#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/25/2212569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212569
loop_
_publ_author_name
'Welte, William B.'
'Tiekink, Edward R. T.'
_publ_section_title
;catena-Poly[[bis(O,O'-diisopropyl
 dithiophosphato-κ²S,S')zinc(II)]-μ-1,2-di-4-pyridylethylene-κ²N:N']
;
_journal_coeditor_code           HB2287
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m790
_journal_page_last               m792
_journal_paper_doi               10.1107/S1600536807005995
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C6 H14 O2 P S2)2 (C12 H10 N2)]'
_chemical_formula_moiety         'C24 H38 N2 O4 P2 S4 Zn'
_chemical_formula_sum            'C24 H38 N2 O4 P2 S4 Zn'
_chemical_formula_weight         674.11
_chemical_name_systematic
;
catena-Poly[[bis(O,O'-diisopropyl dithiophosphato-κ²S,S')zinc(II)]-
μ-1,2-di-4-pyridylethylene-κ²N:N']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 109.289(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.003(3)
_cell_length_b                   7.5378(8)
_cell_length_c                   21.517(3)
_cell_measurement_reflns_used    11449
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3215.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku AFC-12 Κ/SATURN 724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59374
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.040
_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)+(0.036P)²+3.7376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                6624
_reflns_number_total             7241
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212569
_cod_database_fobs_code          2212569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.226696(13) 0.22212(3) 0.014103(12) 0.01543(8) Uani d . 1 . .
S S1 0.27724(3) -0.05152(7) 0.02766(3) 0.02050(13) Uani d . 1 . .
S S2 0.40680(3) 0.24158(8) 0.07172(3) 0.02227(13) Uani d . 1 . .
S S3 0.11021(3) 0.21478(8) -0.01270(3) 0.02077(13) Uani d . 1 A .
S S4 0.13633(3) 0.11399(8) -0.15677(3) 0.02424(14) Uani d . 1 A .
P P1 0.37041(3) 0.01495(8) 0.08770(3) 0.01752(13) Uani d . 1 . .
P P2 0.08473(3) 0.07415(8) -0.09775(3) 0.01779(13) Uani d . 1 . .
O O1 0.41848(8) -0.1497(2) 0.08807(8) 0.0215(3) Uani d . 1 . .
O O2 0.36599(8) -0.0034(2) 0.16014(7) 0.0202(3) Uani d . 1 . .
O O3 0.08756(8) -0.1326(2) -0.08169(8) 0.0208(3) Uani d . 1 A .
N N1 0.24930(9) 0.3870(2) -0.05046(9) 0.0164(4) Uani d . 1 . .
N N2 0.24570(10) 1.1417(2) -0.39843(9) 0.0184(4) Uani d . 1 . .
C C1 0.45195(12) -0.1697(3) 0.03842(11) 0.0227(5) Uani d . 1 . .
H H1 0.4581 -0.0501 0.0211 0.027 Uiso calc R 1 . .
C C2 0.40914(17) -0.2830(5) -0.01741(16) 0.0511(9) Uani d . 1 . .
H H2A 0.3657 -0.2242 -0.0386 0.077 Uiso calc R 1 . .
H H2B 0.4014 -0.3986 -0.0003 0.077 Uiso calc R 1 . .
H H2C 0.4324 -0.2999 -0.0497 0.077 Uiso calc R 1 . .
C C3 0.51945(16) -0.2501(5) 0.07248(15) 0.0546(10) Uani d . 1 . .
H H3A 0.5456 -0.1713 0.1080 0.082 Uiso calc R 1 . .
H H3B 0.5435 -0.2665 0.0408 0.082 Uiso calc R 1 . .
H H3C 0.5136 -0.3653 0.0910 0.082 Uiso calc R 1 . .
C C4 0.42479(12) 0.0476(4) 0.21694(11) 0.0254(5) Uani d . 1 . .
H H4 0.4651 0.0604 0.2023 0.030 Uiso calc R 1 . .
C C5 0.40946(14) 0.2243(4) 0.24183(13) 0.0331(6) Uani d . 1 . .
H H5A 0.4024 0.3137 0.2071 0.050 Uiso calc R 1 . .
H H5B 0.4474 0.2599 0.2804 0.050 Uiso calc R 1 . .
H H5C 0.3686 0.2139 0.2541 0.050 Uiso calc R 1 . .
C C6 0.43715(13) -0.1008(4) 0.26674(13) 0.0366(7) Uani d . 1 . .
H H6A 0.4472 -0.2105 0.2474 0.055 Uiso calc R 1 . .
H H6B 0.3968 -0.1182 0.2793 0.055 Uiso calc R 1 . .
H H6C 0.4754 -0.0700 0.3058 0.055 Uiso calc R 1 . .
C C7 0.04687(13) -0.2062(3) -0.04336(13) 0.0253(5) Uani d . 1 . .
H H7 0.0143 -0.1139 -0.0392 0.030 Uiso calc R 1 A .
C C8 0.00817(14) -0.3606(3) -0.08198(14) 0.0336(6) Uani d . 1 A .
H H8A -0.0211 -0.3194 -0.1252 0.050 Uiso calc R 1 . .
H H8B -0.0195 -0.4139 -0.0581 0.050 Uiso calc R 1 . .
H H8C 0.0398 -0.4493 -0.0879 0.050 Uiso calc R 1 . .
C C9 0.09308(14) -0.2561(4) 0.02443(13) 0.0311(6) Uani d . 1 A .
H H9A 0.1164 -0.1499 0.0471 0.047 Uiso calc R 1 . .
H H9B 0.1264 -0.3427 0.0206 0.047 Uiso calc R 1 . .
H H9C 0.0665 -0.3081 0.0497 0.047 Uiso calc R 1 . .
O O4 0.00705(8) 0.1234(2) -0.12701(8) 0.0289(4) Uani d PD 0.647(12) A 1
C C10 -0.03507(12) 0.0673(4) -0.19183(11) 0.0416(7) Uani d PD 0.647(12) A 1
H H10 -0.0126 -0.0419 -0.2010 0.050 Uiso calc PR 0.647(12) A 1
C C11 -0.10046(13) 0.0032(5) -0.18670(18) 0.0515(9) Uani d PD 0.647(12) A 1
H H11A -0.0917 -0.0734 -0.1480 0.077 Uiso calc PR 0.647(12) A 1
H H11B -0.1249 -0.0640 -0.2264 0.077 Uiso calc PR 0.647(12) A 1
H H11C -0.1277 0.1051 -0.1824 0.077 Uiso calc PR 0.647(12) A 1
C C12 -0.0413(2) 0.1837(10) -0.2476(3) 0.060(3) Uani d PD 0.647(12) A 1
H H12A 0.0037 0.2178 -0.2476 0.090 Uiso calc PR 0.647(12) A 1
H H12B -0.0666 0.2903 -0.2441 0.090 Uiso calc PR 0.647(12) A 1
H H12C -0.0653 0.1214 -0.2887 0.090 Uiso calc PR 0.647(12) A 1
O O4' 0.00705(8) 0.1234(2) -0.12701(8) 0.0289(4) Uani d PD 0.353(12) A 2
C C10' -0.03507(12) 0.0673(4) -0.19183(11) 0.0416(7) Uani d PD 0.353(12) A 2
H H10' -0.0138 -0.0037 -0.2189 0.050 Uiso calc PR 0.353(12) A 2
C C11' -0.10046(13) 0.0032(5) -0.18670(18) 0.0515(9) Uani d PD 0.353(12) A 2
H H11D -0.0956 -0.1203 -0.1717 0.077 Uiso calc PR 0.353(12) A 2
H H11E -0.1356 0.0111 -0.2299 0.077 Uiso calc PR 0.353(12) A 2
H H11F -0.1130 0.0770 -0.1551 0.077 Uiso calc PR 0.353(12) A 2
C C12' -0.0527(8) 0.2612(10) -0.2109(9) 0.084(5) Uiso d PD 0.353(12) A 2
H H12D -0.0138 0.3205 -0.2173 0.126 Uiso calc PR 0.353(12) A 2
H H12E -0.0645 0.3211 -0.1758 0.126 Uiso calc PR 0.353(12) A 2
H H12F -0.0912 0.2663 -0.2519 0.126 Uiso calc PR 0.353(12) A 2
C C13 0.28773(11) 0.3296(3) -0.08543(11) 0.0181(4) Uani d . 1 . .
H H13 0.3122 0.2221 -0.0729 0.022 Uiso calc R 1 . .
C C14 0.29286(11) 0.4219(3) -0.13905(11) 0.0201(5) Uani d . 1 . .
H H14 0.3199 0.3764 -0.1631 0.024 Uiso calc R 1 . .
C C15 0.25850(11) 0.5814(3) -0.15790(10) 0.0166(4) Uani d . 1 . .
C C16 0.21898(11) 0.6413(3) -0.12101(11) 0.0182(4) Uani d . 1 . .
H H16 0.1948 0.7497 -0.1319 0.022 Uiso calc R 1 . .
C C17 0.21569(11) 0.5406(3) -0.06877(11) 0.0183(4) Uani d . 1 . .
H H17 0.1883 0.5818 -0.0444 0.022 Uiso calc R 1 . .
C C18 0.26351(11) 0.6785(3) -0.21545(11) 0.0190(5) Uani d . 1 . .
H H18 0.2803 0.6161 -0.2452 0.023 Uiso calc R 1 . .
C C19 0.24618(12) 0.8478(3) -0.22872(11) 0.0215(5) Uani d . 1 . .
H H19 0.2311 0.9104 -0.1978 0.026 Uiso calc R 1 . .
C C20 0.24831(12) 0.9463(3) -0.28694(11) 0.0200(5) Uani d . 1 . .
C C21 0.22011(13) 1.1156(3) -0.29854(12) 0.0253(5) Uani d . 1 . .
H H21 0.2015 1.1676 -0.2681 0.030 Uiso calc R 1 . .
C C22 0.21921(13) 1.2077(3) -0.35440(12) 0.0244(5) Uani d . 1 . .
H H22 0.1991 1.3221 -0.3619 0.029 Uiso calc R 1 . .
C C23 0.27455(12) 0.9810(3) -0.38683(11) 0.0204(5) Uani d . 1 . .
H H23 0.2942 0.9342 -0.4173 0.024 Uiso calc R 1 . .
C C24 0.27688(12) 0.8806(3) -0.33238(11) 0.0216(5) Uani d . 1 . .
H H24 0.2979 0.7673 -0.3259 0.026 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Zn S3 . . 114.56(2) y
S1 Zn N1 . . 115.71(5) y
S1 Zn N2 . 4_576 112.92(6) y
S3 Zn N1 . . 108.03(5) y
S3 Zn N2 . 4_576 96.25(5) y
N1 Zn N2 . 4_576 107.48(7) y
N1 Zn S2 . . 75.68(5) ?
N2 Zn S2 4_576 . 78.44(5) ?
S1 Zn S2 . . 66.445(18) ?
S3 Zn S2 . . 174.35(2) ?
N1 Zn S4 . . 66.88(5) ?
N2 Zn S4 4_576 . 156.11(6) ?
S1 Zn S4 . . 89.544(19) ?
S3 Zn S4 . . 65.637(18) ?
S2 Zn S4 . . 120.001(15) ?
Zn S1 P1 . . 99.68(3) y
Zn S2 P1 . . 65.99(2) y
Zn S3 P2 . . 100.31(3) y
Zn S4 P2 . . 65.87(3) y
O1 P1 O2 . . 99.69(9) ?
O1 P1 S2 . . 113.44(7) ?
O2 P1 S2 . . 113.62(7) ?
O1 P1 S1 . . 106.70(7) ?
O2 P1 S1 . . 104.27(6) ?
S2 P1 S1 . . 117.28(4) ?
O4' P2 O3 . . 105.94(9) ?
O4 P2 O3 . . 105.94(9) ?
O4' P2 S4 . . 115.23(7) ?
O4 P2 S4 . . 115.23(7) ?
O3 P2 S4 . . 107.67(6) ?
O4' P2 S3 . . 99.56(7) ?
O4 P2 S3 . . 99.56(7) ?
O3 P2 S3 . . 109.62(7) ?
S4 P2 S3 . . 118.06(4) ?
C1 O1 P1 . . 121.99(14) ?
C4 O2 P1 . . 118.94(13) ?
C7 O3 P2 . . 120.06(14) ?
C13 N1 C17 . . 117.85(19) ?
C13 N1 Zn . . 120.30(15) ?
C17 N1 Zn . . 120.52(14) ?
C22 N2 C23 . . 118.10(19) ?
C22 N2 Zn . 4_575 117.28(15) ?
C23 N2 Zn . 4_575 123.97(15) ?
O1 C1 C3 . . 106.85(19) ?
O1 C1 C2 . . 109.6(2) ?
C3 C1 C2 . . 112.4(3) ?
O1 C1 H1 . . 109.3 ?
C3 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O2 C4 C5 . . 107.8(2) ?
O2 C4 C6 . . 107.2(2) ?
C5 C4 C6 . . 114.1(2) ?
O2 C4 H4 . . 109.2 ?
C5 C4 H4 . . 109.2 ?
C6 C4 H4 . . 109.2 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O3 C7 C8 . . 106.8(2) ?
O3 C7 C9 . . 109.1(2) ?
C8 C7 C9 . . 113.5(2) ?
O3 C7 H7 . . 109.1 ?
C8 C7 H7 . . 109.1 ?
C9 C7 H7 . . 109.1 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 O4 P2 . . 122.39(16) ?
C12 C10 O4 . . 118.6(4) ?
C12 C10 C11 . . 114.9(3) ?
O4 C10 C11 . . 107.9(2) ?
C12 C10 H10 . . 104.7 ?
O4 C10 H10 . . 104.7 ?
C11 C10 H10 . . 104.7 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C10' O4' P2 . . 122.39(16) ?
O4' C10' C11' . . 107.9(2) ?
O4' C10' C12' . . 89.8(7) ?
C11' C10' C12' . . 100.4(7) ?
O4' C10' H10' . . 118.0 ?
C11' C10' H10' . . 118.0 ?
C12' C10' H10' . . 118.0 ?
C10' C11' H11D . . 109.5 ?
C10' C11' H11E . . 109.5 ?
H11D C11' H11E . . 109.5 ?
C10' C11' H11F . . 109.5 ?
H11D C11' H11F . . 109.5 ?
H11E C11' H11F . . 109.5 ?
C10' C12' H12D . . 109.5 ?
C10' C12' H12E . . 109.5 ?
H12D C12' H12E . . 109.5 ?
C10' C12' H12F . . 109.5 ?
H12D C12' H12F . . 109.5 ?
H12E C12' H12F . . 109.5 ?
N1 C13 C14 . . 122.2(2) ?
N1 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 120.1(2) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 117.4(2) ?
C14 C15 C18 . . 120.0(2) ?
C16 C15 C18 . . 122.5(2) ?
C15 C16 C17 . . 119.0(2) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
N1 C17 C16 . . 123.4(2) ?
N1 C17 H17 . . 118.3 ?
C16 C17 H17 . . 118.3 ?
C19 C18 C15 . . 124.5(2) ?
C19 C18 H18 . . 117.7 ?
C15 C18 H18 . . 117.7 ?
C18 C19 C20 . . 125.7(2) ?
C18 C19 H19 . . 117.1 ?
C20 C19 H19 . . 117.1 ?
C24 C20 C21 . . 117.0(2) ?
C24 C20 C19 . . 124.0(2) ?
C21 C20 C19 . . 119.0(2) ?
C20 C21 C22 . . 119.9(2) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
N2 C22 C21 . . 122.5(2) ?
N2 C22 H22 . . 118.8 ?
C21 C22 H22 . . 118.8 ?
N2 C23 C24 . . 122.7(2) ?
N2 C23 H23 . . 118.7 ?
C24 C23 H23 . . 118.7 ?
C20 C24 C23 . . 119.8(2) ?
C20 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn S1 . 2.2939(6) y
Zn S3 . 2.3215(7) y
Zn N1 . 2.0338(18) y
Zn N2 4_576 2.0638(18) y
Zn S2 . 3.5735(8) n
Zn S4 . 3.6296(8) n
S1 P1 . 2.0196(8) n
S2 P1 . 1.9480(8) n
S3 P2 . 2.0278(8) n
S4 P2 . 1.9460(8) n
P1 O1 . 1.5986(17) ?
P1 O2 . 1.5977(16) ?
P2 O4' . 1.5867(17) ?
P2 O4 . 1.5867(17) ?
P2 O3 . 1.5932(17) ?
O1 C1 . 1.468(3) ?
O2 C4 . 1.473(3) ?
O3 C7 . 1.478(3) ?
N1 C13 . 1.344(3) ?
N1 C17 . 1.345(3) ?
N2 C22 . 1.343(3) ?
N2 C23 . 1.340(3) ?
N2 Zn 4_575 2.0638(18) ?
C1 C3 . 1.493(4) ?
C1 C2 . 1.506(4) ?
C1 H1 . 1.0000 ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 C5 . 1.509(4) ?
C4 C6 . 1.511(4) ?
C4 H4 . 1.0000 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.504(4) ?
C7 C9 . 1.509(4) ?
C7 H7 . 1.0000 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
O4 C10 . 1.446(2) ?
C10 C12 . 1.458(4) ?
C10 C11 . 1.494(3) ?
C10 H10 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
O4' C10' . 1.446(2) ?
C10' C11' . 1.494(3) ?
C10' C12' . 1.530(5) ?
C10' H10' . 1.0000 ?
C11' H11D . 0.9800 ?
C11' H11E . 0.9800 ?
C11' H11F . 0.9800 ?
C12' H12D . 0.9800 ?
C12' H12E . 0.9800 ?
C12' H12F . 0.9800 ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.392(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.399(3) ?
C15 C18 . 1.472(3) ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 C19 . 1.332(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.469(3) ?
C19 H19 . 0.9500 ?
C20 C24 . 1.396(3) ?
C20 C21 . 1.394(3) ?
C21 C22 . 1.383(3) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.382(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C24 H24 O2 4_565 0.95 2.53 3.437(3) 161 y
C19 H19 S4 1_565 0.95 2.87 3.756(3) 155 y
