#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:14:18 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709881.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_7709881
loop_
_publ_author_name
'Dębowski, Maciej'
'Guńka, Piotr Aleksander'
'Żurawski, Konrad'
'Zybert, Magdalena'
'Modzelewska, Beata'
'Ostrowski, Andrzej'
'Zachara, Janusz'
'Florjańczyk, Zbigniew Jan'
_publ_section_title
;
 Influence of substituents in aryl groups on the structure, thermal
 transitions and electrorheological properties of zinc
 bis(diarylphosphate) hybrid polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00492E
_journal_year                    2022
_chemical_formula_moiety         'C36 H36 O16 P2 Zn'
_chemical_formula_sum            'C36 H36 O16 P2 Zn'
_chemical_formula_weight         851.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.6738(18)
_cell_angle_beta                 95.5240(16)
_cell_angle_gamma                102.3836(19)
_cell_formula_units_Z            2
_cell_length_a                   8.8426(2)
_cell_length_b                   14.6002(3)
_cell_length_c                   17.1931(3)
_cell_measurement_reflns_used    25296
_cell_measurement_temperature    295
_cell_measurement_theta_max      31.0380
_cell_measurement_theta_min      3.4750
_cell_volume                     1960.67(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -97.00  -16.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  154.0000  -21.9666 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00    7.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -15.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  152.0000  130.8926 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -93.00   12.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00   -9.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -57.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   24.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -57.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   66.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -19.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -43.00   54.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega -109.00  -34.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560 -179.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -94.00   10.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega -109.00  -34.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560 -179.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  -98.00   14.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 13 omega  -56.00   47.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -38.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega  -56.00   47.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -38.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega  -95.00  -14.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  152.0000   70.0280 81

#__ type_ start__ end____ width___ exp.time_
 16 omega  -53.00   59.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega  -49.00   54.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560   57.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 18 omega   -9.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 19 omega   -4.00   62.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -99.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00   82.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248 -133.0000   31.9205 58

#__ type_ start__ end____ width___ exp.time_
 21 omega  -97.00  -15.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  154.0000  -96.7092 82

#__ type_ start__ end____ width___ exp.time_
 22 omega -100.00  -39.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  161.0000 -179.6264 61

#__ type_ start__ end____ width___ exp.time_
 23 omega   -4.00   62.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -99.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 24 omega   -9.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248   57.0000  150.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0578386000
_diffrn_orient_matrix_UB_12      -0.0265604000
_diffrn_orient_matrix_UB_13      0.0015573000
_diffrn_orient_matrix_UB_21      0.0545642000
_diffrn_orient_matrix_UB_22      0.0357725000
_diffrn_orient_matrix_UB_23      -0.0093576000
_diffrn_orient_matrix_UB_31      0.0264320000
_diffrn_orient_matrix_UB_32      0.0318090000
_diffrn_orient_matrix_UB_33      0.0446213000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        29.999
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.326
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.443
_exptl_crystal_description       plank
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+0.8855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8906
_reflns_number_total             11434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00492e2.cif
_cod_data_source_block           ZnDECP_pg47
_cod_database_code               7709881
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn P2 O10 C24 H16'
_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 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C28(H28A,H28B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.25436(2) 0.51350(2) 0.50120(2) 0.03297(6) Uani 1 1 d . . . . .
P1 P 0.38625(5) 0.34364(3) 0.37662(3) 0.03391(10) Uani 1 1 d . . . . .
P2 P 0.01040(5) 0.61360(3) 0.43727(3) 0.03440(10) Uani 1 1 d . . . . .
O1 O 0.25928(15) 0.39569(10) 0.40002(9) 0.0438(3) Uani 1 1 d . . . . .
O2 O 0.54740(16) 0.39844(11) 0.42792(9) 0.0497(3) Uani 1 1 d . . . . .
O3 O 0.37968(16) 0.31755(11) 0.27798(9) 0.0441(3) Uani 1 1 d . . . . .
O4 O 0.34869(15) 0.23588(10) 0.38219(9) 0.0429(3) Uani 1 1 d . . . . .
O5 O 0.16808(16) 0.59988(10) 0.45998(9) 0.0437(3) Uani 1 1 d . . . . .
O6 O -0.13053(17) 0.53043(11) 0.42688(9) 0.0467(3) Uani 1 1 d . . . . .
O7 O -0.00906(15) 0.71733(10) 0.50566(9) 0.0420(3) Uani 1 1 d . . . . .
O8 O 0.00288(17) 0.63489(11) 0.35371(9) 0.0453(3) Uani 1 1 d . . . . .
O9 O 0.7598(3) 0.04124(16) 0.03478(15) 0.0924(7) Uani 1 1 d . . . . .
O10 O 0.9352(2) 0.19576(15) 0.09669(13) 0.0754(6) Uani 1 1 d . . . . .
O11 O -0.1693(3) -0.19631(15) 0.23635(17) 0.0938(7) Uani 1 1 d . . . . .
O12 O -0.2926(2) -0.10849(13) 0.18413(12) 0.0661(5) Uani 1 1 d . . . . .
O13 O 0.5749(2) 1.12052(16) 0.66283(17) 0.0896(7) Uani 1 1 d . . . . .
O14 O 0.4101(2) 1.15904(15) 0.58208(17) 0.0889(7) Uani 1 1 d . . . . .
O15 O 0.2829(3) 0.38003(19) 0.03682(15) 0.0974(8) Uani 1 1 d . . . . .
O16 O 0.2524(2) 0.51178(16) 0.00708(11) 0.0726(5) Uani 1 1 d . . . . .
C1 C 0.2148(2) 0.15226(14) 0.34090(12) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.2224(3) 0.06512(17) 0.35251(16) 0.0521(5) Uani 1 1 d . . . . .
H2 H 0.312012 0.065097 0.385629 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0967(3) -0.02201(17) 0.31481(17) 0.0582(6) Uani 1 1 d . . . . .
H3 H 0.101797 -0.081109 0.322317 0.070 Uiso 1 1 calc R U . . .
C4 C -0.0367(2) -0.02243(15) 0.26606(13) 0.0458(4) Uani 1 1 d . . . . .
C5 C -0.0421(2) 0.06528(16) 0.25462(14) 0.0481(5) Uani 1 1 d . . . . .
H5 H -0.131711 0.065222 0.221492 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0840(2) 0.15373(15) 0.29170(14) 0.0462(4) Uani 1 1 d . . . . .
H6 H 0.080034 0.212567 0.283463 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1718(3) -0.11880(18) 0.22825(16) 0.0581(6) Uani 1 1 d . . . . .
C8 C -0.4262(4) -0.2003(2) 0.1397(2) 0.0829(9) Uani 1 1 d . . . . .
H8A H -0.393430 -0.254644 0.097156 0.099 Uiso 1 1 calc R U . . .
H8B H -0.466562 -0.225279 0.180488 0.099 Uiso 1 1 calc R U . . .
C9 C -0.5478(5) -0.1714(3) 0.0982(4) 0.141(2) Uani 1 1 d . . . . .
H9A H -0.507870 -0.149222 0.056536 0.211 Uiso 1 1 calc R U . . .
H9B H -0.576931 -0.116132 0.140692 0.211 Uiso 1 1 calc R U . . .
H9C H -0.638846 -0.229806 0.070046 0.211 Uiso 1 1 calc R U . . .
C11 C 0.4881(2) 0.27066(16) 0.23372(12) 0.0424(4) Uani 1 1 d . . . . .
C12 C 0.4359(3) 0.16910(19) 0.17706(16) 0.0639(7) Uani 1 1 d . . . . .
H12 H 0.333223 0.130854 0.170809 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5386(3) 0.12410(19) 0.12909(17) 0.0686(7) Uani 1 1 d . . . . .
H13 H 0.504716 0.055086 0.090166 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6904(3) 0.18084(17) 0.13867(14) 0.0505(5) Uani 1 1 d . . . . .
C15 C 0.7407(3) 0.28259(18) 0.19718(15) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.843830 0.320833 0.204513 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6389(3) 0.32836(17) 0.24511(15) 0.0559(6) Uani 1 1 d . . . . .
H16 H 0.672518 0.397209 0.284410 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7957(3) 0.13001(19) 0.08369(17) 0.0618(6) Uani 1 1 d . . . . .
C18 C 1.0478(4) 0.1561(3) 0.0446(2) 0.0990(12) Uani 1 1 d . . . . .
H18A H 1.153304 0.201820 0.071364 0.119 Uiso 1 1 calc R U . . .
H18B H 1.047691 0.088580 0.042017 0.119 Uiso 1 1 calc R U . . .
C19 C 1.0080(6) 0.1485(5) -0.0409(3) 0.156(2) Uani 1 1 d . . . . .
H19A H 0.913440 0.093502 -0.071296 0.233 Uiso 1 1 calc R U . . .
H19B H 1.092895 0.134531 -0.070395 0.233 Uiso 1 1 calc R U . . .
H19C H 0.991042 0.212326 -0.038212 0.233 Uiso 1 1 calc R U . . .
C21 C 0.1089(2) 0.81058(14) 0.53094(12) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.0856(3) 0.87660(17) 0.49524(16) 0.0519(5) Uani 1 1 d . . . . .
H22 H -0.003542 0.858514 0.453322 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1970(3) 0.97099(17) 0.52254(16) 0.0552(5) Uani 1 1 d . . . . .
H23 H 0.182277 1.017050 0.499243 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3301(2) 0.99697(15) 0.58433(14) 0.0457(4) Uani 1 1 d . . . . .
C25 C 0.3500(3) 0.92900(17) 0.61948(16) 0.0524(5) Uani 1 1 d . . . . .
H25 H 0.438884 0.946651 0.661409 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2392(3) 0.83484(16) 0.59311(15) 0.0496(5) Uani 1 1 d . . . . .
H26 H 0.252546 0.788943 0.616855 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4528(3) 1.09783(18) 0.61433(17) 0.0574(6) Uani 1 1 d . . . . .
C28 C 0.5174(4) 1.2617(3) 0.6087(3) 0.1153(16) Uani 1 1 d . . . . .
H28A H 0.595708 1.277348 0.658832 0.138 Uiso 1 1 calc R U . . .
H28B H 0.572123 1.263366 0.562773 0.138 Uiso 1 1 calc R U . . .
C29 C 0.4325(6) 1.3357(3) 0.6282(4) 0.1337(18) Uani 1 1 d . . . . .
H29A H 0.345407 1.314753 0.581477 0.201 Uiso 1 1 calc R U . . .
H29B H 0.500639 1.401023 0.636696 0.201 Uiso 1 1 calc R U . . .
H29C H 0.393351 1.342207 0.679659 0.201 Uiso 1 1 calc R U . . .
C31 C 0.0679(2) 0.59040(15) 0.28251(12) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.0834(3) 0.64156(18) 0.22979(15) 0.0517(5) Uani 1 1 d . . . . .
H32 H 0.054842 0.702827 0.243595 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1423(3) 0.60017(19) 0.15584(16) 0.0577(6) Uani 1 1 d . . . . .
H33 H 0.152712 0.633679 0.119523 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1858(3) 0.50912(18) 0.13564(15) 0.0532(5) Uani 1 1 d . . . . .
C35 C 0.1713(3) 0.46054(19) 0.19044(15) 0.0568(6) Uani 1 1 d . . . . .
H35 H 0.202513 0.400287 0.177648 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1113(3) 0.49989(16) 0.26395(14) 0.0497(5) Uani 1 1 d . . . . .
H36 H 0.100397 0.466248 0.300151 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2456(3) 0.4585(2) 0.05539(17) 0.0641(6) Uani 1 1 d . . . . .
C38 C 0.2987(4) 0.4632(3) -0.07539(17) 0.0787(8) Uani 1 1 d . . . . .
H38A H 0.221414 0.398052 -0.111348 0.094 Uiso 1 1 calc R U . . .
H38B H 0.400606 0.450312 -0.066401 0.094 Uiso 1 1 calc R U . . .
C39 C 0.3070(5) 0.5355(3) -0.1167(2) 0.0992(12) Uani 1 1 d . . . . .
H39A H 0.320952 0.502162 -0.174649 0.149 Uiso 1 1 calc R U . . .
H39B H 0.394620 0.595306 -0.085078 0.149 Uiso 1 1 calc R U . . .
H39C H 0.210837 0.555903 -0.117092 0.149 Uiso 1 1 calc R U . . .
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
O2 Zn1 O1 116.89(6) 2_666 . ?
O2 Zn1 O5 103.88(7) 2_666 . ?
O2 Zn1 O6 107.22(6) 2_666 2_566 ?
O5 Zn1 O1 105.87(6) . . ?
O5 Zn1 O6 112.60(6) . 2_566 ?
O6 Zn1 O1 110.34(6) 2_566 . ?
O1 P1 O3 105.12(8) . . ?
O1 P1 O4 111.71(8) . . ?
O2 P1 O1 117.66(8) . . ?
O2 P1 O3 111.84(8) . . ?
O2 P1 O4 104.67(8) . . ?
O4 P1 O3 105.30(8) . . ?
O5 P2 O7 110.81(8) . . ?
O5 P2 O8 109.22(8) . . ?
O6 P2 O5 117.40(9) . . ?
O6 P2 O7 106.96(8) . . ?
O6 P2 O8 109.86(9) . . ?
O7 P2 O8 101.39(8) . . ?
P1 O1 Zn1 131.12(9) . . ?
P1 O2 Zn1 171.86(11) . 2_666 ?
C11 O3 P1 121.33(13) . . ?
C1 O4 P1 128.22(12) . . ?
P2 O5 Zn1 138.16(9) . . ?
P2 O6 Zn1 138.20(9) . 2_566 ?
C21 O7 P2 120.47(11) . . ?
C31 O8 P2 127.20(13) . . ?
C17 O10 C18 117.1(2) . . ?
C7 O12 C8 116.4(2) . . ?
C27 O14 C28 117.8(2) . . ?
C37 O16 C38 115.1(2) . . ?
C2 C1 O4 114.63(17) . . ?
C6 C1 O4 124.21(17) . . ?
C6 C1 C2 121.16(18) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.13(19) . . ?
C3 C4 C7 118.3(2) . . ?
C5 C4 C7 122.6(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.41(19) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O11 C7 O12 124.0(2) . . ?
O11 C7 C4 123.9(3) . . ?
O12 C7 C4 112.1(2) . . ?
O12 C8 H8A 110.2 . . ?
O12 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 O12 107.6(3) . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 O3 118.37(19) . . ?
C12 C11 C16 121.87(19) . . ?
C16 C11 O3 119.68(18) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 C17 118.6(2) . . ?
C15 C14 C17 121.9(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.84(19) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O9 C17 O10 124.0(2) . . ?
O9 C17 C14 124.3(2) . . ?
O10 C17 C14 111.7(2) . . ?
O10 C18 H18A 109.4 . . ?
O10 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 O10 111.1(4) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 O7 118.16(18) . . ?
C22 C21 C26 122.11(18) . . ?
C26 C21 O7 119.65(18) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 121.3(2) . . ?
C25 C24 C23 119.56(19) . . ?
C25 C24 C27 119.1(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.5(2) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
O13 C27 O14 124.1(2) . . ?
O13 C27 C24 123.7(2) . . ?
O14 C27 C24 112.3(2) . . ?
O14 C28 H28A 109.7 . . ?
O14 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 O14 110.0(3) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 O8 115.39(18) . . ?
C32 C31 C36 121.65(19) . . ?
C36 C31 O8 122.95(18) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C37 123.2(2) . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 C37 117.5(2) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 H36 120.7 . . ?
C35 C36 C31 118.5(2) . . ?
C35 C36 H36 120.7 . . ?
O15 C37 O16 123.9(2) . . ?
O15 C37 C34 124.1(3) . . ?
O16 C37 C34 112.0(2) . . ?
O16 C38 H38A 110.3 . . ?
O16 C38 H38B 110.3 . . ?
O16 C38 C39 106.9(3) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 1.9304(13) . ?
Zn1 O2 1.9039(13) 2_666 ?
Zn1 O5 1.9165(13) . ?
Zn1 O6 1.9262(14) 2_566 ?
P1 O1 1.4890(13) . ?
P1 O2 1.4743(14) . ?
P1 O3 1.5805(14) . ?
P1 O4 1.5789(14) . ?
P2 O5 1.4872(14) . ?
P2 O6 1.4833(14) . ?
P2 O7 1.5760(14) . ?
P2 O8 1.5811(14) . ?
O3 C11 1.410(2) . ?
O4 C1 1.395(2) . ?
O7 C21 1.406(2) . ?
O8 C31 1.391(2) . ?
O9 C17 1.191(3) . ?
O10 C17 1.329(3) . ?
O10 C18 1.466(3) . ?
O11 C7 1.197(3) . ?
O12 C7 1.319(3) . ?
O12 C8 1.460(3) . ?
O13 C27 1.196(3) . ?
O14 C27 1.317(3) . ?
O14 C28 1.461(3) . ?
O15 C37 1.193(3) . ?
O16 C37 1.336(3) . ?
O16 C38 1.463(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 C5 1.378(3) . ?
C4 C7 1.501(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.457(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.366(3) . ?
C11 C16 1.367(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 C15 1.377(3) . ?
C14 C17 1.495(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.432(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.366(3) . ?
C21 C26 1.376(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 C25 1.378(3) . ?
C24 C27 1.494(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.400(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.379(3) . ?
C31 C36 1.383(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 C35 1.381(3) . ?
C34 C37 1.501(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.474(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
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 C11 C12 106.5(2) . . . . ?
P1 O3 C11 C16 -76.7(2) . . . . ?
P1 O4 C1 C2 174.47(16) . . . . ?
P1 O4 C1 C6 -5.2(3) . . . . ?
P2 O7 C21 C22 100.4(2) . . . . ?
P2 O7 C21 C26 -82.7(2) . . . . ?
P2 O8 C31 C32 -162.68(16) . . . . ?
P2 O8 C31 C36 18.7(3) . . . . ?
O1 P1 O3 C11 177.63(14) . . . . ?
O1 P1 O4 C1 55.62(18) . . . . ?
O2 P1 O1 Zn1 -13.97(16) . . . . ?
O2 P1 O3 C11 48.86(17) . . . . ?
O2 P1 O4 C1 -176.01(15) . . . . ?
O3 P1 O1 Zn1 -139.18(11) . . . . ?
O3 P1 O4 C1 -57.96(17) . . . . ?
O3 C11 C12 C13 175.8(2) . . . . ?
O3 C11 C16 C15 -176.0(2) . . . . ?
O4 P1 O1 Zn1 107.13(12) . . . . ?
O4 P1 O3 C11 -64.25(16) . . . . ?
O4 C1 C2 C3 179.8(2) . . . . ?
O4 C1 C6 C5 -179.49(19) . . . . ?
O5 P2 O6 Zn1 80.53(16) . . . 2_566 ?
O5 P2 O7 C21 49.40(16) . . . . ?
O5 P2 O8 C31 37.72(18) . . . . ?
O6 P2 O5 Zn1 -14.06(17) . . . . ?
O6 P2 O7 C21 178.49(14) . . . . ?
O6 P2 O8 C31 -92.37(17) . . . . ?
O7 P2 O5 Zn1 109.21(13) . . . . ?
O7 P2 O6 Zn1 -44.67(17) . . . 2_566 ?
O7 P2 O8 C31 154.73(16) . . . . ?
O7 C21 C22 C23 176.9(2) . . . . ?
O7 C21 C26 C25 -177.20(19) . . . . ?
O8 P2 O5 Zn1 -139.92(13) . . . . ?
O8 P2 O6 Zn1 -153.93(13) . . . 2_566 ?
O8 P2 O7 C21 -66.44(16) . . . . ?
O8 C31 C32 C33 -177.8(2) . . . . ?
O8 C31 C36 C35 178.4(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C7 -178.5(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C7 O11 -1.7(4) . . . . ?
C3 C4 C7 O12 179.2(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C5 C4 C7 O11 179.0(3) . . . . ?
C5 C4 C7 O12 -0.1(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C7 O12 C8 C9 177.8(3) . . . . ?
C7 C4 C5 C6 178.9(2) . . . . ?
C8 O12 C7 O11 -3.2(4) . . . . ?
C8 O12 C7 C4 175.9(2) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 0.6(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C17 -178.2(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C17 O9 -4.2(5) . . . . ?
C13 C14 C17 O10 176.5(3) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C15 C14 C17 O9 176.8(3) . . . . ?
C15 C14 C17 O10 -2.5(4) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C17 O10 C18 C19 77.4(4) . . . . ?
C17 C14 C15 C16 177.9(3) . . . . ?
C18 O10 C17 O9 2.5(5) . . . . ?
C18 O10 C17 C14 -178.2(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C27 179.4(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C23 C24 C27 O13 -174.4(3) . . . . ?
C23 C24 C27 O14 6.4(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C25 C24 C27 O13 6.0(4) . . . . ?
C25 C24 C27 O14 -173.2(2) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C27 O14 C28 C29 -135.2(4) . . . . ?
C27 C24 C25 C26 -179.8(2) . . . . ?
C28 O14 C27 O13 -1.3(5) . . . . ?
C28 O14 C27 C24 177.9(3) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C32 C33 C34 C37 178.1(2) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C33 C34 C37 O15 -179.7(3) . . . . ?
C33 C34 C37 O16 0.4(4) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C35 C34 C37 O15 -0.9(4) . . . . ?
C35 C34 C37 O16 179.1(2) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C37 O16 C38 C39 -177.2(3) . . . . ?
C37 C34 C35 C36 -177.5(2) . . . . ?
C38 O16 C37 O15 4.3(4) . . . . ?
C38 O16 C37 C34 -175.7(2) . . . . ?
