#------------------------------------------------------------------------------
#$Date: 2021-02-19 07:24:27 +0200 (Fri, 19 Feb 2021) $
#$Revision: 262085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242295.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_7242295
loop_
_publ_author_name
'Dębowski, Maciej'
'Florjańczyk, Zbigniew'
'Ostrowski, Andrzej'
'Guńka, Piotr A.'
'Zachara, Janusz'
'Krztoń-Maziopa, Anna'
'Chazarkiewicz, Jakub'
'Iuliano, Anna'
'Plichta, Andrzej'
_publ_section_title
;
 1D and 2D hybrid polymers based on zinc phenylphosphates: synthesis,
 characterization and applications in electroactive materials
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7873
_journal_page_last               7885
_journal_paper_doi               10.1039/D0RA09493E
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H20 O8 P2 Zn'
_chemical_formula_sum            'C24 H20 O8 P2 Zn'
_chemical_formula_weight         563.71
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.7815(3)
_cell_length_b                   12.7815(3)
_cell_length_c                   12.6563(3)
_cell_measurement_reflns_used    17945
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      31.3419
_cell_measurement_theta_min      3.5643
_cell_volume                     1790.61(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   51.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047   38.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -49.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047 -166.0000   58.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00    9.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00   -1.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00    9.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  116.0000  -66.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   72.00  106.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  179.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   45.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   58.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047   57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
  9 omega  -92.00   10.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega  -95.00   17.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 11 omega  -92.00   10.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -38.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00   59.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   56.00  106.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  179.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega  -90.00  -65.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4047  -57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   -4.00   59.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7172  -99.0000  120.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0061661000
_diffrn_orient_matrix_UB_12      0.0486340000
_diffrn_orient_matrix_UB_13      -0.0194948000
_diffrn_orient_matrix_UB_21      0.0130471000
_diffrn_orient_matrix_UB_22      -0.0115278000
_diffrn_orient_matrix_UB_23      -0.0517792000
_diffrn_orient_matrix_UB_31      -0.0624434000
_diffrn_orient_matrix_UB_32      -0.0400566000
_diffrn_orient_matrix_UB_33      -0.0089277000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.970
_diffrn_reflns_theta_min         3.571
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+0.0684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6805
_reflns_number_total             6906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09493e2.cif
_cod_data_source_block           pg25_zndpp01
_cod_original_cell_volume        1790.60(9)
_cod_database_code               7242295
_chemical_oxdiff_formula         'Zn P2 O8 C24 H20'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.81
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6969(9) 0.3031(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2012-04-18
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.02054(3) 0.03982(3) 0.32340(3) 0.01314(7) Uani 1 1 d . . . . .
P1 P -0.04185(8) 0.16429(8) 0.53843(6) 0.01577(15) Uani 1 1 d . . . . .
P2 P -0.03501(8) 0.16496(7) 0.11090(6) 0.01372(15) Uani 1 1 d . . . . .
O1 O -0.0789(3) 0.0808(3) 0.4465(2) 0.0280(6) Uani 1 1 d . . . . .
O2 O 0.0396(2) 0.1552(2) 0.6178(2) 0.0176(5) Uani 1 1 d . . . . .
O3 O 0.0175(2) 0.3008(2) 0.5012(2) 0.0277(6) Uani 1 1 d . . . . .
O4 O -0.1640(2) 0.1421(2) 0.58923(18) 0.0186(5) Uani 1 1 d . . . . .
O5 O 0.0239(2) 0.1578(2) 0.2109(2) 0.0168(5) Uani 1 1 d . . . . .
O6 O -0.0411(2) 0.0871(2) 0.02125(19) 0.0197(5) Uani 1 1 d . . . . .
O7 O 0.0279(2) 0.3018(2) 0.07353(18) 0.0180(5) Uani 1 1 d . . . . .
O8 O -0.1687(2) 0.1375(2) 0.13227(17) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.1423(3) 0.3761(3) 0.4927(3) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.2009(3) 0.3755(3) 0.4006(3) 0.0219(7) Uani 1 1 d . . . . .
H2 H 0.1577 0.3217 0.3444 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3233(4) 0.4550(4) 0.3925(3) 0.0289(8) Uani 1 1 d . . . . .
H3 H 0.3653 0.4554 0.3303 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3862(4) 0.5346(4) 0.4744(4) 0.0343(9) Uani 1 1 d . . . . .
H4 H 0.4708 0.5882 0.4685 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3261(5) 0.5357(4) 0.5631(4) 0.0355(10) Uani 1 1 d . . . . .
H5 H 0.3687 0.5921 0.6178 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2034(5) 0.4550(4) 0.5742(3) 0.0311(9) Uani 1 1 d . . . . .
H6 H 0.1622 0.4541 0.6369 0.037 Uiso 1 1 calc R . . . .
C7 C -0.1664(3) 0.1947(3) 0.6861(3) 0.0189(7) Uani 1 1 d . . . . .
C8 C -0.1432(4) 0.3122(4) 0.6880(4) 0.0342(9) Uani 1 1 d . . . . .
H8 H -0.1204 0.3604 0.6260 0.041 Uiso 1 1 calc R . . . .
C9 C -0.1547(5) 0.3573(5) 0.7858(6) 0.0555(17) Uani 1 1 d . . . . .
H9 H -0.1386 0.4382 0.7901 0.067 Uiso 1 1 calc R . . . .
C10 C -0.1885(5) 0.2877(7) 0.8746(4) 0.0576(19) Uani 1 1 d . . . . .
H10 H -0.1959 0.3202 0.9398 0.069 Uiso 1 1 calc R . . . .
C11 C -0.2120(4) 0.1692(6) 0.8698(3) 0.0450(13) Uani 1 1 d . . . . .
H11 H -0.2359 0.1206 0.9316 0.054 Uiso 1 1 calc R . . . .
C12 C -0.2006(4) 0.1221(4) 0.7744(3) 0.0274(8) Uani 1 1 d . . . . .
H12 H -0.2160 0.0414 0.7702 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1400(3) 0.3589(3) 0.0223(3) 0.0163(6) Uani 1 1 d . . . . .
C14 C 0.1480(4) 0.3352(3) -0.0824(3) 0.0219(7) Uani 1 1 d . . . . .
H14 H 0.0789 0.2770 -0.1200 0.026 Uiso 1 1 calc R . . . .
C15 C 0.2601(4) 0.3986(4) -0.1321(3) 0.0313(9) Uani 1 1 d . . . . .
H15 H 0.2676 0.3831 -0.2043 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3600(4) 0.4834(4) -0.0777(4) 0.0366(10) Uani 1 1 d . . . . .
H16 H 0.4360 0.5261 -0.1123 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3498(4) 0.5065(4) 0.0275(4) 0.0361(10) Uani 1 1 d . . . . .
H17 H 0.4188 0.5657 0.0646 0.043 Uiso 1 1 calc R . . . .
C18 C 0.2398(4) 0.4442(4) 0.0794(3) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.2325 0.4591 0.1518 0.032 Uiso 1 1 calc R . . . .
C19 C -0.1969(3) 0.1838(3) 0.2219(3) 0.0166(6) Uani 1 1 d . . . . .
C20 C -0.2752(3) 0.1015(3) 0.2952(3) 0.0219(7) Uani 1 1 d . . . . .
H20 H -0.3058 0.0173 0.2859 0.026 Uiso 1 1 calc R . . . .
C21 C -0.3080(4) 0.1443(4) 0.3822(3) 0.0272(8) Uani 1 1 d . . . . .
H21 H -0.3617 0.0890 0.4332 0.033 Uiso 1 1 calc R . . . .
C22 C -0.2632(4) 0.2669(4) 0.3954(3) 0.0287(8) Uani 1 1 d . . . . .
H22 H -0.2860 0.2955 0.4554 0.034 Uiso 1 1 calc R . . . .
C23 C -0.1854(3) 0.3476(3) 0.3215(4) 0.0303(8) Uani 1 1 d . . . . .
H23 H -0.1545 0.4318 0.3311 0.036 Uiso 1 1 calc R . . . .
C24 C -0.1519(4) 0.3065(3) 0.2327(3) 0.0255(7) Uani 1 1 d . . . . .
H24 H -0.0994 0.3615 0.1810 0.031 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'
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
O1 Zn1 O2 102.77(12) . 2_554 ?
O1 Zn1 O5 112.84(12) . . ?
O1 Zn1 O6 110.39(12) . 3 ?
O2 Zn1 O5 112.05(11) 2_554 . ?
O2 Zn1 O6 115.31(12) 2_554 3 ?
O6 Zn1 O5 103.80(11) 3 . ?
O1 P1 O2 117.08(16) . . ?
O1 P1 O3 111.23(18) . . ?
O1 P1 O4 104.98(15) . . ?
O2 P1 O3 108.47(15) . . ?
O2 P1 O4 112.22(14) . . ?
O4 P1 O3 101.80(14) . . ?
O5 P2 O7 109.01(14) . . ?
O5 P2 O8 111.19(14) . . ?
O6 P2 O5 117.59(14) . . ?
O6 P2 O7 109.77(14) . . ?
O6 P2 O8 107.00(14) . . ?
O8 P2 O7 101.00(14) . . ?
P1 O1 Zn1 143.8(2) . . ?
P1 O2 Zn1 130.77(15) . 3 ?
C1 O3 P1 122.3(2) . . ?
C7 O4 P1 121.8(2) . . ?
P2 O5 Zn1 134.93(16) . . ?
P2 O6 Zn1 141.80(16) . 2_554 ?
C13 O7 P2 122.3(2) . . ?
C19 O8 P2 121.2(2) . . ?
C2 C1 O3 119.7(3) . . ?
C6 C1 O3 118.7(4) . . ?
C6 C1 C2 121.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 O4 119.5(4) . . ?
C12 C7 O4 117.4(3) . . ?
C12 C7 C8 123.0(4) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 116.9(5) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 118.6(4) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 O7 120.1(3) . . ?
C14 C13 C18 122.2(3) . . ?
C18 C13 O7 117.7(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.1(4) . . ?
C17 C18 H18 120.9 . . ?
C20 C19 O8 117.4(3) . . ?
C24 C19 O8 120.6(3) . . ?
C24 C19 C20 122.0(3) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.4(3) . . ?
C19 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
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 O1 1.910(3) . ?
Zn1 O2 1.932(2) 2_554 ?
Zn1 O5 1.941(2) . ?
Zn1 O6 1.933(2) 3 ?
P1 O1 1.487(3) . ?
P1 O2 1.492(3) . ?
P1 O3 1.587(3) . ?
P1 O4 1.577(2) . ?
P2 O5 1.499(3) . ?
P2 O6 1.486(2) . ?
P2 O7 1.588(2) . ?
P2 O8 1.587(3) . ?
O2 Zn1 1.932(2) 3 ?
O3 C1 1.395(4) . ?
O4 C7 1.407(4) . ?
O6 Zn1 1.933(2) 2_554 ?
O7 C13 1.400(4) . ?
O8 C19 1.407(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.381(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 C12 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(5) . ?
C13 C18 1.396(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C24 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9500 . ?
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
P1 O3 C1 C2 85.5(4) . . . . ?
P1 O3 C1 C6 -98.5(4) . . . . ?
P1 O4 C7 C8 82.0(4) . . . . ?
P1 O4 C7 C12 -102.3(3) . . . . ?
P2 O7 C13 C14 76.5(4) . . . . ?
P2 O7 C13 C18 -107.1(3) . . . . ?
P2 O8 C19 C20 -116.0(3) . . . . ?
P2 O8 C19 C24 66.9(4) . . . . ?
O1 P1 O2 Zn1 -27.1(3) . . . 3 ?
O1 P1 O3 C1 -96.2(3) . . . . ?
O1 P1 O4 C7 172.3(3) . . . . ?
O2 P1 O1 Zn1 -64.9(4) . . . . ?
O2 P1 O3 C1 34.0(3) . . . . ?
O2 P1 O4 C7 44.1(3) . . . . ?
O3 P1 O1 Zn1 60.6(4) . . . . ?
O3 P1 O2 Zn1 -153.96(19) . . . 3 ?
O3 P1 O4 C7 -71.7(3) . . . . ?
O3 C1 C2 C3 176.9(3) . . . . ?
O3 C1 C6 C5 -175.7(4) . . . . ?
O4 P1 O1 Zn1 169.9(3) . . . . ?
O4 P1 O2 Zn1 94.4(2) . . . 3 ?
O4 P1 O3 C1 152.4(3) . . . . ?
O4 C7 C8 C9 175.9(4) . . . . ?
O4 C7 C12 C11 -175.6(3) . . . . ?
O5 P2 O6 Zn1 23.9(4) . . . 2_554 ?
O5 P2 O7 C13 78.0(3) . . . . ?
O5 P2 O8 C19 41.2(3) . . . . ?
O6 P2 O5 Zn1 -73.0(3) . . . . ?
O6 P2 O7 C13 -52.1(3) . . . . ?
O6 P2 O8 C19 170.8(2) . . . . ?
O7 P2 O5 Zn1 161.3(2) . . . . ?
O7 P2 O6 Zn1 149.3(3) . . . 2_554 ?
O7 P2 O8 C19 -74.4(3) . . . . ?
O7 C13 C14 C15 176.7(3) . . . . ?
O7 C13 C18 C17 -176.2(3) . . . . ?
O8 P2 O5 Zn1 50.9(3) . . . . ?
O8 P2 O6 Zn1 -102.0(3) . . . 2_554 ?
O8 P2 O7 C13 -164.8(2) . . . . ?
O8 C19 C20 C21 -177.6(3) . . . . ?
O8 C19 C24 C23 178.1(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C13 C18 C17 0.2(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
C24 C19 C20 C21 -0.6(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6969(9)
2 0.3031(9)
