# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pg25_zndpp01
_database_code_depnum_ccdc_archive 'CCDC 1472713'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2016-04-06 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 O8 P2 Zn'
_chemical_formula_sum            'C24 H20 O8 P2 Zn'
_chemical_formula_weight         563.71
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn P2 O8 C24 H20'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   12.7815(3)
_cell_length_b                   12.7815(3)
_cell_length_c                   12.6563(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1790.60(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    17945
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      31.3419
_cell_measurement_theta_min      3.5643
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Enhance (Mo) X-ray Source'
_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_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.81
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.023
_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
_refine_special_details          
;
 The crystal was twinned by merohedry in the trigonal non-centrosymmetric
 space group P3_2_ with a twofold rotation about [001] as twin law.
 The transformation matrix of indices of the twin 
 component for crystal was determined as:
     |-1   0   0|
     | 0  -1   0|
     | 0   0   1|
 The refinement leads to a twin fraction equal to 0.3031(9).
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2012-04-18
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6969(9)
2 0.3031(9)

