#------------------------------------------------------------------------------
#$Date: 2023-11-28 02:02:06 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714556.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_7714556
loop_
_publ_author_name
'Letheux, Geoffrey'
'Ganesan, Parameshwari'
'Veillon, Fabien'
'Varignon, Julien'
'Perez, Olivier'
'Cardin, Julien'
'Labbé, Christophe'
'Rogez, Guillaume'
'Ligeour, Mathilde'
'Jaffrès, Paul-Alain'
'Rueff, Jean-Michel'
_publ_section_title
;
 A new series of magnetic and luminescent layered hybrid materials
 obtained from thianthrene phosphonic acid:
 M(H₂O)PO₃-S₂C₁₂H₇
 (M = Cu, Zn) and
 M(H₂O)₂(PO₂OH-S₂C₁₂H₇)₂
 (M = Mn, Co).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03153e
_journal_year                    2023
_chemical_formula_moiety         'C12 H9 O4 P S2 Zn'
_chemical_formula_sum            'C12 H9 O4 P S2 Zn'
_chemical_formula_weight         377.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0947(5)
_cell_length_b                   7.8428(2)
_cell_length_c                   7.8758(2)
_cell_measurement_reflns_used    4892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2570
_cell_measurement_theta_min      4.0400
_cell_volume                     1358.96(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Eiger 1M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  68.00   0.50    8.24    --   -0.75  53.00 -24.00  170
  2  ω     28.00 113.00   0.50    8.24    --   43.75  53.00 -24.00  170
  3  ω     94.00 171.00   0.50    8.24    --  110.00  53.00 -24.00  154
  4  ω    133.00 171.00   0.50    8.24    --  110.00  61.00   0.00   76
  5  ω    146.00 171.00   0.50    8.24    --  110.00  75.00  73.61   50
  6  ω    123.00 148.00   0.50    8.24    --  110.00 125.00  60.00   50
  7  ω    117.00 171.00   0.50    8.24    --  110.00  69.00  94.11  108
  8  ω    125.00 154.00   0.50    8.24    --  110.00  45.00 120.00   58
  9  ω    116.00 141.00   0.50    8.24    --  110.00  15.00  90.00   50
 10  ω    103.00 129.00   0.50    8.24    --  110.00  61.00  30.00   52
 11  ω    108.00 171.00   0.50    8.24    --  110.00  30.00 -30.00  126
 12  ω    125.00 152.00   0.50    8.24    --  110.00  64.00-130.26   54
 13  ω    137.00 171.00   0.50    8.24    --  110.00  61.00-150.00   68
 14  ω    121.00 147.00   0.50    8.24    --  110.00 125.00-150.00   52
 15  ω    118.00 155.00   0.50    8.24    --  110.00 125.00-120.00   74
 16  ω    117.00 171.00   0.50    8.24    --  110.00 125.00 -60.00  108
 17  ω     90.00 171.00   0.50    8.24    --  110.00  30.00  30.00  162
 18  ω     92.00 171.00   0.50    8.24    --  110.00  32.00 -55.36  158
 19  ω     89.00 171.00   0.50    8.24    --  110.00  61.00 -90.00  164
 20  ω     89.00 171.00   0.50    8.24    --  110.00  61.00-120.00  164
 21  ω     91.00 117.00   0.50    8.24    --  110.00 -45.00 -30.00   52
 22  ω     77.00 127.00   0.50    8.24    --  110.00  15.00  60.00  100
 23  ω     97.00 123.00   0.50    8.24    --  110.00  45.00  30.00   52
 24  ω     99.00 125.00   0.50    8.24    --  110.00  45.00  90.00   52
 25  ω     81.00 171.00   0.50    8.24    --  110.00  77.00  60.00  180
 26  ω     89.00 171.00   0.50    8.24    --  110.00  61.00  60.00  164
 27  ω     91.00 134.00   0.50    8.24    --  110.00  59.00  95.51   86
 28  ω     81.00 171.00   0.50    8.24    --  110.00  77.00  30.00  180
 29  ω     92.00 117.00   0.50    8.24    --  110.00  61.00 -60.00   50
 30  ω     83.00 171.00   0.50    8.24    --  110.00  73.00  21.93  176
 31  ω     89.00 152.00   0.50    8.24    --  110.00  61.00 120.00  126
 32  ω     82.00 116.00   0.50    8.24    --  110.00  75.00  73.61   68
 33  ω     85.00 114.00   0.50    8.24    --  110.00  69.00  94.11   58
 34  ω     83.00 115.00   0.50    8.24    --  110.00  77.00 109.76   64
 35  ω     86.00 112.00   0.50    8.24    --  110.00  77.00 120.00   52
 36  ω     81.00 171.00   0.50    8.24    --  110.00  77.00  90.00  180
 37  ω     76.00 171.00   0.50    8.24    --  110.00  15.00 120.00  190
 38  ω     80.00 171.00   0.50    8.24    --  110.00  80.00  34.62  182
 39  ω     67.00 109.00   0.50    8.24    --  110.00   0.00 120.00   84
 40  ω     44.00 107.00   0.50    8.24    --  110.00 -61.00 150.00  126
 41  ω     38.00  83.00   0.50    8.24    --  110.00 -94.00 120.00   90
 42  ω     34.00 129.00   0.50    8.24    --  110.00 -30.00  60.00  190
 43  ω     80.00 105.00   0.50    8.24    --  110.00-125.00 -60.00   50
 44  ω     61.00  87.00   0.50    8.24    --  110.00-125.00  30.00   52
 45  ω     43.00  90.00   0.50    8.24    --  110.00-135.00 -33.04   94
 46  ω     41.00 126.00   0.50    8.24    --  110.00 -53.00-168.00  170
 47  ω     46.00  75.00   0.50    8.24    --  110.00 -45.00 -30.00   58
 48  ω     38.00 123.00   0.50    8.24    --  110.00 -45.00-150.00  170
 49  ω     39.00 106.00   0.50    8.24    --  110.00-125.00-180.00  134
 50  ω     -2.00  83.00   0.50    8.24    --   43.75 -99.00 -30.00  170
 51  ω     -2.00  83.00   0.50    8.24    --   43.75 -99.00-180.00  170
 52  ω    -25.00  60.00   0.50    8.24    --   43.75 -53.00-168.00  170
 53  ω     26.00 111.00   0.50    8.24    --   43.75  57.00   0.00  170
 54  ω     26.00 111.00   0.50    8.24    --   43.75  57.00  60.00  170
 55  ω     26.00 111.00   0.50    8.24    --   43.75  57.00 120.00  170
 56  ω     -2.00  83.00   0.50    8.24    --   43.75 -99.00  30.00  170
 57  ω    -70.00  15.00   0.50    8.24    --   -0.75 -53.00-168.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1719963000
_diffrn_orient_matrix_UB_12      -0.0155587000
_diffrn_orient_matrix_UB_13      -0.0275774000
_diffrn_orient_matrix_UB_21      0.0636526000
_diffrn_orient_matrix_UB_22      -0.1246543000
_diffrn_orient_matrix_UB_23      0.0510166000
_diffrn_orient_matrix_UB_31      -0.0703985000
_diffrn_orient_matrix_UB_32      -0.1509699000
_diffrn_orient_matrix_UB_33      -0.0392624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.944
_diffrn_reflns_theta_min         4.019
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2449
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03153e2.cif
_cod_data_source_block           gl313_1
_cod_database_code               7714556
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'S P O3 C12 H7'
_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.
;
_diffrn_oxdiff_ac4_digest_frames
;
0102a4255d4e1154baa232b77341b5b7a6000259dfa
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C10(H10), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.742
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.95746(2) 0.55071(5) 0.23030(5) 0.02574(16) Uani 1 1 d . . . . .
P1 P 0.91808(3) 0.57134(9) 0.59808(9) 0.0213(2) Uani 1 1 d . . . . .
S2 S 0.72857(4) 0.28587(13) 0.90139(12) 0.0408(2) Uani 1 1 d . . . . .
S1 S 0.64228(4) 0.59978(13) 0.76631(14) 0.0432(3) Uani 1 1 d . . . . .
O1 O 0.91748(11) 0.4877(3) 0.4248(3) 0.0356(5) Uani 1 1 d . . . . .
O3 O 0.94363(11) 0.7480(3) 0.5936(3) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.95291(9) 0.4562(3) 0.7302(3) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.81597(14) 0.4446(4) 0.7368(4) 0.0267(6) Uani 1 1 d . . . . .
H2 H 0.839676 0.349613 0.767544 0.032 Uiso 1 1 calc R U . . .
C1 C 0.84093(13) 0.5793(4) 0.6530(4) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.75573(14) 0.4503(4) 0.7756(4) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.71919(14) 0.5881(5) 0.7201(4) 0.0320(7) Uani 1 1 d . . . . .
C5 C 0.74368(15) 0.7220(4) 0.6321(5) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.719288 0.813516 0.594112 0.044 Uiso 1 1 calc R U . . .
C6 C 0.80446(15) 0.7185(4) 0.6013(5) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.821039 0.809653 0.545874 0.042 Uiso 1 1 calc R U . . .
C12 C 0.61861(15) 0.3868(5) 0.7389(5) 0.0375(8) Uani 1 1 d . . . . .
C7 C 0.65531(15) 0.2506(5) 0.7974(5) 0.0356(7) Uani 1 1 d . . . . .
C8 C 0.63404(19) 0.0835(6) 0.7786(6) 0.0482(10) Uani 1 1 d . . . . .
H8 H 0.658848 -0.007355 0.815986 0.058 Uiso 1 1 calc R U . . .
C11 C 0.56085(17) 0.3536(6) 0.6589(5) 0.0480(9) Uani 1 1 d . . . . .
H11 H 0.536631 0.442594 0.613878 0.058 Uiso 1 1 calc R U . . .
C10 C 0.53961(19) 0.1862(7) 0.6469(6) 0.0579(12) Uani 1 1 d . . . . .
H10 H 0.500268 0.164316 0.599419 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5763(2) 0.0540(6) 0.7045(7) 0.0565(12) Uani 1 1 d . . . . .
H9 H 0.561911 -0.057326 0.693415 0.068 Uiso 1 1 calc R U . . .
O4 O 0.92910(11) 0.3794(3) 0.0556(3) 0.0343(5) Uani 1 1 d G . . A -1
H4A H 0.934105 0.406793 -0.060891 0.08(2) Uiso 1 1 d G . . A -1
H4B H 0.938101 0.260084 0.064833 0.11(2) Uiso 1 1 d G . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 O3 127.13(11) . 4_575 ?
O1 Zn1 O2 113.50(10) . 3_766 ?
O1 Zn1 O4 104.02(10) . . ?
O3 Zn1 O2 102.48(10) 4_575 3_766 ?
O3 Zn1 O4 98.28(11) 4_575 . ?
O2 Zn1 O4 109.80(11) 3_766 . ?
O1 P1 O2 108.63(15) . . ?
O1 P1 C1 107.57(14) . . ?
O3 P1 O1 110.59(14) . . ?
O3 P1 O2 113.27(14) . . ?
O3 P1 C1 109.97(14) . . ?
O2 P1 C1 106.59(13) . . ?
C3 S2 C7 101.44(16) . . ?
C12 S1 C4 101.86(17) . . ?
P1 O1 Zn1 130.34(15) . . ?
P1 O3 Zn1 142.02(17) . 4_576 ?
P1 O2 Zn1 123.84(13) . 3_766 ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C1 P1 121.0(2) . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 P1 119.5(2) . . ?
C2 C3 S2 118.7(2) . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 S2 121.7(2) . . ?
C3 C4 S1 120.9(3) . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 S1 119.1(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C12 S1 122.0(3) . . ?
C7 C12 C11 119.1(4) . . ?
C11 C12 S1 118.9(3) . . ?
C12 C7 S2 120.9(3) . . ?
C12 C7 C8 120.3(3) . . ?
C8 C7 S2 118.8(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
Zn1 O4 H4A 117.1 . . ?
Zn1 O4 H4B 124.0 . . ?
H4A O4 H4B 104.5 . . ?
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 1.903(2) . ?
Zn1 O3 1.919(2) 4_575 ?
Zn1 O2 1.977(2) 3_766 ?
Zn1 O4 1.983(2) . ?
P1 O1 1.513(2) . ?
P1 O3 1.498(2) . ?
P1 O2 1.530(2) . ?
P1 C1 1.798(3) . ?
S2 C3 1.765(3) . ?
S2 C7 1.767(4) . ?
S1 C4 1.773(3) . ?
S1 C12 1.758(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.386(4) . ?
C2 C3 1.393(4) . ?
C1 C6 1.396(4) . ?
C3 C4 1.395(5) . ?
C4 C5 1.395(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C12 C7 1.393(5) . ?
C12 C11 1.395(5) . ?
C7 C8 1.396(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.395(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.367(7) . ?
C9 H9 0.9300 . ?
O4 H4A 0.9586 . ?
O4 H4B 0.9583 . ?
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 C1 C6 C5 175.6(3) . . . . ?
S2 C3 C4 S1 -2.7(4) . . . . ?
S2 C3 C4 C5 175.0(3) . . . . ?
S2 C7 C8 C9 177.3(3) . . . . ?
S1 C4 C5 C6 177.2(3) . . . . ?
S1 C12 C7 S2 -0.6(4) . . . . ?
S1 C12 C7 C8 177.7(3) . . . . ?
S1 C12 C11 C10 -175.4(3) . . . . ?
O1 P1 O3 Zn1 174.2(2) . . . 4_576 ?
O1 P1 O2 Zn1 81.1(2) . . . 3_766 ?
O1 P1 C1 C2 88.1(3) . . . . ?
O1 P1 C1 C6 -88.0(3) . . . . ?
O3 P1 O1 Zn1 14.5(3) . . . . ?
O3 P1 O2 Zn1 -42.2(2) . . . 3_766 ?
O3 P1 C1 C2 -151.4(3) . . . . ?
O3 P1 C1 C6 32.5(3) . . . . ?
O2 P1 O1 Zn1 -110.4(2) . . . . ?
O2 P1 O3 Zn1 -63.6(3) . . . 4_576 ?
O2 P1 C1 C2 -28.2(3) . . . . ?
O2 P1 C1 C6 155.6(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C3 C4 S1 179.9(3) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C1 P1 O1 Zn1 134.6(2) . . . . ?
C1 P1 O3 Zn1 55.6(3) . . . 4_576 ?
C1 P1 O2 Zn1 -163.27(17) . . . 3_766 ?
C1 C2 C3 S2 -173.6(2) . . . . ?
C1 C2 C3 C4 4.0(5) . . . . ?
C3 S2 C7 C12 -41.5(3) . . . . ?
C3 S2 C7 C8 140.2(3) . . . . ?
C3 C2 C1 P1 -178.6(2) . . . . ?
C3 C2 C1 C6 -2.5(5) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 S1 C12 C7 41.6(3) . . . . ?
C4 S1 C12 C11 -139.6(3) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C12 S1 C4 C3 -39.7(3) . . . . ?
C12 S1 C4 C5 142.6(3) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C12 C11 C10 C9 -3.6(7) . . . . ?
C7 S2 C3 C2 -139.2(3) . . . . ?
C7 S2 C3 C4 43.3(3) . . . . ?
C7 C12 C11 C10 3.4(6) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C11 C12 C7 S2 -179.4(3) . . . . ?
C11 C12 C7 C8 -1.0(5) . . . . ?
C11 C10 C9 C8 1.5(7) . . . . ?
