#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503196.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_4503196
loop_
_publ_author_name
'Guo, Ya-Qin'
'Yang, Bing-Ping'
'Song, Jun-Ling'
'Mao, Jiang-Gao'
_publ_section_title
;
 Zinc(II) Phosphonate Cage Compounds Derived from Zn6(Zn)L6Centered
 Octahedral Cores
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              600
_journal_paper_doi               10.1021/cg700735m
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C90 H144 N14 O53 P6 Zn9'
_chemical_formula_weight         3044.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.497(4)
_cell_length_b                   22.453(5)
_cell_length_c                   17.775(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6031(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47479
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        1.0%
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0483
_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)+(0.0698P)²+3.9970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                11385
_reflns_number_total             13757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700735m-file001.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4503196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.0000 0.5000 0.5000 0.02427(12) Uani 1 2 d S
Zn2 Zn -0.16082(2) 0.526124(16) 0.29131(2) 0.02767(10) Uani 1 1 d .
Zn3 Zn -0.11470(3) 0.638535(16) 0.51230(2) 0.02952(10) Uani 1 1 d .
Zn4 Zn 0.13485(3) 0.541673(17) 0.38490(2) 0.03001(10) Uani 1 1 d .
Zn5 Zn 0.22405(3) 0.40503(2) 0.05458(3) 0.04043(12) Uani 1 1 d .
P1 P -0.02159(5) 0.61912(3) 0.39053(5) 0.02573(17) Uani 1 1 d .
P2 P -0.21430(5) 0.52163(4) 0.43917(5) 0.02754(17) Uani 1 1 d .
P3 P -0.00239(6) 0.56126(4) 0.66486(5) 0.02723(17) Uani 1 1 d .
N1 N 0.10284(18) 0.62773(12) 0.32752(16) 0.0281(5) Uani 1 1 d .
N2 N -0.29759(18) 0.52964(12) 0.27120(16) 0.0285(6) Uani 1 1 d .
N3 N -0.08827(17) 0.66787(11) 0.63425(16) 0.0276(5) Uani 1 1 d .
N4 N 0.3427(2) 0.36218(15) 0.0582(2) 0.0475(8) Uani 1 1 d .
N5 N 0.3092(2) 0.40679(15) 0.18446(19) 0.0456(8) Uani 1 1 d .
N6 N 0.1500(2) 0.32142(14) 0.04142(18) 0.0413(7) Uani 1 1 d .
N7 N 0.1093(2) 0.43181(15) 0.07538(18) 0.0416(7) Uani 1 1 d .
C1 C 0.0512(2) 0.61690(17) 0.23778(19) 0.0357(8) Uani 1 1 d .
H1A H -0.0066 0.6014 0.2297 0.043 Uiso 1 1 calc R
H1B H 0.0812 0.5866 0.2195 0.043 Uiso 1 1 calc R
C2 C 0.0388(3) 0.6724(2) 0.1843(2) 0.0487(10) Uani 1 1 d .
H2A H 0.0083 0.6616 0.1269 0.058 Uiso 1 1 calc R
H2B H 0.0026 0.7012 0.1974 0.058 Uiso 1 1 calc R
C3 C 0.1281(3) 0.7003(2) 0.1984(2) 0.0497(10) Uani 1 1 d .
H3A H 0.1607 0.6741 0.1771 0.060 Uiso 1 1 calc R
H3B H 0.1190 0.7379 0.1694 0.060 Uiso 1 1 calc R
C4 C 0.1812(3) 0.71045(17) 0.2898(2) 0.0424(8) Uani 1 1 d .
H4A H 0.2396 0.7250 0.2984 0.051 Uiso 1 1 calc R
H4B H 0.1522 0.7408 0.3091 0.051 Uiso 1 1 calc R
C5 C 0.1902(2) 0.65384(15) 0.3394(2) 0.0326(7) Uani 1 1 d .
H5A H 0.2193 0.6651 0.3974 0.039 Uiso 1 1 calc R
C6 C 0.2478(2) 0.60438(17) 0.3248(2) 0.0378(8) Uani 1 1 d .
C7 C 0.0538(2) 0.66431(14) 0.3637(2) 0.0302(7) Uani 1 1 d .
H7A H 0.0207 0.6948 0.3248 0.036 Uiso 1 1 calc R
H7B H 0.0953 0.6840 0.4126 0.036 Uiso 1 1 calc R
C8 C -0.3247(2) 0.59335(16) 0.2565(2) 0.0386(8) Uani 1 1 d .
H8A H -0.3015 0.6101 0.2188 0.046 Uiso 1 1 calc R
H8B H -0.2979 0.6148 0.3080 0.046 Uiso 1 1 calc R
C9 C -0.4243(3) 0.6033(2) 0.2215(3) 0.0554(11) Uani 1 1 d .
H9A H -0.4470 0.5919 0.2620 0.067 Uiso 1 1 calc R
H9B H -0.4369 0.6452 0.2092 0.067 Uiso 1 1 calc R
C10 C -0.4704(3) 0.5672(2) 0.1441(3) 0.0614(12) Uani 1 1 d .
H10A H -0.5339 0.5717 0.1253 0.074 Uiso 1 1 calc R
H10B H -0.4531 0.5817 0.1012 0.074 Uiso 1 1 calc R
C11 C -0.4462(3) 0.5022(2) 0.1599(3) 0.0495(10) Uani 1 1 d .
H11A H -0.4728 0.4801 0.1090 0.059 Uiso 1 1 calc R
H11B H -0.4695 0.4866 0.1981 0.059 Uiso 1 1 calc R
C12 C -0.3454(2) 0.49391(16) 0.1957(2) 0.0354(7) Uani 1 1 d .
H12A H -0.3337 0.4519 0.2111 0.042 Uiso 1 1 calc R
C13 C -0.3036(2) 0.50749(17) 0.1338(2) 0.0372(8) Uani 1 1 d .
C14 C -0.3102(2) 0.50495(16) 0.3443(2) 0.0339(7) Uani 1 1 d .
H14A H -0.3184 0.4622 0.3384 0.041 Uiso 1 1 calc R
H14B H -0.3629 0.5221 0.3470 0.041 Uiso 1 1 calc R
C15 C -0.1687(2) 0.65629(15) 0.6514(2) 0.0332(7) Uani 1 1 d .
H15A H -0.1750 0.6137 0.6563 0.040 Uiso 1 1 calc R
H15B H -0.2206 0.6703 0.6054 0.040 Uiso 1 1 calc R
C16 C -0.1645(3) 0.68669(17) 0.7298(2) 0.0439(9) Uani 1 1 d .
H16A H -0.2199 0.6805 0.7355 0.053 Uiso 1 1 calc R
H16B H -0.1175 0.6689 0.7769 0.053 Uiso 1 1 calc R
C17 C -0.1475(3) 0.75323(17) 0.7279(3) 0.0466(9) Uani 1 1 d .
H17A H -0.1990 0.7720 0.6864 0.056 Uiso 1 1 calc R
H17B H -0.1386 0.7705 0.7807 0.056 Uiso 1 1 calc R
C18 C -0.0678(3) 0.76561(16) 0.7096(3) 0.0419(8) Uani 1 1 d .
H18A H -0.0149 0.7527 0.7555 0.050 Uiso 1 1 calc R
H18B H -0.0630 0.8081 0.7027 0.050 Uiso 1 1 calc R
C19 C -0.0743(2) 0.73328(14) 0.6316(2) 0.0352(7) Uani 1 1 d .
H19A H -0.0172 0.7387 0.6274 0.042 Uiso 1 1 calc R
C20 C -0.1461(3) 0.75801(16) 0.5513(3) 0.0425(9) Uani 1 1 d .
C21 C -0.0085(2) 0.63806(14) 0.6947(2) 0.0326(7) Uani 1 1 d .
H21A H -0.0106 0.6389 0.7485 0.039 Uiso 1 1 calc R
H21B H 0.0440 0.6594 0.6983 0.039 Uiso 1 1 calc R
C22 C 0.3585(3) 0.3399(2) -0.0036(3) 0.0600(12) Uani 1 1 d .
H22A H 0.3145 0.3431 -0.0564 0.072 Uiso 1 1 calc R
C23 C 0.4367(4) 0.3123(2) 0.0062(4) 0.0698(14) Uani 1 1 d .
H23A H 0.4445 0.2967 -0.0390 0.084 Uiso 1 1 calc R
C24 C 0.5024(3) 0.3081(2) 0.0827(4) 0.0710(15) Uani 1 1 d .
H24A H 0.5555 0.2895 0.0903 0.085 Uiso 1 1 calc R
C25 C 0.4895(3) 0.3319(2) 0.1505(3) 0.0562(11) Uani 1 1 d .
C26 C 0.5550(3) 0.3309(3) 0.2329(4) 0.0771(16) Uani 1 1 d .
H26A H 0.6098 0.3137 0.2437 0.092 Uiso 1 1 calc R
C27 C 0.5389(4) 0.3541(3) 0.2944(4) 0.0856(19) Uani 1 1 d .
H27A H 0.5830 0.3530 0.3472 0.103 Uiso 1 1 calc R
C28 C 0.4562(3) 0.3804(2) 0.2814(3) 0.0641(13) Uani 1 1 d .
C29 C 0.4354(4) 0.4064(3) 0.3441(3) 0.0813(18) Uani 1 1 d .
H29A H 0.4771 0.4062 0.3981 0.098 Uiso 1 1 calc R
C30 C 0.3551(4) 0.4318(3) 0.3259(3) 0.0754(16) Uani 1 1 d .
H30A H 0.3415 0.4491 0.3669 0.090 Uiso 1 1 calc R
C31 C 0.2940(3) 0.4314(2) 0.2457(3) 0.0573(11) Uani 1 1 d .
H31A H 0.2394 0.4493 0.2336 0.069 Uiso 1 1 calc R
C32 C 0.3898(3) 0.38217(17) 0.2014(2) 0.0457(9) Uani 1 1 d .
C33 C 0.4074(3) 0.35778(17) 0.1352(2) 0.0437(9) Uani 1 1 d .
C34 C 0.1687(3) 0.26755(19) 0.0215(3) 0.0526(10) Uani 1 1 d .
H34A H 0.2222 0.2619 0.0165 0.063 Uiso 1 1 calc R
C35 C 0.1109(4) 0.2189(2) 0.0075(3) 0.0653(14) Uani 1 1 d .
H35A H 0.1263 0.1819 -0.0063 0.078 Uiso 1 1 calc R
C36 C 0.0320(4) 0.2264(2) 0.0144(3) 0.0665(14) Uani 1 1 d .
H36A H -0.0061 0.1943 0.0067 0.080 Uiso 1 1 calc R
C37 C 0.0091(3) 0.2825(2) 0.0331(3) 0.0558(11) Uani 1 1 d .
C38 C -0.0721(4) 0.2937(3) 0.0391(3) 0.0737(15) Uani 1 1 d .
H38A H -0.1130 0.2630 0.0296 0.088 Uiso 1 1 calc R
C39 C -0.0909(3) 0.3483(3) 0.0584(4) 0.0736(15) Uani 1 1 d .
H39A H -0.1445 0.3544 0.0630 0.088 Uiso 1 1 calc R
C40 C -0.0319(3) 0.3971(2) 0.0720(3) 0.0537(11) Uani 1 1 d .
C41 C -0.0489(3) 0.4548(3) 0.0917(3) 0.0639(13) Uani 1 1 d .
H41A H -0.1012 0.4630 0.0977 0.077 Uiso 1 1 calc R
C42 C 0.0106(3) 0.4982(2) 0.1019(3) 0.0624(13) Uani 1 1 d .
H42A H -0.0006 0.5367 0.1147 0.075 Uiso 1 1 calc R
C43 C 0.0890(3) 0.4856(2) 0.0933(3) 0.0528(10) Uani 1 1 d .
H43A H 0.1291 0.5164 0.1004 0.063 Uiso 1 1 calc R
C44 C 0.0497(3) 0.38746(18) 0.0651(2) 0.0409(8) Uani 1 1 d .
C45 C 0.0707(3) 0.32977(18) 0.0466(2) 0.0413(8) Uani 1 1 d .
O1 O -0.04669(17) 0.65715(10) 0.44789(15) 0.0365(5) Uani 1 1 d .
O2 O 0.03271(14) 0.56370(9) 0.43021(13) 0.0275(5) Uani 1 1 d .
O3 O -0.10020(15) 0.60299(10) 0.31103(14) 0.0332(5) Uani 1 1 d .
O4 O 0.30494(19) 0.61869(14) 0.2999(2) 0.0541(7) Uani 1 1 d .
O5 O 0.23395(18) 0.55188(12) 0.34315(18) 0.0459(6) Uani 1 1 d .
O6 O -0.21855(15) 0.58666(11) 0.46181(15) 0.0361(5) Uani 1 1 d .
O7 O -0.22067(15) 0.47876(11) 0.50255(14) 0.0354(5) Uani 1 1 d .
O8 O -0.13539(14) 0.50911(10) 0.41696(13) 0.0281(5) Uani 1 1 d .
O9 O -0.3470(2) 0.49648(16) 0.06013(17) 0.0602(8) Uani 1 1 d .
O10 O -0.22524(16) 0.52722(11) 0.16250(14) 0.0378(6) Uani 1 1 d .
O11 O -0.06908(17) 0.52431(11) 0.68290(15) 0.0372(6) Uani 1 1 d .
O12 O 0.09295(16) 0.54373(11) 0.71505(14) 0.0366(5) Uani 1 1 d .
O13 O -0.02461(15) 0.56581(9) 0.57243(13) 0.0288(5) Uani 1 1 d .
O14 O -0.1693(3) 0.81069(12) 0.5500(2) 0.0664(9) Uani 1 1 d .
O15 O -0.17401(19) 0.72288(12) 0.49063(16) 0.0453(6) Uani 1 1 d .
O1W O 0.2631(2) 0.49195(13) 0.04062(19) 0.0549(8) Uani 1 1 d .
O2W O 0.16231(18) 0.40513(12) -0.07600(15) 0.0425(6) Uani 1 1 d .
O3W O 0.1835(3) 0.7578(2) 0.6878(3) 0.0999(14) Uani 1 1 d .
O4W O 0.2903(3) 0.59073(16) 0.1371(2) 0.0865(13) Uani 1 1 d .
O5W O 0.3327(2) 0.81525(13) 0.68201(19) 0.0587(8) Uani 1 1 d .
O6W O 0.1379(10) 0.6506(7) 0.6013(9) 0.164(6) Uani 0.50 1 d P
O6W' O 0.2487(5) 0.6457(2) 0.5522(4) 0.071(2) Uani 0.50 1 d P
O7W O 0.3116(6) 0.6307(3) 0.9108(5) 0.080(2) Uani 0.50 1 d P
O8W O 0.4041(4) 0.5281(4) 0.5096(3) 0.154(3) Uani 1 1 d .
O9W O 0.2172(6) 0.6330(5) 0.7281(6) 0.070(2) Uani 0.50 1 d P
O9W' O 0.2145(12) 0.6328(7) 0.7849(14) 0.229(13) Uani 0.50 1 d P
O10W O 0.4754(3) 0.5729(2) 0.3972(4) 0.130(2) Uani 1 1 d .
O11W O 0.6218(3) 0.64838(18) 0.4363(3) 0.0933(14) Uani 1 1 d .
O12W O 0.1801(3) 0.7640(2) 0.8430(2) 0.0996(15) Uani 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'
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
O2 Zn1 O2 180.00(8) . 3_566
O2 Zn1 O13 87.62(9) . 3_566
O2 Zn1 O13 92.38(9) 3_566 3_566
O2 Zn1 O13 92.38(9) . .
O2 Zn1 O13 87.62(9) 3_566 .
O13 Zn1 O13 180.00(9) 3_566 .
O2 Zn1 O8 88.38(8) . .
O2 Zn1 O8 91.62(8) 3_566 .
O13 Zn1 O8 92.83(8) 3_566 .
O13 Zn1 O8 87.17(8) . .
O2 Zn1 O8 91.62(8) . 3_566
O2 Zn1 O8 88.38(8) 3_566 3_566
O13 Zn1 O8 87.17(8) 3_566 3_566
O13 Zn1 O8 92.83(8) . 3_566
O8 Zn1 O8 180.0 . 3_566
O3 Zn2 O12 117.05(11) . 3_566
O3 Zn2 O10 100.59(10) . .
O12 Zn2 O10 89.86(10) 3_566 .
O3 Zn2 O8 95.66(9) . .
O12 Zn2 O8 92.29(9) 3_566 .
O10 Zn2 O8 160.51(9) . .
O3 Zn2 N2 115.27(10) . .
O12 Zn2 N2 127.55(11) 3_566 .
O10 Zn2 N2 77.23(10) . .
O8 Zn2 N2 86.16(9) . .
O1 Zn3 O6 117.51(11) . .
O1 Zn3 O15 91.99(10) . .
O6 Zn3 O15 101.21(11) . .
O1 Zn3 N3 126.90(11) . .
O6 Zn3 N3 115.58(10) . .
O15 Zn3 N3 78.35(10) . .
O1 Zn3 O13 90.50(9) . .
O6 Zn3 O13 94.48(9) . .
O15 Zn3 O13 160.80(10) . .
N3 Zn3 O13 84.94(9) . .
O11 Zn4 O7 116.34(11) 3_566 3_566
O11 Zn4 O5 100.82(11) 3_566 .
O7 Zn4 O5 92.32(11) 3_566 .
O11 Zn4 N1 114.91(10) 3_566 .
O7 Zn4 N1 128.74(10) 3_566 .
O5 Zn4 N1 78.97(10) . .
O11 Zn4 O2 94.55(10) 3_566 .
O7 Zn4 O2 91.40(9) 3_566 .
O5 Zn4 O2 160.59(10) . .
N1 Zn4 O2 83.85(9) . .
O1W Zn5 O2W 84.58(11) . .
O1W Zn5 N7 95.36(13) . .
O2W Zn5 N7 96.76(11) . .
O1W Zn5 N4 95.74(13) . .
O2W Zn5 N4 93.72(12) . .
N7 Zn5 N4 165.39(13) . .
O1W Zn5 N5 90.60(12) . .
O2W Zn5 N5 169.54(12) . .
N7 Zn5 N5 92.92(12) . .
N4 Zn5 N5 77.50(13) . .
O1W Zn5 N6 164.46(12) . .
O2W Zn5 N6 83.25(11) . .
N7 Zn5 N6 76.57(13) . .
N4 Zn5 N6 94.65(13) . .
N5 Zn5 N6 102.93(12) . .
O1 P1 O3 113.41(15) . .
O1 P1 O2 114.65(13) . .
O3 P1 O2 110.85(13) . .
O1 P1 C7 105.31(14) . .
O3 P1 C7 107.88(14) . .
O2 P1 C7 103.88(14) . .
O7 P2 O6 112.81(14) . .
O7 P2 O8 113.23(13) . .
O6 P2 O8 112.22(13) . .
O7 P2 C14 105.24(15) . .
O6 P2 C14 108.98(15) . .
O8 P2 C14 103.61(14) . .
O11 P3 O12 113.84(15) . .
O11 P3 O13 112.42(14) . .
O12 P3 O13 113.12(14) . .
O11 P3 C21 109.15(16) . .
O12 P3 C21 103.91(15) . .
O13 P3 C21 103.40(14) . .
C7 N1 C5 112.9(3) . .
C7 N1 C1 112.3(3) . .
C5 N1 C1 108.7(2) . .
C7 N1 Zn4 111.61(19) . .
C5 N1 Zn4 104.27(19) . .
C1 N1 Zn4 106.6(2) . .
C12 N2 C8 110.2(3) . .
C12 N2 C14 111.9(3) . .
C8 N2 C14 111.8(3) . .
C12 N2 Zn2 105.9(2) . .
C8 N2 Zn2 106.6(2) . .
C14 N2 Zn2 110.14(19) . .
C21 N3 C19 111.3(3) . .
C21 N3 C15 112.0(3) . .
C19 N3 C15 109.8(2) . .
C21 N3 Zn3 110.92(19) . .
C19 N3 Zn3 104.1(2) . .
C15 N3 Zn3 108.42(19) . .
C22 N4 C33 118.2(4) . .
C22 N4 Zn5 128.3(3) . .
C33 N4 Zn5 113.5(3) . .
C31 N5 C32 118.5(4) . .
C31 N5 Zn5 128.6(3) . .
C32 N5 Zn5 112.8(3) . .
C34 N6 C45 118.3(4) . .
C34 N6 Zn5 128.7(3) . .
C45 N6 Zn5 112.5(3) . .
C43 N7 C44 117.4(4) . .
C43 N7 Zn5 128.3(3) . .
C44 N7 Zn5 114.2(3) . .
N1 C1 C2 114.0(3) . .
C3 C2 C1 110.6(3) . .
C4 C3 C2 110.0(3) . .
C5 C4 C3 112.0(3) . .
N1 C5 C4 112.5(3) . .
N1 C5 C6 108.5(3) . .
C4 C5 C6 115.2(3) . .
O4 C6 O5 125.2(4) . .
O4 C6 C5 118.8(3) . .
O5 C6 C5 116.0(3) . .
N1 C7 P1 111.0(2) . .
N2 C8 C9 114.2(3) . .
C10 C9 C8 111.0(3) . .
C11 C10 C9 110.4(4) . .
C10 C11 C12 110.9(3) . .
N2 C12 C11 113.7(3) . .
N2 C12 C13 108.0(3) . .
C11 C12 C13 113.5(3) . .
O9 C13 O10 124.0(4) . .
O9 C13 C12 118.7(3) . .
O10 C13 C12 117.3(3) . .
N2 C14 P2 110.7(2) . .
N3 C15 C16 112.8(3) . .
C17 C16 C15 111.1(3) . .
C18 C17 C16 111.8(3) . .
C17 C18 C19 111.1(3) . .
N3 C19 C18 113.2(3) . .
N3 C19 C20 108.1(3) . .
C18 C19 C20 114.5(3) . .
O14 C20 O15 125.1(4) . .
O14 C20 C19 118.4(4) . .
O15 C20 C19 116.4(3) . .
N3 C21 P3 110.7(2) . .
N4 C22 C23 123.4(5) . .
C24 C23 C22 119.1(5) . .
C23 C24 C25 119.7(5) . .
C33 C25 C24 117.3(4) . .
C33 C25 C26 118.8(5) . .
C24 C25 C26 124.0(5) . .
C27 C26 C25 121.2(5) . .
C26 C27 C28 121.7(5) . .
C32 C28 C29 116.7(5) . .
C32 C28 C27 118.9(5) . .
C29 C28 C27 124.4(5) . .
C30 C29 C28 120.4(5) . .
C29 C30 C31 119.0(5) . .
N5 C31 C30 123.3(5) . .
N5 C32 C28 122.2(4) . .
N5 C32 C33 118.5(3) . .
C28 C32 C33 119.3(4) . .
N4 C33 C25 122.3(4) . .
N4 C33 C32 117.7(4) . .
C25 C33 C32 120.0(4) . .
N6 C34 C35 122.7(5) . .
C36 C35 C34 119.5(5) . .
C35 C36 C37 119.4(5) . .
C36 C37 C38 122.4(5) . .
C36 C37 C45 118.2(4) . .
C38 C37 C45 119.4(5) . .
C39 C38 C37 120.4(5) . .
C38 C39 C40 122.3(5) . .
C41 C40 C44 117.1(4) . .
C41 C40 C39 124.3(5) . .
C44 C40 C39 118.6(5) . .
C42 C41 C40 119.8(5) . .
C41 C42 C43 120.0(5) . .
N7 C43 C42 123.2(5) . .
N7 C44 C45 118.1(4) . .
N7 C44 C40 122.6(4) . .
C45 C44 C40 119.3(4) . .
N6 C45 C44 118.3(4) . .
N6 C45 C37 121.8(4) . .
C44 C45 C37 119.9(4) . .
P1 O1 Zn3 131.00(15) . .
P1 O2 Zn1 125.75(13) . .
P1 O2 Zn4 114.06(12) . .
Zn1 O2 Zn4 118.68(10) . .
P1 O3 Zn2 123.92(13) . .
C6 O4 O10W 113.6(3) . .
C6 O4 O4W 122.4(3) . .
O10W O4 O4W 101.4(2) . .
C6 O5 Zn4 116.5(2) . .
P2 O6 Zn3 124.36(14) . .
P2 O7 Zn4 131.36(15) . 3_566
P2 O8 Zn2 113.98(12) . .
P2 O8 Zn1 126.95(13) . .
Zn2 O8 Zn1 116.89(10) . .
C13 O9 O1W 116.9(3) . 3_565
C13 O9 O7W 91.0(3) . 3_566
O1W O9 O7W 95.34(18) 3_565 3_566
C13 O10 Zn2 115.1(2) . .
P3 O11 Zn4 124.05(14) . 3_566
P3 O12 Zn2 131.05(15) . 3_566
P3 O13 Zn1 125.87(12) . .
P3 O13 Zn3 113.44(11) . .
Zn1 O13 Zn3 119.18(10) . .
C20 O14 O7W 113.8(3) . 4_575
C20 O15 Zn3 115.1(2) . .
Zn5 O1W O4W 131.43(15) . .
Zn5 O1W O2W 48.12(8) . .
O4W O1W O2W 156.25(18) . .
Zn5 O2W O5W 127.32(13) . 2_545
Zn5 O2W O1W 47.31(8) . .
O5W O2W O1W 145.30(14) 2_545 .
O12W O3W O6W 118.7(4) . .
O12W O3W O5W 112.21(19) . .
O6W O3W O5W 114.9(3) . .
O1W O4W O4 137.43(16) . .
O11W O10W O4 118.5(2) . .
O11W O10W O8W 126.2(3) . .
O4 O10W O8W 88.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.101(2) .
Zn1 O2 2.101(2) 3_566
Zn1 O13 2.103(2) 3_566
Zn1 O13 2.103(2) .
Zn1 O8 2.137(2) .
Zn1 O8 2.137(2) 3_566
Zn2 O3 1.955(2) .
Zn2 O12 1.957(2) 3_566
Zn2 O10 2.102(2) .
Zn2 O8 2.135(2) .
Zn2 N2 2.140(3) .
Zn3 O1 1.943(2) .
Zn3 O6 1.966(2) .
Zn3 O15 2.095(3) .
Zn3 N3 2.136(3) .
Zn3 O13 2.178(2) .
Zn4 O11 1.943(2) 3_566
Zn4 O7 1.986(2) 3_566
Zn4 O5 2.061(3) .
Zn4 N1 2.149(3) .
Zn4 O2 2.196(2) .
Zn5 O1W 2.101(3) .
Zn5 O2W 2.128(3) .
Zn5 N7 2.155(3) .
Zn5 N4 2.159(4) .
Zn5 N5 2.169(3) .
Zn5 N6 2.201(3) .
P1 O1 1.510(2) .
P1 O3 1.530(2) .
P1 O2 1.530(2) .
P1 C7 1.811(3) .
P2 O7 1.517(2) .
P2 O6 1.524(2) .
P2 O8 1.530(2) .
P2 C14 1.829(3) .
P3 O11 1.511(3) .
P3 O12 1.516(2) .
P3 O13 1.537(2) .
P3 C21 1.819(3) .
N1 C7 1.470(4) .
N1 C5 1.491(4) .
N1 C1 1.497(4) .
N2 C12 1.489(4) .
N2 C8 1.490(4) .
N2 C14 1.502(4) .
N3 C21 1.483(4) .
N3 C19 1.490(4) .
N3 C15 1.498(4) .
N4 C22 1.325(6) .
N4 C33 1.359(5) .
N5 C31 1.331(6) .
N5 C32 1.358(5) .
N6 C34 1.331(5) .
N6 C45 1.362(5) .
N7 C43 1.326(5) .
N7 C44 1.359(5) .
C1 C2 1.531(5) .
C2 C3 1.527(6) .
C3 C4 1.521(5) .
C4 C5 1.521(5) .
C5 C6 1.549(5) .
C6 O4 1.234(4) .
C6 O5 1.268(5) .
C8 C9 1.523(5) .
C9 C10 1.513(7) .
C10 C11 1.508(7) .
C11 C12 1.535(5) .
C12 C13 1.546(5) .
C13 O9 1.240(4) .
C13 O10 1.265(4) .
C15 C16 1.527(5) .
C16 C17 1.523(5) .
C17 C18 1.502(5) .
C18 C19 1.530(5) .
C19 C20 1.547(5) .
C20 O14 1.240(4) .
C20 O15 1.265(5) .
C22 C23 1.379(7) .
C23 C24 1.361(8) .
C24 C25 1.409(8) .
C25 C33 1.397(6) .
C25 C26 1.430(7) .
C26 C27 1.330(9) .
C27 C28 1.419(8) .
C28 C32 1.405(6) .
C28 C29 1.417(8) .
C29 C30 1.356(8) .
C30 C31 1.377(6) .
C32 C33 1.430(6) .
C34 C35 1.404(7) .
C35 C36 1.366(8) .
C36 C37 1.393(7) .
C37 C38 1.409(7) .
C37 C45 1.421(6) .
C38 C39 1.343(8) .
C39 C40 1.420(7) .
C40 C41 1.400(7) .
C40 C44 1.416(6) .
C41 C42 1.344(8) .
C42 C43 1.390(7) .
C44 C45 1.413(6) .
O4 O10W 2.837(6) .
O4 O4W 2.876(5) .
O7 Zn4 1.986(2) 3_566
O9 O1W 2.679(4) 3_565
O9 O7W 2.918(8) 3_566
O11 Zn4 1.943(2) 3_566
O12 Zn2 1.957(2) 3_566
O14 O7W 2.708(7) 4_575
O1W O4W 2.728(4) .
O1W O2W 2.846(4) .
O2W O5W 2.785(4) 2_545
O3W O12W 2.786(7) .
O3W O6W 2.791(13) .
O3W O5W 2.816(6) .
O8W O10W 2.876(9) .
O9W O9W' 1.03(3) .
O10W O11W 2.800(6) .
