#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309636.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_4309636
loop_
_publ_author_name
'Jian Fan'
'Brian E. Hanson'
_publ_section_title
;
Novel Zinc Phosphate Topologies Defined by Organic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6998
_journal_page_last               7008
_journal_paper_doi               10.1021/ic050314t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C27 H33 N6 O10 P2 Zn2'
_chemical_formula_sum            'C27 H33 N6 O10 P2 Zn2'
_chemical_formula_weight         794.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.997(6)
_cell_angle_beta                 101.158(7)
_cell_angle_gamma                108.140(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0382(9)
_cell_length_b                   13.6616(10)
_cell_length_c                   13.7094(9)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.43
_cell_volume                     1527.8(2)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_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      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 2 CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.14
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.645
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0475
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                4550
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050314tsi20050301_034123_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_H-M      'P -1 '
_cod_database_code               4309636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.35661(4) 0.82039(3) 0.21054(3) 0.01445(14) Uani 1 1 d . . .
Zn2 Zn 0.05005(4) 0.94298(3) -0.14273(3) 0.01449(15) Uani 1 1 d . . .
P1 P 0.15807(10) 0.90967(6) 0.07873(6) 0.0141(2) Uani 1 1 d . . .
P2 P 0.69851(10) 0.85513(6) 0.16884(6) 0.0155(2) Uani 1 1 d . . .
O1 O 0.0426(3) 0.80712(18) 0.09886(19) 0.0209(5) Uani 1 1 d . . .
H1 H -0.036(5) 0.806(3) 0.127(3) 0.031(11) Uiso 1 1 d . . .
O1W O 0.4514(3) 0.88640(19) -0.08293(17) 0.0225(5) Uani 1 1 d . . .
O2 O 0.3298(3) 0.92294(17) 0.13429(17) 0.0175(5) Uani 1 1 d . . .
O2W O 0.7382(3) 0.6938(2) 0.3321(2) 0.0309(6) Uani 1 1 d . . .
O3 O 0.1452(3) 0.88912(19) -0.03561(17) 0.0210(5) Uani 1 1 d . . .
O4 O 0.1181(3) 1.00625(17) 0.12011(17) 0.0194(5) Uani 1 1 d . . .
O5 O 0.7681(3) 0.97511(18) 0.18432(17) 0.0199(5) Uani 1 1 d . . .
O6 O 0.8250(3) 0.80471(18) 0.19005(17) 0.0208(5) Uani 1 1 d . . .
O7 O 0.6020(3) 0.80154(18) 0.05176(17) 0.0219(5) Uani 1 1 d . . .
H7 H 0.5730 0.8322 0.0325 0.026 Uiso 1 1 d R . .
O8 O 0.5808(3) 0.82806(18) 0.23557(17) 0.0176(5) Uani 1 1 d . . .
N1 N 0.3059(3) 0.8694(2) 0.3426(2) 0.0167(6) Uani 1 1 d . . .
N2 N 0.2717(3) 0.9856(2) 0.4638(2) 0.0158(6) Uani 1 1 d . . .
N3 N 0.2479(3) 0.6637(2) 0.1538(2) 0.0168(6) Uani 1 1 d . . .
N4 N 0.2370(3) 0.5064(2) 0.06746(19) 0.0156(6) Uani 1 1 d . . .
N5 N -0.0687(3) 0.8134(2) -0.2628(2) 0.0184(6) Uani 1 1 d . . .
N6 N -0.1086(3) 0.6785(2) -0.3941(2) 0.0198(6) Uani 1 1 d . . .
C1 C 0.2652(4) 0.9543(2) 0.3641(2) 0.0167(7) Uani 1 1 d . . .
H1A H 0.2346 0.9895 0.3140 0.020 Uiso 1 1 calc R . .
C2 C 0.2270(4) 1.0743(3) 0.5107(3) 0.0208(7) Uani 1 1 d . . .
H2A H 0.302(5) 1.111(3) 0.579(3) 0.028(10) Uiso 1 1 d . . .
H2B H 0.241(5) 1.120(3) 0.461(3) 0.036(11) Uiso 1 1 d . . .
C3 C 0.3197(4) 0.9163(2) 0.5132(2) 0.0156(7) Uani 1 1 d . . .
C4 C 0.3392(4) 0.8419(2) 0.4361(2) 0.0159(7) Uani 1 1 d . . .
C5 C 0.3855(4) 0.7582(3) 0.4585(2) 0.0183(7) Uani 1 1 d . . .
H5A H 0.3955 0.7068 0.4064 0.022 Uiso 1 1 calc R . .
C6 C 0.4162(4) 0.7532(3) 0.5603(3) 0.0207(7) Uani 1 1 d . . .
H6A H 0.4486 0.6976 0.5786 0.025 Uiso 1 1 calc R . .
C7 C 0.4000(4) 0.8295(3) 0.6372(3) 0.0212(7) Uani 1 1 d . . .
H7A H 0.4221 0.8238 0.7062 0.025 Uiso 1 1 calc R . .
C8 C 0.3532(4) 0.9122(3) 0.6159(3) 0.0193(7) Uani 1 1 d . . .
H8A H 0.3443 0.9637 0.6685 0.023 Uiso 1 1 calc R . .
C9 C 0.3115(4) 0.6119(3) 0.0921(2) 0.0186(7) Uani 1 1 d . . .
H9A H 0.4008 0.6466 0.0681 0.022 Uiso 1 1 calc R . .
C10 C 0.2748(4) 0.4271(3) -0.0011(2) 0.0167(7) Uani 1 1 d . . .
H10A H 0.1796 0.3872 -0.0603 0.020 Uiso 1 1 calc R . .
H10B H 0.2983 0.3757 0.0365 0.020 Uiso 1 1 calc R . .
C11 C 0.4191(4) 0.4793(3) -0.0401(2) 0.0179(7) Uani 1 1 d . . .
H11A H 0.4228 0.4269 -0.0985 0.022 Uiso 1 1 calc R . .
H11B H 0.4029 0.5393 -0.0663 0.022 Uiso 1 1 calc R . .
C12 C 0.1119(4) 0.4852(3) 0.1153(2) 0.0161(7) Uani 1 1 d . . .
C13 C 0.1194(4) 0.5844(3) 0.1690(2) 0.0166(7) Uani 1 1 d . . .
C14 C 0.0067(4) 0.5920(3) 0.2233(2) 0.0192(7) Uani 1 1 d . . .
H14A H 0.0114 0.6589 0.2605 0.023 Uiso 1 1 calc R . .
C15 C -0.1117(4) 0.4991(3) 0.2212(2) 0.0193(7) Uani 1 1 d . . .
H15A H -0.1916 0.5020 0.2565 0.023 Uiso 1 1 calc R . .
C16 C -0.1170(4) 0.3987(3) 0.1674(2) 0.0210(7) Uani 1 1 d . . .
H16A H -0.1995 0.3360 0.1686 0.025 Uiso 1 1 calc R . .
C17 C -0.0059(4) 0.3898(3) 0.1135(2) 0.0180(7) Uani 1 1 d . . .
H17A H -0.0093 0.3228 0.0775 0.022 Uiso 1 1 calc R . .
C18 C -0.0124(4) 0.7769(3) -0.3379(3) 0.0208(7) Uani 1 1 d . . .
H18A H 0.0856 0.8162 -0.3509 0.025 Uiso 1 1 calc R . .
C19 C -0.0800(5) 0.6160(3) -0.4831(3) 0.0269(8) Uani 1 1 d . . .
H19A H -0.0054 0.6648 -0.5124 0.032 Uiso 1 1 calc R . .
H19B H -0.1834 0.5786 -0.5366 0.032 Uiso 1 1 calc R . .
C20 C -0.0084(4) 0.5348(3) -0.4534(2) 0.0221(8) Uani 1 1 d . . .
H20A H 0.0990 0.5724 -0.4040 0.027 Uiso 1 1 calc R . .
H20B H -0.0787 0.4894 -0.4192 0.027 Uiso 1 1 calc R . .
C21 C -0.2371(4) 0.6463(3) -0.3505(3) 0.0203(7) Uani 1 1 d . . .
C22 C -0.2104(4) 0.7320(3) -0.2690(2) 0.0168(7) Uani 1 1 d . . .
C23 C -0.3196(4) 0.7285(3) -0.2093(2) 0.0213(7) Uani 1 1 d . . .
H23A H -0.3038 0.7877 -0.1553 0.026 Uiso 1 1 calc R . .
C24 C -0.4508(4) 0.6360(3) -0.2317(3) 0.0261(8) Uani 1 1 d . . .
H24A H -0.5274 0.6313 -0.1924 0.031 Uiso 1 1 calc R . .
C25 C -0.4743(4) 0.5478(3) -0.3118(3) 0.0290(9) Uani 1 1 d . . .
H25A H -0.5653 0.4847 -0.3244 0.035 Uiso 1 1 calc R . .
C26 C -0.3675(4) 0.5511(3) -0.3727(3) 0.0262(8) Uani 1 1 d . . .
H26A H -0.3826 0.4918 -0.4265 0.031 Uiso 1 1 calc R . .
C27A C 0.0712(6) 1.0341(4) 0.5459(5) 0.014(2) Uani 0.628(16) 1 d P . 1
H27A H 0.0867 0.9917 0.5960 0.017 Uiso 0.628(16) 1 calc PR . 1
H27B H 0.0483 1.0957 0.5802 0.017 Uiso 0.628(16) 1 calc PR . 1
C27B C 0.0386(13) 1.0450(8) 0.4781(11) 0.026(4) Uani 0.372(16) 1 d P . 2
H27C H 0.0110 1.1075 0.5043 0.031 Uiso 0.372(16) 1 calc PR . 2
H27D H -0.0015 1.0238 0.4023 0.031 Uiso 0.372(16) 1 calc PR . 2
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
O2 Zn1 O8 108.79(9) . . ?
O2 Zn1 N3 123.31(10) . . ?
O8 Zn1 N3 98.68(10) . . ?
O2 Zn1 N1 103.72(10) . . ?
O8 Zn1 N1 110.86(10) . . ?
N3 Zn1 N1 111.32(11) . . ?
O4 Zn2 O5 122.54(10) 2_575 2_675 ?
O4 Zn2 O3 116.66(10) 2_575 . ?
O5 Zn2 O3 104.02(10) 2_675 . ?
O4 Zn2 N5 102.52(10) 2_575 . ?
O5 Zn2 N5 104.46(10) 2_675 . ?
O3 Zn2 N5 104.64(10) . . ?
O3 P1 O4 113.27(13) . . ?
O3 P1 O2 107.75(13) . . ?
O4 P1 O2 110.55(13) . . ?
O3 P1 O1 108.05(14) . . ?
O4 P1 O1 110.49(13) . . ?
O2 P1 O1 106.46(13) . . ?
O6 P2 O5 113.96(13) . . ?
O6 P2 O8 110.29(12) . . ?
O5 P2 O8 109.54(13) . . ?
O6 P2 O7 105.33(13) . . ?
O5 P2 O7 108.98(13) . . ?
O8 P2 O7 108.54(13) . . ?
O6 P2 H7 121.0 . . ?
O5 P2 H7 93.3 . . ?
O8 P2 H7 107.4 . . ?
O7 P2 H7 17.9 . . ?
P1 O1 H1 124(3) . . ?
P1 O2 Zn1 117.91(13) . . ?
P1 O3 Zn2 132.59(14) . . ?
P1 O4 Zn2 145.45(15) . 2_575 ?
P2 O5 Zn2 128.18(14) . 2_675 ?
P2 O7 H7 111.0 . . ?
P2 O8 Zn1 129.19(13) . . ?
C1 N1 C4 105.2(3) . . ?
C1 N1 Zn1 123.7(2) . . ?
C4 N1 Zn1 129.6(2) . . ?
C1 N2 C3 107.5(3) . . ?
C1 N2 C2 126.1(3) . . ?
C3 N2 C2 126.3(3) . . ?
C9 N3 C13 105.1(3) . . ?
C9 N3 Zn1 119.1(2) . . ?
C13 N3 Zn1 135.6(2) . . ?
C9 N4 C12 107.1(3) . . ?
C9 N4 C10 126.7(3) . . ?
C12 N4 C10 126.1(3) . . ?
C18 N5 C22 105.4(3) . . ?
C18 N5 Zn2 127.5(2) . . ?
C22 N5 Zn2 125.6(2) . . ?
C18 N6 C21 106.9(3) . . ?
C18 N6 C19 126.2(3) . . ?
C21 N6 C19 126.9(3) . . ?
N1 C1 N2 113.1(3) . . ?
N1 C1 H1A 123.4 . . ?
N2 C1 H1A 123.4 . . ?
N2 C2 C27A 111.8(3) . . ?
N2 C2 C27B 110.7(4) . . ?
C27A C2 C27B 36.2(4) . . ?
N2 C2 H2A 110(2) . . ?
C27A C2 H2A 98(2) . . ?
C27B C2 H2A 128(2) . . ?
N2 C2 H2B 102(2) . . ?
C27A C2 H2B 124(3) . . ?
C27B C2 H2B 91(3) . . ?
H2A C2 H2B 111(3) . . ?
N2 C3 C8 133.0(3) . . ?
N2 C3 C4 105.6(3) . . ?
C8 C3 C4 121.3(3) . . ?
C5 C4 N1 130.1(3) . . ?
C5 C4 C3 121.4(3) . . ?
N1 C4 C3 108.5(3) . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5A 121.4 . . ?
C4 C5 H5A 121.4 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C7 C8 C3 116.7(3) . . ?
C7 C8 H8A 121.7 . . ?
C3 C8 H8A 121.7 . . ?
N3 C9 N4 113.2(3) . . ?
N3 C9 H9A 123.4 . . ?
N4 C9 H9A 123.4 . . ?
N4 C10 C11 111.6(3) . . ?
N4 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N4 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C11 C10 114.5(3) 2_665 . ?
C11 C11 H11A 108.6 2_665 . ?
C10 C11 H11A 108.6 . . ?
C11 C11 H11B 108.6 2_665 . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N4 C12 C17 131.5(3) . . ?
N4 C12 C13 105.8(3) . . ?
C17 C12 C13 122.7(3) . . ?
C14 C13 N3 130.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
N3 C13 C12 108.7(3) . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.2 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C12 115.9(3) . . ?
C16 C17 H17A 122.1 . . ?
C12 C17 H17A 122.1 . . ?
N5 C18 N6 113.0(3) . . ?
N5 C18 H18A 123.5 . . ?
N6 C18 H18A 123.5 . . ?
N6 C19 C20 111.9(3) . . ?
N6 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C20 C19 111.5(3) 2_564 . ?
C20 C20 H20A 109.3 2_564 . ?
C19 C20 H20A 109.3 . . ?
C20 C20 H20B 109.3 2_564 . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 C26 132.3(3) . . ?
N6 C21 C22 105.4(3) . . ?
C26 C21 C22 122.2(3) . . ?
N5 C22 C23 129.5(3) . . ?
N5 C22 C21 109.4(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 117.3(3) . . ?
C24 C23 H23A 121.3 . . ?
C22 C23 H23A 121.3 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 116.2(3) . . ?
C25 C26 H26A 121.9 . . ?
C21 C26 H26A 121.9 . . ?
C27A C27A C2 110.5(6) 2_576 . ?
C27A C27A H27A 109.5 2_576 . ?
C2 C27A H27A 109.5 . . ?
C27A C27A H27B 109.5 2_576 . ?
C2 C27A H27B 109.5 . . ?
H27A C27A H27B 108.1 . . ?
C27B C27B C2 108.8(13) 2_576 . ?
C27B C27B H27C 109.9 2_576 . ?
C2 C27B H27C 109.9 . . ?
C27B C27B H27D 109.9 2_576 . ?
C2 C27B H27D 109.9 . . ?
H27C C27B H27D 108.3 . . ?
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
Zn1 O2 1.933(2) . ?
Zn1 O8 1.955(2) . ?
Zn1 N3 1.992(3) . ?
Zn1 N1 2.007(3) . ?
Zn2 O4 1.911(2) 2_575 ?
Zn2 O5 1.928(2) 2_675 ?
Zn2 O3 1.928(2) . ?
Zn2 N5 2.029(3) . ?
P1 O3 1.519(2) . ?
P1 O4 1.520(2) . ?
P1 O2 1.530(2) . ?
P1 O1 1.570(2) . ?
P2 O6 1.516(2) . ?
P2 O5 1.521(2) . ?
P2 O8 1.534(2) . ?
P2 O7 1.589(2) . ?
P2 H7 1.9065 . ?
O1 H1 0.87(4) . ?
O4 Zn2 1.911(2) 2_575 ?
O5 Zn2 1.928(2) 2_675 ?
O7 H7 0.6276 . ?
N1 C1 1.325(4) . ?
N1 C4 1.400(4) . ?
N2 C1 1.345(4) . ?
N2 C3 1.380(4) . ?
N2 C2 1.478(4) . ?
N3 C9 1.334(4) . ?
N3 C13 1.398(4) . ?
N4 C9 1.336(4) . ?
N4 C12 1.393(4) . ?
N4 C10 1.475(4) . ?
N5 C18 1.322(4) . ?
N5 C22 1.387(4) . ?
N6 C18 1.346(4) . ?
N6 C21 1.392(4) . ?
N6 C19 1.478(4) . ?
C1 H1A 0.9500 . ?
C2 C27A 1.545(6) . ?
C2 C27B 1.574(11) . ?
C2 H2A 0.98(4) . ?
C2 H2B 1.00(4) . ?
C3 C8 1.397(5) . ?
C3 C4 1.412(4) . ?
C4 C5 1.396(5) . ?
C5 C6 1.387(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.521(6) 2_665 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.397(4) . ?
C12 C13 1.400(5) . ?
C13 C14 1.391(5) . ?
C14 C15 1.373(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.422(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.517(6) 2_564 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.394(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.412(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27A C27A 1.526(13) 2_576 ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27B C27B 1.50(2) 2_576 ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
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
O3 P1 O2 Zn1 -116.90(14) . . . . ?
O4 P1 O2 Zn1 118.84(14) . . . . ?
O1 P1 O2 Zn1 -1.19(18) . . . . ?
O8 Zn1 O2 P1 162.24(13) . . . . ?
N3 Zn1 O2 P1 47.76(18) . . . . ?
N1 Zn1 O2 P1 -79.71(16) . . . . ?
O4 P1 O3 Zn2 -13.9(2) . . . . ?
O2 P1 O3 Zn2 -136.54(18) . . . . ?
O1 P1 O3 Zn2 108.8(2) . . . . ?
O4 Zn2 O3 P1 -24.1(2) 2_575 . . . ?
O5 Zn2 O3 P1 114.1(2) 2_675 . . . ?
N5 Zn2 O3 P1 -136.5(2) . . . . ?
O3 P1 O4 Zn2 86.9(3) . . . 2_575 ?
O2 P1 O4 Zn2 -152.1(2) . . . 2_575 ?
O1 P1 O4 Zn2 -34.5(3) . . . 2_575 ?
O6 P2 O5 Zn2 42.9(2) . . . 2_675 ?
O8 P2 O5 Zn2 166.94(15) . . . 2_675 ?
O7 P2 O5 Zn2 -74.4(2) . . . 2_675 ?
O6 P2 O8 Zn1 -154.13(16) . . . . ?
O5 P2 O8 Zn1 79.7(2) . . . . ?
O7 P2 O8 Zn1 -39.2(2) . . . . ?
O2 Zn1 O8 P2 -32.0(2) . . . . ?
N3 Zn1 O8 P2 97.73(18) . . . . ?
N1 Zn1 O8 P2 -145.41(17) . . . . ?
O2 Zn1 N1 C1 -0.2(3) . . . . ?
O8 Zn1 N1 C1 116.4(3) . . . . ?
N3 Zn1 N1 C1 -134.8(3) . . . . ?
O2 Zn1 N1 C4 -164.0(3) . . . . ?
O8 Zn1 N1 C4 -47.4(3) . . . . ?
N3 Zn1 N1 C4 61.4(3) . . . . ?
O2 Zn1 N3 C9 81.1(3) . . . . ?
O8 Zn1 N3 C9 -38.2(2) . . . . ?
N1 Zn1 N3 C9 -154.7(2) . . . . ?
O2 Zn1 N3 C13 -106.3(3) . . . . ?
O8 Zn1 N3 C13 134.4(3) . . . . ?
N1 Zn1 N3 C13 17.9(3) . . . . ?
O4 Zn2 N5 C18 146.5(3) 2_575 . . . ?
O5 Zn2 N5 C18 17.7(3) 2_675 . . . ?
O3 Zn2 N5 C18 -91.3(3) . . . . ?
O4 Zn2 N5 C22 -49.9(3) 2_575 . . . ?
O5 Zn2 N5 C22 -178.6(2) 2_675 . . . ?
O3 Zn2 N5 C22 72.3(3) . . . . ?
C4 N1 C1 N2 1.0(4) . . . . ?
Zn1 N1 C1 N2 -166.1(2) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C2 N2 C1 N1 -177.2(3) . . . . ?
C1 N2 C2 C27A 110.5(4) . . . . ?
C3 N2 C2 C27A -65.9(5) . . . . ?
C1 N2 C2 C27B 71.6(7) . . . . ?
C3 N2 C2 C27B -104.8(7) . . . . ?
C1 N2 C3 C8 176.9(3) . . . . ?
C2 N2 C3 C8 -6.2(5) . . . . ?
C1 N2 C3 C4 -0.6(3) . . . . ?
C2 N2 C3 C4 176.3(3) . . . . ?
C1 N1 C4 C5 179.0(3) . . . . ?
Zn1 N1 C4 C5 -14.9(5) . . . . ?
C1 N1 C4 C3 -1.4(3) . . . . ?
Zn1 N1 C4 C3 164.7(2) . . . . ?
N2 C3 C4 C5 -179.1(3) . . . . ?
C8 C3 C4 C5 3.1(5) . . . . ?
N2 C3 C4 N1 1.2(3) . . . . ?
C8 C3 C4 N1 -176.6(3) . . . . ?
N1 C4 C5 C6 177.7(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C3 0.9(5) . . . . ?
N2 C3 C8 C7 -179.6(3) . . . . ?
C4 C3 C8 C7 -2.5(5) . . . . ?
C13 N3 C9 N4 -0.9(4) . . . . ?
Zn1 N3 C9 N4 173.7(2) . . . . ?
C12 N4 C9 N3 0.8(4) . . . . ?
C10 N4 C9 N3 178.3(3) . . . . ?
C9 N4 C10 C11 2.4(4) . . . . ?
C12 N4 C10 C11 179.4(3) . . . . ?
N4 C10 C11 C11 72.8(4) . . . 2_665 ?
C9 N4 C12 C17 178.1(3) . . . . ?
C10 N4 C12 C17 0.5(5) . . . . ?
C9 N4 C12 C13 -0.3(3) . . . . ?
C10 N4 C12 C13 -177.8(3) . . . . ?
C9 N3 C13 C14 -177.4(3) . . . . ?
Zn1 N3 C13 C14 9.3(5) . . . . ?
C9 N3 C13 C12 0.7(3) . . . . ?
Zn1 N3 C13 C12 -172.6(2) . . . . ?
N4 C12 C13 C14 178.0(3) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
N4 C12 C13 N3 -0.3(3) . . . . ?
C17 C12 C13 N3 -178.8(3) . . . . ?
N3 C13 C14 C15 177.3(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
N4 C12 C17 C16 -177.4(3) . . . . ?
C13 C12 C17 C16 0.7(5) . . . . ?
C22 N5 C18 N6 1.2(4) . . . . ?
Zn2 N5 C18 N6 167.5(2) . . . . ?
C21 N6 C18 N5 -1.6(4) . . . . ?
C19 N6 C18 N5 179.9(3) . . . . ?
C18 N6 C19 C20 99.3(4) . . . . ?
C21 N6 C19 C20 -78.8(4) . . . . ?
N6 C19 C20 C20 175.6(4) . . . 2_564 ?
C18 N6 C21 C26 -176.3(3) . . . . ?
C19 N6 C21 C26 2.1(6) . . . . ?
C18 N6 C21 C22 1.3(3) . . . . ?
C19 N6 C21 C22 179.8(3) . . . . ?
C18 N5 C22 C23 -179.0(3) . . . . ?
Zn2 N5 C22 C23 14.4(5) . . . . ?
C18 N5 C22 C21 -0.3(4) . . . . ?
Zn2 N5 C22 C21 -166.9(2) . . . . ?
N6 C21 C22 N5 -0.7(3) . . . . ?
C26 C21 C22 N5 177.3(3) . . . . ?
N6 C21 C22 C23 178.2(3) . . . . ?
C26 C21 C22 C23 -3.9(5) . . . . ?
N5 C22 C23 C24 -179.2(3) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
N6 C21 C26 C25 -179.9(3) . . . . ?
C22 C21 C26 C25 2.8(5) . . . . ?
N2 C2 C27A C27A -62.3(7) . . . 2_576 ?
C27B C2 C27A C27A 33.4(7) . . . 2_576 ?
N2 C2 C27B C27B 65.2(12) . . . 2_576 ?
C27A C2 C27B C27B -33.7(9) . . . 2_576 ?
