#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/03/2240337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240337
loop_
_publ_author_name
'Yamamura, Masaki'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Crystal structure of the one-dimensional metal--organic polymer
 catena-poly[[tris(μ-2,4,6-trimethylbenzoato-κ²O:O')dizinc]-μ-2,4,6-trimethylbenzoato-κ²O:O']
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m15
_journal_paper_doi               10.1107/S2056989014027418
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C10 H11 O2)4]'
_chemical_formula_moiety         'C40 H44 O8 Zn2'
_chemical_formula_sum            'C40 H44 O8 Zn2'
_chemical_formula_weight         783.49
_chemical_name_common            'zinc mesitycarboxylate'
_chemical_name_systematic
catena-Poly[[tris(μ-2,4,6-trimethylbenzoato-κ²O:O')dizinc]-μ-2,4,6-trimethylbenzoato-κ²O:O']
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0578(12)
_cell_length_b                   14.5824(15)
_cell_length_c                   22.275(2)
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.67
_cell_volume                     3825.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21404
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0344
_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)+(0.0200P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                7157
_reflns_number_total             8867
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nk2228sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3825.9(7)
_cod_database_code               2240337
_cod_database_fobs_code          2240337
#BEGIN Tags that were not found in dictionaries:
_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   0.781
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 -0.01963(2) -0.09027(2) 0.23624(2) 0.02038(7) Uani d 1
Zn Zn2 0.03822(2) 0.10799(2) 0.18232(2) 0.02097(7) Uani d 1
O O1 0.06415(15) -0.02033(12) 0.30507(7) 0.0356(4) Uani d 1
O O2 0.13211(15) 0.10089(12) 0.26440(8) 0.0350(4) Uani d 1
O O3 0.07929(15) 0.01158(11) 0.13049(8) 0.0333(4) Uani d 1
O O4 0.07284(14) -0.12268(11) 0.17787(7) 0.0282(4) Uani d 1
O O5 0.09977(13) 0.21646(10) 0.14961(7) 0.0229(3) Uani d 1
O O6 0.04628(12) 0.29611(10) 0.22260(7) 0.0228(3) Uani d 1
O O7 -0.12449(13) 0.10862(11) 0.17198(8) 0.0286(4) Uani d 1
O O8 -0.16060(13) -0.03770(11) 0.19109(7) 0.0276(3) Uani d 1
C C1 0.12488(19) 0.04947(16) 0.30840(10) 0.0242(5) Uani d 1
C C2 0.19581(19) 0.07447(16) 0.36990(10) 0.0256(5) Uani d 1
C C3 0.15013(19) 0.13166(16) 0.40868(10) 0.0267(5) Uani d 1
C C4 0.0311(2) 0.16725(19) 0.38925(12) 0.0380(6) Uani d 1
H H4A 0.0053 0.1902 0.4253 0.057 Uiso calc 1
H H4B -0.0191 0.1176 0.3702 0.057 Uiso calc 1
H H4C 0.0293 0.2172 0.3596 0.057 Uiso calc 1
C C5 0.2184(2) 0.15481(17) 0.46520(11) 0.0305(5) Uani d 1
H H5 0.1881 0.1928 0.4924 0.037 Uiso calc 1
C C6 0.3292(2) 0.12416(18) 0.48299(11) 0.0332(5) Uani d 1
C C7 0.4023(2) 0.1525(2) 0.54398(12) 0.0455(7) Uani d 1
H H7A 0.4707 0.1142 0.5530 0.068 Uiso calc 1
H H7B 0.3596 0.1446 0.5764 0.068 Uiso calc 1
H H7C 0.4241 0.2170 0.5421 0.068 Uiso calc 1
C C8 0.3712(2) 0.0667(2) 0.44354(12) 0.0409(6) Uani d 1
H H8 0.4467 0.0444 0.4556 0.049 Uiso calc 1
C C9 0.3057(2) 0.0407(2) 0.38663(11) 0.0368(6) Uani d 1
C C10 0.3514(3) -0.0230(3) 0.34406(14) 0.0597(10) Uani d 1
H H10A 0.3071 -0.0798 0.3387 0.090 Uiso calc 1
H H10B 0.4312 -0.0371 0.3618 0.090 Uiso calc 1
H H10C 0.3456 0.0068 0.3041 0.090 Uiso calc 1
C C11 0.09609(17) -0.07343(15) 0.13581(9) 0.0208(4) Uani d 1
C C12 0.14756(18) -0.11860(14) 0.08808(10) 0.0214(4) Uani d 1
C C13 0.26351(19) -0.13914(16) 0.10146(11) 0.0270(5) Uani d 1
C C14 0.3086(2) -0.18030(17) 0.05554(12) 0.0340(6) Uani d 1
H H14 0.3873 -0.1945 0.0638 0.041 Uiso calc 1
C C15 0.2426(2) -0.20120(17) -0.00179(12) 0.0343(6) Uani d 1
C C16 0.1284(2) -0.17891(16) -0.01349(11) 0.0295(5) Uani d 1
H H16 0.0825 -0.1924 -0.0527 0.035 Uiso calc 1
C C17 0.07876(19) -0.13739(15) 0.03051(10) 0.0232(4) Uani d 1
C C18 -0.04636(19) -0.11609(17) 0.01647(11) 0.0293(5) Uani d 1
H H18A -0.0809 -0.1380 -0.0249 0.044 Uiso calc 1
H H18B -0.0573 -0.0497 0.0186 0.044 Uiso calc 1
H H18C -0.0822 -0.1467 0.0466 0.044 Uiso calc 1
C C19 0.2929(3) -0.2497(2) -0.04983(14) 0.0524(8) Uani d 1
H H19A 0.3047 -0.3146 -0.0389 0.079 Uiso calc 1
H H19B 0.3658 -0.2214 -0.0518 0.079 Uiso calc 1
H H19C 0.2408 -0.2445 -0.0900 0.079 Uiso calc 1
C C20 0.3372(2) -0.11762(19) 0.16336(12) 0.0372(6) Uani d 1
H H20A 0.4102 -0.1493 0.1677 0.056 Uiso calc 1
H H20B 0.2993 -0.1382 0.1957 0.056 Uiso calc 1
H H20C 0.3502 -0.0513 0.1670 0.056 Uiso calc 1
C C21 0.10079(17) 0.28918(14) 0.18022(9) 0.0193(4) Uani d 1
C C22 0.17023(19) 0.36796(15) 0.16578(10) 0.0228(4) Uani d 1
C C23 0.2758(2) 0.38501(16) 0.20402(11) 0.0283(5) Uani d 1
C C24 0.3370(2) 0.46119(19) 0.19157(13) 0.0400(6) Uani d 1
H H24 0.4082 0.4744 0.2178 0.048 Uiso calc 1
C C25 0.2967(3) 0.51814(19) 0.14191(15) 0.0460(7) Uani d 1
C C26 0.1934(3) 0.49777(18) 0.10388(13) 0.0434(7) Uani d 1
H H26 0.1659 0.5359 0.0693 0.052 Uiso calc 1
C C27 0.1280(2) 0.42316(16) 0.11443(11) 0.0311(5) Uani d 1
C C28 0.0159(2) 0.40370(19) 0.07240(11) 0.0394(6) Uani d 1
H H28A -0.0106 0.4586 0.0482 0.059 Uiso calc 1
H H28B -0.0395 0.3865 0.0968 0.059 Uiso calc 1
H H28C 0.0245 0.3532 0.0447 0.059 Uiso calc 1
C C29 0.3633(4) 0.6017(2) 0.1296(2) 0.0733(12) Uani d 1
H H29A 0.4307 0.6087 0.1627 0.110 Uiso calc 1
H H29B 0.3155 0.6564 0.1276 0.110 Uiso calc 1
H H29C 0.3868 0.5939 0.0904 0.110 Uiso calc 1
C C30 0.3245(2) 0.32251(19) 0.25705(12) 0.0350(6) Uani d 1
H H30A 0.2625 0.2951 0.2731 0.053 Uiso calc 1
H H30B 0.3737 0.3579 0.2896 0.053 Uiso calc 1
H H30C 0.3689 0.2739 0.2429 0.053 Uiso calc 1
C C31 -0.19067(18) 0.04227(16) 0.17330(10) 0.0235(4) Uani d 1
C C32 -0.31529(19) 0.06039(16) 0.15257(11) 0.0259(5) Uani d 1
C C33 -0.3641(2) 0.13265(18) 0.17911(12) 0.0345(6) Uani d 1
C C34 -0.2952(3) 0.1926(2) 0.22803(14) 0.0510(8) Uani d 1
H H34A -0.2465 0.1543 0.2590 0.077 Uiso calc 1
H H34B -0.3463 0.2288 0.2475 0.077 Uiso calc 1
H H34C -0.2479 0.2340 0.2095 0.077 Uiso calc 1
C C35 -0.4808(2) 0.14777(19) 0.15916(13) 0.0421(7) Uani d 1
H H35 -0.5151 0.1957 0.1777 0.051 Uiso calc 1
C C36 -0.5479(2) 0.09607(19) 0.11378(14) 0.0404(7) Uani d 1
C C37 -0.6736(2) 0.1147(2) 0.09255(18) 0.0588(9) Uani d 1
H H37A -0.6870 0.1497 0.0541 0.088 Uiso calc 1
H H37B -0.7005 0.1501 0.1240 0.088 Uiso calc 1
H H37C -0.7148 0.0564 0.0857 0.088 Uiso calc 1
C C38 -0.4969(2) 0.02634(18) 0.08789(13) 0.0378(6) Uani d 1
H H38 -0.5418 -0.0094 0.0561 0.045 Uiso calc 1
C C39 -0.38183(19) 0.00636(17) 0.10665(11) 0.0298(5) Uani d 1
C C40 -0.3316(2) -0.07034(19) 0.07582(12) 0.0392(6) Uani d 1
H H40A -0.3901 -0.0960 0.0427 0.059 Uiso calc 1
H H40B -0.3032 -0.1183 0.1060 0.059 Uiso calc 1
H H40C -0.2689 -0.0466 0.0588 0.059 Uiso calc 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'
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_site_symmetry_3
_geom_angle
O1 Zn1 O8 . 116.97(8)
O1 Zn1 O4 . 112.40(7)
O8 Zn1 O4 . 108.30(7)
O1 Zn1 O6 2_545 100.69(7)
O8 Zn1 O6 2_545 111.41(6)
O4 Zn1 O6 2_545 106.46(6)
O7 Zn2 O2 . 119.20(7)
O7 Zn2 O3 . 108.31(7)
O2 Zn2 O3 . 110.45(8)
O7 Zn2 O5 . 114.23(7)
O2 Zn2 O5 . 101.74(7)
O3 Zn2 O5 . 101.43(6)
C1 O1 Zn1 . 132.64(15)
C1 O2 Zn2 . 130.29(15)
C11 O3 Zn2 . 135.35(15)
C11 O4 Zn1 . 127.61(15)
C21 O5 Zn2 . 116.12(13)
C21 O6 Zn1 2 125.61(14)
C31 O7 Zn2 . 128.93(15)
C31 O8 Zn1 . 133.69(15)
O1 C1 O2 . 125.5(2)
O1 C1 C2 . 117.8(2)
O2 C1 C2 . 116.7(2)
C9 C2 C3 . 121.8(2)
C9 C2 C1 . 119.0(2)
C3 C2 C1 . 119.2(2)
C5 C3 C2 . 118.0(2)
C5 C3 C4 . 121.5(2)
C2 C3 C4 . 120.5(2)
C3 C4 H4A . 109.5
C3 C4 H4B . 109.5
H4A C4 H4B . 109.5
C3 C4 H4C . 109.5
H4A C4 H4C . 109.5
H4B C4 H4C . 109.5
C6 C5 C3 . 122.0(2)
C6 C5 H5 . 119.0
C3 C5 H5 . 119.0
C5 C6 C8 . 118.4(2)
C5 C6 C7 . 120.7(2)
C8 C6 C7 . 120.9(2)
C6 C7 H7A . 109.5
C6 C7 H7B . 109.5
H7A C7 H7B . 109.5
C6 C7 H7C . 109.5
H7A C7 H7C . 109.5
H7B C7 H7C . 109.5
C6 C8 C9 . 121.8(2)
C6 C8 H8 . 119.1
C9 C8 H8 . 119.1
C2 C9 C8 . 118.1(2)
C2 C9 C10 . 120.3(2)
C8 C9 C10 . 121.6(2)
C9 C10 H10A . 109.5
C9 C10 H10B . 109.5
H10A C10 H10B . 109.5
C9 C10 H10C . 109.5
H10A C10 H10C . 109.5
H10B C10 H10C . 109.5
O3 C11 O4 . 125.1(2)
O3 C11 C12 . 116.79(18)
O4 C11 C12 . 118.08(19)
C17 C12 C13 . 121.6(2)
C17 C12 C11 . 118.95(19)
C13 C12 C11 . 119.4(2)
C14 C13 C12 . 117.7(2)
C14 C13 C20 . 121.1(2)
C12 C13 C20 . 121.2(2)
C15 C14 C13 . 122.3(2)
C15 C14 H14 . 118.9
C13 C14 H14 . 118.9
C16 C15 C14 . 118.3(2)
C16 C15 C19 . 120.6(3)
C14 C15 C19 . 121.1(2)
C15 C16 C17 . 122.0(2)
C15 C16 H16 . 119.0
C17 C16 H16 . 119.0
C16 C17 C12 . 118.1(2)
C16 C17 C18 . 120.4(2)
C12 C17 C18 . 121.44(19)
C17 C18 H18A . 109.5
C17 C18 H18B . 109.5
H18A C18 H18B . 109.5
C17 C18 H18C . 109.5
H18A C18 H18C . 109.5
H18B C18 H18C . 109.5
C15 C19 H19A . 109.5
C15 C19 H19B . 109.5
H19A C19 H19B . 109.5
C15 C19 H19C . 109.5
H19A C19 H19C . 109.5
H19B C19 H19C . 109.5
C13 C20 H20A . 109.5
C13 C20 H20B . 109.5
H20A C20 H20B . 109.5
C13 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
O5 C21 O6 . 121.68(19)
O5 C21 C22 . 118.11(18)
O6 C21 C22 . 120.21(18)
C23 C22 C27 . 121.4(2)
C23 C22 C21 . 119.0(2)
C27 C22 C21 . 119.6(2)
C24 C23 C22 . 118.3(2)
C24 C23 C30 . 120.3(2)
C22 C23 C30 . 121.5(2)
C25 C24 C23 . 121.8(3)
C25 C24 H24 . 119.1
C23 C24 H24 . 119.1
C26 C25 C24 . 118.5(2)
C26 C25 C29 . 120.3(3)
C24 C25 C29 . 121.2(3)
C25 C26 C27 . 122.3(3)
C25 C26 H26 . 118.9
C27 C26 H26 . 118.9
C26 C27 C22 . 117.8(2)
C26 C27 C28 . 120.7(2)
C22 C27 C28 . 121.5(2)
C27 C28 H28A . 109.5
C27 C28 H28B . 109.5
H28A C28 H28B . 109.5
C27 C28 H28C . 109.5
H28A C28 H28C . 109.5
H28B C28 H28C . 109.5
C25 C29 H29A . 109.5
C25 C29 H29B . 109.5
H29A C29 H29B . 109.5
C25 C29 H29C . 109.5
H29A C29 H29C . 109.5
H29B C29 H29C . 109.5
C23 C30 H30A . 109.5
C23 C30 H30B . 109.5
H30A C30 H30B . 109.5
C23 C30 H30C . 109.5
H30A C30 H30C . 109.5
H30B C30 H30C . 109.5
O7 C31 O8 . 125.3(2)
O7 C31 C32 . 117.2(2)
O8 C31 C32 . 117.5(2)
C33 C32 C39 . 120.4(2)
C33 C32 C31 . 119.2(2)
C39 C32 C31 . 120.4(2)
C32 C33 C35 . 118.0(3)
C32 C33 C34 . 121.9(2)
C35 C33 C34 . 120.1(2)
C33 C34 H34A . 109.5
C33 C34 H34B . 109.5
H34A C34 H34B . 109.5
C33 C34 H34C . 109.5
H34A C34 H34C . 109.5
H34B C34 H34C . 109.5
C36 C35 C33 . 122.7(2)
C36 C35 H35 . 118.7
C33 C35 H35 . 118.7
C35 C36 C38 . 117.8(2)
C35 C36 C37 . 121.6(3)
C38 C36 C37 . 120.6(3)
C36 C37 H37A . 109.5
C36 C37 H37B . 109.5
H37A C37 H37B . 109.5
C36 C37 H37C . 109.5
H37A C37 H37C . 109.5
H37B C37 H37C . 109.5
C36 C38 C39 . 122.4(3)
C36 C38 H38 . 118.8
C39 C38 H38 . 118.8
C38 C39 C32 . 118.7(2)
C38 C39 C40 . 119.4(2)
C32 C39 C40 . 121.9(2)
C39 C40 H40A . 109.5
C39 C40 H40B . 109.5
H40A C40 H40B . 109.5
C39 C40 H40C . 109.5
H40A C40 H40C . 109.5
H40B C40 H40C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.9361(16) y
Zn1 O8 . 1.9382(15) y
Zn1 O4 . 1.9436(15) y
Zn1 O6 2_545 1.9532(15) y
Zn2 O7 . 1.9258(16) y
Zn2 O2 . 1.9363(16) y
Zn2 O3 . 1.9492(16) y
Zn2 O5 . 1.9532(15) y
O1 C1 . 1.247(3) ?
O2 C1 . 1.252(3) ?
O3 C11 . 1.258(3) ?
O4 C11 . 1.259(3) ?
O5 C21 . 1.259(2) ?
O6 C21 . 1.265(2) ?
O6 Zn1 2 1.9532(15) ?
O7 C31 . 1.259(3) ?
O8 C31 . 1.260(3) ?
C1 C2 . 1.497(3) ?
C2 C9 . 1.387(3) ?
C2 C3 . 1.396(3) ?
C3 C5 . 1.391(3) ?
C3 C4 . 1.500(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C6 . 1.384(3) ?
C5 H5 . 0.9500 ?
C6 C8 . 1.386(4) ?
C6 C7 . 1.510(3) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.395(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.513(4) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.494(3) ?
C12 C17 . 1.397(3) ?
C12 C13 . 1.398(3) ?
C13 C14 . 1.393(3) ?
C13 C20 . 1.505(3) ?
C14 C15 . 1.386(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.384(3) ?
C15 C19 . 1.514(3) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.506(3) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.497(3) ?
C22 C23 . 1.394(3) ?
C22 C27 . 1.402(3) ?
C23 C24 . 1.394(3) ?
C23 C30 . 1.508(3) ?
C24 C25 . 1.385(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(4) ?
C25 C29 . 1.517(4) ?
C26 C27 . 1.393(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.497(4) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.498(3) ?
C32 C33 . 1.398(3) ?
C32 C39 . 1.400(3) ?
C33 C35 . 1.400(4) ?
C33 C34 . 1.501(4) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.377(4) ?
C35 H35 . 0.9500 ?
C36 C38 . 1.378(4) ?
C36 C37 . 1.512(4) ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 C39 . 1.391(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.506(3) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
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_site_symmetry_1
_geom_torsion
Zn1 O1 C1 O2 . 11.9(4)
Zn1 O1 C1 C2 . -167.94(16)
Zn2 O2 C1 O1 . 12.8(4)
Zn2 O2 C1 C2 . -167.40(16)
O1 C1 C2 C9 . 91.1(3)
O2 C1 C2 C9 . -88.7(3)
O1 C1 C2 C3 . -89.4(3)
O2 C1 C2 C3 . 90.8(3)
C9 C2 C3 C5 . 0.3(4)
C1 C2 C3 C5 . -179.1(2)
C9 C2 C3 C4 . 179.9(2)
C1 C2 C3 C4 . 0.4(3)
C2 C3 C5 C6 . 1.1(4)
C4 C3 C5 C6 . -178.4(2)
C3 C5 C6 C8 . -1.8(4)
C3 C5 C6 C7 . 178.4(2)
C5 C6 C8 C9 . 1.1(4)
C7 C6 C8 C9 . -179.1(3)
C3 C2 C9 C8 . -1.0(4)
C1 C2 C9 C8 . 178.5(2)
C3 C2 C9 C10 . 178.5(3)
C1 C2 C9 C10 . -2.0(4)
C6 C8 C9 C2 . 0.3(4)
C6 C8 C9 C10 . -179.2(3)
Zn2 O3 C11 O4 . 11.1(4)
Zn2 O3 C11 C12 . -169.00(16)
Zn1 O4 C11 O3 . 12.8(3)
Zn1 O4 C11 C12 . -167.06(14)
O3 C11 C12 C17 . -77.9(3)
O4 C11 C12 C17 . 102.0(2)
O3 C11 C12 C13 . 100.6(2)
O4 C11 C12 C13 . -79.5(3)
C17 C12 C13 C14 . -0.8(3)
C11 C12 C13 C14 . -179.3(2)
C17 C12 C13 C20 . 179.3(2)
C11 C12 C13 C20 . 0.8(3)
C12 C13 C14 C15 . -0.2(4)
C20 C13 C14 C15 . 179.7(2)
C13 C14 C15 C16 . 0.9(4)
C13 C14 C15 C19 . -177.3(2)
C14 C15 C16 C17 . -0.6(4)
C19 C15 C16 C17 . 177.6(2)
C15 C16 C17 C12 . -0.3(3)
C15 C16 C17 C18 . -178.7(2)
C13 C12 C17 C16 . 1.1(3)
C11 C12 C17 C16 . 179.6(2)
C13 C12 C17 C18 . 179.4(2)
C11 C12 C17 C18 . -2.1(3)
Zn2 O5 C21 O6 . -12.9(3)
Zn2 O5 C21 C22 . 166.21(14)
Zn1 O6 C21 O5 2 -168.98(14)
Zn1 O6 C21 C22 2 11.9(3)
O5 C21 C22 C23 . -101.5(2)
O6 C21 C22 C23 . 77.6(3)
O5 C21 C22 C27 . 78.7(3)
O6 C21 C22 C27 . -102.2(2)
C27 C22 C23 C24 . 2.8(3)
C21 C22 C23 C24 . -177.0(2)
C27 C22 C23 C30 . -176.3(2)
C21 C22 C23 C30 . 3.9(3)
C22 C23 C24 C25 . -1.5(4)
C30 C23 C24 C25 . 177.6(2)
C23 C24 C25 C26 . -0.4(4)
C23 C24 C25 C29 . 179.0(3)
C24 C25 C26 C27 . 1.1(4)
C29 C25 C26 C27 . -178.3(3)
C25 C26 C27 C22 . 0.1(4)
C25 C26 C27 C28 . 179.5(2)
C23 C22 C27 C26 . -2.1(3)
C21 C22 C27 C26 . 177.7(2)
C23 C22 C27 C28 . 178.5(2)
C21 C22 C27 C28 . -1.7(3)
Zn2 O7 C31 O8 . 11.4(3)
Zn2 O7 C31 C32 . -169.20(15)
Zn1 O8 C31 O7 . 13.8(3)
Zn1 O8 C31 C32 . -165.51(15)
O7 C31 C32 C33 . -53.1(3)
O8 C31 C32 C33 . 126.3(2)
O7 C31 C32 C39 . 126.1(2)
O8 C31 C32 C39 . -54.5(3)
C39 C32 C33 C35 . 1.1(3)
C31 C32 C33 C35 . -179.6(2)
C39 C32 C33 C34 . -179.4(2)
C31 C32 C33 C34 . -0.2(4)
C32 C33 C35 C36 . -1.7(4)
C34 C33 C35 C36 . 178.9(3)
C33 C35 C36 C38 . 0.6(4)
C33 C35 C36 C37 . -179.2(3)
C35 C36 C38 C39 . 0.9(4)
C37 C36 C38 C39 . -179.2(2)
C36 C38 C39 C32 . -1.4(4)
C36 C38 C39 C40 . -179.4(2)
C33 C32 C39 C38 . 0.3(3)
C31 C32 C39 C38 . -178.9(2)
C33 C32 C39 C40 . 178.3(2)
C31 C32 C39 C40 . -0.9(3)
