0.151(8) Uani 1 1 d . . .
H5A H 0.1679 0.5038 0.2557 0.181 Uiso 1 1 calc R . .
C6 C 0.1742(9) 0.3770(10) 0.2107(8) 0.099(4) Uani 1 1 d . . .
C7 C 0.2476(8) 0.2593(10) 0.2812(7) 0.092(4) Uani 1 1 d . . .
C8 C 0.2657(11) 0.3169(13) 0.3398(9) 0.131(6) Uani 1 1 d . . .
C9 C 0.3513(10) 0.0373(11) 0.3502(6) 0.112(4) Uani 1 1 d . . .
H9A H 0.4164 0.0335 0.3459 0.134 Uiso 1 1 calc R . .
H9B H 0.3540 0.0102 0.3956 0.134 Uiso 1 1 calc R . .
C10 C 0.3223(9) -0.1093(10) 0.2941(6) 0.111(5) Uani 1 1 d . . .
H10A H 0.3807 -0.1082 0.2797 0.133 Uiso 1 1 calc R . .
H10B H 0.3402 -0.1356 0.3416 0.133 Uiso 1 1 calc R . .
C11 C 0.2498(8) -0.1686(7) 0.2456(7) 0.095(3) Uani 1 1 d . . .
H11A H 0.2690 -0.2325 0.2575 0.114 Uiso 1 1 calc R . .
H11B H 0.1878 -0.1592 0.2541 0.114 Uiso 1 1 calc R . .
C12 C 0.2344(6) -0.1556(6) 0.1708(6) 0.074(3) Uani 1 1 d . . .
C13 C 0.2073(8) -0.2283(7) 0.1247(9) 0.094(4) Uani 1 1 d . . .
H13A H 0.2013 -0.2873 0.1420 0.113 Uiso 1 1 calc R . .
C14 C 0.1901(9) -0.2160(10) 0.0584(11) 0.131(7) Uani 1 1 d . . .
H14A H 0.1728 -0.2666 0.0278 0.157 Uiso 1 1 calc R . .
C15 C 0.1964(6) -0.1313(8) 0.0311(6) 0.087(3) Uani 1 1 d . . .
H15A H 0.1826 -0.1220 -0.0177 0.105 Uiso 1 1 calc R . .
C16 C 0.2235(7) -0.0611(6) 0.0779(5) 0.073(3) Uani 1 1 d . . .
H16A H 0.2299 -0.0023 0.0606 0.087 Uiso 1 1 calc R . .
C17 C 0.1184(11) 0.4113(8) 0.1393(12) 0.153(8) Uani 1 1 d . . .
H17A H 0.0493 0.4083 0.1342 0.184 Uiso 1 1 calc R . .
H17B H 0.1349 0.4760 0.1363 0.184 Uiso 1 1 calc R . .
C18 C 0.0707(10) 0.3824(8) 0.0069(10) 0.141(6) Uani 1 1 d . . .
H18A H 0.0061 0.3563 -0.0006 0.169 Uiso 1 1 calc R . .
H18B H 0.0634 0.4487 -0.0009 0.169 Uiso 1 1 calc R . .
C19 C 0.1131(9) 0.3422(8) -0.0437(7) 0.111(4) Uani 1 1 d . . .
H19A H 0.0937 0.3784 -0.0873 0.133 Uiso 1 1 calc R . .
H19B H 0.1840 0.3441 -0.0241 0.133 Uiso 1 1 calc R . .
C20 C 0.0818(6) 0.2482(7) -0.0597(6) 0.081(3) Uani 1 1 d . . .
C21 C 0.0446(7) 0.2128(10) -0.1286(6) 0.098(4) Uani 1 1 d . . .
H21A H 0.0384 0.2520 -0.1671 0.117 Uiso 1 1 calc R . .
C22 C 0.0186(7) 0.1272(11) -0.1404(6) 0.093(4) Uani 1 1 d . . .
H22A H -0.0057 0.1049 -0.1869 0.112 Uiso 1 1 calc R . .
C23 C 0.0266(6) 0.0722(7) -0.0865(5) 0.075(3) Uani 1 1 d . . .
H23A H 0.0070 0.0106 -0.0947 0.090 Uiso 1 1 calc R . .
C24 C 0.0631(6) 0.1036(6) -0.0193(4) 0.061(2) Uani 1 1 d . . .
H24A H 0.0689 0.0631 0.0184 0.074 Uiso 1 1 calc R . .
C25 C 0.4359(5) 0.2610(6) 0.2189(5) 0.059(2) Uani 1 1 d . A .
C26 C 0.4951(5) 0.2282(7) 0.2814(5) 0.073(3) Uani 1 1 d . . .
H26A H 0.5088 0.1651 0.2872 0.087 Uiso 1 1 calc R . .
C27 C 0.5343(7) 0.2872(11) 0.3354(7) 0.101(4) Uani 1 1 d . . .
H27A H 0.5757 0.2642 0.3784 0.122 Uiso 1 1 calc R . .
C28 C 0.5158(9) 0.3773(12) 0.3293(8) 0.117(5) Uani 1 1 d . . .
H28A H 0.5422 0.4162 0.3683 0.140 Uiso 1 1 calc R . .
C29 C 0.4578(8) 0.4135(8) 0.2657(9) 0.108(4) Uani 1 1 d . . .
H29A H 0.4468 0.4771 0.2602 0.129 Uiso 1 1 calc R . .
C30 C 0.4172(6) 0.3547(6) 0.2115(6) 0.082(3) Uani 1 1 d . . .
H30A H 0.3759 0.3777 0.1685 0.099 Uiso 1 1 calc R . .
C31A C 0.4778(16) 0.1908(15) 0.1109(12) 0.038(5) Uani 0.539(17) 1 d P A 1
C32A C 0.4754(16) 0.2638(16) 0.0672(9) 0.064(6) Uani 0.539(17) 1 d P A 1
C33A C 0.5518(15) 0.2729(16) 0.0369(10) 0.069(6) Uani 0.539(17) 1 d P A 1
C34A C 0.620(3) 0.206(4) 0.0554(19) 0.071(9) Uani 0.539(17) 1 d P A 1
C35A C 0.6224(16) 0.1426(15) 0.0947(18) 0.112(11) Uani 0.539(17) 1 d P A 1
C36A C 0.5482(16) 0.1309(12) 0.1239(13) 0.088(7) Uani 0.539(17) 1 d P A 1
C31B C 0.461(2) 0.152(2) 0.0928(13) 0.053(8) Uani 0.461(17) 1 d P A 2
C32B C 0.5231(19) 0.229(4) 0.0855(16) 0.13(2) Uani 0.461(17) 1 d P A 2
C33B C 0.591(4) 0.197(8) 0.033(3) 0.12(3) Uani 0.461(17) 1 d P A 2
C34B C 0.581(3) 0.103(3) 0.0206(19) 0.123(11) Uani 0.461(17) 1 d P A 2
C35B C 0.5167(17) 0.0417(17) 0.0257(12) 0.088(8) Uani 0.461(17) 1 d P . 2
C36B C 0.4605(16) 0.0677(16) 0.0642(11) 0.072(7) Uani 0.461(17) 1 d P A 2
P1 P 0.38354(13) 0.18561(14) 0.14806(11) 0.0488(5) Uani 1 1 d . . .
O2 O 0.3713(3) 0.0941(3) 0.1771(3) 0.0498(12) Uani 1 1 d . A .
O3 O 0.2935(3) 0.2273(4) 0.0982(3) 0.0585(14) Uani 1 1 d . A .
Cl1 Cl -0.0659(3) 0.1980(4) 0.1677(3) 0.0812(16) Uiso 0.685(8) 1 d P B 3
O4 O -0.0554(8) 0.2879(8) 0.2012(6) 0.097(3) Uiso 0.685(8) 1 d P B 3
O5 O -0.1575(13) 0.1535(13) 0.1465(9) 0.150(6) Uiso 0.685(8) 1 d P B 3
O6 O -0.0301(7) 0.2242(6) 0.1063(5) 0.083(3) Uiso 0.685(8) 1 d P B 3
O7 O 0.0053(7) 0.1395(7) 0.2154(5) 0.091(3) Uiso 0.685(8) 1 d P B 3
Cl1B Cl -0.0802(6) 0.1588(6) 0.1968(5) 0.073(3) Uiso 0.315(8) 1 d P B 4
O4B O -0.0539(8) 0.2328(10) 0.1615(6) 0.014(4) Uiso 0.315(8) 1 d P B 4
O5B O -0.1059(15) 0.1478(15) 0.2572(11) 0.092(7) Uiso 0.315(8) 1 d P B 4
O6B O -0.1649(13) 0.2073(14) 0.1404(9) 0.061(5) Uiso 0.315(8) 1 d P B 4
O7B O -0.083(3) 0.089(3) 0.1525(18) 0.160(13) Uiso 0.315(8) 1 d P B 4
Cl2 Cl 0.32133(19) -0.45680(18) 0.05516(14) 0.0835(7) Uiso 1 1 d . . .
O8 O 0.3199(6) -0.5490(6) 0.0338(4) 0.121(3) Uiso 1 1 d . . .
O9 O 0.2843(8) -0.4012(8) -0.0014(6) 0.168(4) Uiso 1 1 d . . .
O10 O 0.2651(12) -0.4561(10) 0.1029(8) 0.118(4) Uiso 0.60 1 d P . .
O10B O 0.223(2) -0.4399(18) 0.0393(16) 0.155(9) Uiso 0.40 1 d P . .
O11 O 0.4107(12) -0.4313(10) 0.0878(8) 0.130(5) Uiso 0.60 1 d P . .
O11B O 0.336(2) -0.4383(16) 0.1241(14) 0.137(8) Uiso 0.40 1 d P . .
O1S O 0.1458(7) -0.4479(6) -0.1299(5) 0.133(3) Uiso 1 1 d . . .
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_3
O1 Zn1 O2 110.2(2) .
O1 Zn1 N3 132.3(3) .
O2 Zn1 N3 116.4(3) .
O1 Zn1 N4 95.2(2) .
O2 Zn1 N4 95.0(2) .
N3 Zn1 N4 90.7(3) .
O1 Zn1 N1 90.8(3) .
O2 Zn1 N1 94.7(2) .
N3 Zn1 N1 76.1(4) .
N4 Zn1 N1 166.1(3) .
O1 Zn2 O3 106.5(2) .
O1 Zn2 N5 154.3(4) .
O3 Zn2 N5 96.5(3) .
O1 Zn2 N6 96.4(2) .
O3 Zn2 N6 96.7(2) .
N5 Zn2 N6 92.1(4) .
O1 Zn2 N2 90.4(3) .
O3 Zn2 N2 95.6(2) .
N5 Zn2 N2 75.8(4) .
N6 Zn2 N2 163.6(3) .
Zn2 O1 Zn1 115.2(2) .
C7 N1 C1 120.8(11) .
C7 N1 Zn1 133.9(8) .
C1 N1 Zn1 105.2(9) .
C6 N2 C7 117.4(12) .
C6 N2 Zn2 111.8(10) .
C7 N2 Zn2 130.7(7) .
C9 N3 C10 112.2(10) .
C9 N3 Zn1 109.9(7) .
C10 N3 Zn1 113.7(6) .
C12 N4 C16 117.0(8) .
C12 N4 Zn1 129.0(7) .
C16 N4 Zn1 113.5(5) .
C17 N5 C18 121.2(12) .
C17 N5 Zn2 112.1(9) .
C18 N5 Zn2 112.9(8) .
C24 N6 C20 119.2(8) .
C24 N6 Zn2 117.1(5) .
C20 N6 Zn2 123.4(7) .
N1 C1 C9 117.6(10) .
N1 C1 C2 115.5(17) .
C9 C1 C2 126.8(16) .
C3 C2 C1 124(2) .
C2 C3 C8 121.2(17) .
C5 C4 C8 123.8(18) .
C4 C5 C6 111.7(19) .
N2 C6 C5 130.0(17) .
N2 C6 C17 116.1(12) .
C5 C6 C17 113.8(16) .
N1 C7 N2 117.8(9) .
N1 C7 C8 123.3(16) .
N2 C7 C8 119.0(16) .
C4 C8 C7 118(2) .
C4 C8 C3 127.1(16) .
C7 C8 C3 114.9(18) .
N3 C9 C1 113.4(11) .
C11 C10 N3 113.3(9) .
C12 C11 C10 116.6(9) .
N4 C12 C13 121.1(11) .
N4 C12 C11 118.3(9) .
C13 C12 C11 120.4(10) .
C14 C13 C12 120.3(12) .
C13 C14 C15 121.7(12) .
C16 C15 C14 116.6(12) .
N4 C16 C15 123.3(10) .
N5 C17 C6 116.1(11) .
C19 C18 N5 110.9(10) .
C20 C19 C18 111.1(11) .
N6 C20 C21 117.7(10) .
N6 C20 C19 118.2(10) .
C21 C20 C19 124.0(11) .
C22 C21 C20 121.9(10) .
C21 C22 C23 119.2(11) .
C22 C23 C24 120.6(10) .
N6 C24 C23 121.3(8) .
C26 C25 C30 119.2(9) .
C26 C25 P1 120.4(7) .
C30 C25 P1 120.4(7) .
C27 C26 C25 119.5(10) .
C28 C27 C26 121.9(12) .
C27 C28 C29 120.1(12) .
C30 C29 C28 118.3(11) .
C29 C30 C25 120.9(11) .
C36A C31A C32A 120(2) .
C36A C31A P1 123.7(18) .
C32A C31A P1 115.9(18) .
C31A C32A C33A 118(2) .
C34A C33A C32A 115(2) .
C35A C34A C33A 127(3) .
C34A C35A C36A 120(2) .
C31A C36A C35A 120(2) .
C36B C31B C32B 125(3) .
C36B C31B P1 124.0(19) .
C32B C31B P1 111(2) .
C31B C32B C33B 110(4) .
C34B C33B C32B 109(5) .
C35B C34B C33B 134(4) .
C34B C35B C36B 115(3) .
C34B C35B C35B 124(3) 3_655
C36B C35B C35B 118(3) 3_655
C35B C36B C31B 125(2) .
O2 P1 O3 115.8(3) .
O2 P1 C31A 114.2(8) .
O3 P1 C31A 109.6(8) .
O2 P1 C25 108.6(3) .
O3 P1 C25 110.1(4) .
C31A P1 C25 96.7(7) .
O2 P1 C31B 99.6(10) .
O3 P1 C31B 106.0(9) .
C31A P1 C31B 20.9(7) .
C25 P1 C31B 116.6(9) .
P1 O2 Zn1 125.7(3) .
P1 O3 Zn2 129.4(3) .
O5 Cl1 O7 109.6(10) .
O5 Cl1 O4 119.9(9) .
O7 Cl1 O4 106.2(6) .
O5 Cl1 O6 113.7(8) .
O7 Cl1 O6 108.9(6) .
O4 Cl1 O6 97.6(7) .
O7B Cl1B O5B 121.8(19) .
O7B Cl1B O4B 102.1(18) .
O5B Cl1B O4B 135.9(12) .
O7B Cl1B O6B 90.8(17) .
O5B Cl1B O6B 108.3(12) .
O4B Cl1B O6B 64.2(9) .
Cl1B O4B O6B 62.3(10) .
Cl1B O6B O4B 53.5(9) .
O11 Cl2 O11B 68.3(13) .
O11 Cl2 O9 108.3(9) .
O11B Cl2 O9 128.4(11) .
O11 Cl2 O10B 148.5(13) .
O11B Cl2 O10B 90.6(16) .
O9 Cl2 O10B 66.2(12) .
O11 Cl2 O8 109.8(8) .
O11B Cl2 O8 118.7(11) .
O9 Cl2 O8 110.8(6) .
O10B Cl2 O8 100.7(12) .
O11 Cl2 O10 110.5(10) .
O11B Cl2 O10 42.2(11) .
O9 Cl2 O10 112.9(8) .
O10B Cl2 O10 52.3(12) .
O8 Cl2 O10 104.5(7) .
Cl2 O9 O10B 57.9(12) .
O11B O10 O10B 119(3) .
O11B O10 Cl2 64.2(18) .
O10B O10 Cl2 61.6(15) .
O10 O10B Cl2 66.2(16) .
O10 O10B O9 116(2) .
Cl2 O10B O9 55.9(12) .
Cl2 O11 O11B 57.3(12) .
O10 O11B Cl2 73.5(19) .
O10 O11B O11 128(3) .
Cl2 O11B O11 54.4(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.950(5) .
Zn1 O2 1.968(5) .
Zn1 N3 2.055(7) .
Zn1 N4 2.142(7) .
Zn1 N1 2.345(8) .
Zn2 O1 1.942(5) .
Zn2 O3 1.983(5) .
Zn2 N5 2.079(9) .
Zn2 N6 2.161(7) .
Zn2 N2 2.375(10) .
N1 C7 1.358(15) .
N1 C1 1.396(16) .
N2 C6 1.262(15) .
N2 C7 1.409(15) .
N3 C9 1.400(15) .
N3 C10 1.504(15) .
N4 C12 1.342(11) .
N4 C16 1.358(11) .
N5 C17 1.435(18) .
N5 C18 1.520(17) .
N6 C24 1.344(10) .
N6 C20 1.355(11) .
C1 C9 1.444(19) .
C1 C2 1.45(2) .
C2 C3 1.29(3) .
C3 C8 1.45(3) .
C4 C5 1.38(3) .
C4 C8 1.39(3) .
C5 C6 1.405(19) .
C6 C17 1.50(2) .
C7 C8 1.412(15) .
C10 C11 1.480(16) .
C11 C12 1.468(14) .
C12 C13 1.391(15) .
C13 C14 1.30(2) .
C14 C15 1.378(19) .
C15 C16 1.372(12) .
C18 C19 1.480(19) .
C19 C20 1.461(15) .
C20 C21 1.422(16) .
C21 C22 1.317(16) .
C22 C23 1.332(14) .
C23 C24 1.372(12) .
C25 C26 1.373(12) .
C25 C30 1.406(12) .
C25 P1 1.781(9) .
C26 C27 1.370(15) .
C27 C28 1.352(18) .
C28 C29 1.402(19) .
C29 C30 1.374(15) .
C31A C36A 1.32(3) .
C31A C32A 1.38(3) .
C31A P1 1.77(2) .
C32A C33A 1.45(3) .
C33A C34A 1.36(6) .
C34A C35A 1.22(6) .
C35A C36A 1.41(3) .
C31B C36B 1.37(4) .
C31B C32B 1.49(5) .
C31B P1 1.89(3) .
C32B C33B 1.75(8) .
C33B C34B 1.40(10) .
C34B C35B 1.34(5) .
C35B C36B 1.36(3) .
C35B C35B 1.58(5) 3_655
P1 O2 1.504(5) .
P1 O3 1.515(5) .
Cl1 O5 1.434(18) .
Cl1 O7 1.457(11) .
Cl1 O4 1.473(12) .
Cl1 O6 1.542(11) .
Cl1B O7B 1.36(4) .
Cl1B O5B 1.40(2) .
Cl1B O4B 1.422(18) .
Cl1B O6B 1.57(2) .
O4B O6B 1.59(2) .
Cl2 O11 1.322(16) .
Cl2 O11B 1.37(3) .
Cl2 O9 1.369(12) .
Cl2 O10B 1.40(3) .
Cl2 O8 1.423(9) .
Cl2 O10 1.456(15) .
O9 O10B 1.51(3) .
O10 O11B 1.02(3) .
O10 O10B 1.26(3) .
O11 O11B 1.51(3) .
