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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560495.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_1560495
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Gniłka, Radosław'
'Fleszar, Mariusz G.'
'Lis, Tadeusz'
'Sobota, Piotr'
_publ_section_title
;
 Solvothermal Alcoholysis Method for Recycling High-Consistency Silicone
 Rubber Waste
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              2449
_journal_page_last               2465
_journal_paper_doi               10.1021/acs.macromol.0c02773
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C56 H58 Na2 O20 Zn2'
_chemical_formula_sum            'C56 H58 Na2 O20 Zn2'
_chemical_formula_weight         1227.74
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.29(3)
_cell_angle_beta                 104.32(3)
_cell_angle_gamma                99.73(3)
_cell_formula_units_Z            1
_cell_length_a                   11.298(3)
_cell_length_b                   11.637(3)
_cell_length_c                   12.267(3)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.79
_cell_volume                     1418.5(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11045
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.798
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       blocks
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1361P)²+0.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             5756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c02773_si_002.cif
_cod_data_source_block           11
_cod_original_cell_volume        1418.5(7)
_cod_database_code               1560495
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.872
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 0.26998(5) 0.43595(5) 0.51751(5) 0.0420(2) Uani 1 1 d . . . . .
Na1 Na 0.56914(16) 0.52188(17) 0.66130(16) 0.0393(4) Uani 1 1 d . . . . .
O1 O 0.3798(3) 0.3849(3) 0.6336(3) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.3438(4) 0.3625(4) 0.7213(4) 0.0362(9) Uani 1 1 d . . . . .
C2 C 0.2873(4) 0.2367(4) 0.7023(4) 0.0398(10) Uani 1 1 d . . . . .
H2 H 0.2765 0.1701 0.6273 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2470(4) 0.2080(5) 0.7906(5) 0.0447(11) Uani 1 1 d . . . . .
H3 H 0.2092 0.1225 0.7753 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2613(5) 0.3027(5) 0.9009(5) 0.0491(12) Uani 1 1 d . . . . .
H4 H 0.2325 0.2828 0.9607 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3176(4) 0.4262(5) 0.9226(4) 0.0429(10) Uani 1 1 d . . . . .
H5 H 0.3278 0.4911 0.9983 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3608(4) 0.4590(4) 0.8353(4) 0.0379(9) Uani 1 1 d . . . . .
C7 C 0.4237(4) 0.5911(4) 0.8632(4) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.4994(3) 0.6295(3) 0.8186(3) 0.0442(8) Uani 1 1 d . . . . .
O3 O 0.3890(3) 0.6745(3) 0.9478(3) 0.0494(8) Uani 1 1 d . . . . .
C8 C 0.4524(6) 0.8064(5) 0.9853(5) 0.0567(13) Uani 1 1 d . . . . .
H8A H 0.5397 0.8254 1.0385 0.085 Uiso 1 1 calc R U . . .
H8B H 0.4069 0.8589 1.0299 0.085 Uiso 1 1 calc R U . . .
H8C H 0.4537 0.8247 0.9131 0.085 Uiso 1 1 calc R U . . .
O4 O 0.3977(3) 0.5840(3) 0.5259(3) 0.0418(7) Uani 1 1 d . . . . .
C9 C 0.4080(4) 0.7064(4) 0.5771(4) 0.0392(10) Uani 1 1 d . . . . .
C10 C 0.5027(4) 0.7918(4) 0.5626(4) 0.0402(10) Uani 1 1 d . . . . .
H10 H 0.5554 0.7597 0.5174 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5194(4) 0.9209(4) 0.6132(4) 0.0438(11) Uani 1 1 d . . . . .
H11 H 0.5841 0.9762 0.6029 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4431(5) 0.9714(5) 0.6788(5) 0.0488(12) Uani 1 1 d . . . . .
H12 H 0.4544 1.0603 0.7122 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3514(5) 0.8907(5) 0.6946(5) 0.0474(11) Uani 1 1 d . . . . .
H13 H 0.3002 0.9249 0.7407 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3312(4) 0.7583(4) 0.6440(4) 0.0400(10) Uani 1 1 d . . . . .
C15 C 0.2307(4) 0.6768(5) 0.6643(5) 0.0450(11) Uani 1 1 d . . . . .
O5 O 0.1921(3) 0.5609(3) 0.6163(4) 0.0510(8) Uani 1 1 d . . . . .
O6 O 0.1803(3) 0.7418(3) 0.7441(3) 0.0518(9) Uani 1 1 d . . . . .
C16 C 0.0855(5) 0.6648(6) 0.7718(5) 0.0599(15) Uani 1 1 d . . . . .
H16A H 0.0079 0.6252 0.7007 0.090 Uiso 1 1 calc R U . . .
H16B H 0.0662 0.7185 0.8418 0.090 Uiso 1 1 calc R U . . .
H16C H 0.1186 0.5989 0.7914 0.090 Uiso 1 1 calc R U . . .
O7 O 0.2565(3) 0.3431(3) 0.3469(3) 0.0455(8) Uani 1 1 d . . . . .
C17 C 0.2035(4) 0.2213(5) 0.2794(5) 0.0466(11) Uani 1 1 d . . . . .
C18 C 0.2347(5) 0.1662(5) 0.1739(5) 0.0538(13) Uani 1 1 d . . . . .
H18 H 0.2935 0.2179 0.1542 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1845(6) 0.0423(6) 0.0988(6) 0.0639(15) Uani 1 1 d . . . . .
H19 H 0.2090 0.0090 0.0286 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0954(6) -0.0384(6) 0.1243(6) 0.0724(17) Uani 1 1 d . . . . .
H20 H 0.0593 -0.1251 0.0716 0.087 Uiso 1 1 calc R U . . .
C21 C 0.0635(5) 0.0114(6) 0.2252(6) 0.0623(15) Uani 1 1 d . . . . .
H21 H 0.0052 -0.0423 0.2436 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1137(4) 0.1415(5) 0.3053(5) 0.0493(12) Uani 1 1 d . . . . .
C23 C 0.0694(4) 0.1909(5) 0.4072(5) 0.0507(13) Uani 1 1 d . . . . .
O8 O 0.0998(3) 0.3020(4) 0.4816(3) 0.0516(9) Uani 1 1 d . . . . .
O9 O -0.0160(3) 0.1036(4) 0.4197(4) 0.0574(10) Uani 1 1 d . . . . .
C24 C -0.0616(5) 0.1479(6) 0.5214(6) 0.0634(16) Uani 1 1 d . . . . .
H24A H 0.0089 0.1765 0.5979 0.095 Uiso 1 1 calc R U . . .
H24B H -0.1278 0.0789 0.5174 0.095 Uiso 1 1 calc R U . . .
H24C H -0.0968 0.2186 0.5180 0.095 Uiso 1 1 calc R U . . .
O10 O 0.6953(3) 0.4354(4) 0.7792(4) 0.0555(9) Uani 1 1 d . . . . .
C25 C 0.6588(6) 0.3042(6) 0.7626(7) 0.0706(13) Uani 1 1 d . . . . .
H25A H 0.5728 0.2594 0.7026 0.085 Uiso 1 1 calc R U . A 1
H25B H 0.6625 0.2951 0.8407 0.085 Uiso 1 1 calc R U . A 1
C26A C 0.7662(8) 0.2556(8) 0.7118(9) 0.041(2) Uani 0.5 1 d . . P B 1
H26A H 0.8016 0.2022 0.7521 0.049 Uiso 0.5 1 calc R U P B 1
H26B H 0.7326 0.2070 0.6223 0.049 Uiso 0.5 1 calc R U P B 1
C27A C 0.8653(12) 0.3787(11) 0.7451(13) 0.072(4) Uani 0.5 1 d . . P B 1
H27A H 0.9500 0.3754 0.7892 0.086 Uiso 0.5 1 calc R U P B 1
H27B H 0.8694 0.3916 0.6702 0.086 Uiso 0.5 1 calc R U P B 1
C26B C 0.7643(11) 0.2727(12) 0.8256(13) 0.0706(13) Uani 0.5 1 d D . P B 2
H26C H 0.7627 0.1839 0.7817 0.085 Uiso 0.5 1 calc R U P B 2
H26D H 0.7651 0.2852 0.9097 0.085 Uiso 0.5 1 calc R U P B 2
C27B C 0.8793(12) 0.3657(12) 0.8268(14) 0.0706(13) Uani 0.5 1 d D . P B 2
H27C H 0.9510 0.3921 0.9033 0.085 Uiso 0.5 1 calc R U P B 2
H27D H 0.9076 0.3269 0.7564 0.085 Uiso 0.5 1 calc R U P B 2
C28 C 0.8309(6) 0.4767(8) 0.8183(8) 0.086(2) Uani 1 1 d . . . . .
H28A H 0.8600 0.5557 0.8068 0.103 Uiso 1 1 calc R U . B 1
H28B H 0.8678 0.4918 0.9055 0.103 Uiso 1 1 calc R U . B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 O7 113.25(14) . . ?
O1 Zn1 O4 99.23(13) . . ?
O7 Zn1 O4 90.16(13) . . ?
O1 Zn1 O5 106.43(14) . . ?
O7 Zn1 O5 139.99(15) . . ?
O4 Zn1 O5 88.42(13) . . ?
O1 Zn1 O8 96.88(14) . . ?
O7 Zn1 O8 86.38(14) . . ?
O4 Zn1 O8 163.59(14) . . ?
O5 Zn1 O8 84.00(15) . . ?
O1 Na1 O2 75.10(12) . . ?
O1 Na1 O7 169.65(13) . 2_666 ?
O2 Na1 O7 110.44(14) . 2_666 ?
O1 Na1 O10 94.02(13) . . ?
O2 Na1 O10 94.01(14) . . ?
O7 Na1 O10 94.29(13) 2_666 . ?
O1 Na1 O4 99.77(13) . 2_666 ?
O2 Na1 O4 168.13(14) . 2_666 ?
O7 Na1 O4 73.07(13) 2_666 2_666 ?
O10 Na1 O4 97.05(14) . 2_666 ?
O1 Na1 O4 75.90(12) . . ?
O2 Na1 O4 84.65(12) . . ?
O7 Na1 O4 95.61(12) 2_666 . ?
O10 Na1 O4 169.85(13) . . ?
O4 Na1 O4 83.71(12) 2_666 . ?
C1 O1 Zn1 121.0(3) . . ?
C1 O1 Na1 125.6(3) . . ?
Zn1 O1 Na1 96.72(13) . . ?
O1 C1 C2 119.0(4) . . ?
O1 C1 C6 123.2(4) . . ?
C2 C1 C6 117.7(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 120.6(4) . . ?
O2 C7 O3 120.1(4) . . ?
O2 C7 C6 127.2(4) . . ?
O3 C7 C6 112.8(4) . . ?
C7 O2 Na1 131.0(3) . . ?
C7 O3 C8 116.0(4) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Zn1 129.0(3) . . ?
C9 O4 Na1 126.6(3) . 2_666 ?
Zn1 O4 Na1 96.40(14) . 2_666 ?
C9 O4 Na1 110.4(3) . . ?
Zn1 O4 Na1 87.48(12) . . ?
Na1 O4 Na1 96.29(12) 2_666 . ?
O4 C9 C14 124.9(4) . . ?
O4 C9 C10 117.5(4) . . ?
C14 C9 C10 117.6(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 119.7(4) . . ?
C9 C14 C15 121.4(4) . . ?
C13 C14 C15 118.9(4) . . ?
O5 C15 O6 119.8(4) . . ?
O5 C15 C14 126.9(4) . . ?
O6 C15 C14 113.3(4) . . ?
C15 O5 Zn1 128.6(3) . . ?
C15 O6 C16 115.2(4) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 Zn1 127.8(3) . . ?
C17 O7 Na1 128.2(3) . 2_666 ?
Zn1 O7 Na1 98.46(14) . 2_666 ?
O7 C17 C18 118.6(4) . . ?
O7 C17 C22 124.2(5) . . ?
C18 C17 C22 117.1(5) . . ?
C19 C18 C17 122.8(5) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.3(5) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 122.5(5) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C17 C22 C21 118.7(5) . . ?
C17 C22 C23 121.4(5) . . ?
C21 C22 C23 119.8(4) . . ?
O8 C23 O9 118.1(5) . . ?
O8 C23 C22 127.5(4) . . ?
O9 C23 C22 114.4(5) . . ?
C23 O8 Zn1 123.4(3) . . ?
C23 O9 C24 116.5(4) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 O10 C25 107.9(5) . . ?
C28 O10 Na1 121.3(3) . . ?
C25 O10 Na1 122.6(4) . . ?
C26B C25 O10 109.8(7) . . ?
O10 C25 C26A 100.2(5) . . ?
O10 C25 H25A 111.7 . . ?
C26A C25 H25A 111.7 . . ?
O10 C25 H25B 111.7 . . ?
C26A C25 H25B 111.7 . . ?
H25A C25 H25B 109.5 . . ?
C27A C26A C25 102.6(7) . . ?
C27A C26A H26A 111.3 . . ?
C25 C26A H26A 111.3 . . ?
C27A C26A H26B 111.3 . . ?
C25 C26A H26B 111.3 . . ?
H26A C26A H26B 109.2 . . ?
C28 C27A C26A 108.2(8) . . ?
C28 C27A H27A 110.1 . . ?
C26A C27A H27A 110.1 . . ?
C28 C27A H27B 110.1 . . ?
C26A C27A H27B 110.1 . . ?
H27A C27A H27B 108.4 . . ?
C25 C26B C27B 103.1(9) . . ?
C25 C26B H26C 111.1 . . ?
C27B C26B H26C 111.1 . . ?
C25 C26B H26D 111.1 . . ?
C27B C26B H26D 111.1 . . ?
H26C C26B H26D 109.1 . . ?
C28 C27B C26B 104.2(9) . . ?
C28 C27B H27C 110.9 . . ?
C26B C27B H27C 110.9 . . ?
C28 C27B H27D 110.9 . . ?
C26B C27B H27D 110.9 . . ?
H27C C27B H27D 108.9 . . ?
C27A C28 O10 104.6(8) . . ?
O10 C28 C27B 107.3(7) . . ?
C27A C28 H28A 110.8 . . ?
O10 C28 H28A 110.8 . . ?
C27A C28 H28B 110.8 . . ?
O10 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
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 1.963(3) . ?
Zn1 O7 1.965(3) . ?
Zn1 O4 2.007(3) . ?
Zn1 O5 2.037(4) . ?
Zn1 O8 2.106(3) . ?
Na1 O1 2.315(3) . ?
Na1 O2 2.324(4) . ?
Na1 O7 2.349(3) 2_666 ?
Na1 O10 2.358(4) . ?
Na1 O4 2.376(4) 2_666 ?
Na1 O4 2.590(4) . ?
O1 C1 1.326(5) . ?
C1 C2 1.411(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(6) . ?
C7 O2 1.223(5) . ?
C7 O3 1.356(5) . ?
O3 C8 1.442(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.325(6) . ?
O4 Na1 2.376(4) 2_666 ?
C9 C14 1.411(6) . ?
C9 C10 1.420(6) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(6) . ?
C15 O5 1.227(6) . ?
C15 O6 1.337(6) . ?
O6 C16 1.457(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.321(6) . ?
O7 Na1 2.349(3) 2_666 ?
C17 C18 1.402(7) . ?
C17 C22 1.424(6) . ?
C18 C19 1.355(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.441(8) . ?
C23 O8 1.240(7) . ?
C23 O9 1.353(5) . ?
O9 C24 1.438(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O10 C28 1.430(7) . ?
O10 C25 1.444(7) . ?
C25 C26B 1.425(14) . ?
C25 C26A 1.598(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26A C27A 1.522(14) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28 1.380(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C26B C27B 1.537(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28 1.510(14) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 O1 0.95 2.41 3.319(6) 159.1 2_666
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
Zn1 O1 C1 C2 96.5(4) . . . . ?
Na1 O1 C1 C2 -136.7(3) . . . . ?
Zn1 O1 C1 C6 -84.5(5) . . . . ?
Na1 O1 C1 C6 42.3(5) . . . . ?
O1 C1 C2 C3 -179.5(4) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
O1 C1 C6 C5 179.1(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
O1 C1 C6 C7 -1.6(6) . . . . ?
C2 C1 C6 C7 177.4(4) . . . . ?
C5 C6 C7 O2 154.9(5) . . . . ?
C1 C6 C7 O2 -24.4(7) . . . . ?
C5 C6 C7 O3 -25.7(6) . . . . ?
C1 C6 C7 O3 155.1(4) . . . . ?
O3 C7 O2 Na1 -173.7(3) . . . . ?
C6 C7 O2 Na1 5.7(7) . . . . ?
O2 C7 O3 C8 -3.9(6) . . . . ?
C6 C7 O3 C8 176.6(4) . . . . ?
Zn1 O4 C9 C14 3.7(6) . . . . ?
Na1 O4 C9 C14 144.9(4) 2_666 . . . ?
Na1 O4 C9 C14 -100.2(4) . . . . ?
Zn1 O4 C9 C10 -175.8(3) . . . . ?
Na1 O4 C9 C10 -34.6(5) 2_666 . . . ?
Na1 O4 C9 C10 80.3(4) . . . . ?
O4 C9 C10 C11 180.0(4) . . . . ?
C14 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C11 C12 C13 C14 -1.2(8) . . . . ?
O4 C9 C14 C13 179.9(4) . . . . ?
C10 C9 C14 C13 -0.6(6) . . . . ?
O4 C9 C14 C15 0.8(7) . . . . ?
C10 C9 C14 C15 -179.7(4) . . . . ?
C12 C13 C14 C9 1.0(7) . . . . ?
C12 C13 C14 C15 -179.9(5) . . . . ?
C9 C14 C15 O5 -9.4(7) . . . . ?
C13 C14 C15 O5 171.5(5) . . . . ?
C9 C14 C15 O6 170.7(4) . . . . ?
C13 C14 C15 O6 -8.4(6) . . . . ?
O6 C15 O5 Zn1 -167.8(3) . . . . ?
C14 C15 O5 Zn1 12.3(7) . . . . ?
O5 C15 O6 C16 3.2(6) . . . . ?
C14 C15 O6 C16 -176.9(4) . . . . ?
Zn1 O7 C17 C18 -161.8(4) . . . . ?
Na1 O7 C17 C18 -13.7(6) 2_666 . . . ?
Zn1 O7 C17 C22 19.6(7) . . . . ?
Na1 O7 C17 C22 167.7(3) 2_666 . . . ?
O7 C17 C18 C19 -179.6(5) . . . . ?
C22 C17 C18 C19 -0.8(8) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
C18 C19 C20 C21 -0.6(10) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
O7 C17 C22 C21 180.0(5) . . . . ?
C18 C17 C22 C21 1.3(7) . . . . ?
O7 C17 C22 C23 2.6(8) . . . . ?
C18 C17 C22 C23 -176.0(5) . . . . ?
C20 C21 C22 C17 -1.6(9) . . . . ?
C20 C21 C22 C23 175.8(6) . . . . ?
C17 C22 C23 O8 0.5(8) . . . . ?
C21 C22 C23 O8 -176.9(5) . . . . ?
C17 C22 C23 O9 179.8(4) . . . . ?
C21 C22 C23 O9 2.4(7) . . . . ?
O9 C23 O8 Zn1 158.1(3) . . . . ?
C22 C23 O8 Zn1 -22.6(7) . . . . ?
O8 C23 O9 C24 -1.6(6) . . . . ?
C22 C23 O9 C24 179.0(4) . . . . ?
C28 O10 C25 C26B 18.3(9) . . . . ?
Na1 O10 C25 C26B 167.0(6) . . . . ?
C28 O10 C25 C26A -35.5(7) . . . . ?
Na1 O10 C25 C26A 113.1(5) . . . . ?
O10 C25 C26A C27A 16.2(9) . . . . ?
C25 C26A C27A C28 8.3(13) . . . . ?
O10 C25 C26B C27B -27.5(11) . . . . ?
C25 C26B C27B C28 25.9(13) . . . . ?
C26A C27A C28 O10 -30.2(13) . . . . ?
C25 O10 C28 C27A 43.2(9) . . . . ?
Na1 O10 C28 C27A -106.0(8) . . . . ?
C25 O10 C28 C27B -0.4(9) . . . . ?
Na1 O10 C28 C27B -149.6(7) . . . . ?
C26B C27B C28 O10 -15.7(12) . . . . ?
