#------------------------------------------------------------------------------
#$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $
#$Revision: 217609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021748.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_2021748
loop_
_publ_author_name
'An, Yanyan'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Three new ZnII coordination polymers constructed from a semi-rigid
 tricarboxylic acid: structural changes caused by flexibility and
 luminescence sensing for hexavalent chromate anions
;
_journal_coeditor_code           SK3729
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011069
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Zn6 (C16 H10 O7)2 (C16 H9 O7)2 (O H)2 (H2 O)5], 3H2 O'
_chemical_formula_moiety         'C64 H50 O35 Zn6, 3(H2 O)'
_chemical_formula_sum            'C64 H56 O38 Zn6'
_chemical_formula_weight         1825.30
_chemical_name_systematic
;
\
Poly[[pentaaquabis[μ₃-5-(4-carboxybenzyloxy)isophthalato]bis[μ₆-5-(4-\
carboxylatobenzyloxy)isophthalato]di-μ₃-hydroxido-hexazinc(II)]
trihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.232(2)
_cell_angle_beta                 94.712(2)
_cell_angle_gamma                100.804(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1726(8)
_cell_length_b                   17.3565(12)
_cell_length_c                   18.1282(12)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.02
_cell_volume                     3281.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51284
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.731
_refine_diff_density_min         -1.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0335
_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)+(0.0457P)²+7.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                10655
_reflns_number_total             11623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3729sup1.cif
_cod_data_source_block           I
_cod_database_code               2021748
_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   0.660
_shelx_estimated_absorpt_t_max   0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.36532(3) 0.39808(2) 0.18840(2) 0.01865(9) Uani d 1
Zn Zn2 0.32073(3) 0.57653(2) 0.20168(2) 0.01633(8) Uani d 1
Zn Zn3 0.21149(3) 0.45530(2) 0.03444(2) 0.01683(8) Uani d 1
Zn Zn4 0.71345(3) 0.96280(2) 0.52768(2) 0.01834(9) Uani d 1
Zn Zn5 0.82114(3) 0.08044(2) 0.69475(2) 0.01780(8) Uani d 1
Zn Zn6 0.91101(3) 0.91491(2) 0.66617(2) 0.02628(10) Uani d 1
O O1 0.4239(2) 0.49532(12) 0.29465(12) 0.0261(5) Uani d 1
O O2 0.45510(18) 0.62361(12) 0.28875(11) 0.0215(4) Uani d 1
O O3 0.6977(2) 0.84256(12) 0.51367(13) 0.0315(5) Uani d 1
O O4 0.7866(2) 0.81430(13) 0.61526(13) 0.0307(5) Uani d 1
O O5 0.6644(2) 0.41987(12) 0.48402(12) 0.0237(4) Uani d 1
O O6 0.7253(2) 0.08379(12) 0.53343(12) 0.0272(5) Uani d 1
O O7 0.7801(2) 0.16548(13) 0.65614(13) 0.0316(5) Uani d 1
O O8 0.52972(18) 0.37337(13) 0.20022(13) 0.0256(5) Uani d 1
O O9 0.6027(2) 0.46124(17) 0.13851(15) 0.0382(6) Uani d 1
O O10 1.07281(18) 0.47471(14) 0.11430(11) 0.0244(5) Uani d 1
O O11 1.17204(19) 0.52227(15) 0.23492(12) 0.0300(5) Uani d 1
O O12 0.9506(2) 0.38593(13) 0.43123(12) 0.0265(5) Uani d 1
O O13 1.1522(3) 0.20522(16) 0.66089(14) 0.0449(7) Uani d 1
O O14 1.2179(3) 0.33833(17) 0.72588(14) 0.0495(7) Uani d 1
H H14 1.2482 0.3196 0.7579 0.074 Uiso d 1
O O15 0.2892(2) -0.33696(13) 0.16041(13) 0.0321(5) Uani d 1
O O16 0.2352(2) -0.42158(12) 0.03936(12) 0.0276(5) Uani d 1
O O17 0.1607(2) -0.09181(12) -0.02095(12) 0.0255(5) Uani d 1
O O18 -0.04766(19) 0.11528(12) -0.21808(12) 0.0220(4) Uani d 1
O O19 -0.0742(2) -0.01651(12) -0.22153(12) 0.0259(5) Uani d 1
O O20 0.1762(2) 0.33135(12) 0.01127(12) 0.0270(5) Uani d 1
O O21 0.2602(3) 0.29867(13) 0.11085(13) 0.0395(6) Uani d 1
O O22 0.04532(19) 0.86188(14) 0.70805(13) 0.0299(5) Uani d 1
O O23 0.1090(2) 0.94899(16) 0.64650(14) 0.0356(6) Uani d 1
O O24 0.57776(19) 0.97339(14) 0.61013(12) 0.0258(5) Uani d 1
O O25 0.6822(2) 1.01883(15) 0.72937(13) 0.0318(5) Uani d 1
O O26 0.4654(2) 0.88213(13) 0.93257(12) 0.0286(5) Uani d 1
O O27 0.6741(3) 0.71179(16) 1.16745(14) 0.0474(7) Uani d 1
O O28 0.7322(3) 0.84512(16) 1.23309(14) 0.0440(7) Uani d 1
H H28 0.7676 0.8273 1.2640 0.066 Uiso d 1
O O29 0.2750(3) 0.34711(19) 0.26511(17) 0.0710(11) Uani d 1
H H29A 0.3321 0.3357 0.2884 0.107 Uiso d 1
H H29B 0.2207 0.3050 0.2497 0.107 Uiso d 1
O O30 0.0660(2) 0.43163(14) -0.05338(13) 0.0325(5) Uani d 1
H H30B 0.0352 0.3834 -0.0835 0.049 Uiso d 1
H H30C 0.0353 0.4651 -0.0712 0.049 Uiso d 1
O O31 0.3394(2) 0.44291(14) -0.04517(13) 0.0320(5) Uani d 1
H H31C 0.3535 0.4756 -0.0700 0.048 Uiso d 1
H H31B 0.3311 0.3970 -0.0762 0.048 Uiso d 1
O O32 0.35054(17) 0.47786(11) 0.12706(11) 0.0165(4) Uani d 1
H H32 0.4197 0.4839 0.1144 0.025 Uiso d 1
O O33 0.8471(2) 0.95211(14) 0.44576(13) 0.0337(5) Uani d 1
H H33A 0.8488 0.9044 0.4171 0.051 Uiso d 1
H H33B 0.8415 0.9824 0.4168 0.051 Uiso d 1
O O34 0.5723(2) 0.93292(14) 0.43922(13) 0.0344(6) Uani d 1
H H34B 0.5343 0.9662 0.4304 0.052 Uiso d 1
H H34C 0.5234 0.8888 0.4309 0.052 Uiso d 1
O O35 0.86829(18) 0.99406(12) 0.61281(11) 0.0207(4) Uani d 1
H H35A 0.9265 1.0083 0.5913 0.031 Uiso d 1
C C1 0.4747(2) 0.56945(17) 0.32071(15) 0.0165(6) Uani d 1
C C2 0.5601(2) 0.59756(16) 0.39621(15) 0.0160(5) Uani d 1
C C3 0.6005(2) 0.67999(16) 0.43599(15) 0.0159(5) Uani d 1
H H3 0.5773 0.7193 0.4154 0.019 Uiso calc 1
C C4 0.6765(2) 0.70453(16) 0.50743(15) 0.0156(5) Uani d 1
C C5 0.7107(2) 0.64542(16) 0.53740(16) 0.0160(5) Uani d 1
H H5 0.7613 0.6617 0.5849 0.019 Uiso calc 1
C C6 0.6705(2) 0.56191(16) 0.49746(16) 0.0165(5) Uani d 1
C C7 0.5950(3) 0.53838(17) 0.42672(16) 0.0186(6) Uani d 1
H H7 0.5674 0.4829 0.3995 0.022 Uiso calc 1
C C8 0.7233(3) 0.79432(16) 0.54892(16) 0.0172(6) Uani d 1
C C9 0.7132(3) 0.50176(16) 0.53351(17) 0.0203(6) Uani d 1
H H9A 0.8024 0.5126 0.5411 0.024 Uiso calc 1
H H9B 0.6856 0.5080 0.5838 0.024 Uiso calc 1
C C10 0.6858(3) 0.35779(16) 0.51262(16) 0.0170(5) Uani d 1
C C11 0.6349(3) 0.27823(18) 0.46476(16) 0.0215(6) Uani d 1
H H11 0.5896 0.2700 0.4168 0.026 Uiso calc 1
C C12 0.6516(3) 0.21175(17) 0.48845(17) 0.0211(6) Uani d 1
H H12 0.6177 0.1587 0.4563 0.025 Uiso calc 1
C C13 0.7194(3) 0.22366(17) 0.56061(16) 0.0171(6) Uani d 1
C C14 0.7677(3) 0.30350(17) 0.60836(16) 0.0184(6) Uani d 1
H H14A 0.8111 0.3119 0.6570 0.022 Uiso calc 1
C C15 0.7524(3) 0.37036(17) 0.58484(16) 0.0186(6) Uani d 1
H H15 0.7863 0.4235 0.6170 0.022 Uiso calc 1
C C16 0.7428(3) 0.15210(17) 0.58421(16) 0.0182(6) Uani d 1
C C17 0.6175(3) 0.41815(18) 0.18091(16) 0.0204(6) Uani d 1
C C18 0.7456(2) 0.41583(17) 0.21264(16) 0.0177(6) Uani d 1
C C19 0.8478(3) 0.45119(17) 0.18533(16) 0.0183(6) Uani d 1
H H19 0.8376 0.4758 0.1465 0.022 Uiso calc 1
C C20 0.9657(3) 0.44990(17) 0.21602(15) 0.0175(6) Uani d 1
C C21 0.9806(3) 0.41282(18) 0.27378(16) 0.0202(6) Uani d 1
H H21 1.0594 0.4135 0.2953 0.024 Uiso calc 1
C C22 0.8785(3) 0.37456(18) 0.29989(16) 0.0196(6) Uani d 1
C C23 0.7621(3) 0.37719(18) 0.26978(16) 0.0207(6) Uani d 1
H H23 0.6937 0.3529 0.2878 0.025 Uiso calc 1
C C24 1.0779(2) 0.48514(17) 0.18555(16) 0.0168(6) Uani d 1
C C25 0.8960(3) 0.32816(19) 0.35726(17) 0.0240(6) Uani d 1
H H25A 0.8172 0.2964 0.3618 0.029 Uiso calc 1
H H25B 0.9491 0.2905 0.3396 0.029 Uiso calc 1
C C26 0.9911(3) 0.35457(18) 0.48768(16) 0.0195(6) Uani d 1
C C27 1.0508(3) 0.41306(19) 0.55661(17) 0.0235(6) Uani d 1
H H27 1.0559 0.4687 0.5631 0.028 Uiso calc 1
C C28 1.1023(3) 0.3879(2) 0.61523(17) 0.0260(7) Uani d 1
H H28A 1.1431 0.4269 0.6611 0.031 Uiso calc 1
C C29 1.0935(3) 0.3046(2) 0.60612(17) 0.0233(6) Uani d 1
C C30 1.0290(3) 0.24663(19) 0.53839(17) 0.0243(6) Uani d 1
H H30A 1.0200 0.1909 0.5330 0.029 Uiso calc 1
C C31 0.9780(3) 0.27104(18) 0.47880(17) 0.0218(6) Uani d 1
H H31A 0.9354 0.2321 0.4334 0.026 Uiso calc 1
C C32 1.1557(3) 0.2776(2) 0.66624(18) 0.0312(7) Uani d 1
C C33 0.2523(3) -0.35229(17) 0.08808(17) 0.0186(6) Uani d 1
C C34 0.2282(3) -0.28224(17) 0.06167(16) 0.0177(6) Uani d 1
C C35 0.2713(3) -0.20138(17) 0.10839(17) 0.0199(6) Uani d 1
H H35 0.3137 -0.1910 0.1577 0.024 Uiso calc 1
C C36 0.2522(3) -0.13624(17) 0.08286(16) 0.0193(6) Uani d 1
H H36 0.2823 -0.0825 0.1145 0.023 Uiso calc 1
C C37 0.1875(3) -0.15163(17) 0.00953(16) 0.0180(6) Uani d 1
C C38 0.1433(3) -0.23222(18) -0.03768(17) 0.0233(6) Uani d 1
H H38 0.1001 -0.2425 -0.0868 0.028 Uiso calc 1
C C39 0.1635(3) -0.29672(17) -0.01176(17) 0.0226(6) Uani d 1
H H39 0.1336 -0.3505 -0.0435 0.027 Uiso calc 1
C C40 0.2069(3) -0.00900(17) 0.02588(17) 0.0211(6) Uani d 1
H H40A 0.2961 0.0033 0.0326 0.025 Uiso calc 1
H H40B 0.1811 -0.0018 0.0767 0.025 Uiso calc 1
C C41 0.1603(2) 0.04923(17) -0.01105(16) 0.0172(6) Uani d 1
C C42 0.1957(2) 0.13292(16) 0.03018(16) 0.0172(6) Uani d 1
H H42 0.2441 0.1494 0.0785 0.021 Uiso calc 1
C C43 0.1600(2) 0.19165(16) 0.00022(16) 0.0161(5) Uani d 1
C C44 0.0870(2) 0.16715(16) -0.07179(16) 0.0160(5) Uani d 1
H H44 0.0623 0.2062 -0.0922 0.019 Uiso calc 1
C C45 0.0512(2) 0.08421(16) -0.11300(15) 0.0161(5) Uani d 1
C C46 0.0881(3) 0.02513(17) -0.08308(17) 0.0190(6) Uani d 1
H H46 0.0644 -0.0303 -0.1114 0.023 Uiso calc 1
C C47 -0.0286(2) 0.05880(16) -0.18992(16) 0.0165(6) Uani d 1
C C48 0.2023(2) 0.28166(16) 0.04447(16) 0.0166(6) Uani d 1
C C49 0.1321(3) 0.90590(19) 0.68848(17) 0.0231(6) Uani d 1
C C50 0.2617(3) 0.90526(18) 0.71555(16) 0.0195(6) Uani d 1
C C51 0.3595(3) 0.94167(17) 0.68525(16) 0.0196(6) Uani d 1
H H51 0.3449 0.9655 0.6464 0.024 Uiso calc 1
C C52 0.4794(3) 0.94231(17) 0.71328(16) 0.0189(6) Uani d 1
C C53 0.5008(3) 0.90557(19) 0.77089(17) 0.0238(6) Uani d 1
H H53 0.5812 0.9074 0.7905 0.029 Uiso calc 1
C C54 0.4030(3) 0.86621(18) 0.79944(17) 0.0231(6) Uani d 1
C C55 0.2841(3) 0.86713(18) 0.77213(17) 0.0232(6) Uani d 1
H H55 0.2183 0.8420 0.7917 0.028 Uiso calc 1
C C56 0.5872(3) 0.98094(17) 0.68124(16) 0.0187(6) Uani d 1
C C57 0.4256(3) 0.82196(19) 0.85779(17) 0.0274(7) Uani d 1
H H57A 0.3505 0.7840 0.8590 0.033 Uiso calc 1
H H57B 0.4882 0.7908 0.8438 0.033 Uiso calc 1
C C58 0.5049(3) 0.85327(19) 0.99121(17) 0.0212(6) Uani d 1
C C59 0.5564(3) 0.91350(19) 1.06105(18) 0.0252(6) Uani d 1
H H59 0.5555 0.9684 1.0671 0.030 Uiso calc 1
C C60 0.6086(3) 0.8908(2) 1.12099(17) 0.0268(7) Uani d 1
H H60 0.6454 0.9309 1.1672 0.032 Uiso calc 1
C C61 0.6067(3) 0.8084(2) 1.11293(17) 0.0244(6) Uani d 1
C C62 0.5479(3) 0.74839(19) 1.04458(18) 0.0248(6) Uani d 1
H H62 0.5427 0.6931 1.0401 0.030 Uiso calc 1
C C63 0.4972(3) 0.77043(19) 0.98333(17) 0.0231(6) Uani d 1
H H63 0.4585 0.7304 0.9375 0.028 Uiso calc 1
C C64 0.6724(3) 0.7833(2) 1.17307(18) 0.0307(7) Uani d 1
O O36 0.0860(5) 0.2175(3) 0.2018(3) 0.127(2) Uani d 1
H H36A 0.0510 0.1752 0.2099 0.191 Uiso d 1
H H36B 0.1060 0.2049 0.1584 0.191 Uiso d 1
O O37 0.0216(4) 0.6997(2) 0.1892(2) 0.0768(10) Uiso d 1
H H37A 0.0915 0.6922 0.1841 0.115 Uiso d 1
H H37B 0.0259 0.7502 0.1956 0.115 Uiso d 1
O O38 0.4830(3) 0.79871(17) 0.31104(16) 0.0511(7) Uani d 1
H H38A 0.4674 0.7508 0.3160 0.077 Uiso d 1
H H38B 0.5565 0.8091 0.3020 0.077 Uiso d 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_1
_geom_angle_site_symmetry_3
_geom_angle
O8 Zn1 O21 . . 105.57(10)
O8 Zn1 O32 . . 114.76(8)
O21 Zn1 O32 . . 97.13(8)
O8 Zn1 O29 . . 103.04(13)
O21 Zn1 O29 . . 81.98(11)
O32 Zn1 O29 . . 140.74(13)
O8 Zn1 O1 . . 87.40(9)
O21 Zn1 O1 . . 158.89(10)
O32 Zn1 O1 . . 92.20(8)
O29 Zn1 O1 . . 78.84(10)
O15 Zn2 O2 1_565 . 108.58(9)
O15 Zn2 O32 1_565 . 116.50(9)
O2 Zn2 O32 . . 111.54(8)
O15 Zn2 O11 1_565 1_455 111.69(11)
O2 Zn2 O11 . 1_455 110.78(9)
O32 Zn2 O11 . 1_455 97.38(9)
O15 Zn2 Zn3 1_565 . 86.11(7)
O2 Zn2 Zn3 . . 150.83(6)
O32 Zn2 Zn3 . . 40.26(5)
O11 Zn2 Zn3 1_455 . 85.27(6)
O20 Zn3 O30 . . 84.62(9)
O20 Zn3 O16 . 1_565 170.59(8)
O30 Zn3 O16 . 1_565 86.96(9)
O20 Zn3 O32 . . 94.62(8)
O30 Zn3 O32 . . 176.70(9)
O16 Zn3 O32 1_565 . 94.02(8)
O20 Zn3 O31 . . 87.65(9)
O30 Zn3 O31 . . 92.08(10)
O16 Zn3 O31 1_565 . 88.48(9)
O32 Zn3 O31 . . 91.09(8)
O20 Zn3 O10 . 1_455 95.35(9)
O30 Zn3 O10 . 1_455 85.44(9)
O16 Zn3 O10 1_565 1_455 88.14(9)
O32 Zn3 O10 . 1_455 91.44(7)
O31 Zn3 O10 . 1_455 175.90(8)
O20 Zn3 Zn2 . . 122.33(6)
O30 Zn3 Zn2 . . 140.99(7)
O16 Zn3 Zn2 1_565 . 67.06(6)
O32 Zn3 Zn2 . . 37.48(5)
O31 Zn3 Zn2 . . 114.65(7)
O10 Zn3 Zn2 1_455 . 65.99(5)
O3 Zn4 O34 . . 88.54(9)
O3 Zn4 O6 . 1_565 175.78(9)
O34 Zn4 O6 . 1_565 87.86(9)
O3 Zn4 O35 . . 91.85(8)
O34 Zn4 O35 . . 175.69(9)
O6 Zn4 O35 1_565 . 91.58(8)
O3 Zn4 O33 . . 87.24(10)
O34 Zn4 O33 . . 91.05(10)
O6 Zn4 O33 1_565 . 90.63(9)
O35 Zn4 O33 . . 84.68(9)
O3 Zn4 O24 . . 92.71(10)
O34 Zn4 O24 . . 88.74(9)
O6 Zn4 O24 1_565 . 89.40(9)
O35 Zn4 O24 . . 95.53(8)
O33 Zn4 O24 . . 179.79(10)
O3 Zn4 Zn5 . 1_565 115.73(6)
O34 Zn4 Zn5 . 1_565 144.47(7)
O6 Zn4 Zn5 1_565 1_565 68.48(6)
O35 Zn4 Zn5 . 1_565 38.40(5)
O33 Zn4 Zn5 . 1_565 114.39(6)
O24 Zn4 Zn5 . 1_565 65.81(6)
O7 Zn5 O18 . 1_656 116.04(9)
O7 Zn5 O25 . 1_545 113.57(11)
O18 Zn5 O25 1_656 1_545 104.72(9)
O7 Zn5 O35 . 1_545 111.65(9)
O18 Zn5 O35 1_656 1_545 106.74(8)
O25 Zn5 O35 1_545 1_545 103.01(10)
O7 Zn5 Zn4 . 1_545 85.39(7)
O18 Zn5 Zn4 1_656 1_545 147.96(6)
O25 Zn5 Zn4 1_545 1_545 85.87(7)
O35 Zn5 Zn4 1_545 1_545 41.26(6)
O7 Zn5 Zn6 . 1_545 149.45(7)
O18 Zn5 Zn6 1_656 1_545 81.69(6)
O25 Zn5 Zn6 1_545 1_545 82.69(8)
O35 Zn5 Zn6 1_545 1_545 37.82(6)
Zn4 Zn5 Zn6 1_545 1_545 69.574(11)
O4 Zn6 O35 . . 103.48(8)
O4 Zn6 O19 . 1_666 125.16(10)
O35 Zn6 O19 . 1_666 100.23(8)
O4 Zn6 O22 . 1_655 98.33(9)
O35 Zn6 O22 . 1_655 148.92(9)
O19 Zn6 O22 1_666 1_655 84.57(9)
O4 Zn6 O23 . 1_655 129.20(10)
O35 Zn6 O23 . 1_655 89.45(8)
O19 Zn6 O23 1_666 1_655 99.42(9)
O22 Zn6 O23 1_655 1_655 59.52(8)
O4 Zn6 C49 . 1_655 118.97(10)
O35 Zn6 C49 . 1_655 118.96(9)
O19 Zn6 C49 1_666 1_655 89.60(9)
O22 Zn6 C49 1_655 1_655 29.97(9)
O23 Zn6 C49 1_655 1_655 29.79(9)
O4 Zn6 Zn5 . 1_565 116.16(7)
O35 Zn6 Zn5 . 1_565 37.53(6)
O19 Zn6 Zn5 1_666 1_565 63.93(6)
O22 Zn6 Zn5 1_655 1_565 142.39(6)
O23 Zn6 Zn5 1_655 1_565 103.91(7)
C49 Zn6 Zn5 1_655 1_565 124.38(7)
C1 O1 Zn1 . . 141.90(19)
C1 O2 Zn2 . . 110.82(17)
C8 O3 Zn4 . . 141.37(19)
C8 O4 Zn6 . . 127.65(19)
C10 O5 C9 . . 116.3(2)
C16 O6 Zn4 . 1_545 138.38(19)
C16 O7 Zn5 . . 121.46(19)
C17 O8 Zn1 . . 117.41(19)
C24 O10 Zn3 . 1_655 132.17(18)
C24 O11 Zn2 . 1_655 119.62(18)
C26 O12 C25 . . 117.1(2)
C32 O14 H14 . . 109.5
C33 O15 Zn2 . 1_545 120.62(19)
C33 O16 Zn3 . 1_545 139.97(19)
C37 O17 C40 . . 116.5(2)
C47 O18 Zn5 . 1_454 114.72(17)
C47 O19 Zn6 . 1_444 129.66(19)
C48 O20 Zn3 . . 136.60(18)
C48 O21 Zn1 . . 136.6(2)
C49 O22 Zn6 . 1_455 93.58(19)
C49 O23 Zn6 . 1_455 86.08(18)
C56 O24 Zn4 . . 131.94(19)
C56 O25 Zn5 . 1_565 118.93(19)
C58 O26 C57 . . 116.0(2)
C64 O28 H28 . . 109.5
Zn1 O29 H29A . . 101.2
Zn1 O29 H29B . . 121.6
H29A O29 H29B . . 106.3
Zn3 O30 H30B . . 122.1
Zn3 O30 H30C . . 129.4
H30B O30 H30C . . 107.7
Zn3 O31 H31C . . 120.6
Zn3 O31 H31B . . 116.1
H31C O31 H31B . . 106.2
Zn2 O32 Zn1 . . 105.42(9)
Zn2 O32 Zn3 . . 102.26(8)
Zn1 O32 Zn3 . . 123.54(9)
Zn2 O32 H32 . . 113.8
Zn1 O32 H32 . . 99.1
Zn3 O32 H32 . . 113.0
Zn4 O33 H33A . . 118.3
Zn4 O33 H33B . . 111.8
H33A O33 H33B . . 107.9
Zn4 O34 H34B . . 123.2
Zn4 O34 H34C . . 117.3
H34B O34 H34C . . 108.3
Zn5 O35 Zn6 1_565 . 104.65(9)
Zn5 O35 Zn4 1_565 . 100.34(8)
Zn6 O35 Zn4 . . 122.05(10)
Zn5 O35 H35A 1_565 . 117.4
Zn6 O35 H35A . . 108.4
Zn4 O35 H35A . . 104.6
O1 C1 O2 . . 123.9(2)
O1 C1 C2 . . 118.0(2)
O2 C1 C2 . . 118.1(2)
C3 C2 C7 . . 120.3(2)
C3 C2 C1 . . 121.0(2)
C7 C2 C1 . . 118.7(2)
C2 C3 C4 . . 119.9(2)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C5 C4 C3 . . 119.4(2)
C5 C4 C8 . . 121.0(2)
C3 C4 C8 . . 119.5(2)
C4 C5 C6 . . 121.0(2)
C4 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
C7 C6 C5 . . 119.0(2)
C7 C6 C9 . . 123.4(2)
C5 C6 C9 . . 117.7(2)
C6 C7 C2 . . 120.3(3)
C6 C7 H7 . . 119.8
C2 C7 H7 . . 119.8
O3 C8 O4 . . 126.0(3)
O3 C8 C4 . . 116.2(2)
O4 C8 C4 . . 117.7(2)
O5 C9 C6 . . 109.6(2)
O5 C9 H9A . . 109.7
C6 C9 H9A . . 109.7
O5 C9 H9B . . 109.7
C6 C9 H9B . . 109.7
H9A C9 H9B . . 108.2
O5 C10 C15 . . 124.1(2)
O5 C10 C11 . . 115.8(2)
C15 C10 C11 . . 120.1(2)
C12 C11 C10 . . 120.0(3)
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C11 C12 C13 . . 120.3(3)
C11 C12 H12 . . 119.8
C13 C12 H12 . . 119.8
C14 C13 C12 . . 119.0(3)
C14 C13 C16 . . 120.8(3)
C12 C13 C16 . . 120.2(3)
C15 C14 C13 . . 121.1(3)
C15 C14 H14A . . 119.5
C13 C14 H14A . . 119.5
C14 C15 C10 . . 119.4(3)
C14 C15 H15 . . 120.3
C10 C15 H15 . . 120.3
O6 C16 O7 . . 124.8(3)
O6 C16 C13 . . 118.7(3)
O7 C16 C13 . . 116.5(2)
O9 C17 O8 . . 123.8(3)
O9 C17 C18 . . 120.3(3)
O8 C17 C18 . . 115.9(3)
C19 C18 C23 . . 119.3(3)
C19 C18 C17 . . 120.7(2)
C23 C18 C17 . . 120.0(2)
C18 C19 C20 . . 120.1(3)
C18 C19 H19 . . 119.9
C20 C19 H19 . . 119.9
C21 C20 C19 . . 119.8(3)
C21 C20 C24 . . 118.9(2)
C19 C20 C24 . . 121.2(2)
C20 C21 C22 . . 120.7(3)
C20 C21 H21 . . 119.7
C22 C21 H21 . . 119.7
C23 C22 C21 . . 119.0(3)
C23 C22 C25 . . 121.1(3)
C21 C22 C25 . . 119.9(3)
C22 C23 C18 . . 121.0(3)
C22 C23 H23 . . 119.5
C18 C23 H23 . . 119.5
O10 C24 O11 . . 124.7(3)
O10 C24 C20 . . 118.8(2)
O11 C24 C20 . . 116.5(2)
O12 C25 C22 . . 108.9(2)
O12 C25 H25A . . 109.9
C22 C25 H25A . . 109.9
O12 C25 H25B . . 109.9
C22 C25 H25B . . 109.9
H25A C25 H25B . . 108.3
O12 C26 C31 . . 124.3(3)
O12 C26 C27 . . 115.1(3)
C31 C26 C27 . . 120.6(3)
C28 C27 C26 . . 119.6(3)
C28 C27 H27 . . 120.2
C26 C27 H27 . . 120.2
C27 C28 C29 . . 120.4(3)
C27 C28 H28A . . 119.8
C29 C28 H28A . . 119.8
C30 C29 C28 . . 119.5(3)
C30 C29 C32 . . 119.8(3)
C28 C29 C32 . . 120.7(3)
C31 C30 C29 . . 120.6(3)
C31 C30 H30A . . 119.7
C29 C30 H30A . . 119.7
C30 C31 C26 . . 119.2(3)
C30 C31 H31A . . 120.4
C26 C31 H31A . . 120.4
O13 C32 O14 . . 122.6(3)
O13 C32 C29 . . 123.5(3)
O14 C32 C29 . . 113.9(3)
O16 C33 O15 . . 124.3(3)
O16 C33 C34 . . 118.8(3)
O15 C33 C34 . . 116.9(2)
C35 C34 C39 . . 118.7(3)
C35 C34 C33 . . 121.2(3)
C39 C34 C33 . . 120.1(3)
C36 C35 C34 . . 121.2(3)
C36 C35 H35 . . 119.4
C34 C35 H35 . . 119.4
C35 C36 C37 . . 119.5(3)
C35 C36 H36 . . 120.3
C37 C36 H36 . . 120.3
O17 C37 C36 . . 124.4(2)
O17 C37 C38 . . 115.6(2)
C36 C37 C38 . . 120.0(3)
C39 C38 C37 . . 120.0(3)
C39 C38 H38 . . 120.0
C37 C38 H38 . . 120.0
C38 C39 C34 . . 120.7(3)
C38 C39 H39 . . 119.7
C34 C39 H39 . . 119.7
O17 C40 C41 . . 110.6(2)
O17 C40 H40A . . 109.5
C41 C40 H40A . . 109.5
O17 C40 H40B . . 109.5
C41 C40 H40B . . 109.5
H40A C40 H40B . . 108.1
C46 C41 C42 . . 119.1(2)
C46 C41 C40 . . 124.2(2)
C42 C41 C40 . . 116.7(2)
C43 C42 C41 . . 121.1(2)
C43 C42 H42 . . 119.5
C41 C42 H42 . . 119.5
C42 C43 C44 . . 119.7(2)
C42 C43 C48 . . 120.2(2)
C44 C43 C48 . . 120.1(2)
C45 C44 C43 . . 119.7(2)
C45 C44 H44 . . 120.2
C43 C44 H44 . . 120.2
C44 C45 C46 . . 120.7(2)
C44 C45 C47 . . 119.0(2)
C46 C45 C47 . . 120.3(2)
C41 C46 C45 . . 119.9(2)
C41 C46 H46 . . 120.1
C45 C46 H46 . . 120.1
O19 C47 O18 . . 124.4(2)
O19 C47 C45 . . 118.2(2)
O18 C47 C45 . . 117.4(2)
O20 C48 O21 . . 126.7(3)
O20 C48 C43 . . 116.9(2)
O21 C48 C43 . . 116.4(2)
O23 C49 O22 . . 119.9(3)
O23 C49 C50 . . 121.0(3)
O22 C49 C50 . . 119.1(3)
O23 C49 Zn6 . 1_455 64.13(16)
O22 C49 Zn6 . 1_455 56.45(15)
C50 C49 Zn6 . 1_455 170.6(2)
C51 C50 C55 . . 119.8(3)
C51 C50 C49 . . 121.0(3)
C55 C50 C49 . . 119.1(3)
C50 C51 C52 . . 119.7(3)
C50 C51 H51 . . 120.1
C52 C51 H51 . . 120.1
C51 C52 C53 . . 119.9(3)
C51 C52 C56 . . 120.9(2)
C53 C52 C56 . . 119.2(2)
C54 C53 C52 . . 120.7(3)
C54 C53 H53 . . 119.7
C52 C53 H53 . . 119.7
C55 C54 C53 . . 118.9(3)
C55 C54 C57 . . 120.3(3)
C53 C54 C57 . . 120.7(3)
C54 C55 C50 . . 120.8(3)
C54 C55 H55 . . 119.6
C50 C55 H55 . . 119.6
O24 C56 O25 . . 124.6(3)
O24 C56 C52 . . 119.2(2)
O25 C56 C52 . . 116.2(2)
O26 C57 C54 . . 108.2(2)
O26 C57 H57A . . 110.1
C54 C57 H57A . . 110.1
O26 C57 H57B . . 110.1
C54 C57 H57B . . 110.1
H57A C57 H57B . . 108.4
O26 C58 C63 . . 123.9(3)
O26 C58 C59 . . 115.2(3)
C63 C58 C59 . . 120.9(3)
C60 C59 C58 . . 119.3(3)
C60 C59 H59 . . 120.4
C58 C59 H59 . . 120.4
C59 C60 C61 . . 120.5(3)
C59 C60 H60 . . 119.7
C61 C60 H60 . . 119.7
C62 C61 C60 . . 119.5(3)
C62 C61 C64 . . 118.9(3)
C60 C61 C64 . . 121.5(3)
C63 C62 C61 . . 120.5(3)
C63 C62 H62 . . 119.7
C61 C62 H62 . . 119.7
C62 C63 C58 . . 119.1(3)
C62 C63 H63 . . 120.5
C58 C63 H63 . . 120.5
O27 C64 O28 . . 122.5(3)
O27 C64 C61 . . 123.2(3)
O28 C64 C61 . . 114.2(3)
H36A O36 H36B . . 108.0
H37A O37 H37B . . 106.3
H38A O38 H38B . . 108.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O8 . 1.971(2)
Zn1 O21 . 1.986(2)
Zn1 O32 . 2.0242(19)
Zn1 O29 . 2.078(3)
Zn1 O1 . 2.133(2)
Zn2 O15 1_565 1.929(2)
Zn2 O2 . 1.9603(19)
Zn2 O32 . 1.9663(19)
Zn2 O11 1_455 1.976(2)
Zn2 Zn3 . 3.1578(5)
Zn3 O20 . 2.027(2)
Zn3 O30 . 2.074(2)
Zn3 O16 1_565 2.079(2)
Zn3 O32 . 2.0885(18)
Zn3 O31 . 2.110(2)
Zn3 O10 1_455 2.214(2)
Zn4 O3 . 2.002(2)
Zn4 O34 . 2.035(2)
Zn4 O6 1_565 2.052(2)
Zn4 O35 . 2.1001(19)
Zn4 O33 . 2.187(2)
Zn4 O24 . 2.211(2)
Zn4 Zn5 1_565 3.1325(5)
Zn5 O7 . 1.912(2)
Zn5 O18 1_656 1.9403(19)
Zn5 O25 1_545 1.965(2)
Zn5 O35 1_545 1.978(2)
Zn5 Zn4 1_545 3.1325(5)
Zn5 Zn6 1_545 3.1409(5)
Zn6 O4 . 1.952(2)
Zn6 O35 . 1.991(2)
Zn6 O19 1_666 2.026(2)
Zn6 O22 1_655 2.097(2)
Zn6 O23 1_655 2.265(2)
Zn6 C49 1_655 2.511(3)
Zn6 Zn5 1_565 3.1409(5)
O1 C1 . 1.242(3)
O2 C1 . 1.276(3)
O3 C8 . 1.245(3)
O4 C8 . 1.266(3)
O5 C10 . 1.369(3)
O5 C9 . 1.428(3)
O6 C16 . 1.251(4)
O6 Zn4 1_545 2.052(2)
O7 C16 . 1.278(4)
O8 C17 . 1.269(4)
O9 C17 . 1.235(4)
O10 C24 . 1.248(3)
O10 Zn3 1_655 2.214(2)
O11 C24 . 1.262(3)
O11 Zn2 1_655 1.976(2)
O12 C26 . 1.370(3)
O12 C25 . 1.435(4)
O13 C32 . 1.225(4)
O14 C32 . 1.315(4)
O14 H14 . 0.8198
O15 C33 . 1.279(4)
O15 Zn2 1_545 1.929(2)
O16 C33 . 1.247(4)
O16 Zn3 1_545 2.079(2)
O17 C37 . 1.372(3)
O17 C40 . 1.421(3)
O18 C47 . 1.268(3)
O18 Zn5 1_454 1.9403(19)
O19 C47 . 1.257(3)
O19 Zn6 1_444 2.026(2)
O20 C48 . 1.244(3)
O21 C48 . 1.248(3)
O22 C49 . 1.257(4)
O22 Zn6 1_455 2.097(2)
O23 C49 . 1.250(4)
O23 Zn6 1_455 2.265(2)
O24 C56 . 1.252(4)
O25 C56 . 1.259(4)
O25 Zn5 1_565 1.965(2)
O26 C58 . 1.371(3)
O26 C57 . 1.436(4)
O27 C64 . 1.221(4)
O28 C64 . 1.319(4)
O28 H28 . 0.8199
O29 H29A . 0.8208
O29 H29B . 0.8202
O30 H30B . 0.8500
O30 H30C . 0.8500
O31 H31C . 0.8189
O31 H31B . 0.8201
O32 H32 . 0.8199
O33 H33A . 0.8500
O33 H33B . 0.8475
O34 H34B . 0.8199
O34 H34C . 0.8199
O35 Zn5 1_565 1.978(2)
O35 H35A . 0.8200
C1 C2 . 1.503(4)
C2 C3 . 1.378(4)
C2 C7 . 1.395(4)
C3 C4 . 1.398(4)
C3 H3 . 0.9300
C4 C5 . 1.385(4)
C4 C8 . 1.497(4)
C5 C6 . 1.394(4)
C5 H5 . 0.9300
C6 C7 . 1.387(4)
C6 C9 . 1.504(4)
C7 H7 . 0.9300
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 C15 . 1.391(4)
C10 C11 . 1.392(4)
C11 C12 . 1.377(4)
C11 H11 . 0.9300
C12 C13 . 1.398(4)
C12 H12 . 0.9300
C13 C14 . 1.390(4)
C13 C16 . 1.482(4)
C14 C15 . 1.377(4)
C14 H14A . 0.9300
C15 H15 . 0.9300
C17 C18 . 1.510(4)
C18 C19 . 1.388(4)
C18 C23 . 1.400(4)
C19 C20 . 1.394(4)
C19 H19 . 0.9300
C20 C21 . 1.388(4)
C20 C24 . 1.505(4)
C21 C22 . 1.395(4)
C21 H21 . 0.9300
C22 C23 . 1.383(4)
C22 C25 . 1.504(4)
C23 H23 . 0.9300
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 C31 . 1.391(4)
C26 C27 . 1.392(4)
C27 C28 . 1.380(4)
C27 H27 . 0.9300
C28 C29 . 1.392(5)
C28 H28A . 0.9300
C29 C30 . 1.390(4)
C29 C32 . 1.475(4)
C30 C31 . 1.384(4)
C30 H30A . 0.9300
C31 H31A . 0.9300
C33 C34 . 1.486(4)
C34 C35 . 1.391(4)
C34 C39 . 1.395(4)
C35 C36 . 1.380(4)
C35 H35 . 0.9300
C36 C37 . 1.390(4)
C36 H36 . 0.9300
C37 C38 . 1.391(4)
C38 C39 . 1.377(4)
C38 H38 . 0.9300
C39 H39 . 0.9300
C40 C41 . 1.503(4)
C40 H40A . 0.9700
C40 H40B . 0.9700
C41 C46 . 1.388(4)
C41 C42 . 1.398(4)
C42 C43 . 1.386(4)
C42 H42 . 0.9300
C43 C44 . 1.391(4)
C43 C48 . 1.506(4)
C44 C45 . 1.387(4)
C44 H44 . 0.9300
C45 C46 . 1.396(4)
C45 C47 . 1.496(4)
C46 H46 . 0.9300
C49 C50 . 1.493(4)
C49 Zn6 1_455 2.511(3)
C50 C51 . 1.389(4)
C50 C55 . 1.397(4)
C51 C52 . 1.390(4)
C51 H51 . 0.9300
C52 C53 . 1.394(4)
C52 C56 . 1.506(4)
C53 C54 . 1.393(4)
C53 H53 . 0.9300
C54 C55 . 1.383(4)
C54 C57 . 1.502(4)
C55 H55 . 0.9300
C57 H57A . 0.9700
C57 H57B . 0.9700
C58 C63 . 1.390(4)
C58 C59 . 1.393(4)
C59 C60 . 1.377(4)
C59 H59 . 0.9300
C60 C61 . 1.393(5)
C60 H60 . 0.9300
C61 C62 . 1.393(4)
C61 C64 . 1.472(4)
C62 C63 . 1.384(4)
C62 H62 . 0.9300
C63 H63 . 0.9300
O36 H36A . 0.8215
O36 H36B . 0.8182
O37 H37A . 0.8234
O37 H37B . 0.8431
O38 H38A . 0.8479
O38 H38B . 0.8455
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O14 H14 O27 2_767 0.82 1.81 2.627(3) 174.2
O28 H28 O13 2_767 0.82 1.84 2.661(3) 175.6
O29 H29B O36 . 0.82 1.87 2.686(5) 169.8
O30 H30B O37 2_565 0.85 2.02 2.801(4) 153.1
O30 H30C O10 2_665 0.85 1.98 2.817(3) 166.7
O31 H31C O9 2_665 0.82 1.91 2.720(3) 170.8
O31 H31B O27 2_666 0.82 2.12 2.935(3) 170.8
O32 H32 O9 . 0.82 2.19 2.882(3) 142.8
O33 H33A O13 2_766 0.85 2.03 2.873(3) 174.0
O33 H33B O23 2_676 0.85 1.91 2.722(3) 159.2
O34 H34B O24 2_676 0.82 1.99 2.801(3) 167.6
O34 H34C O38 . 0.82 2.25 2.746(3) 119.7
O36 H36A O22 2_566 0.82 2.08 2.760(4) 140.0
O36 H36B O21 . 0.82 2.52 3.048(5) 123.7
O37 H37A O15 1_565 0.82 2.40 3.225(5) 175.8
O37 H37B O18 2_565 0.84 2.22 3.058(4) 176.3
O38 H38A O2 . 0.85 2.10 2.904(3) 158.5
O38 H38B O28 1_554 0.85 2.49 3.292(4) 159.2

_cod_database_fobs_code 2021748
