#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002768.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_7002768
loop_
_publ_author_name
'Liu, Xun-Gao'
'Huang, Jian'
'Bao, Song-Song'
'Li, Yi-Zhi'
'Zheng, Li-Min'
_publ_section_title
;
 Homochiral zinc phosphonates with layered and open framework
 structures using polycarboxylate as second linkers
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9837
_journal_page_last               9842
_journal_paper_doi               10.1039/b914583d
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H32 N2 O16 P2 Zn3, H2 O'
_chemical_formula_sum            'C28 H34 N2 O17 P2 Zn3'
_chemical_formula_weight         928.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 124.494(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.1328(16)
_cell_length_b                   7.6264(9)
_cell_length_c                   17.631(2)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.31
_cell_volume                     3450.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9356
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6256
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0494
_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)+(0.07P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5569
_reflns_number_total             6256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914583d.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3450.1(6)
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C2 '
_cod_database_code               7002768
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
C1 C 0.2651(2) 0.3947(9) 0.6873(4) 0.0326(13) Uani 1 1 d . . .
H1A H 0.2629 0.4610 0.6382 0.039 Uiso 1 1 calc R . .
H1B H 0.2992 0.3399 0.7234 0.039 Uiso 1 1 calc R . .
C2 C 0.2179(2) 0.1599(8) 0.5650(4) 0.0319(13) Uani 1 1 d . . .
H2A H 0.2053 0.2431 0.5159 0.038 Uiso 1 1 d R . .
C3 C 0.1764(3) 0.0217(10) 0.5332(5) 0.0416(16) Uani 1 1 d . . .
H3A H 0.1714 -0.0391 0.4811 0.062 Uiso 1 1 calc R . .
H3B H 0.1443 0.0765 0.5161 0.062 Uiso 1 1 calc R . .
H3C H 0.1870 -0.0601 0.5822 0.062 Uiso 1 1 calc R . .
C4 C 0.26932(14) 0.0916(6) 0.5892(3) 0.0308(13) Uani 1 1 d G . .
C5 C 0.29845(16) -0.0220(6) 0.6631(3) 0.0430(17) Uani 1 1 d G . .
H5 H 0.2866 -0.0528 0.6993 0.052 Uiso 1 1 calc R . .
C6 C 0.34522(16) -0.0894(6) 0.6828(3) 0.0471(18) Uani 1 1 d G . .
H6 H 0.3647 -0.1654 0.7323 0.057 Uiso 1 1 calc R . .
C7 C 0.36286(13) -0.0434(6) 0.6286(3) 0.0431(17) Uani 1 1 d G . .
H7 H 0.3941 -0.0885 0.6418 0.052 Uiso 1 1 calc R . .
C8 C 0.33373(16) 0.0702(6) 0.5547(3) 0.0501(19) Uani 1 1 d G . .
H8 H 0.3455 0.1010 0.5185 0.060 Uiso 1 1 calc R . .
C9 C 0.28696(16) 0.1376(6) 0.5350(3) 0.0446(16) Uani 1 1 d G . .
H9 H 0.2675 0.2136 0.4855 0.054 Uiso 1 1 calc R . .
C10 C 0.1084(2) 0.1221(10) 0.8456(4) 0.0376(14) Uani 1 1 d . . .
H10A H 0.1050 0.0539 0.7960 0.045 Uiso 1 1 calc R . .
H10B H 0.0920 0.0576 0.8701 0.045 Uiso 1 1 calc R . .
C11 C 0.0269(2) 0.2865(10) 0.7276(5) 0.0411(16) Uani 1 1 d . . .
H11A H 0.0276 0.2378 0.6781 0.049 Uiso 1 1 d R . .
C12 C 0.0056(2) 0.4700(9) 0.6969(5) 0.0379(15) Uani 1 1 d . . .
H12A H -0.0295 0.4641 0.6430 0.057 Uiso 1 1 calc R . .
H12B H 0.0269 0.5338 0.6829 0.057 Uiso 1 1 calc R . .
H12C H 0.0058 0.5287 0.7453 0.057 Uiso 1 1 calc R . .
C13 C -0.00699(15) 0.1652(5) 0.7402(3) 0.0320(14) Uani 1 1 d G . .
C14 C -0.02422(19) 0.0078(6) 0.6921(3) 0.0479(18) Uani 1 1 d G . .
H14 H -0.0143 -0.0238 0.6531 0.057 Uiso 1 1 calc R . .
C15 C -0.05625(19) -0.1023(5) 0.7022(3) 0.056(2) Uani 1 1 d G . .
H15 H -0.0678 -0.2075 0.6700 0.067 Uiso 1 1 calc R . .
C16 C -0.07104(16) -0.0550(6) 0.7604(3) 0.0487(19) Uani 1 1 d G . .
H16 H -0.0925 -0.1287 0.7672 0.058 Uiso 1 1 calc R . .
C17 C -0.05381(16) 0.1023(6) 0.8086(3) 0.0421(16) Uani 1 1 d G . .
H17 H -0.0637 0.1339 0.8475 0.050 Uiso 1 1 calc R . .
C18 C -0.02179(15) 0.2124(5) 0.7985(3) 0.0372(14) Uani 1 1 d G . .
H18 H -0.0103 0.3177 0.8307 0.045 Uiso 1 1 calc R . .
C19 C 0.0948(3) 0.9436(9) 0.6235(5) 0.0390(16) Uani 1 1 d . . .
C20 C 0.0474(2) 1.0447(9) 0.5565(4) 0.0319(13) Uani 1 1 d . . .
C21 C 0.0469(2) 1.2263(9) 0.5542(4) 0.0305(13) Uani 1 1 d . . .
C22 C 0.0954(2) 1.3384(9) 0.6049(4) 0.0312(13) Uani 1 1 d . . .
C23 C 0.0000 1.3217(13) 0.5000 0.036(2) Uani 1 2 d S . .
H23A H 0.0000 1.4437 0.5000 0.044 Uiso 1 2 calc SR . .
C24 C 0.0000 0.9542(12) 0.5000 0.040(2) Uani 1 2 d S . .
H24A H 0.0000 0.8322 0.5000 0.048 Uiso 1 2 calc SR . .
C25 C 0.0855(2) -0.0959(8) 1.0179(4) 0.0330(14) Uani 1 1 d . . .
C26 C 0.0413(2) -0.1974(9) 1.0080(4) 0.0350(15) Uani 1 1 d . . .
C27 C 0.0407(2) -0.3799(10) 1.0064(4) 0.0327(13) Uani 1 1 d . . .
C28 C 0.0808(2) -0.4916(9) 1.0058(5) 0.0373(15) Uani 1 1 d . . .
C29 C 0.0000 -0.4698(12) 1.0000 0.0332(19) Uani 1 2 d S . .
H29A H 0.0000 -0.5918 1.0000 0.040 Uiso 1 2 calc SR . .
C30 C 0.0000 -0.1148(12) 1.0000 0.0322(19) Uani 1 2 d S . .
H30A H 0.0000 0.0072 1.0000 0.039 Uiso 1 2 calc SR . .
N1 N 0.22422(19) 0.2559(6) 0.6462(3) 0.0302(11) Uani 1 1 d . . .
H1C H 0.1935 0.3053 0.6279 0.036 Uiso 1 1 calc R . .
H1D H 0.2320 0.1770 0.6902 0.036 Uiso 1 1 calc R . .
N2 N 0.0824(2) 0.2943(7) 0.8099(3) 0.0330(12) Uani 1 1 d . . .
H2B H 0.1009 0.3582 0.7951 0.040 Uiso 1 1 calc R . .
H2C H 0.0831 0.3511 0.8554 0.040 Uiso 1 1 calc R . .
O1 O 0.25339(17) 0.4293(6) 0.8232(3) 0.0349(10) Uani 1 1 d . . .
O2 O 0.20779(15) 0.6419(6) 0.6962(3) 0.0353(10) Uani 1 1 d . . .
O3 O 0.30447(17) 0.6616(6) 0.7999(3) 0.0413(12) Uani 1 1 d . . .
O4 O 0.19842(16) 0.2742(6) 0.8963(3) 0.0330(10) Uani 1 1 d . . .
O5 O 0.18003(14) 0.2421(6) 1.0155(3) 0.0323(10) Uani 1 1 d . . .
O6 O 0.20017(14) -0.0261(6) 0.9566(3) 0.0283(9) Uani 1 1 d . . .
O7 O 0.09214(18) 0.7796(6) 0.6086(3) 0.0422(11) Uani 1 1 d . . .
O8 O 0.13292(19) 1.0208(7) 0.6846(3) 0.0557(15) Uani 1 1 d . . .
O9 O 0.12006(16) 1.3570(6) 0.5705(3) 0.0355(10) Uani 1 1 d . . .
O10 O 0.10555(16) 1.4163(6) 0.6771(3) 0.0345(10) Uani 1 1 d . . .
O11 O 0.08154(16) 0.0698(6) 1.0199(3) 0.0336(10) Uani 1 1 d . . .
O12 O 0.12274(18) -0.1687(7) 1.0282(3) 0.0460(12) Uani 1 1 d . . .
O13 O 0.07640(16) -0.5179(6) 0.9338(3) 0.0389(11) Uani 1 1 d . . .
O14 O 0.11293(17) -0.5676(6) 1.0811(3) 0.0358(10) Uani 1 1 d . . .
O1W O 0.31338(16) 0.1163(6) 0.9909(3) 0.0358(10) Uani 1 1 d . . .
H1WA H 0.3457 0.1336 0.9970 0.043 Uiso 1 1 d R . .
H1WB H 0.2959 0.0154 0.9531 0.043 Uiso 1 1 d R . .
O2W O 0.16679(18) 0.6800(6) 0.8268(3) 0.0406(11) Uani 1 1 d . . .
H2WA H 0.1779 0.5740 0.8624 0.049 Uiso 1 1 d R . .
H2WB H 0.1946 0.7641 0.8558 0.049 Uiso 1 1 d R . .
O3W O 0.23966(17) 1.0204(6) 0.7839(3) 0.0375(10) Uani 1 1 d . . .
H3WA H 0.2673 0.9618 0.8035 0.045 Uiso 1 1 d R . .
H3WB H 0.2139 0.9509 0.7612 0.045 Uiso 1 1 d R . .
P1 P 0.25828(5) 0.5427(2) 0.75961(10) 0.0274(3) Uani 1 1 d . . .
P2 P 0.17698(6) 0.1545(2) 0.93559(11) 0.0308(3) Uani 1 1 d . . .
Zn1 Zn 0.26875(3) 0.32663(9) 0.93253(4) 0.02831(16) Uani 1 1 d . . .
Zn2 Zn 0.14784(2) 0.62634(9) 0.69838(5) 0.02937(17) Uani 1 1 d . . .
Zn3 Zn 0.14264(3) 0.21382(9) 1.07307(5) 0.03263(17) 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
_geom_angle_publ_flag
N1 C1 P1 112.2(4) . . ?
N1 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C4 C2 C3 114.6(5) . . ?
C4 C2 N1 110.7(4) . . ?
C3 C2 N1 108.2(5) . . ?
C4 C2 H2A 108.1 . . ?
C3 C2 H2A 107.5 . . ?
N1 C2 H2A 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 120.5(3) . . ?
C9 C4 C2 119.4(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 109.9(5) . . ?
N2 C10 H10A 109.7 . . ?
P2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
P2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 109.9(6) . . ?
N2 C11 C13 113.5(5) . . ?
C12 C11 C13 114.6(5) . . ?
N2 C11 H11A 106.8 . . ?
C12 C11 H11A 105.3 . . ?
C13 C11 H11A 106.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C11 119.9(4) . . ?
C18 C13 C11 120.1(4) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O8 C19 O7 125.3(6) . . ?
O8 C19 C20 119.2(6) . . ?
O7 C19 C20 115.4(6) . . ?
C21 C20 C24 118.7(6) . . ?
C21 C20 C19 122.2(6) . . ?
C24 C20 C19 118.7(6) . . ?
C20 C21 C23 121.7(6) . . ?
C20 C21 C22 123.9(5) . . ?
C23 C21 C22 114.4(6) . . ?
O9 C22 O10 124.8(6) . . ?
O9 C22 C21 117.9(5) . . ?
O10 C22 C21 117.1(5) . . ?
C21 C23 C21 118.0(9) . 2_556 ?
C21 C23 H23A 121.0 . . ?
C21 C23 H23A 121.0 2_556 . ?
C20 C24 C20 121.3(8) . 2_556 ?
C20 C24 H24A 119.4 . . ?
C20 C24 H24A 119.4 2_556 . ?
O12 C25 O11 123.6(6) . . ?
O12 C25 C26 121.5(6) . . ?
O11 C25 C26 114.8(6) . . ?
C30 C26 C27 117.3(7) . . ?
C30 C26 C25 121.4(7) . . ?
C27 C26 C25 121.2(6) . . ?
C29 C27 C26 119.8(6) . . ?
C29 C27 C28 116.1(7) . . ?
C26 C27 C28 124.1(6) . . ?
O13 C28 O14 125.2(6) . . ?
O13 C28 C27 119.6(6) . . ?
O14 C28 C27 114.6(6) . . ?
C27 C29 C27 120.8(9) . 2_557 ?
C27 C29 H29A 119.6 . . ?
C27 C29 H29A 119.6 2_557 . ?
C26 C30 C26 125.0(9) 2_557 . ?
C26 C30 H30A 117.5 2_557 . ?
C26 C30 H30A 117.5 . . ?
C1 N1 C2 114.8(5) . . ?
C1 N1 H1C 108.6 . . ?
C2 N1 H1C 108.6 . . ?
C1 N1 H1D 108.6 . . ?
C2 N1 H1D 108.6 . . ?
H1C N1 H1D 107.5 . . ?
C10 N2 C11 115.4(5) . . ?
C10 N2 H2B 108.4 . . ?
C11 N2 H2B 108.4 . . ?
C10 N2 H2C 108.4 . . ?
C11 N2 H2C 108.4 . . ?
H2B N2 H2C 107.5 . . ?
P1 O1 Zn1 160.2(3) . . ?
P1 O2 Zn2 125.2(3) . . ?
P1 O3 Zn3 129.5(3) . 4_557 ?
P2 O4 Zn1 132.9(3) . . ?
P2 O5 Zn3 134.2(3) . . ?
P2 O6 Zn1 131.7(3) . 4_547 ?
C19 O7 Zn2 120.0(4) . . ?
C22 O10 Zn2 109.3(4) . 1_565 ?
C25 O11 Zn3 119.8(4) . . ?
C28 O14 Zn3 116.2(5) . 1_545 ?
Zn1 O1W H1WA 109.2 . . ?
Zn1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
Zn2 O2W H2WA 109.2 . . ?
Zn2 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
O1 P1 O3 118.3(2) . . ?
O1 P1 O2 109.8(3) . . ?
O3 P1 O2 111.3(3) . . ?
O1 P1 C1 105.8(3) . . ?
O3 P1 C1 104.4(3) . . ?
O2 P1 C1 106.2(3) . . ?
O6 P2 O4 113.1(2) . . ?
O6 P2 O5 114.1(2) . . ?
O4 P2 O5 110.4(3) . . ?
O6 P2 C10 104.7(3) . . ?
O4 P2 C10 106.7(3) . . ?
O5 P2 C10 107.3(3) . . ?
O1 Zn1 O4 99.42(18) . . ?
O1 Zn1 O6 118.58(19) . 4_557 ?
O4 Zn1 O6 105.82(17) . 4_557 ?
O1 Zn1 O1W 124.5(2) . . ?
O4 Zn1 O1W 109.37(18) . . ?
O6 Zn1 O1W 98.05(18) 4_557 . ?
O2 Zn2 O7 112.4(2) . . ?
O2 Zn2 O10 127.4(2) . 1_545 ?
O7 Zn2 O10 98.18(19) . 1_545 ?
O2 Zn2 O2W 110.04(19) . . ?
O7 Zn2 O2W 110.4(2) . . ?
O10 Zn2 O2W 96.69(18) 1_545 . ?
O11 Zn3 O3 114.1(2) . 4_547 ?
O11 Zn3 O5 122.00(18) . . ?
O3 Zn3 O5 105.08(19) 4_547 . ?
O11 Zn3 O14 98.33(19) . 1_565 ?
O3 Zn3 O14 102.75(18) 4_547 1_565 ?
O5 Zn3 O14 113.1(2) . 1_565 ?
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
C1 N1 1.490(8) . ?
C1 P1 1.803(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.497(7) . ?
C2 C3 1.509(9) . ?
C2 N1 1.519(8) . ?
C2 H2A 0.9597 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.484(9) . ?
C10 P2 1.816(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.501(8) . ?
C11 C12 1.512(10) . ?
C11 C13 1.513(7) . ?
C11 H11A 0.9596 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O8 1.211(8) . ?
C19 O7 1.271(8) . ?
C19 C20 1.481(9) . ?
C20 C21 1.386(9) . ?
C20 C24 1.408(7) . ?
C21 C23 1.413(8) . ?
C21 C22 1.510(8) . ?
C22 O9 1.227(7) . ?
C22 O10 1.272(8) . ?
C23 C21 1.413(8) 2_556 ?
C23 H23A 0.9300 . ?
C24 C20 1.408(7) 2_556 ?
C24 H24A 0.9300 . ?
C25 O12 1.203(8) . ?
C25 O11 1.273(8) . ?
C25 C26 1.501(9) . ?
C26 C30 1.365(8) . ?
C26 C27 1.392(10) . ?
C27 C29 1.387(8) . ?
C27 C28 1.517(9) . ?
C28 O13 1.213(9) . ?
C28 O14 1.263(8) . ?
C29 C27 1.387(8) 2_557 ?
C29 H29A 0.9300 . ?
C30 C26 1.365(8) 2_557 ?
C30 H30A 0.9300 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?
O1 P1 1.490(4) . ?
O1 Zn1 1.874(4) . ?
O2 P1 1.518(4) . ?
O2 Zn2 1.892(4) . ?
O3 P1 1.496(4) . ?
O3 Zn3 1.926(4) 4_557 ?
O4 P2 1.512(5) . ?
O4 Zn1 1.943(4) . ?
O5 P2 1.512(5) . ?
O5 Zn3 1.942(4) . ?
O6 P2 1.501(4) . ?
O6 Zn1 1.969(4) 4_547 ?
O7 Zn2 1.941(4) . ?
O10 Zn2 1.970(5) 1_565 ?
O11 Zn3 1.919(4) . ?
O14 Zn3 1.950(5) 1_545 ?
O1W Zn1 1.986(4) . ?
O1W H1WA 0.9596 . ?
O1W H1WB 0.9597 . ?
O2W Zn2 2.033(4) . ?
O2W H2WA 0.9597 . ?
O2W H2WB 0.9597 . ?
O3W H3WA 0.8496 . ?
O3W H3WB 0.8496 . ?
Zn1 O6 1.969(4) 4_557 ?
Zn2 O10 1.970(5) 1_545 ?
Zn3 O3 1.926(4) 4_547 ?
Zn3 O14 1.950(5) 1_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C4 C5 -65.0(6) . . . . ?
N1 C2 C4 C5 57.7(6) . . . . ?
C3 C2 C4 C9 112.7(5) . . . . ?
N1 C2 C4 C9 -124.6(4) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 177.7(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 -177.7(5) . . . . ?
N2 C11 C13 C14 -109.2(5) . . . . ?
C12 C11 C13 C14 123.4(5) . . . . ?
N2 C11 C13 C18 72.1(6) . . . . ?
C12 C11 C13 C18 -55.3(7) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C11 C13 C14 C15 -178.7(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C11 C13 C18 C17 178.7(5) . . . . ?
O8 C19 C20 C21 7.8(11) . . . . ?
O7 C19 C20 C21 -169.2(7) . . . . ?
O8 C19 C20 C24 -165.1(7) . . . . ?
O7 C19 C20 C24 17.8(10) . . . . ?
C24 C20 C21 C23 2.8(9) . . . . ?
C19 C20 C21 C23 -170.1(5) . . . . ?
C24 C20 C21 C22 -174.5(4) . . . . ?
C19 C20 C21 C22 12.6(11) . . . . ?
C20 C21 C22 O9 79.7(8) . . . . ?
C23 C21 C22 O9 -97.8(7) . . . . ?
C20 C21 C22 O10 -105.0(8) . . . . ?
C23 C21 C22 O10 77.5(6) . . . . ?
C20 C21 C23 C21 -1.5(5) . . . 2_556 ?
C22 C21 C23 C21 176.1(6) . . . 2_556 ?
C21 C20 C24 C20 -1.4(5) . . . 2_556 ?
C19 C20 C24 C20 171.8(7) . . . 2_556 ?
O12 C25 C26 C30 177.3(5) . . . . ?
O11 C25 C26 C30 1.3(8) . . . . ?
O12 C25 C26 C27 -2.9(10) . . . . ?
O11 C25 C26 C27 -178.9(6) . . . . ?
C30 C26 C27 C29 -2.2(8) . . . . ?
C25 C26 C27 C29 178.0(5) . . . . ?
C30 C26 C27 C28 174.3(5) . . . . ?
C25 C26 C27 C28 -5.6(10) . . . . ?
C29 C27 C28 O13 94.4(7) . . . . ?
C26 C27 C28 O13 -82.2(9) . . . . ?
C29 C27 C28 O14 -77.2(7) . . . . ?
C26 C27 C28 O14 106.3(7) . . . . ?
C26 C27 C29 C27 1.1(4) . . . 2_557 ?
C28 C27 C29 C27 -175.6(6) . . . 2_557 ?
C27 C26 C30 C26 1.1(4) . . . 2_557 ?
C25 C26 C30 C26 -179.1(6) . . . 2_557 ?
P1 C1 N1 C2 163.5(4) . . . . ?
C4 C2 N1 C1 52.3(6) . . . . ?
C3 C2 N1 C1 178.6(5) . . . . ?
P2 C10 N2 C11 173.1(4) . . . . ?
C12 C11 N2 C10 -178.5(5) . . . . ?
C13 C11 N2 C10 51.6(8) . . . . ?
O8 C19 O7 Zn2 10.5(12) . . . . ?
C20 C19 O7 Zn2 -172.6(4) . . . . ?
O9 C22 O10 Zn2 20.4(8) . . . 1_565 ?
C21 C22 O10 Zn2 -154.5(4) . . . 1_565 ?
O12 C25 O11 Zn3 -17.3(9) . . . . ?
C26 C25 O11 Zn3 158.6(4) . . . . ?
O13 C28 O14 Zn3 -18.6(9) . . . 1_545 ?
C27 C28 O14 Zn3 152.4(5) . . . 1_545 ?
Zn1 O1 P1 O3 0.1(11) . . . . ?
Zn1 O1 P1 O2 -129.2(9) . . . . ?
Zn1 O1 P1 C1 116.6(9) . . . . ?
Zn3 O3 P1 O1 -7.7(5) 4_557 . . . ?
Zn3 O3 P1 O2 120.9(4) 4_557 . . . ?
Zn3 O3 P1 C1 -125.0(4) 4_557 . . . ?
Zn2 O2 P1 O1 0.7(4) . . . . ?
Zn2 O2 P1 O3 -132.3(3) . . . . ?
Zn2 O2 P1 C1 114.6(4) . . . . ?
N1 C1 P1 O1 50.0(5) . . . . ?
N1 C1 P1 O3 175.6(4) . . . . ?
N1 C1 P1 O2 -66.7(5) . . . . ?
Zn1 O6 P2 O4 130.2(3) 4_547 . . . ?
Zn1 O6 P2 O5 2.9(4) 4_547 . . . ?
Zn1 O6 P2 C10 -114.1(4) 4_547 . . . ?
Zn1 O4 P2 O6 -47.6(4) . . . . ?
Zn1 O4 P2 O5 81.6(4) . . . . ?
Zn1 O4 P2 C10 -162.2(4) . . . . ?
Zn3 O5 P2 O6 -75.1(4) . . . . ?
Zn3 O5 P2 O4 156.3(3) . . . . ?
Zn3 O5 P2 C10 40.4(5) . . . . ?
N2 C10 P2 O6 -172.5(4) . . . . ?
N2 C10 P2 O4 -52.4(5) . . . . ?
N2 C10 P2 O5 65.9(5) . . . . ?
P1 O1 Zn1 O4 151.5(9) . . . . ?
P1 O1 Zn1 O6 37.6(10) . . . 4_557 ?
P1 O1 Zn1 O1W -87.0(10) . . . . ?
P2 O4 Zn1 O1 163.1(4) . . . . ?
P2 O4 Zn1 O6 -73.5(4) . . . 4_557 ?
P2 O4 Zn1 O1W 31.2(4) . . . . ?
P1 O2 Zn2 O7 178.2(3) . . . . ?
P1 O2 Zn2 O10 -61.1(4) . . . 1_545 ?
P1 O2 Zn2 O2W 54.7(4) . . . . ?
C19 O7 Zn2 O2 -75.6(6) . . . . ?
C19 O7 Zn2 O10 148.0(6) . . . 1_545 ?
C19 O7 Zn2 O2W 47.7(6) . . . . ?
C25 O11 Zn3 O3 -59.0(5) . . . 4_547 ?
C25 O11 Zn3 O5 69.0(5) . . . . ?
C25 O11 Zn3 O14 -167.0(5) . . . 1_565 ?
P2 O5 Zn3 O11 -9.3(4) . . . . ?
P2 O5 Zn3 O3 122.5(4) . . . 4_547 ?
P2 O5 Zn3 O14 -126.2(3) . . . 1_565 ?
