#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:38:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211151.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_7211151
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Two new molecular zinc phosphonates with bright luminescence for sensing
 UV radiation
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8937
_journal_paper_doi               10.1039/c3ce41298a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C108 H146 N10 O32 P6 Zn7'
_chemical_formula_weight         2739.76
_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                 103.286(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.789(6)
_cell_length_b                   18.802(7)
_cell_length_c                   20.840(8)
_cell_measurement_reflns_used    20328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1323
_cell_volume                     6021(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50745
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                10860
_reflns_number_total             13638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41298a.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211151
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 0.5000 0.0000 0.5000 0.02813(12) Uani 1 2 d S
Zn2 Zn 0.63170(2) -0.100972(17) 0.636305(17) 0.03178(10) Uani 1 1 d .
Zn3 Zn 0.42591(2) 0.157663(18) 0.577323(19) 0.03518(10) Uani 1 1 d .
Zn4 Zn 0.34472(2) -0.070082(18) 0.591793(19) 0.03468(10) Uani 1 1 d .
P1 P 0.52410(5) 0.16637(4) 0.46179(4) 0.03103(17) Uani 1 1 d .
P2 P 0.30087(5) 0.05422(4) 0.48754(4) 0.03150(17) Uani 1 1 d .
P3 P 0.50220(5) 0.01900(4) 0.65641(4) 0.03249(17) Uani 1 1 d .
O1 O 0.50094(13) 0.11248(10) 0.51028(10) 0.0320(4) Uani 1 1 d .
O2 O 0.45048(14) 0.17559(11) 0.40079(11) 0.0388(5) Uani 1 1 d .
O3 O 0.61178(14) 0.15301(11) 0.44620(13) 0.0423(6) Uani 1 1 d .
O4 O 0.38737(19) 0.22747(13) 0.63993(14) 0.0568(7) Uani 1 1 d .
O5 O 0.4228(2) 0.32992(17) 0.69135(16) 0.0749(9) Uani 1 1 d .
O6 O 0.37268(12) -0.00002(10) 0.51577(11) 0.0314(4) Uani 1 1 d .
O7 O 0.31370(13) 0.12390(11) 0.52536(12) 0.0409(5) Uani 1 1 d .
O8 O 0.28674(13) 0.06331(12) 0.41353(12) 0.0417(5) Uani 1 1 d .
O9 O 0.27595(16) -0.13280(14) 0.64514(14) 0.0536(7) Uani 1 1 d .
O10 O 0.14727(19) -0.18272(15) 0.63552(16) 0.0640(8) Uani 1 1 d .
O11 O 0.54235(12) -0.01469(10) 0.60312(10) 0.0306(4) Uani 1 1 d .
O12 O 0.49081(16) 0.09860(11) 0.64962(12) 0.0454(6) Uani 1 1 d .
O13 O 0.42116(14) -0.02023(13) 0.66444(11) 0.0413(5) Uani 1 1 d .
O14 O 0.73209(15) -0.15903(12) 0.69722(12) 0.0430(5) Uani 1 1 d .
O15 O 0.83371(16) -0.14674(16) 0.78993(15) 0.0657(8) Uani 1 1 d .
O16 O 0.3048(3) -0.0988(2) 0.3887(2) 0.1098(14) Uani 1 1 d .
H1 H 0.3560 -0.0985 0.3820 0.132 Uiso 1 1 d R
H2 H 0.2841 -0.0568 0.3850 0.132 Uiso 1 1 d R
N1 N 0.46353(15) 0.25934(12) 0.54148(13) 0.0325(5) Uani 1 1 d .
N2 N 0.21689(15) -0.02256(13) 0.56629(13) 0.0308(5) Uani 1 1 d .
N3 N 0.62262(16) -0.06723(12) 0.73447(13) 0.0315(5) Uani 1 1 d .
N4 N 0.2240(3) 0.2358(3) 0.7748(3) 0.0969(15) Uani 1 1 d D
H3 H 0.2620 0.2694 0.7956 0.116 Uiso 1 1 calc R
N5 N -0.1419(2) -0.25045(18) 0.67015(18) 0.0614(9) Uani 1 1 d .
H4 H -0.1819 -0.2178 0.6760 0.074 Uiso 1 1 calc R
C1 C 0.53711(19) 0.24870(15) 0.50902(16) 0.0354(7) Uani 1 1 d .
H5 H 0.5913 0.2472 0.5422 0.042 Uiso 1 1 calc R
H6 H 0.5398 0.2885 0.4799 0.042 Uiso 1 1 calc R
C2 C 0.4275(2) 0.28684(19) 0.64844(18) 0.0474(8) Uani 1 1 d .
C3 C 0.4862(2) 0.30317(18) 0.60155(17) 0.0445(8) Uani 1 1 d .
H7 H 0.4808 0.3531 0.5895 0.053 Uiso 1 1 calc R
H8 H 0.5463 0.2943 0.6238 0.053 Uiso 1 1 calc R
C4 C 0.38336(19) 0.28677(16) 0.49504(16) 0.0374(7) Uani 1 1 d .
H9 H 0.3374 0.2898 0.5188 0.045 Uiso 1 1 calc R
H10 H 0.3653 0.2520 0.4602 0.045 Uiso 1 1 calc R
C5 C 0.3906(2) 0.35840(17) 0.46332(19) 0.0440(8) Uani 1 1 d .
C6 C 0.4191(3) 0.3589(2) 0.4056(2) 0.0651(11) Uani 1 1 d .
H11 H 0.4338 0.3161 0.3886 0.078 Uiso 1 1 calc R
C7 C 0.4264(4) 0.4233(3) 0.3715(3) 0.0893(17) Uani 1 1 d .
H12 H 0.4474 0.4225 0.3333 0.107 Uiso 1 1 calc R
C8 C 0.4033(4) 0.4852(3) 0.3945(3) 0.0898(18) Uani 1 1 d .
H13 H 0.4086 0.5271 0.3720 0.108 Uiso 1 1 calc R
C9 C 0.3712(3) 0.4877(2) 0.4516(3) 0.0754(15) Uani 1 1 d .
C10 C 0.3445(5) 0.5522(3) 0.4742(5) 0.121(3) Uani 1 1 d .
H14 H 0.3491 0.5941 0.4516 0.145 Uiso 1 1 calc R
C11 C 0.3115(6) 0.5537(4) 0.5295(5) 0.147(4) Uani 1 1 d .
H15 H 0.2928 0.5966 0.5437 0.177 Uiso 1 1 calc R
C12 C 0.3056(5) 0.4922(3) 0.5645(4) 0.128(3) Uani 1 1 d .
H16 H 0.2837 0.4945 0.6023 0.154 Uiso 1 1 calc R
C13 C 0.3311(4) 0.4280(3) 0.5449(3) 0.0810(15) Uani 1 1 d .
H17 H 0.3263 0.3874 0.5692 0.097 Uiso 1 1 calc R
C14 C 0.3645(3) 0.42310(19) 0.4883(2) 0.0571(11) Uani 1 1 d .
C15 C 0.20305(18) 0.01023(16) 0.49945(16) 0.0342(6) Uani 1 1 d .
H18 H 0.1561 0.0446 0.4939 0.041 Uiso 1 1 calc R
H19 H 0.1860 -0.0264 0.4662 0.041 Uiso 1 1 calc R
C16 C 0.1947(2) -0.13655(17) 0.62034(19) 0.0436(8) Uani 1 1 d .
C17 C 0.1559(2) -0.08202(16) 0.56839(18) 0.0390(7) Uani 1 1 d .
H20 H 0.1410 -0.1049 0.5256 0.047 Uiso 1 1 calc R
H21 H 0.1028 -0.0633 0.5777 0.047 Uiso 1 1 calc R
C18 C 0.21792(19) 0.03080(17) 0.62035(16) 0.0363(7) Uani 1 1 d .
H22 H 0.2649 0.0642 0.6208 0.044 Uiso 1 1 calc R
H23 H 0.2310 0.0059 0.6622 0.044 Uiso 1 1 calc R
C19 C 0.1347(2) 0.07249(17) 0.61530(17) 0.0377(7) Uani 1 1 d .
C20 C 0.1229(3) 0.13244(19) 0.5784(2) 0.0533(9) Uani 1 1 d .
H24 H 0.1670 0.1474 0.5585 0.064 Uiso 1 1 calc R
C21 C 0.0458(3) 0.1730(3) 0.5690(2) 0.0712(13) Uani 1 1 d .
H25 H 0.0391 0.2138 0.5430 0.085 Uiso 1 1 calc R
C22 C -0.0175(3) 0.1525(3) 0.5978(2) 0.0717(14) Uani 1 1 d .
H26 H -0.0687 0.1788 0.5908 0.086 Uiso 1 1 calc R
C23 C -0.0088(2) 0.0919(2) 0.6387(2) 0.0549(10) Uani 1 1 d .
C24 C -0.0756(3) 0.0715(3) 0.6692(3) 0.0777(15) Uani 1 1 d .
H27 H -0.1278 0.0965 0.6605 0.093 Uiso 1 1 calc R
C25 C -0.0642(4) 0.0153(3) 0.7116(3) 0.0880(18) Uani 1 1 d .
H28 H -0.1087 0.0028 0.7319 0.106 Uiso 1 1 calc R
C26 C 0.0140(4) -0.0242(3) 0.7254(3) 0.0790(15) Uani 1 1 d .
H29 H 0.0218 -0.0618 0.7551 0.095 Uiso 1 1 calc R
C27 C 0.0780(3) -0.0060(2) 0.6940(2) 0.0563(10) Uani 1 1 d .
H30 H 0.1291 -0.0325 0.7024 0.068 Uiso 1 1 calc R
C28 C 0.0694(2) 0.05131(18) 0.64925(18) 0.0434(8) Uani 1 1 d .
C29 C 0.5865(2) 0.00608(15) 0.73108(16) 0.0346(7) Uani 1 1 d .
H31 H 0.6328 0.0402 0.7321 0.042 Uiso 1 1 calc R
H32 H 0.5623 0.0145 0.7692 0.042 Uiso 1 1 calc R
C30 C 0.7645(2) -0.13037(18) 0.75339(18) 0.0408(7) Uani 1 1 d .
C31 C 0.71271(19) -0.07003(16) 0.77422(16) 0.0366(7) Uani 1 1 d .
H33 H 0.7118 -0.0760 0.8203 0.044 Uiso 1 1 calc R
H34 H 0.7414 -0.0253 0.7699 0.044 Uiso 1 1 calc R
C32 C 0.5646(2) -0.12137(17) 0.75614(16) 0.0386(7) Uani 1 1 d .
H35 H 0.5878 -0.1683 0.7511 0.046 Uiso 1 1 calc R
H36 H 0.5076 -0.1186 0.7265 0.046 Uiso 1 1 calc R
C33 C 0.5533(2) -0.11441(19) 0.82693(19) 0.0451(8) Uani 1 1 d .
C34 C 0.4902(3) -0.0700(2) 0.8388(2) 0.0644(11) Uani 1 1 d .
H37 H 0.4555 -0.0451 0.8039 0.077 Uiso 1 1 calc R
C35 C 0.4764(4) -0.0613(3) 0.9026(3) 0.0933(18) Uani 1 1 d .
H38 H 0.4343 -0.0299 0.9102 0.112 Uiso 1 1 calc R
C36 C 0.5261(5) -0.0998(3) 0.9535(3) 0.0929(19) Uani 1 1 d .
H39 H 0.5170 -0.0939 0.9957 0.111 Uiso 1 1 calc R
C37 C 0.5896(4) -0.1473(3) 0.9440(2) 0.0711(13) Uani 1 1 d .
C38 C 0.6403(4) -0.1895(3) 0.9972(2) 0.093(2) Uani 1 1 d .
H40 H 0.6303 -0.1857 1.0393 0.111 Uiso 1 1 calc R
C39 C 0.7025(4) -0.2347(3) 0.9860(3) 0.098(2) Uani 1 1 d U
H41 H 0.7358 -0.2606 1.0209 0.118 Uiso 1 1 calc R
C40 C 0.7170(3) -0.2428(3) 0.9232(3) 0.0805(17) Uani 1 1 d .
H42 H 0.7590 -0.2746 0.9162 0.097 Uiso 1 1 calc R
C41 C 0.6696(2) -0.2042(2) 0.8716(2) 0.0571(10) Uani 1 1 d .
H43 H 0.6802 -0.2104 0.8299 0.068 Uiso 1 1 calc R
C42 C 0.6047(2) -0.1548(2) 0.87965(19) 0.0523(10) Uani 1 1 d .
C43 C 0.1864(9) 0.1975(8) 0.8267(6) 0.303(8) Uani 1 1 d DU
H44 H 0.2087 0.1493 0.8324 0.364 Uiso 1 1 calc R
H45 H 0.2040 0.2219 0.8687 0.364 Uiso 1 1 calc R
C44 C 0.0906(9) 0.1960(9) 0.8059(7) 0.293(8) Uani 1 1 d DU
H46 H 0.0670 0.1772 0.8409 0.440 Uiso 1 1 calc R
H47 H 0.0732 0.1664 0.7676 0.440 Uiso 1 1 calc R
H48 H 0.0691 0.2434 0.7956 0.440 Uiso 1 1 calc R
C45 C 0.1600(6) 0.2706(5) 0.7232(5) 0.216(5) Uani 1 1 d DU
H49 H 0.1191 0.2976 0.7419 0.259 Uiso 1 1 calc R
H50 H 0.1280 0.2359 0.6926 0.259 Uiso 1 1 calc R
C46 C 0.2132(5) 0.3208(5) 0.6880(5) 0.152(3) Uani 1 1 d DU
H51 H 0.1743 0.3455 0.6529 0.228 Uiso 1 1 calc R
H52 H 0.2536 0.2932 0.6702 0.228 Uiso 1 1 calc R
H53 H 0.2444 0.3547 0.7191 0.228 Uiso 1 1 calc R
C47 C 0.2752(6) 0.1795(5) 0.7480(4) 0.163(4) Uani 1 1 d DU
H54 H 0.2343 0.1433 0.7269 0.195 Uiso 1 1 calc R
H55 H 0.2987 0.2015 0.7137 0.195 Uiso 1 1 calc R
C48 C 0.3486(7) 0.1426(5) 0.7944(5) 0.184(4) Uani 1 1 d DU
H56 H 0.3732 0.1073 0.7707 0.276 Uiso 1 1 calc R
H57 H 0.3271 0.1200 0.8288 0.276 Uiso 1 1 calc R
H58 H 0.3924 0.1767 0.8133 0.276 Uiso 1 1 calc R
C49 C -0.1813(3) -0.2871(3) 0.6079(3) 0.0933(17) Uani 1 1 d .
H59 H -0.1981 -0.2518 0.5734 0.112 Uiso 1 1 calc R
H80 H -0.2339 -0.3110 0.6129 0.112 Uiso 1 1 calc R
C50 C -0.1227(6) -0.3414(5) 0.5858(4) 0.170(4) Uani 1 1 d .
H61 H -0.1528 -0.3622 0.5448 0.255 Uiso 1 1 calc R
H62 H -0.1076 -0.3779 0.6186 0.255 Uiso 1 1 calc R
H63 H -0.0708 -0.3184 0.5799 0.255 Uiso 1 1 calc R
C51 C -0.0611(3) -0.2078(3) 0.6661(3) 0.0805(15) Uani 1 1 d .
H64 H -0.0392 -0.1839 0.7079 0.097 Uiso 1 1 calc R
H65 H -0.0164 -0.2404 0.6592 0.097 Uiso 1 1 calc R
C52 C -0.0769(4) -0.1543(3) 0.6129(3) 0.0893(16) Uani 1 1 d .
H66 H -0.0240 -0.1289 0.6134 0.134 Uiso 1 1 calc R
H67 H -0.1207 -0.1215 0.6195 0.134 Uiso 1 1 calc R
H68 H -0.0963 -0.1776 0.5711 0.134 Uiso 1 1 calc R
C53 C -0.1267(5) -0.2971(3) 0.7298(3) 0.104(2) Uani 1 1 d .
H69 H -0.1002 -0.2693 0.7684 0.125 Uiso 1 1 calc R
H70 H -0.0865 -0.3348 0.7252 0.125 Uiso 1 1 calc R
C54 C -0.2123(5) -0.3304(3) 0.7398(4) 0.123(3) Uani 1 1 d U
H71 H -0.2528 -0.2933 0.7431 0.185 Uiso 1 1 calc R
H72 H -0.2005 -0.3581 0.7795 0.185 Uiso 1 1 calc R
H73 H -0.2367 -0.3604 0.7030 0.185 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'
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
O6 Zn1 O6 180.000(1) . 3_656
O6 Zn1 O11 93.91(8) . 3_656
O6 Zn1 O11 86.09(8) 3_656 3_656
O6 Zn1 O11 86.09(8) . .
O6 Zn1 O11 93.91(8) 3_656 .
O11 Zn1 O11 180.00(4) 3_656 .
O6 Zn1 O1 91.76(7) . 3_656
O6 Zn1 O1 88.24(7) 3_656 3_656
O11 Zn1 O1 91.96(8) 3_656 3_656
O11 Zn1 O1 88.04(8) . 3_656
O6 Zn1 O1 88.24(7) . .
O6 Zn1 O1 91.76(7) 3_656 .
O11 Zn1 O1 88.04(8) 3_656 .
O11 Zn1 O1 91.96(8) . .
O1 Zn1 O1 180.00(12) 3_656 .
O2 Zn2 O8 120.56(10) 3_656 3_656
O2 Zn2 O14 101.98(9) 3_656 .
O8 Zn2 O14 90.67(9) 3_656 .
O2 Zn2 O11 95.02(9) 3_656 .
O8 Zn2 O11 91.10(9) 3_656 .
O14 Zn2 O11 159.08(9) . .
O2 Zn2 N3 113.66(10) 3_656 .
O8 Zn2 N3 125.78(10) 3_656 .
O14 Zn2 N3 77.68(9) . .
O11 Zn2 N3 84.42(8) . .
O7 Zn3 O12 119.22(10) . .
O7 Zn3 O4 101.39(11) . .
O12 Zn3 O4 93.04(11) . .
O7 Zn3 N1 112.17(9) . .
O12 Zn3 N1 128.57(10) . .
O4 Zn3 N1 78.47(10) . .
O7 Zn3 O1 94.27(9) . .
O12 Zn3 O1 90.38(9) . .
O4 Zn3 O1 159.76(10) . .
N1 Zn3 O1 83.82(9) . .
O3 Zn4 O13 119.28(10) 3_656 .
O3 Zn4 O9 92.27(10) 3_656 .
O13 Zn4 O9 99.39(11) . .
O3 Zn4 N2 129.01(10) 3_656 .
O13 Zn4 N2 111.70(9) . .
O9 Zn4 N2 78.09(10) . .
O3 Zn4 O6 92.24(9) 3_656 .
O13 Zn4 O6 94.66(9) . .
O9 Zn4 O6 160.76(9) . .
N2 Zn4 O6 84.55(8) . .
O3 P1 O2 113.58(15) . .
O3 P1 O1 113.59(12) . .
O2 P1 O1 111.93(12) . .
O3 P1 C1 105.19(13) . .
O2 P1 C1 108.92(13) . .
O1 P1 C1 102.71(14) . .
O8 P2 O7 113.68(14) . .
O8 P2 O6 112.76(13) . .
O7 P2 O6 112.02(12) . .
O8 P2 C15 105.01(13) . .
O7 P2 C15 109.74(14) . .
O6 P2 C15 102.76(13) . .
O12 P3 O13 113.98(14) . .
O12 P3 O11 113.64(13) . .
O13 P3 O11 112.18(13) . .
O12 P3 C29 105.12(14) . .
O13 P3 C29 108.07(14) . .
O11 P3 C29 102.79(13) . .
P1 O1 Zn1 126.03(12) . .
P1 O1 Zn3 114.09(11) . .
Zn1 O1 Zn3 117.13(9) . .
P1 O2 Zn2 124.12(13) . 3_656
P1 O3 Zn4 130.28(14) . 3_656
C2 O4 Zn3 116.1(2) . .
P2 O6 Zn1 125.83(12) . .
P2 O6 Zn4 115.06(11) . .
Zn1 O6 Zn4 118.17(9) . .
P2 O7 Zn3 124.25(12) . .
P2 O8 Zn2 128.15(14) . 3_656
C16 O9 Zn4 114.5(2) . .
P3 O11 Zn1 126.40(11) . .
P3 O11 Zn2 115.25(11) . .
Zn1 O11 Zn2 117.03(9) . .
P3 O12 Zn3 131.55(15) . .
P3 O13 Zn4 122.38(14) . .
C30 O14 Zn2 114.9(2) . .
H1 O16 H2 109.8 . .
C3 N1 C1 113.6(2) . .
C3 N1 C4 111.2(2) . .
C1 N1 C4 112.7(3) . .
C3 N1 Zn3 103.4(2) . .
C1 N1 Zn3 109.91(17) . .
C4 N1 Zn3 105.46(18) . .
C17 N2 C15 112.5(2) . .
C17 N2 C18 112.1(2) . .
C15 N2 C18 113.4(2) . .
C17 N2 Zn4 104.91(17) . .
C15 N2 Zn4 109.19(17) . .
C18 N2 Zn4 104.05(17) . .
C31 N3 C29 111.7(2) . .
C31 N3 C32 112.5(2) . .
C29 N3 C32 112.8(2) . .
C31 N3 Zn2 104.73(19) . .
C29 N3 Zn2 109.43(19) . .
C32 N3 Zn2 105.11(18) . .
C45 N4 C47 112.4(6) . .
C45 N4 C43 114.8(7) . .
C47 N4 C43 105.0(7) . .
C45 N4 H3 108.1 . .
C47 N4 H3 108.1 . .
C43 N4 H3 108.1 . .
C49 N5 C53 114.3(4) . .
C49 N5 C51 112.7(4) . .
C53 N5 C51 112.2(4) . .
C49 N5 H4 105.6 . .
C53 N5 H4 105.6 . .
C51 N5 H4 105.6 . .
N1 C1 P1 110.96(19) . .
N1 C1 H5 109.4 . .
P1 C1 H5 109.4 . .
N1 C1 H6 109.4 . .
P1 C1 H6 109.4 . .
H5 C1 H6 108.0 . .
O5 C2 O4 124.7(4) . .
O5 C2 C3 118.9(4) . .
O4 C2 C3 116.3(3) . .
N1 C3 C2 111.6(3) . .
N1 C3 H7 109.3 . .
C2 C3 H7 109.3 . .
N1 C3 H8 109.3 . .
C2 C3 H8 109.3 . .
H7 C3 H8 108.0 . .
N1 C4 C5 116.8(3) . .
N1 C4 H9 108.1 . .
C5 C4 H9 108.1 . .
N1 C4 H10 108.1 . .
C5 C4 H10 108.1 . .
H9 C4 H10 107.3 . .
C6 C5 C14 119.7(4) . .
C6 C5 C4 117.3(3) . .
C14 C5 C4 122.9(3) . .
C5 C6 C7 121.5(5) . .
C5 C6 H11 119.3 . .
C7 C6 H11 119.3 . .
C8 C7 C6 120.1(5) . .
C8 C7 H12 120.0 . .
C6 C7 H12 120.0 . .
C7 C8 C9 121.0(4) . .
C7 C8 H13 119.5 . .
C9 C8 H13 119.5 . .
C8 C9 C10 120.8(6) . .
C8 C9 C14 120.3(4) . .
C10 C9 C14 118.9(6) . .
C11 C10 C9 120.2(7) . .
C11 C10 H14 119.9 . .
C9 C10 H14 119.9 . .
C10 C11 C12 120.7(6) . .
C10 C11 H15 119.6 . .
C12 C11 H15 119.6 . .
C13 C12 C11 121.5(8) . .
C13 C12 H16 119.3 . .
C11 C12 H16 119.3 . .
C12 C13 C14 120.3(6) . .
C12 C13 H17 119.8 . .
C14 C13 H17 119.8 . .
C13 C14 C5 124.2(4) . .
C13 C14 C9 118.3(4) . .
C5 C14 C9 117.5(4) . .
N2 C15 P2 111.61(19) . .
N2 C15 H18 109.3 . .
P2 C15 H18 109.3 . .
N2 C15 H19 109.3 . .
P2 C15 H19 109.3 . .
H18 C15 H19 108.0 . .
O10 C16 O9 123.4(3) . .
O10 C16 C17 119.3(3) . .
O9 C16 C17 117.2(3) . .
N2 C17 C16 111.9(3) . .
N2 C17 H20 109.2 . .
C16 C17 H20 109.2 . .
N2 C17 H21 109.2 . .
C16 C17 H21 109.2 . .
H20 C17 H21 107.9 . .
N2 C18 C19 115.7(2) . .
N2 C18 H22 108.4 . .
C19 C18 H22 108.4 . .
N2 C18 H23 108.4 . .
C19 C18 H23 108.4 . .
H22 C18 H23 107.4 . .
C20 C19 C28 119.4(3) . .
C20 C19 C18 118.3(3) . .
C28 C19 C18 122.2(3) . .
C19 C20 C21 122.0(4) . .
C19 C20 H24 119.0 . .
C21 C20 H24 119.0 . .
C22 C21 C20 119.5(4) . .
C22 C21 H25 120.2 . .
C20 C21 H25 120.2 . .
C21 C22 C23 121.7(4) . .
C21 C22 H26 119.2 . .
C23 C22 H26 119.2 . .
C24 C23 C22 121.0(4) . .
C24 C23 C28 119.9(4) . .
C22 C23 C28 119.1(4) . .
C25 C24 C23 120.3(5) . .
C25 C24 H27 119.8 . .
C23 C24 H27 119.8 . .
C24 C25 C26 121.2(5) . .
C24 C25 H28 119.4 . .
C26 C25 H28 119.4 . .
C27 C26 C25 118.6(5) . .
C27 C26 H29 120.7 . .
C25 C26 H29 120.7 . .
C26 C27 C28 122.5(4) . .
C26 C27 H30 118.7 . .
C28 C27 H30 118.7 . .
C27 C28 C23 117.3(4) . .
C27 C28 C19 124.5(3) . .
C23 C28 C19 118.1(3) . .
N3 C29 P3 111.2(2) . .
N3 C29 H31 109.4 . .
P3 C29 H31 109.4 . .
N3 C29 H32 109.4 . .
P3 C29 H32 109.4 . .
H31 C29 H32 108.0 . .
O15 C30 O14 125.1(3) . .
O15 C30 C31 118.3(3) . .
O14 C30 C31 116.5(3) . .
N3 C31 C30 112.3(3) . .
N3 C31 H33 109.1 . .
C30 C31 H33 109.1 . .
N3 C31 H34 109.1 . .
C30 C31 H34 109.1 . .
H33 C31 H34 107.9 . .
N3 C32 C33 116.4(3) . .
N3 C32 H35 108.2 . .
C33 C32 H35 108.2 . .
N3 C32 H36 108.2 . .
C33 C32 H36 108.2 . .
H35 C32 H36 107.3 . .
C34 C33 C42 119.8(4) . .
C34 C33 C32 118.6(4) . .
C42 C33 C32 121.6(3) . .
C33 C34 C35 121.3(5) . .
C33 C34 H37 119.3 . .
C35 C34 H37 119.3 . .
C36 C35 C34 119.0(5) . .
C36 C35 H38 120.5 . .
C34 C35 H38 120.5 . .
C35 C36 C37 122.2(5) . .
C35 C36 H39 118.9 . .
C37 C36 H39 118.9 . .
C36 C37 C42 118.7(5) . .
C36 C37 C38 122.3(5) . .
C42 C37 C38 119.0(5) . .
C39 C38 C37 120.4(5) . .
C39 C38 H40 119.8 . .
C37 C38 H40 119.8 . .
C38 C39 C40 120.9(5) . .
C38 C39 H41 119.6 . .
C40 C39 H41 119.6 . .
C41 C40 C39 120.2(6) . .
C41 C40 H42 119.9 . .
C39 C40 H42 119.9 . .
C40 C41 C42 122.2(5) . .
C40 C41 H43 118.9 . .
C42 C41 H43 118.9 . .
C41 C42 C37 117.3(4) . .
C41 C42 C33 123.8(4) . .
C37 C42 C33 118.9(4) . .
C44 C43 N4 109.8(11) . .
C44 C43 H44 109.7 . .
N4 C43 H44 109.7 . .
C44 C43 H45 109.7 . .
N4 C43 H45 109.7 . .
H44 C43 H45 108.2 . .
C43 C44 H46 109.5 . .
C43 C44 H47 109.5 . .
H46 C44 H47 109.5 . .
C43 C44 H48 109.5 . .
H46 C44 H48 109.5 . .
H47 C44 H48 109.5 . .
N4 C45 C46 105.3(7) . .
N4 C45 H49 110.7 . .
C46 C45 H49 110.7 . .
N4 C45 H50 110.7 . .
C46 C45 H50 110.7 . .
H49 C45 H50 108.8 . .
C45 C46 H51 109.5 . .
C45 C46 H52 109.5 . .
H51 C46 H52 109.5 . .
C45 C46 H53 109.5 . .
H51 C46 H53 109.5 . .
H52 C46 H53 109.5 . .
C48 C47 N4 119.0(7) . .
C48 C47 H54 107.6 . .
N4 C47 H54 107.6 . .
C48 C47 H55 107.6 . .
N4 C47 H55 107.6 . .
H54 C47 H55 107.0 . .
C47 C48 H56 109.5 . .
C47 C48 H57 109.5 . .
H56 C48 H57 109.5 . .
C47 C48 H58 109.5 . .
H56 C48 H58 109.5 . .
H57 C48 H58 109.5 . .
N5 C49 C50 114.7(5) . .
N5 C49 H59 108.6 . .
C50 C49 H59 108.6 . .
N5 C49 H80 108.6 . .
C50 C49 H80 108.6 . .
H59 C49 H80 107.6 . .
C49 C50 H61 109.5 . .
C49 C50 H62 109.5 . .
H61 C50 H62 109.5 . .
C49 C50 H63 109.5 . .
H61 C50 H63 109.5 . .
H62 C50 H63 109.5 . .
C52 C51 N5 113.6(4) . .
C52 C51 H64 108.8 . .
N5 C51 H64 108.8 . .
C52 C51 H65 108.8 . .
N5 C51 H65 108.8 . .
H64 C51 H65 107.7 . .
C51 C52 H66 109.5 . .
C51 C52 H67 109.5 . .
H66 C52 H67 109.5 . .
C51 C52 H68 109.5 . .
H66 C52 H68 109.5 . .
H67 C52 H68 109.5 . .
N5 C53 C54 111.8(5) . .
N5 C53 H69 109.3 . .
C54 C53 H69 109.3 . .
N5 C53 H70 109.3 . .
C54 C53 H70 109.3 . .
H69 C53 H70 107.9 . .
C53 C54 H71 109.5 . .
C53 C54 H72 109.5 . .
H71 C54 H72 109.5 . .
C53 C54 H73 109.5 . .
H71 C54 H73 109.5 . .
H72 C54 H73 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 2.110(2) .
Zn1 O6 2.110(2) 3_656
Zn1 O11 2.117(2) 3_656
Zn1 O11 2.117(2) .
Zn1 O1 2.125(2) 3_656
Zn1 O1 2.125(2) .
Zn2 O2 1.946(2) 3_656
Zn2 O8 1.963(2) 3_656
Zn2 O14 2.095(2) .
Zn2 O11 2.1568(19) .
Zn2 N3 2.178(3) .
Zn3 O7 1.958(2) .
Zn3 O12 1.960(2) .
Zn3 O4 2.040(3) .
Zn3 N1 2.184(3) .
Zn3 O1 2.200(2) .
Zn4 O3 1.944(2) 3_656
Zn4 O13 1.946(2) .
Zn4 O9 2.088(2) .
Zn4 N2 2.159(2) .
Zn4 O6 2.182(2) .
P1 O3 1.514(2) .
P1 O2 1.522(2) .
P1 O1 1.533(2) .
P1 C1 1.820(3) .
P2 O8 1.516(3) .
P2 O7 1.518(2) .
P2 O6 1.538(2) .
P2 C15 1.819(3) .
P3 O12 1.510(2) .
P3 O13 1.519(2) .
P3 O11 1.536(2) .
P3 C29 1.816(3) .
O2 Zn2 1.946(2) 3_656
O3 Zn4 1.944(2) 3_656
O4 C2 1.276(5) .
O5 C2 1.222(4) .
O8 Zn2 1.963(2) 3_656
O9 C16 1.270(4) .
O10 C16 1.234(4) .
O14 C30 1.283(4) .
O15 C30 1.220(4) .
O16 H1 0.8505 .
O16 H2 0.8511 .
N1 C3 1.472(4) .
N1 C1 1.486(4) .
N1 C4 1.497(4) .
N2 C17 1.483(4) .
N2 C15 1.493(4) .
N2 C18 1.506(4) .
N3 C31 1.473(4) .
N3 C29 1.487(4) .
N3 C32 1.506(4) .
N4 C45 1.451(7) .
N4 C47 1.515(6) .
N4 C43 1.528(8) .
N4 H3 0.9100 .
N5 C49 1.476(6) .
N5 C53 1.496(6) .
N5 C51 1.525(6) .
N5 H4 0.9100 .
C1 H5 0.9700 .
C1 H6 0.9700 .
C2 C3 1.524(5) .
C3 H7 0.9700 .
C3 H8 0.9700 .
C4 C5 1.516(4) .
C4 H9 0.9700 .
C4 H10 0.9700 .
C5 C6 1.377(6) .
C5 C14 1.421(5) .
C6 C7 1.423(6) .
C6 H11 0.9300 .
C7 C8 1.340(8) .
C7 H12 0.9300 .
C8 C9 1.398(8) .
C8 H13 0.9300 .
C9 C10 1.400(8) .
C9 C14 1.452(6) .
C10 C11 1.371(11) .
C10 H14 0.9300 .
C11 C12 1.383(11) .
C11 H15 0.9300 .
C12 C13 1.363(6) .
C12 H16 0.9300 .
C13 C14 1.401(7) .
C13 H17 0.9300 .
C15 H18 0.9700 .
C15 H19 0.9700 .
C16 C17 1.515(5) .
C17 H20 0.9700 .
C17 H21 0.9700 .
C18 C19 1.513(4) .
C18 H22 0.9700 .
C18 H23 0.9700 .
C19 C20 1.353(5) .
C19 C28 1.435(5) .
C20 C21 1.412(5) .
C20 H24 0.9300 .
C21 C22 1.336(7) .
C21 H25 0.9300 .
C22 C23 1.410(7) .
C22 H26 0.9300 .
C23 C24 1.404(7) .
C23 C28 1.424(5) .
C24 C25 1.362(8) .
C24 H27 0.9300 .
C25 C26 1.413(8) .
C25 H28 0.9300 .
C26 C27 1.367(6) .
C26 H29 0.9300 .
C27 C28 1.411(5) .
C27 H30 0.9300 .
C29 H31 0.9700 .
C29 H32 0.9700 .
C30 C31 1.519(5) .
C31 H33 0.9700 .
C31 H34 0.9700 .
C32 C33 1.532(5) .
C32 H35 0.9700 .
C32 H36 0.9700 .
C33 C34 1.365(6) .
C33 C42 1.426(5) .
C34 C35 1.406(7) .
C34 H37 0.9300 .
C35 C36 1.371(9) .
C35 H38 0.9300 .
C36 C37 1.390(8) .
C36 H39 0.9300 .
C37 C42 1.422(6) .
C37 C38 1.447(8) .
C38 C39 1.359(9) .
C38 H40 0.9300 .
C39 C40 1.387(9) .
C39 H41 0.9300 .
C40 C41 1.369(5) .
C40 H42 0.9300 .
C41 C42 1.420(6) .
C41 H43 0.9300 .
C43 C44 1.475(9) .
C43 H44 0.9700 .
C43 H45 0.9700 .
C44 H46 0.9600 .
C44 H47 0.9600 .
C44 H48 0.9600 .
C45 C46 1.556(8) .
C45 H49 0.9700 .
C45 H50 0.9700 .
C46 H51 0.9600 .
C46 H52 0.9600 .
C46 H53 0.9600 .
C47 C48 1.498(8) .
C47 H54 0.9700 .
C47 H55 0.9700 .
C48 H56 0.9600 .
C48 H57 0.9600 .
C48 H58 0.9600 .
C49 C50 1.517(8) .
C49 H59 0.9700 .
C49 H80 0.9700 .
C50 H61 0.9600 .
C50 H62 0.9600 .
C50 H63 0.9600 .
C51 C52 1.476(7) .
C51 H64 0.9700 .
C51 H65 0.9700 .
C52 H66 0.9600 .
C52 H67 0.9600 .
C52 H68 0.9600 .
C53 C54 1.547(9) .
C53 H69 0.9700 .
C53 H70 0.9700 .
C54 H71 0.9600 .
C54 H72 0.9600 .
C54 H73 0.9600 .
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
N4 H3 O10 0.91 1.99 2.868(5) 160.5 2_556
N5 H4 O14 0.91 1.88 2.784(4) 171.9 1_455
