#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002770.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_7002770
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                 124.4960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.147(4)
_cell_length_b                   7.6286(8)
_cell_length_c                   17.6399(19)
_cell_measurement_reflns_used    1892
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.31
_cell_volume                     3454.4(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9406
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.786
_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         0.395
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0517
_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          0.1191
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                5465
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914583d.txt
_cod_data_source_block           70314cm
_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_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C2 '
_cod_database_code               7002770
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 0.7355(3) 0.6061(9) 0.3136(4) 0.0376(15) Uani 1 1 d . . .
H1A H 0.7014 0.6604 0.2779 0.045 Uiso 1 1 calc R . .
H1B H 0.7381 0.5403 0.3630 0.045 Uiso 1 1 calc R . .
C2 C 0.7821(3) 0.8387(9) 0.4338(4) 0.0378(14) Uani 1 1 d . . .
H2A H 0.7947 0.7556 0.4829 0.045 Uiso 1 1 d R . .
C3 C 0.8240(3) 0.9791(10) 0.4649(5) 0.0444(17) Uani 1 1 d . . .
H3A H 0.8292 1.0405 0.5170 0.067 Uiso 1 1 calc R . .
H3B H 0.8130 1.0604 0.4156 0.067 Uiso 1 1 calc R . .
H3C H 0.8560 0.9246 0.4817 0.067 Uiso 1 1 calc R . .
C4 C 0.73093(14) 0.9084(5) 0.4107(3) 0.0325(13) Uani 1 1 d G . .
C5 C 0.70184(18) 1.0230(6) 0.3373(3) 0.0512(19) Uani 1 1 d G . .
H5 H 0.7135 1.0542 0.3009 0.061 Uiso 1 1 calc R . .
C6 C 0.65531(17) 1.0910(6) 0.3183(3) 0.0489(18) Uani 1 1 d G . .
H6 H 0.6359 1.1677 0.2692 0.059 Uiso 1 1 calc R . .
C7 C 0.63787(14) 1.0444(6) 0.3727(3) 0.0463(18) Uani 1 1 d G . .
H7 H 0.6067 1.0899 0.3600 0.056 Uiso 1 1 calc R . .
C8 C 0.66695(16) 0.9298(7) 0.4461(3) 0.0424(16) Uani 1 1 d G . .
H8 H 0.6553 0.8986 0.4824 0.051 Uiso 1 1 calc R . .
C9 C 0.71348(16) 0.8618(6) 0.4650(3) 0.0467(16) Uani 1 1 d G . .
H9 H 0.7329 0.7851 0.5141 0.056 Uiso 1 1 calc R . .
C10 C 0.8907(2) 0.8728(10) 0.1551(4) 0.0364(14) Uani 1 1 d . . .
H10A H 0.9075 0.9404 0.1323 0.044 Uiso 1 1 calc R . .
H10B H 0.8936 0.9383 0.2049 0.044 Uiso 1 1 calc R . .
C11 C 0.9737(2) 0.7155(8) 0.2751(4) 0.0320(14) Uani 1 1 d . . .
H11A H 0.9730 0.7642 0.3246 0.038 Uiso 1 1 d R . .
C12 C 0.9941(3) 0.5310(9) 0.3023(5) 0.0465(17) Uani 1 1 d . . .
H12A H 1.0292 0.5338 0.3562 0.070 Uiso 1 1 calc R . .
H12B H 0.9936 0.4759 0.2529 0.070 Uiso 1 1 calc R . .
H12C H 0.9726 0.4659 0.3152 0.070 Uiso 1 1 calc R . .
C13 C 1.00675(14) 0.8330(5) 0.2595(3) 0.0312(13) Uani 1 1 d G . .
C14 C 1.02418(18) 0.9895(6) 0.3083(3) 0.0471(18) Uani 1 1 d G . .
H14 H 1.0142 1.0207 0.3472 0.056 Uiso 1 1 calc R . .
C15 C 1.05657(19) 1.0993(5) 0.2991(3) 0.060(2) Uani 1 1 d G . .
H15 H 1.0682 1.2040 0.3317 0.072 Uiso 1 1 calc R . .
C16 C 1.07153(17) 1.0526(6) 0.2411(4) 0.055(2) Uani 1 1 d G . .
H16 H 1.0932 1.1261 0.2349 0.066 Uiso 1 1 calc R . .
C17 C 1.05410(17) 0.8961(7) 0.1923(3) 0.0446(17) Uani 1 1 d G . .
H17 H 1.0641 0.8648 0.1535 0.054 Uiso 1 1 calc R . .
C18 C 1.02171(16) 0.7862(5) 0.2015(3) 0.0380(14) Uani 1 1 d G . .
H18 H 1.0101 0.6815 0.1689 0.046 Uiso 1 1 calc R . .
C19 C 0.9050(3) 0.0573(9) 0.3769(4) 0.0386(15) Uani 1 1 d . . .
C20 C 0.9534(2) -0.0434(9) 0.4435(4) 0.0325(13) Uani 1 1 d . . .
C21 C 0.9529(2) -0.2243(9) 0.4452(4) 0.0321(12) Uani 1 1 d . . .
C22 C 0.9048(2) -0.3363(10) 0.3944(4) 0.0377(14) Uani 1 1 d . . .
C23 C 1.0000 -0.3194(13) 0.5000 0.0337(18) Uani 1 2 d S . .
H23A H 1.0000 -0.4413 0.5000 0.040 Uiso 1 2 calc SR . .
C24 C 1.0000 0.0420(13) 0.5000 0.037(2) Uani 1 2 d S . .
H24A H 1.0000 0.1639 0.5000 0.044 Uiso 1 2 calc SR . .
C25 C 0.9144(3) 1.0974(9) -0.0189(4) 0.0352(14) Uani 1 1 d . . .
C26 C 0.9590(2) 1.2009(8) -0.0076(4) 0.0332(13) Uani 1 1 d . . .
C27 C 0.9596(2) 1.3813(9) -0.0058(4) 0.0359(14) Uani 1 1 d . . .
C28 C 0.9192(3) 1.4931(9) -0.0071(5) 0.0375(15) Uani 1 1 d . . .
C29 C 1.0000 1.4690(12) 0.0000 0.0304(18) Uani 1 2 d S . .
H29A H 1.0000 1.5909 0.0000 0.037 Uiso 1 2 calc SR . .
C30 C 1.0000 1.1162(13) 0.0000 0.038(2) Uani 1 2 d S . .
H30A H 1.0000 0.9943 0.0000 0.046 Uiso 1 2 calc SR . .
N1 N 0.7757(2) 0.7439(7) 0.3534(4) 0.0348(12) Uani 1 1 d . . .
H1C H 0.7676 0.8227 0.3092 0.042 Uiso 1 1 calc R . .
H1D H 0.8064 0.6952 0.3714 0.042 Uiso 1 1 calc R . .
N2 N 0.91782(19) 0.7045(7) 0.1906(3) 0.0327(12) Uani 1 1 d . . .
H2B H 0.9180 0.6501 0.1455 0.039 Uiso 1 1 calc R . .
H2C H 0.8994 0.6371 0.2045 0.039 Uiso 1 1 calc R . .
O1 O 0.74607(18) 0.5711(7) 0.1764(3) 0.0433(11) Uani 1 1 d . . .
O2 O 0.79246(16) 0.3578(6) 0.3038(3) 0.0394(10) Uani 1 1 d . . .
O3 O 0.69558(16) 0.3388(6) 0.2002(3) 0.0362(10) Uani 1 1 d . . .
O4 O 0.80184(17) 0.7269(6) 0.1033(3) 0.0401(11) Uani 1 1 d . . .
O5 O 0.82008(16) 0.7578(6) -0.0161(3) 0.0367(10) Uani 1 1 d . . .
O6 O 0.79988(17) 1.0282(6) 0.0437(3) 0.0412(11) Uani 1 1 d . . .
O7 O 0.90740(17) 0.2202(6) 0.3900(3) 0.0430(12) Uani 1 1 d . . .
O8 O 0.86715(18) -0.0209(7) 0.3142(3) 0.0474(13) Uani 1 1 d . . .
O9 O 0.87977(18) -0.3562(7) 0.4291(3) 0.0466(12) Uani 1 1 d . . .
O10 O 0.89433(18) -0.4175(6) 0.3221(3) 0.0413(11) Uani 1 1 d . . .
O11 O 0.91825(18) 0.9308(6) -0.0206(3) 0.0417(11) Uani 1 1 d . . .
O12 O 0.87730(17) 1.1685(7) -0.0265(3) 0.0413(10) Uani 1 1 d . . .
O13 O 0.9234(2) 1.5135(7) 0.0673(4) 0.0512(13) Uani 1 1 d . . .
O14 O 0.88629(17) 1.5655(6) -0.0823(3) 0.0371(10) Uani 1 1 d . . .
O1W O 0.68599(17) 0.8823(7) 0.0083(3) 0.0421(11) Uani 1 1 d . . .
H1WA H 0.6536 0.8649 0.0022 0.063 Uiso 1 1 d R . .
H1WB H 0.7034 0.9831 0.0461 0.063 Uiso 1 1 d R . .
O2W O 0.83297(17) 0.3231(6) 0.1720(3) 0.0415(12) Uani 1 1 d . . .
H2WA H 0.8219 0.4291 0.1364 0.062 Uiso 1 1 d R . .
H2WB H 0.8052 0.2390 0.1430 0.062 Uiso 1 1 d R . .
O3W O 0.76014(18) -0.0178(7) 0.2151(4) 0.0468(12) Uani 1 1 d . . .
H3WA H 0.7325 0.0408 0.1955 0.070 Uiso 1 1 d R . .
H3WB H 0.7859 0.0517 0.2377 0.070 Uiso 1 1 d R . .
P1 P 0.74190(6) 0.4570(2) 0.24070(11) 0.0306(3) Uani 1 1 d . . .
P2 P 0.82292(6) 0.8459(2) 0.06407(11) 0.0321(3) Uani 1 1 d . . .
Zn1 Zn 0.73125(3) 0.67335(10) 0.06752(5) 0.03481(18) Uani 1 1 d . . .
Zn2 Zn 0.85222(3) 0.37354(9) 0.30132(5) 0.03149(17) Uani 1 1 d . . .
Zn3 Zn 0.85738(3) 0.78589(10) -0.07297(5) 0.03548(18) 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 112.5(5) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C4 111.2(5) . . ?
N1 C2 C3 107.9(6) . . ?
C4 C2 C3 114.1(5) . . ?
N1 C2 H2A 107.6 . . ?
C4 C2 H2A 107.9 . . ?
C3 C2 H2A 108.0 . . ?
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(4) . . ?
C9 C4 C2 119.5(4) . . ?
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 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 112.4(5) . . ?
N2 C10 H10A 109.1 . . ?
P2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
P2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C13 C11 C12 113.9(5) . . ?
C13 C11 N2 112.0(5) . . ?
C12 C11 N2 107.6(5) . . ?
C13 C11 H11A 107.9 . . ?
C12 C11 H11A 107.1 . . ?
N2 C11 H11A 108.1 . . ?
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 117.8(4) . . ?
C18 C13 C11 122.2(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 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O8 C19 O7 125.1(6) . . ?
O8 C19 C20 119.1(6) . . ?
O7 C19 C20 115.8(6) . . ?
C24 C20 C21 118.6(6) . . ?
C24 C20 C19 120.4(6) . . ?
C21 C20 C19 120.9(6) . . ?
C20 C21 C23 120.5(6) . . ?
C20 C21 C22 125.0(6) . . ?
C23 C21 C22 114.4(6) . . ?
O9 C22 O10 123.6(7) . . ?
O9 C22 C21 117.9(6) . . ?
O10 C22 C21 118.2(6) . . ?
C21 C23 C21 118.4(9) 2_756 . ?
C21 C23 H23A 120.8 2_756 . ?
C21 C23 H23A 120.8 . . ?
C20 C24 C20 123.4(9) . 2_756 ?
C20 C24 H24A 118.3 . . ?
C20 C24 H24A 118.3 2_756 . ?
O12 C25 O11 122.5(6) . . ?
O12 C25 C26 121.9(6) . . ?
O11 C25 C26 115.6(6) . . ?
C30 C26 C27 118.0(7) . . ?
C30 C26 C25 120.2(6) . . ?
C27 C26 C25 121.8(6) . . ?
C26 C27 C29 119.3(7) . . ?
C26 C27 C28 124.3(6) . . ?
C29 C27 C28 116.4(7) . . ?
O13 C28 O14 126.3(6) . . ?
O13 C28 C27 117.6(6) . . ?
O14 C28 C27 116.0(6) . . ?
C27 C29 C27 121.8(9) . 2_755 ?
C27 C29 H29A 119.1 . . ?
C27 C29 H29A 119.1 2_755 . ?
C26 C30 C26 123.6(9) 2_755 . ?
C26 C30 H30A 118.2 2_755 . ?
C26 C30 H30A 118.2 . . ?
C1 N1 C2 114.7(5) . . ?
C1 N1 H1C 108.6 . . ?
C2 N1 H1C 108.6 . . ?
C1 N1 H1D 108.6 . . ?
C2 N1 H1D 108.6 . . ?
H1C N1 H1D 107.6 . . ?
C10 N2 C11 115.6(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 161.0(3) . . ?
P1 O2 Zn2 125.3(3) . . ?
P1 O3 Zn3 129.7(3) . 4_645 ?
P2 O4 Zn1 133.1(3) . . ?
P2 O5 Zn3 134.3(3) . . ?
P2 O6 Zn1 130.9(3) . 4_655 ?
C19 O7 Zn2 121.2(4) . . ?
C22 O10 Zn2 110.2(5) . 1_545 ?
C25 O11 Zn3 120.3(4) . . ?
C28 O14 Zn3 115.3(4) . 1_565 ?
Zn1 O1W H1WA 109.6 . . ?
Zn1 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 109.5 . . ?
Zn2 O2W H2WA 109.9 . . ?
Zn2 O2W H2WB 109.0 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
O1 P1 O3 117.7(3) . . ?
O1 P1 O2 110.3(3) . . ?
O3 P1 O2 111.7(3) . . ?
O1 P1 C1 105.4(3) . . ?
O3 P1 C1 104.7(3) . . ?
O2 P1 C1 106.1(3) . . ?
O4 P2 O6 113.1(3) . . ?
O4 P2 O5 110.6(3) . . ?
O6 P2 O5 114.5(3) . . ?
O4 P2 C10 104.9(3) . . ?
O6 P2 C10 105.4(3) . . ?
O5 P2 C10 107.5(3) . . ?
O1 Zn1 O4 100.18(19) . . ?
O1 Zn1 O6 119.0(2) . 4_645 ?
O4 Zn1 O6 105.6(2) . 4_645 ?
O1 Zn1 O1W 124.2(2) . . ?
O4 Zn1 O1W 109.6(2) . . ?
O6 Zn1 O1W 97.2(2) 4_645 . ?
O2 Zn2 O7 112.3(2) . . ?
O2 Zn2 O10 127.6(2) . 1_565 ?
O7 Zn2 O10 98.4(2) . 1_565 ?
O2 Zn2 O2W 110.1(2) . . ?
O7 Zn2 O2W 110.8(2) . . ?
O10 Zn2 O2W 96.0(2) 1_565 . ?
O11 Zn3 O5 122.3(2) . . ?
O11 Zn3 O3 113.6(2) . 4_655 ?
O5 Zn3 O3 104.95(18) . 4_655 ?
O11 Zn3 O14 99.2(2) . 1_545 ?
O5 Zn3 O14 112.9(2) . 1_545 ?
O3 Zn3 O14 102.27(19) 4_655 1_545 ?
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 1.472(8) . ?
C1 P1 1.810(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.501(8) . ?
C2 C4 1.501(7) . ?
C2 C3 1.529(10) . ?
C2 H2A 0.9601 . ?
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 1.468(8) . ?
C10 P2 1.800(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.504(7) . ?
C11 C12 1.507(9) . ?
C11 N2 1.522(7) . ?
C11 H11A 0.9601 . ?
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 1.222(8) . ?
C19 O7 1.258(9) . ?
C19 C20 1.494(8) . ?
C20 C24 1.374(8) . ?
C20 C21 1.380(9) . ?
C21 C23 1.416(8) . ?
C21 C22 1.503(9) . ?
C22 O9 1.242(8) . ?
C22 O10 1.283(9) . ?
C23 C21 1.416(8) 2_756 ?
C23 H23A 0.9300 . ?
C24 C20 1.374(8) 2_756 ?
C24 H24A 0.9300 . ?
C25 O12 1.214(8) . ?
C25 O11 1.278(8) . ?
C25 C26 1.509(9) . ?
C26 C30 1.369(8) . ?
C26 C27 1.376(9) . ?
C27 C29 1.376(8) . ?
C27 C28 1.511(9) . ?
C28 O13 1.253(9) . ?
C28 O14 1.255(8) . ?
C29 C27 1.376(8) 2_755 ?
C29 H29A 0.9300 . ?
C30 C26 1.369(8) 2_755 ?
C30 H30A 0.9300 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?
O1 P1 1.492(5) . ?
O1 Zn1 1.873(5) . ?
O2 P1 1.519(5) . ?
O2 Zn2 1.890(4) . ?
O3 P1 1.496(4) . ?
O3 Zn3 1.931(4) 4_645 ?
O4 P2 1.500(5) . ?
O4 Zn1 1.956(5) . ?
O5 P2 1.523(5) . ?
O5 Zn3 1.929(5) . ?
O6 P2 1.512(5) . ?
O6 Zn1 1.965(5) 4_655 ?
O7 Zn2 1.930(4) . ?
O10 Zn2 1.962(5) 1_545 ?
O11 Zn3 1.920(5) . ?
O14 Zn3 1.958(4) 1_565 ?
O1W Zn1 1.988(5) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W Zn2 2.041(4) . ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9600 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
Zn1 O6 1.965(5) 4_645 ?
Zn2 O10 1.962(5) 1_565 ?
Zn3 O3 1.931(4) 4_655 ?
Zn3 O14 1.958(5) 1_545 ?
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
N1 C2 C4 C5 -57.9(6) . . . . ?
C3 C2 C4 C5 64.4(6) . . . . ?
N1 C2 C4 C9 124.2(5) . . . . ?
C3 C2 C4 C9 -113.5(5) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 -178.0(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 178.0(5) . . . . ?
C12 C11 C13 C14 -125.5(5) . . . . ?
N2 C11 C13 C14 112.1(5) . . . . ?
C12 C11 C13 C18 51.9(6) . . . . ?
N2 C11 C13 C18 -70.5(5) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C11 C13 C14 C15 177.5(4) . . . . ?
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 -177.4(4) . . . . ?
O8 C19 C20 C24 164.0(6) . . . . ?
O7 C19 C20 C24 -15.0(9) . . . . ?
O8 C19 C20 C21 -11.5(11) . . . . ?
O7 C19 C20 C21 169.5(7) . . . . ?
C24 C20 C21 C23 -3.7(9) . . . . ?
C19 C20 C21 C23 171.9(5) . . . . ?
C24 C20 C21 C22 174.1(5) . . . . ?
C19 C20 C21 C22 -10.3(11) . . . . ?
C20 C21 C22 O9 -80.6(9) . . . . ?
C23 C21 C22 O9 97.4(7) . . . . ?
C20 C21 C22 O10 105.2(8) . . . . ?
C23 C21 C22 O10 -76.8(7) . . . . ?
C20 C21 C23 C21 1.9(5) . . . 2_756 ?
C22 C21 C23 C21 -176.2(6) . . . 2_756 ?
C21 C20 C24 C20 1.9(5) . . . 2_756 ?
C19 C20 C24 C20 -173.7(7) . . . 2_756 ?
O12 C25 C26 C30 -179.5(5) . . . . ?
O11 C25 C26 C30 0.1(9) . . . . ?
O12 C25 C26 C27 -0.4(10) . . . . ?
O11 C25 C26 C27 179.2(6) . . . . ?
C30 C26 C27 C29 2.4(9) . . . . ?
C25 C26 C27 C29 -176.7(5) . . . . ?
C30 C26 C27 C28 -175.8(5) . . . . ?
C25 C26 C27 C28 5.1(10) . . . . ?
C26 C27 C28 O13 80.5(9) . . . . ?
C29 C27 C28 O13 -97.8(7) . . . . ?
C26 C27 C28 O14 -103.7(8) . . . . ?
C29 C27 C28 O14 78.1(7) . . . . ?
C26 C27 C29 C27 -1.2(4) . . . 2_755 ?
C28 C27 C29 C27 177.1(6) . . . 2_755 ?
C27 C26 C30 C26 -1.2(4) . . . 2_755 ?
C25 C26 C30 C26 177.9(6) . . . 2_755 ?
P1 C1 N1 C2 -163.5(4) . . . . ?
C4 C2 N1 C1 -52.9(7) . . . . ?
C3 C2 N1 C1 -178.6(5) . . . . ?
P2 C10 N2 C11 -173.1(4) . . . . ?
C13 C11 N2 C10 -55.5(7) . . . . ?
C12 C11 N2 C10 178.6(6) . . . . ?
O8 C19 O7 Zn2 -7.4(11) . . . . ?
C20 C19 O7 Zn2 171.5(4) . . . . ?
O9 C22 O10 Zn2 -19.5(8) . . . 1_545 ?
C21 C22 O10 Zn2 154.4(5) . . . 1_545 ?
O12 C25 O11 Zn3 19.8(9) . . . . ?
C26 C25 O11 Zn3 -159.8(4) . . . . ?
O13 C28 O14 Zn3 23.7(9) . . . 1_565 ?
C27 C28 O14 Zn3 -151.7(5) . . . 1_565 ?
Zn1 O1 P1 O3 -3.2(13) . . . . ?
Zn1 O1 P1 O2 126.5(11) . . . . ?
Zn1 O1 P1 C1 -119.4(11) . . . . ?
Zn3 O3 P1 O1 8.8(5) 4_645 . . . ?
Zn3 O3 P1 O2 -120.3(4) 4_645 . . . ?
Zn3 O3 P1 C1 125.3(4) 4_645 . . . ?
Zn2 O2 P1 O1 -0.5(5) . . . . ?
Zn2 O2 P1 O3 132.3(3) . . . . ?
Zn2 O2 P1 C1 -114.2(4) . . . . ?
N1 C1 P1 O1 -50.1(5) . . . . ?
N1 C1 P1 O3 -174.8(4) . . . . ?
N1 C1 P1 O2 66.9(5) . . . . ?
Zn1 O4 P2 O6 48.1(5) . . . . ?
Zn1 O4 P2 O5 -82.0(4) . . . . ?
Zn1 O4 P2 C10 162.5(4) . . . . ?
Zn1 O6 P2 O4 -130.1(4) 4_655 . . . ?
Zn1 O6 P2 O5 -2.1(5) 4_655 . . . ?
Zn1 O6 P2 C10 115.9(4) 4_655 . . . ?
Zn3 O5 P2 O4 -155.9(3) . . . . ?
Zn3 O5 P2 O6 74.8(4) . . . . ?
Zn3 O5 P2 C10 -42.0(5) . . . . ?
N2 C10 P2 O4 53.7(5) . . . . ?
N2 C10 P2 O6 173.4(5) . . . . ?
N2 C10 P2 O5 -64.0(5) . . . . ?
P1 O1 Zn1 O4 -148.9(11) . . . . ?
P1 O1 Zn1 O6 -34.6(12) . . . 4_645 ?
P1 O1 Zn1 O1W 88.8(12) . . . . ?
P2 O4 Zn1 O1 -162.8(4) . . . . ?
P2 O4 Zn1 O6 73.0(5) . . . 4_645 ?
P2 O4 Zn1 O1W -30.7(5) . . . . ?
P1 O2 Zn2 O7 -178.0(3) . . . . ?
P1 O2 Zn2 O10 60.9(5) . . . 1_565 ?
P1 O2 Zn2 O2W -54.1(4) . . . . ?
C19 O7 Zn2 O2 74.6(6) . . . . ?
C19 O7 Zn2 O10 -148.8(6) . . . 1_565 ?
C19 O7 Zn2 O2W -49.0(6) . . . . ?
C25 O11 Zn3 O5 -68.9(6) . . . . ?
C25 O11 Zn3 O3 58.6(6) . . . 4_655 ?
C25 O11 Zn3 O14 166.4(5) . . . 1_545 ?
P2 O5 Zn3 O11 8.9(5) . . . . ?
P2 O5 Zn3 O3 -122.3(4) . . . 4_655 ?
P2 O5 Zn3 O14 127.1(4) . . . 1_545 ?
