#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:38:21 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211148.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_7211148
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                 102.839(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8046(10)
_cell_length_b                   18.7688(10)
_cell_length_c                   20.6949(12)
_cell_measurement_reflns_used    11565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      2.2922
_cell_volume                     5985.3(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Mercury70 (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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46114
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13700
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0632
_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)+(0.0625P)²+8.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                10251
_reflns_number_total             13700
_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               7211148
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 0.03156(16) Uani 1 2 d S
Zn2 Zn 0.63107(3) -0.10126(3) 0.63636(2) 0.03509(13) Uani 1 1 d .
Zn3 Zn 0.42541(3) 0.15729(3) 0.57765(3) 0.03904(14) Uani 1 1 d .
Zn4 Zn 0.34425(3) -0.07071(3) 0.59205(3) 0.03799(14) Uani 1 1 d .
P1 P 0.52418(7) 0.16664(6) 0.46213(6) 0.0350(2) Uani 1 1 d .
P2 P 0.30084(7) 0.05391(6) 0.48762(6) 0.0350(3) Uani 1 1 d .
P3 P 0.50132(8) 0.01848(6) 0.65676(5) 0.0354(3) Uani 1 1 d .
O1 O 0.50064(19) 0.11271(15) 0.51066(14) 0.0348(6) Uani 1 1 d .
O2 O 0.4511(2) 0.17602(16) 0.40087(15) 0.0425(7) Uani 1 1 d .
O3 O 0.6118(2) 0.15357(16) 0.44619(17) 0.0449(8) Uani 1 1 d .
O4 O 0.3862(3) 0.2268(2) 0.64088(18) 0.0596(10) Uani 1 1 d .
O5 O 0.4218(3) 0.3295(3) 0.6930(2) 0.0816(14) Uani 1 1 d .
O6 O 0.37274(18) -0.00046(15) 0.51594(14) 0.0338(6) Uani 1 1 d .
O7 O 0.3133(2) 0.12387(16) 0.52537(17) 0.0447(8) Uani 1 1 d .
O8 O 0.2872(2) 0.06344(18) 0.41318(15) 0.0454(8) Uani 1 1 d .
O9 O 0.2752(2) -0.1335(2) 0.64524(19) 0.0559(9) Uani 1 1 d .
O10 O 0.1457(3) -0.1831(2) 0.6355(2) 0.0655(11) Uani 1 1 d .
O11 O 0.54155(18) -0.01485(15) 0.60306(13) 0.0338(6) Uani 1 1 d .
O12 O 0.4893(2) 0.09816(17) 0.65019(16) 0.0476(8) Uani 1 1 d .
O13 O 0.4206(2) -0.02107(18) 0.66526(15) 0.0434(8) Uani 1 1 d .
O14 O 0.7313(2) -0.15960(18) 0.69707(15) 0.0458(8) Uani 1 1 d .
O15 O 0.8330(2) -0.1472(2) 0.7896(2) 0.0687(12) Uani 1 1 d .
O16 O 0.3055(4) -0.0989(3) 0.3884(3) 0.115(2) Uani 1 1 d .
H1 H 0.3567 -0.0986 0.3817 0.138 Uiso 1 1 d R
H2 H 0.2848 -0.0569 0.3847 0.138 Uiso 1 1 d R
N1 N 0.4632(2) 0.25906(19) 0.54220(17) 0.0366(8) Uani 1 1 d .
N2 N 0.2168(2) -0.02309(19) 0.56621(17) 0.0343(8) Uani 1 1 d .
N3 N 0.6218(2) -0.06768(18) 0.73451(17) 0.0341(8) Uani 1 1 d .
N4 N 0.2248(6) 0.2352(5) 0.7741(4) 0.146(3) Uani 1 1 d DU
H3 H 0.2629 0.2691 0.7942 0.175 Uiso 1 1 calc R
N5 N -0.1431(3) -0.2510(3) 0.6695(2) 0.0655(13) Uani 1 1 d .
H4 H -0.1835 -0.2185 0.6754 0.079 Uiso 1 1 calc R
C1 C 0.5370(3) 0.2490(2) 0.5096(2) 0.0397(10) Uani 1 1 d .
H5 H 0.5909 0.2475 0.5429 0.048 Uiso 1 1 calc R
H6 H 0.5398 0.2889 0.4804 0.048 Uiso 1 1 calc R
C2 C 0.4263(4) 0.2859(3) 0.6493(2) 0.0538(13) Uani 1 1 d .
C3 C 0.4851(3) 0.3032(3) 0.6025(2) 0.0482(12) Uani 1 1 d .
H7 H 0.4791 0.3531 0.5904 0.058 Uiso 1 1 calc R
H8 H 0.5450 0.2948 0.6249 0.058 Uiso 1 1 calc R
C4 C 0.3832(3) 0.2866(2) 0.4958(2) 0.0439(11) Uani 1 1 d .
H9 H 0.3373 0.2897 0.5199 0.053 Uiso 1 1 calc R
H10 H 0.3652 0.2518 0.4608 0.053 Uiso 1 1 calc R
C5 C 0.3903(3) 0.3584(3) 0.4637(3) 0.0481(12) Uani 1 1 d .
C6 C 0.4192(4) 0.3594(4) 0.4063(3) 0.0690(17) Uani 1 1 d .
H11 H 0.4337 0.3167 0.3888 0.083 Uiso 1 1 calc R
C7 C 0.4276(6) 0.4233(5) 0.3728(4) 0.099(3) Uani 1 1 d .
H12 H 0.4495 0.4223 0.3346 0.119 Uiso 1 1 calc R
C8 C 0.4045(5) 0.4854(4) 0.3952(5) 0.099(3) Uani 1 1 d .
H13 H 0.4106 0.5272 0.3726 0.119 Uiso 1 1 calc R
C9 C 0.3713(5) 0.4883(3) 0.4525(4) 0.082(2) Uani 1 1 d .
C10 C 0.3439(7) 0.5517(4) 0.4762(7) 0.130(4) Uani 1 1 d .
H14 H 0.3478 0.5937 0.4532 0.156 Uiso 1 1 calc R
C11 C 0.3118(9) 0.5542(6) 0.5314(7) 0.161(6) Uani 1 1 d .
H15 H 0.2938 0.5974 0.5459 0.193 Uiso 1 1 calc R
C12 C 0.3057(7) 0.4926(5) 0.5663(5) 0.136(4) Uani 1 1 d .
H16 H 0.2843 0.4947 0.6046 0.163 Uiso 1 1 calc R
C13 C 0.3308(5) 0.4287(4) 0.5455(4) 0.084(2) Uani 1 1 d .
H17 H 0.3255 0.3878 0.5696 0.101 Uiso 1 1 calc R
C14 C 0.3639(4) 0.4234(3) 0.4888(3) 0.0643(16) Uani 1 1 d .
C15 C 0.2034(3) 0.0097(2) 0.4997(2) 0.0371(10) Uani 1 1 d .
H18 H 0.1565 0.0440 0.4943 0.045 Uiso 1 1 calc R
H19 H 0.1867 -0.0269 0.4662 0.045 Uiso 1 1 calc R
C16 C 0.1943(3) -0.1370(3) 0.6206(2) 0.0458(11) Uani 1 1 d .
C17 C 0.1555(3) -0.0825(2) 0.5685(2) 0.0414(10) Uani 1 1 d .
H20 H 0.1406 -0.1055 0.5255 0.050 Uiso 1 1 calc R
H21 H 0.1026 -0.0636 0.5783 0.050 Uiso 1 1 calc R
C18 C 0.2169(3) 0.0299(3) 0.6203(2) 0.0396(10) Uani 1 1 d .
H22 H 0.2640 0.0632 0.6209 0.048 Uiso 1 1 calc R
H23 H 0.2295 0.0047 0.6622 0.048 Uiso 1 1 calc R
C19 C 0.1344(3) 0.0721(2) 0.6158(2) 0.0403(10) Uani 1 1 d .
C20 C 0.1240(4) 0.1330(3) 0.5785(3) 0.0569(14) Uani 1 1 d .
H24 H 0.1685 0.1479 0.5589 0.068 Uiso 1 1 calc R
C21 C 0.0465(5) 0.1737(3) 0.5691(3) 0.0723(18) Uani 1 1 d .
H25 H 0.0402 0.2146 0.5432 0.087 Uiso 1 1 calc R
C22 C -0.0168(4) 0.1529(4) 0.5975(3) 0.0721(19) Uani 1 1 d .
H26 H -0.0680 0.1791 0.5898 0.087 Uiso 1 1 calc R
C23 C -0.0091(4) 0.0925(3) 0.6389(3) 0.0579(14) Uani 1 1 d .
C24 C -0.0760(4) 0.0714(5) 0.6702(4) 0.086(2) Uani 1 1 d .
H27 H -0.1278 0.0968 0.6621 0.103 Uiso 1 1 calc R
C25 C -0.0657(5) 0.0149(5) 0.7116(4) 0.092(3) Uani 1 1 d .
H28 H -0.1110 0.0014 0.7310 0.110 Uiso 1 1 calc R
C26 C 0.0120(5) -0.0237(4) 0.7257(4) 0.083(2) Uani 1 1 d .
H29 H 0.0193 -0.0611 0.7559 0.100 Uiso 1 1 calc R
C27 C 0.0774(4) -0.0060(3) 0.6946(3) 0.0607(15) Uani 1 1 d .
H30 H 0.1286 -0.0322 0.7035 0.073 Uiso 1 1 calc R
C28 C 0.0682(3) 0.0515(3) 0.6494(2) 0.0475(12) Uani 1 1 d .
C29 C 0.5854(3) 0.0057(2) 0.7316(2) 0.0370(10) Uani 1 1 d .
H31 H 0.6315 0.0401 0.7326 0.044 Uiso 1 1 calc R
H32 H 0.5612 0.0139 0.7701 0.044 Uiso 1 1 calc R
C30 C 0.7641(3) -0.1307(3) 0.7534(2) 0.0442(11) Uani 1 1 d .
C31 C 0.7117(3) -0.0703(2) 0.7743(2) 0.0401(10) Uani 1 1 d .
H33 H 0.7104 -0.0762 0.8206 0.048 Uiso 1 1 calc R
H34 H 0.7401 -0.0253 0.7697 0.048 Uiso 1 1 calc R
C32 C 0.5640(3) -0.1216(3) 0.7566(2) 0.0400(10) Uani 1 1 d .
H35 H 0.5868 -0.1687 0.7512 0.048 Uiso 1 1 calc R
H36 H 0.5070 -0.1186 0.7271 0.048 Uiso 1 1 calc R
C33 C 0.5529(3) -0.1149(3) 0.8276(2) 0.0461(11) Uani 1 1 d .
C34 C 0.4899(4) -0.0706(3) 0.8396(3) 0.0691(17) Uani 1 1 d .
H37 H 0.4556 -0.0453 0.8048 0.083 Uiso 1 1 calc R
C35 C 0.4760(6) -0.0625(5) 0.9041(5) 0.096(3) Uani 1 1 d .
H38 H 0.4330 -0.0321 0.9120 0.115 Uiso 1 1 calc R
C36 C 0.5267(6) -0.1001(5) 0.9549(4) 0.096(3) Uani 1 1 d .
H39 H 0.5183 -0.0935 0.9975 0.116 Uiso 1 1 calc R
C37 C 0.5906(5) -0.1478(4) 0.9455(3) 0.0721(19) Uani 1 1 d .
C38 C 0.6411(6) -0.1898(5) 0.9982(3) 0.095(3) Uani 1 1 d .
H40 H 0.6313 -0.1859 1.0407 0.114 Uiso 1 1 calc R
C39 C 0.7035(6) -0.2355(5) 0.9867(4) 0.095(3) Uani 1 1 d U
H41 H 0.7367 -0.2616 1.0214 0.115 Uiso 1 1 calc R
C40 C 0.7168(4) -0.2427(4) 0.9240(4) 0.079(2) Uani 1 1 d .
H42 H 0.7589 -0.2744 0.9166 0.095 Uiso 1 1 calc R
C41 C 0.6702(3) -0.2047(3) 0.8717(3) 0.0602(15) Uani 1 1 d .
H43 H 0.6812 -0.2109 0.8297 0.072 Uiso 1 1 calc R
C42 C 0.6051(4) -0.1556(3) 0.8808(3) 0.0539(14) Uani 1 1 d .
C43 C 0.1822(11) 0.2017(10) 0.8275(7) 0.266(7) Uani 1 1 d DU
H44 H 0.2022 0.1530 0.8362 0.320 Uiso 1 1 calc R
H45 H 0.1985 0.2285 0.8685 0.320 Uiso 1 1 calc R
C44 C 0.0854(12) 0.2027(13) 0.8032(11) 0.339(12) Uani 1 1 d DU
H46 H 0.0586 0.1833 0.8367 0.508 Uiso 1 1 calc R
H47 H 0.0694 0.1745 0.7637 0.508 Uiso 1 1 calc R
H48 H 0.0661 0.2509 0.7938 0.508 Uiso 1 1 calc R
C45 C 0.1602(8) 0.2701(7) 0.7222(6) 0.208(6) Uani 1 1 d DU
H49 H 0.1188 0.2965 0.7412 0.250 Uiso 1 1 calc R
H50 H 0.1290 0.2353 0.6912 0.250 Uiso 1 1 calc R
C46 C 0.2124(7) 0.3203(7) 0.6878(6) 0.163(5) Uani 1 1 d DU
H51 H 0.1737 0.3452 0.6527 0.245 Uiso 1 1 calc R
H52 H 0.2533 0.2933 0.6698 0.245 Uiso 1 1 calc R
H53 H 0.2430 0.3541 0.7193 0.245 Uiso 1 1 calc R
C47 C 0.2757(8) 0.1779(7) 0.7502(6) 0.177(5) Uani 1 1 d DU
H54 H 0.2344 0.1412 0.7309 0.213 Uiso 1 1 calc R
H55 H 0.2976 0.1982 0.7140 0.213 Uiso 1 1 calc R
C48 C 0.3503(9) 0.1405(8) 0.7940(7) 0.200(6) Uani 1 1 d DU
H56 H 0.3734 0.1056 0.7687 0.300 Uiso 1 1 calc R
H57 H 0.3308 0.1173 0.8295 0.300 Uiso 1 1 calc R
H58 H 0.3946 0.1745 0.8121 0.300 Uiso 1 1 calc R
C49 C -0.1815(5) -0.2879(5) 0.6068(4) 0.093(2) Uani 1 1 d .
H59 H -0.1965 -0.2527 0.5718 0.111 Uiso 1 1 calc R
H80 H -0.2349 -0.3109 0.6114 0.111 Uiso 1 1 calc R
C50 C -0.1234(8) -0.3430(7) 0.5863(6) 0.177(6) Uani 1 1 d .
H61 H -0.1526 -0.3644 0.5453 0.266 Uiso 1 1 calc R
H62 H -0.1096 -0.3791 0.6199 0.266 Uiso 1 1 calc R
H63 H -0.0708 -0.3207 0.5806 0.266 Uiso 1 1 calc R
C51 C -0.0625(4) -0.2082(4) 0.6668(4) 0.086(2) Uani 1 1 d .
H64 H -0.0422 -0.1842 0.7090 0.103 Uiso 1 1 calc R
H65 H -0.0171 -0.2405 0.6604 0.103 Uiso 1 1 calc R
C52 C -0.0781(5) -0.1544(4) 0.6129(4) 0.093(2) Uani 1 1 d .
H66 H -0.0253 -0.1290 0.6133 0.139 Uiso 1 1 calc R
H67 H -0.1220 -0.1216 0.6196 0.139 Uiso 1 1 calc R
H68 H -0.0972 -0.1779 0.5710 0.139 Uiso 1 1 calc R
C53 C -0.1281(7) -0.2978(4) 0.7294(4) 0.108(3) Uani 1 1 d .
H69 H -0.1036 -0.2699 0.7686 0.129 Uiso 1 1 calc R
H70 H -0.0870 -0.3350 0.7253 0.129 Uiso 1 1 calc R
C54 C -0.2149(7) -0.3320(5) 0.7371(5) 0.127(3) Uani 1 1 d U
H71 H -0.2558 -0.2951 0.7405 0.190 Uiso 1 1 calc R
H72 H -0.2047 -0.3608 0.7764 0.190 Uiso 1 1 calc R
H73 H -0.2378 -0.3612 0.6991 0.190 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
O11 Zn1 O11 180.000(1) 3_656 .
O11 Zn1 O6 93.75(11) 3_656 .
O11 Zn1 O6 86.25(11) . .
O11 Zn1 O6 86.25(11) 3_656 3_656
O11 Zn1 O6 93.75(11) . 3_656
O6 Zn1 O6 180.0 . 3_656
O11 Zn1 O1 88.09(11) 3_656 .
O11 Zn1 O1 91.91(11) . .
O6 Zn1 O1 88.31(11) . .
O6 Zn1 O1 91.69(11) 3_656 .
O11 Zn1 O1 91.91(11) 3_656 3_656
O11 Zn1 O1 88.09(11) . 3_656
O6 Zn1 O1 91.69(11) . 3_656
O6 Zn1 O1 88.31(11) 3_656 3_656
O1 Zn1 O1 180.00(16) . 3_656
O2 Zn2 O8 120.95(14) 3_656 3_656
O2 Zn2 O14 102.08(13) 3_656 .
O8 Zn2 O14 90.27(13) 3_656 .
O2 Zn2 O11 94.73(12) 3_656 .
O8 Zn2 O11 91.27(12) 3_656 .
O14 Zn2 O11 159.37(12) . .
O2 Zn2 N3 113.72(14) 3_656 .
O8 Zn2 N3 125.32(14) 3_656 .
O14 Zn2 N3 77.86(13) . .
O11 Zn2 N3 84.52(12) . .
O12 Zn3 O7 119.37(14) . .
O12 Zn3 O4 92.83(14) . .
O7 Zn3 O4 101.09(15) . .
O12 Zn3 N1 128.50(14) . .
O7 Zn3 N1 112.11(13) . .
O4 Zn3 N1 78.47(15) . .
O12 Zn3 O1 90.50(12) . .
O7 Zn3 O1 94.56(12) . .
O4 Zn3 O1 159.81(15) . .
N1 Zn3 O1 83.88(12) . .
O3 Zn4 O13 118.90(14) 3_656 .
O3 Zn4 O9 92.25(14) 3_656 .
O13 Zn4 O9 99.57(15) . .
O3 Zn4 N2 128.97(14) 3_656 .
O13 Zn4 N2 112.12(14) . .
O9 Zn4 N2 78.20(13) . .
O3 Zn4 O6 92.28(12) 3_656 .
O13 Zn4 O6 94.64(12) . .
O9 Zn4 O6 160.67(13) . .
N2 Zn4 O6 84.35(12) . .
O3 P1 O2 113.5(2) . .
O3 P1 O1 113.82(18) . .
O2 P1 O1 111.91(18) . .
O3 P1 C1 105.0(2) . .
O2 P1 C1 108.91(19) . .
O1 P1 C1 102.84(19) . .
O8 P2 O7 113.2(2) . .
O8 P2 O6 112.94(18) . .
O7 P2 O6 112.09(18) . .
O8 P2 C15 105.09(19) . .
O7 P2 C15 110.0(2) . .
O6 P2 C15 102.77(18) . .
O12 P3 O13 113.7(2) . .
O12 P3 O11 113.80(18) . .
O13 P3 O11 112.28(18) . .
O12 P3 C29 105.11(19) . .
O13 P3 C29 108.1(2) . .
O11 P3 C29 102.81(19) . .
P1 O1 Zn1 125.92(17) . .
P1 O1 Zn3 114.19(16) . .
Zn1 O1 Zn3 117.15(13) . .
P1 O2 Zn2 124.10(18) . 3_656
P1 O3 Zn4 130.3(2) . 3_656
C2 O4 Zn3 115.7(4) . .
P2 O6 Zn1 125.82(16) . .
P2 O6 Zn4 114.98(16) . .
Zn1 O6 Zn4 118.26(12) . .
P2 O7 Zn3 123.95(19) . .
P2 O8 Zn2 127.9(2) . 3_656
C16 O9 Zn4 114.6(3) . .
P3 O11 Zn1 126.49(16) . .
P3 O11 Zn2 115.03(15) . .
Zn1 O11 Zn2 117.18(13) . .
P3 O12 Zn3 131.6(2) . .
P3 O13 Zn4 122.26(19) . .
C30 O14 Zn2 114.9(3) . .
H1 O16 H2 110.0 . .
C3 N1 C1 113.4(4) . .
C3 N1 C4 110.8(3) . .
C1 N1 C4 112.9(4) . .
C3 N1 Zn3 103.8(3) . .
C1 N1 Zn3 110.1(3) . .
C4 N1 Zn3 105.3(3) . .
C15 N2 C17 112.5(3) . .
C15 N2 C18 113.3(4) . .
C17 N2 C18 111.6(3) . .
C15 N2 Zn4 109.6(2) . .
C17 N2 Zn4 105.1(3) . .
C18 N2 Zn4 104.1(2) . .
C31 N3 C29 111.6(3) . .
C31 N3 C32 112.6(3) . .
C29 N3 C32 112.4(3) . .
C31 N3 Zn2 104.8(3) . .
C29 N3 Zn2 109.8(2) . .
C32 N3 Zn2 105.2(3) . .
C45 N4 C47 114.7(9) . .
C45 N4 C43 111.2(9) . .
C47 N4 C43 107.2(9) . .
C45 N4 H3 107.8 . .
C47 N4 H3 107.8 . .
C43 N4 H3 107.8 . .
C49 N5 C53 114.3(6) . .
C49 N5 C51 113.7(6) . .
C53 N5 C51 111.2(6) . .
C49 N5 H4 105.6 . .
C53 N5 H4 105.6 . .
C51 N5 H4 105.6 . .
N1 C1 P1 110.5(3) . .
N1 C1 H5 109.6 . .
P1 C1 H5 109.6 . .
N1 C1 H6 109.6 . .
P1 C1 H6 109.6 . .
H5 C1 H6 108.1 . .
O5 C2 O4 124.9(6) . .
O5 C2 C3 117.9(6) . .
O4 C2 C3 117.1(4) . .
N1 C3 C2 111.0(4) . .
N1 C3 H7 109.4 . .
C2 C3 H7 109.4 . .
N1 C3 H8 109.4 . .
C2 C3 H8 109.4 . .
H7 C3 H8 108.0 . .
N1 C4 C5 116.9(4) . .
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 119.1(5) . .
C6 C5 C4 117.8(5) . .
C14 C5 C4 123.0(5) . .
C5 C6 C7 122.0(7) . .
C5 C6 H11 119.0 . .
C7 C6 H11 119.0 . .
C8 C7 C6 120.6(8) . .
C8 C7 H12 119.7 . .
C6 C7 H12 119.7 . .
C7 C8 C9 120.8(7) . .
C7 C8 H13 119.6 . .
C9 C8 H13 119.6 . .
C10 C9 C8 122.4(8) . .
C10 C9 C14 118.0(9) . .
C8 C9 C14 119.5(7) . .
C11 C10 C9 122.2(10) . .
C11 C10 H14 118.9 . .
C9 C10 H14 118.9 . .
C10 C11 C12 119.8(9) . .
C10 C11 H15 120.1 . .
C12 C11 H15 120.1 . .
C13 C12 C11 121.0(11) . .
C13 C12 H16 119.5 . .
C11 C12 H16 119.5 . .
C12 C13 C14 121.4(8) . .
C12 C13 H17 119.3 . .
C14 C13 H17 119.3 . .
C13 C14 C5 124.4(6) . .
C13 C14 C9 117.7(6) . .
C5 C14 C9 117.9(6) . .
N2 C15 P2 111.6(3) . .
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 124.0(5) . .
O10 C16 C17 118.2(5) . .
O9 C16 C17 117.7(4) . .
N2 C17 C16 111.5(4) . .
N2 C17 H20 109.3 . .
C16 C17 H20 109.3 . .
N2 C17 H21 109.3 . .
C16 C17 H21 109.3 . .
H20 C17 H21 108.0 . .
N2 C18 C19 116.5(4) . .
N2 C18 H22 108.2 . .
C19 C18 H22 108.2 . .
N2 C18 H23 108.2 . .
C19 C18 H23 108.2 . .
H22 C18 H23 107.3 . .
C20 C19 C28 119.4(5) . .
C20 C19 C18 117.8(5) . .
C28 C19 C18 122.8(4) . .
C19 C20 C21 121.2(6) . .
C19 C20 H24 119.4 . .
C21 C20 H24 119.4 . .
C22 C21 C20 119.6(6) . .
C22 C21 H25 120.2 . .
C20 C21 H25 120.2 . .
C21 C22 C23 122.3(5) . .
C21 C22 H26 118.9 . .
C23 C22 H26 118.9 . .
C22 C23 C24 122.1(6) . .
C22 C23 C28 118.9(5) . .
C24 C23 C28 119.0(6) . .
C25 C24 C23 120.9(7) . .
C25 C24 H27 119.5 . .
C23 C24 H27 119.5 . .
C24 C25 C26 121.0(7) . .
C24 C25 H28 119.5 . .
C26 C25 H28 119.5 . .
C27 C26 C25 119.6(7) . .
C27 C26 H29 120.2 . .
C25 C26 H29 120.2 . .
C26 C27 C28 121.2(6) . .
C26 C27 H30 119.4 . .
C28 C27 H30 119.4 . .
C27 C28 C23 118.2(5) . .
C27 C28 C19 123.3(5) . .
C23 C28 C19 118.4(5) . .
N3 C29 P3 111.0(3) . .
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 125.0(5) . .
O15 C30 C31 119.0(5) . .
O14 C30 C31 115.9(4) . .
N3 C31 C30 112.6(4) . .
N3 C31 H33 109.1 . .
C30 C31 H33 109.1 . .
N3 C31 H34 109.1 . .
C30 C31 H34 109.1 . .
H33 C31 H34 107.8 . .
N3 C32 C33 116.5(4) . .
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 120.2(5) . .
C34 C33 C32 118.2(5) . .
C42 C33 C32 121.6(5) . .
C33 C34 C35 120.9(7) . .
C33 C34 H37 119.6 . .
C35 C34 H37 119.6 . .
C36 C35 C34 119.0(7) . .
C36 C35 H38 120.5 . .
C34 C35 H38 120.5 . .
C35 C36 C37 122.9(7) . .
C35 C36 H39 118.5 . .
C37 C36 H39 118.5 . .
C36 C37 C42 118.1(6) . .
C36 C37 C38 123.0(7) . .
C42 C37 C38 118.9(7) . .
C39 C38 C37 120.9(7) . .
C39 C38 H40 119.6 . .
C37 C38 H40 119.6 . .
C38 C39 C40 119.7(7) . .
C38 C39 H41 120.1 . .
C40 C39 H41 120.1 . .
C41 C40 C39 122.0(8) . .
C41 C40 H42 119.0 . .
C39 C40 H42 119.0 . .
C40 C41 C42 120.7(6) . .
C40 C41 H43 119.6 . .
C42 C41 H43 119.6 . .
C37 C42 C41 117.7(6) . .
C37 C42 C33 118.9(6) . .
C41 C42 C33 123.4(5) . .
C44 C43 N4 109.2(14) . .
C44 C43 H44 109.8 . .
N4 C43 H44 109.8 . .
C44 C43 H45 109.8 . .
N4 C43 H45 109.8 . .
H44 C43 H45 108.3 . .
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 104.9(10) . .
N4 C45 H49 110.8 . .
C46 C45 H49 110.8 . .
N4 C45 H50 110.8 . .
C46 C45 H50 110.8 . .
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 123.2(11) . .
C48 C47 H54 106.5 . .
N4 C47 H54 106.5 . .
C48 C47 H55 106.5 . .
N4 C47 H55 106.5 . .
H54 C47 H55 106.5 . .
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 114.4(6) . .
N5 C49 H59 108.7 . .
C50 C49 H59 108.7 . .
N5 C49 H80 108.7 . .
C50 C49 H80 108.7 . .
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 112.7(6) . .
C52 C51 H64 109.1 . .
N5 C51 H64 109.1 . .
C52 C51 H65 109.1 . .
N5 C51 H65 109.1 . .
H64 C51 H65 107.8 . .
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 110.3(7) . .
N5 C53 H69 109.6 . .
C54 C53 H69 109.6 . .
N5 C53 H70 109.6 . .
C54 C53 H70 109.6 . .
H69 C53 H70 108.1 . .
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 O11 2.106(3) 3_656
Zn1 O11 2.106(3) .
Zn1 O6 2.109(3) .
Zn1 O6 2.109(3) 3_656
Zn1 O1 2.127(3) .
Zn1 O1 2.127(3) 3_656
Zn2 O2 1.951(3) 3_656
Zn2 O8 1.952(3) 3_656
Zn2 O14 2.099(3) .
Zn2 O11 2.162(3) .
Zn2 N3 2.163(4) .
Zn3 O12 1.957(3) .
Zn3 O7 1.962(3) .
Zn3 O4 2.040(4) .
Zn3 N1 2.177(4) .
Zn3 O1 2.184(3) .
Zn4 O3 1.942(3) 3_656
Zn4 O13 1.951(3) .
Zn4 O9 2.079(3) .
Zn4 N2 2.159(3) .
Zn4 O6 2.177(3) .
P1 O3 1.513(3) .
P1 O2 1.523(3) .
P1 O1 1.529(3) .
P1 C1 1.819(5) .
P2 O8 1.518(3) .
P2 O7 1.518(3) .
P2 O6 1.543(3) .
P2 C15 1.815(5) .
P3 O12 1.510(3) .
P3 O13 1.520(3) .
P3 O11 1.531(3) .
P3 C29 1.819(4) .
O2 Zn2 1.951(3) 3_656
O3 Zn4 1.942(3) 3_656
O4 C2 1.270(7) .
O5 C2 1.234(6) .
O8 Zn2 1.952(3) 3_656
O9 C16 1.269(6) .
O10 C16 1.242(6) .
O14 C30 1.286(6) .
O15 C30 1.217(5) .
O16 H1 0.8501 .
O16 H2 0.8502 .
N1 C3 1.473(6) .
N1 C1 1.484(6) .
N1 C4 1.501(5) .
N2 C15 1.480(5) .
N2 C17 1.485(6) .
N2 C18 1.496(6) .
N3 C31 1.476(5) .
N3 C29 1.488(5) .
N3 C32 1.501(6) .
N4 C45 1.462(8) .
N4 C47 1.493(8) .
N4 C43 1.549(9) .
N4 H3 0.9100 .
N5 C49 1.477(8) .
N5 C53 1.496(9) .
N5 C51 1.518(9) .
N5 H4 0.9100 .
C1 H5 0.9700 .
C1 H6 0.9700 .
C2 C3 1.519(8) .
C3 H7 0.9700 .
C3 H8 0.9700 .
C4 C5 1.516(7) .
C4 H9 0.9700 .
C4 H10 0.9700 .
C5 C6 1.364(8) .
C5 C14 1.424(8) .
C6 C7 1.406(9) .
C6 H11 0.9300 .
C7 C8 1.335(12) .
C7 H12 0.9300 .
C8 C9 1.401(12) .
C8 H13 0.9300 .
C9 C10 1.392(12) .
C9 C14 1.450(9) .
C10 C11 1.350(16) .
C10 H14 0.9300 .
C11 C12 1.377(16) .
C11 H15 0.9300 .
C12 C13 1.363(9) .
C12 H16 0.9300 .
C13 C14 1.390(10) .
C13 H17 0.9300 .
C15 H18 0.9700 .
C15 H19 0.9700 .
C16 C17 1.512(7) .
C17 H20 0.9700 .
C17 H21 0.9700 .
C18 C19 1.512(6) .
C18 H22 0.9700 .
C18 H23 0.9700 .
C19 C20 1.368(7) .
C19 C28 1.432(7) .
C20 C21 1.419(8) .
C20 H24 0.9300 .
C21 C22 1.326(9) .
C21 H25 0.9300 .
C22 C23 1.411(9) .
C22 H26 0.9300 .
C23 C24 1.412(9) .
C23 C28 1.420(7) .
C24 C25 1.350(11) .
C24 H27 0.9300 .
C25 C26 1.400(11) .
C25 H28 0.9300 .
C26 C27 1.373(8) .
C26 H29 0.9300 .
C27 C28 1.414(8) .
C27 H30 0.9300 .
C29 H31 0.9700 .
C29 H32 0.9700 .
C30 C31 1.522(7) .
C31 H33 0.9700 .
C31 H34 0.9700 .
C32 C33 1.524(6) .
C32 H35 0.9700 .
C32 H36 0.9700 .
C33 C34 1.362(8) .
C33 C42 1.440(7) .
C34 C35 1.407(10) .
C34 H37 0.9300 .
C35 C36 1.368(12) .
C35 H38 0.9300 .
C36 C37 1.396(11) .
C36 H39 0.9300 .
C37 C42 1.416(8) .
C37 C38 1.435(10) .
C38 C39 1.366(12) .
C38 H40 0.9300 .
C39 C40 1.367(11) .
C39 H41 0.9300 .
C40 C41 1.367(7) .
C40 H42 0.9300 .
C41 C42 1.424(8) .
C41 H43 0.9300 .
C43 C44 1.501(10) .
C43 H44 0.9700 .
C43 H45 0.9700 .
C44 H46 0.9600 .
C44 H47 0.9600 .
C44 H48 0.9600 .
C45 C46 1.530(9) .
C45 H49 0.9700 .
C45 H50 0.9700 .
C46 H51 0.9600 .
C46 H52 0.9600 .
C46 H53 0.9600 .
C47 C48 1.493(9) .
C47 H54 0.9700 .
C47 H55 0.9700 .
C48 H56 0.9600 .
C48 H57 0.9600 .
C48 H58 0.9600 .
C49 C50 1.506(11) .
C49 H59 0.9700 .
C49 H80 0.9700 .
C50 H61 0.9600 .
C50 H62 0.9600 .
C50 H63 0.9600 .
C51 C52 1.484(10) .
C51 H64 0.9700 .
C51 H65 0.9700 .
C52 H66 0.9600 .
C52 H67 0.9600 .
C52 H68 0.9600 .
C53 C54 1.553(13) .
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 2.02 2.887(9) 159.2 2_556
N5 H4 O14 0.91 1.87 2.776(6) 172.2 1_455
