#------------------------------------------------------------------------------
#$Date: 2017-09-27 08:34:42 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229253.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_7229253
loop_
_publ_author_name
'Gu, Lei'
'Zhang, Han-Zhong'
'Jiang, Wen-Hong'
'Hou, Guang-Feng'
'Yu, Ying-Hui'
'Ma, Dong-Sheng'
_publ_section_title
;
 A pair of novel Zn(ii) enantiomeric coordination polymers based on a
 chiral multicarboxylate ligand: synthesis, crystal structures and
 molecular recognition properties
;
_journal_issue                   72
_journal_name_full               'RSC Adv.'
_journal_page_first              45862
_journal_paper_doi               10.1039/C7RA08433A
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H28 O20 Zn4, 0.5(H2 O)'
_chemical_formula_sum            'C24 H29 O20.5 Zn4'
_chemical_formula_weight         906.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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_block_doi                 10.5517/ccdc.csd.cc1pjwdh
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-28 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.246(6)
_cell_angle_beta                 108.647(6)
_cell_angle_gamma                95.760(6)
_cell_formula_units_Z            1
_cell_length_a                   8.1196(5)
_cell_length_b                   9.4949(7)
_cell_length_c                   10.9553(7)
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9713
_cell_measurement_theta_min      3.1538
_cell_volume                     756.22(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5327
_diffrn_reflns_point_group_measured_fraction_full 0.675
_diffrn_reflns_point_group_measured_fraction_max 0.590
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_min         3.160
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             457
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0283
_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)+(0.0229P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.305
_reflns_Friedel_fraction_full    0.352
_reflns_Friedel_fraction_max     0.275
_reflns_number_gt                3745
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08433a2.cif
_cod_data_source_block           gulei
_cod_original_cell_volume        756.22(9)
_cod_original_formula_sum        'C24 H29 O20.50 Zn4'
_cod_database_code               7229253
_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   0.563
_shelx_estimated_absorpt_t_max   0.635
loop_
_space_group_symop_operation_xyz
'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
C1 C -0.3345(14) -0.1224(14) -0.1104(10) 0.018(2) Uani 1 1 d . . .
C2 C -0.4139(14) -0.0955(13) -0.2327(10) 0.019(2) Uani 1 1 d . . .
H2 H -0.3680 -0.1233 -0.3011 0.023 Uiso 1 1 calc R U .
C3 C -0.5564(13) -0.0298(12) -0.2543(9) 0.016(2) Uani 1 1 d . . .
C4 C -0.6304(13) 0.0143(12) -0.1551(9) 0.015(2) Uani 1 1 d . U .
H4 H -0.7269 0.0612 -0.1686 0.018 Uiso 1 1 calc R U .
C5 C -0.5481(13) -0.0171(12) -0.0310(9) 0.016(2) Uani 1 1 d . . .
C6 C -0.4039(14) -0.0842(14) -0.0118(10) 0.020(3) Uani 1 1 d . . .
H6 H -0.3533 -0.1035 0.0696 0.024 Uiso 1 1 calc R U .
C7 C -0.1747(14) -0.1956(13) -0.0893(10) 0.021(2) Uani 1 1 d . U .
H7A H -0.2129 -0.3019 -0.1359 0.025 Uiso 1 1 calc R U .
H7B H -0.0952 -0.1551 -0.1271 0.025 Uiso 1 1 calc R U .
C8 C -0.0168(9) -0.2926(8) 0.0906(7) 0.0253(16) Uani 1 1 d . . .
H8 H -0.0278 -0.3742 0.0102 0.030 Uiso 1 1 calc R U .
C9 C 0.1817(16) -0.2347(15) 0.1842(11) 0.030(3) Uani 1 1 d . . .
C10 C -0.1202(11) -0.3445(9) 0.1661(7) 0.045(2) Uani 1 1 d . . .
H10A H -0.1157 -0.2622 0.2409 0.067 Uiso 1 1 calc R U .
H10B H -0.0703 -0.4204 0.1997 0.067 Uiso 1 1 calc R U .
H10C H -0.2413 -0.3845 0.1066 0.067 Uiso 1 1 calc R U .
C11 C -0.6119(14) 0.0389(12) 0.0842(9) 0.017(2) Uani 1 1 d . . .
C12 C -0.6261(14) 0.0186(13) -0.3815(10) 0.017(2) Uani 1 1 d . . .
C13 C 0.7597(13) 0.2728(12) 0.7039(9) 0.016(2) Uani 1 1 d . . .
C14 C 0.6169(13) 0.3480(13) 0.6886(10) 0.018(2) Uani 1 1 d . . .
H14 H 0.5672 0.3705 0.6087 0.021 Uiso 1 1 calc R U .
C15 C 0.5490(14) 0.3896(13) 0.7935(9) 0.017(2) Uani 1 1 d . . .
C16 C 0.6217(13) 0.3509(12) 0.9092(9) 0.015(2) Uani 1 1 d . . .
H16 H 0.5721 0.3702 0.9761 0.018 Uiso 1 1 calc R U .
C17 C 0.7708(13) 0.2822(12) 0.9276(9) 0.014(2) Uani 1 1 d . . .
C18 C 0.8368(13) 0.2501(13) 0.8233(9) 0.018(2) Uani 1 1 d . . .
H18 H 0.9393 0.2109 0.8368 0.021 Uiso 1 1 calc R U .
C19 C 0.8224(13) 0.2276(13) 0.5894(10) 0.017(2) Uani 1 1 d . . .
C20 C 0.8382(13) 0.2442(13) 1.0547(9) 0.015(2) Uani 1 1 d . U .
C21 C 0.4037(15) 0.4744(15) 0.7870(9) 0.031(3) Uani 1 1 d . . .
H21A H 0.3413 0.4508 0.8435 0.037 Uiso 1 1 calc R U .
H21B H 0.4546 0.5803 0.8229 0.037 Uiso 1 1 calc R U .
C22 C 0.1874(9) 0.5603(8) 0.6369(6) 0.0224(15) Uani 1 1 d . . .
H22 H 0.2694 0.6452 0.6396 0.027 Uiso 1 1 calc R U .
C23 C 0.0390(15) 0.5051(12) 0.4999(10) 0.022(2) Uani 1 1 d . U .
C24 C 0.1070(9) 0.6117(9) 0.7465(7) 0.0390(18) Uani 1 1 d . . .
H24A H 0.0372 0.5270 0.7514 0.058 Uiso 1 1 calc R U .
H24B H 0.0329 0.6808 0.7239 0.058 Uiso 1 1 calc R U .
H24C H 0.2006 0.6596 0.8327 0.058 Uiso 1 1 calc R U .
O1 O 0.2190(10) -0.1002(9) 0.2544(7) 0.0212(17) Uani 1 1 d . . .
O2 O 0.2809(11) -0.3235(11) 0.1852(9) 0.063(3) Uani 1 1 d . . .
O3 O -0.0845(9) -0.1702(8) 0.0506(6) 0.0222(15) Uani 1 1 d . . .
O4 O -0.4974(9) 0.0789(10) 0.2047(6) 0.0199(17) Uani 1 1 d . . .
O5 O -0.7744(10) 0.0361(10) 0.0568(6) 0.0261(18) Uani 1 1 d . U .
O6 O -0.7616(10) 0.0722(10) -0.3990(7) 0.0242(18) Uani 1 1 d . . .
O7 O -0.5377(10) -0.0037(10) -0.4568(7) 0.029(2) Uani 1 1 d . . .
O8 O 0.0089(10) 0.3708(9) 0.4280(6) 0.0207(17) Uani 1 1 d . . .
O9 O -0.0534(12) 0.5950(10) 0.4639(8) 0.045(2) Uani 1 1 d . . .
O10 O 0.2794(9) 0.4408(8) 0.6507(6) 0.0210(15) Uani 1 1 d . . .
O11 O 0.7066(10) 0.1990(10) 0.4695(6) 0.0229(18) Uani 1 1 d . . .
O12 O 0.9787(9) 0.2188(10) 0.6144(7) 0.0231(17) Uani 1 1 d . . .
O13 O 0.7516(10) 0.2648(9) 1.1313(7) 0.0210(17) Uani 1 1 d . . .
O14 O 0.9761(11) 0.1867(10) 1.0755(7) 0.029(2) Uani 1 1 d . . .
O15 O 0.2840(9) 0.1952(9) 0.3729(6) 0.0140(16) Uani 1 1 d D . .
H151 H 0.365(6) 0.259(5) 0.365(6) 0.021 Uiso 1 1 d D U .
O16 O -0.0701(10) 0.0772(9) 0.3098(7) 0.0199(17) Uani 1 1 d D . .
H161 H -0.120(8) -0.017(3) 0.292(7) 0.030 Uiso 1 1 d D U .
O17 O -0.3840(11) 0.4054(11) 0.3273(8) 0.042(2) Uani 1 1 d . . .
H171 H -0.3067 0.4696 0.3233 0.063 Uiso 1 1 d R U .
H172 H -0.4867 0.4056 0.2746 0.063 Uiso 1 1 d R U .
O18 O 0.6065(11) -0.1254(10) 0.3430(8) 0.037(2) Uani 1 1 d . . .
H181 H 0.5304 -0.2048 0.2933 0.055 Uiso 1 1 d R U .
H182 H 0.6524 -0.1315 0.4224 0.055 Uiso 1 1 d R U .
O19 O 0.8934(12) 0.8794(10) 0.5674(9) 0.061(3) Uani 1 1 d . U .
H191 H 0.9836 0.9496 0.6130 0.092 Uiso 1 1 d R U .
H192 H 0.9154 0.7941 0.5373 0.092 Uiso 1 1 d R U .
O20 O 0.3273(12) 0.3881(12) 0.0967(9) 0.055(3) Uani 1 1 d . . .
H201 H 0.2970 0.4655 0.1361 0.083 Uiso 1 1 d R U .
H202 H 0.2352 0.3241 0.0794 0.083 Uiso 1 1 d R U .
O21 O 0.389(3) 0.542(3) 0.434(3) 0.225(14) Uani 0.5 1 d . . P
H211 H 0.2922 0.5469 0.3773 0.338 Uiso 0.5 1 d R U P
H212 H 0.4679 0.6173 0.4506 0.338 Uiso 0.5 1 d R U P
Zn1 Zn 0.08303(11) 0.06287(11) 0.19059(8) 0.0179(3) Uani 1 1 d . . .
Zn2 Zn -0.24028(11) 0.22268(11) 0.30003(8) 0.0182(3) Uani 1 1 d . . .
Zn3 Zn 0.13409(11) 0.20685(11) 0.49316(8) 0.0182(3) Uani 1 1 d . . .
Zn4 Zn 0.45797(11) 0.04871(11) 0.37794(8) 0.0184(3) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 119.0(11) . .
C6 C1 C7 120.8(9) . .
C2 C1 C7 120.2(9) . .
C3 C2 C1 121.5(9) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 121.7(9) . .
C2 C3 C12 120.6(8) . .
C4 C3 C12 117.2(9) . .
C3 C4 C5 115.7(9) . .
C3 C4 H4 122.1 . .
C5 C4 H4 122.1 . .
C6 C5 C4 121.4(9) . .
C6 C5 C11 119.9(9) . .
C4 C5 C11 118.3(9) . .
C1 C6 C5 120.6(10) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O3 C7 C1 110.1(8) . .
O3 C7 H7A 109.6 . .
C1 C7 H7A 109.6 . .
O3 C7 H7B 109.6 . .
C1 C7 H7B 109.6 . .
H7A C7 H7B 108.2 . .
O3 C8 C10 108.6(6) . .
O3 C8 C9 108.1(7) . .
C10 C8 C9 109.9(6) . .
O3 C8 H8 110.1 . .
C10 C8 H8 110.1 . .
C9 C8 H8 110.1 . .
O2 C9 O1 127.6(12) . .
O2 C9 C8 118.0(12) . .
O1 C9 C8 114.3(10) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O4 123.9(9) . .
O5 C11 C5 118.3(9) . .
O4 C11 C5 117.6(9) . .
O6 C12 O7 127.7(9) . .
O6 C12 C3 117.8(8) . .
O7 C12 C3 114.4(9) . .
C18 C13 C14 118.7(9) . .
C18 C13 C19 122.8(9) . .
C14 C13 C19 118.5(9) . .
C13 C14 C15 120.5(9) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 118.5(10) . .
C16 C15 C21 117.9(8) . .
C14 C15 C21 123.6(9) . .
C15 C16 C17 120.9(8) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 117.9(9) . .
C18 C17 C20 125.3(9) . .
C16 C17 C20 116.7(8) . .
C13 C18 C17 123.1(10) . .
C13 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O12 C19 O11 124.7(9) . .
O12 C19 C13 118.5(9) . .
O11 C19 C13 116.8(9) . .
O13 C20 O14 124.6(9) . .
O13 C20 C17 117.4(9) . .
O14 C20 C17 117.8(9) . .
O10 C21 C15 112.2(8) . .
O10 C21 H21A 109.2 . .
C15 C21 H21A 109.2 . .
O10 C21 H21B 109.2 . .
C15 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
O10 C22 C23 107.2(7) . .
O10 C22 C24 113.7(6) . .
C23 C22 C24 108.6(6) . .
O10 C22 H22 109.1 . .
C23 C22 H22 109.1 . .
C24 C22 H22 109.1 . .
O9 C23 O8 122.4(11) . .
O9 C23 C22 117.8(10) . .
O8 C23 C22 119.7(9) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C9 O1 Zn4 133.3(8) . .
C9 O1 Zn1 123.2(7) . .
Zn4 O1 Zn1 95.5(3) . .
C7 O3 C8 117.2(7) . .
C7 O3 Zn1 120.7(6) . .
C8 O3 Zn1 114.0(5) . .
C11 O4 Zn4 126.1(6) . 1_455
C11 O4 Zn2 132.8(6) . .
Zn4 O4 Zn2 100.2(3) 1_455 .
C11 O5 Zn1 128.4(6) . 1_455
C12 O6 Zn3 134.1(7) . 1_454
C12 O7 Zn4 134.4(8) . 1_454
C23 O8 Zn3 124.4(7) . .
C23 O8 Zn2 129.3(8) . .
Zn3 O8 Zn2 95.5(3) . .
C22 O10 C21 110.9(7) . .
C22 O10 Zn3 115.7(5) . .
C21 O10 Zn3 128.1(7) . .
C19 O11 Zn2 125.7(6) . 1_655
C19 O11 Zn4 128.6(7) . .
Zn2 O11 Zn4 101.9(3) 1_655 .
C19 O12 Zn3 130.8(7) . 1_655
C20 O13 Zn2 136.5(7) . 1_656
C20 O14 Zn1 135.4(7) . 1_656
Zn3 O15 Zn4 119.2(3) . .
Zn3 O15 Zn1 96.9(3) . .
Zn4 O15 Zn1 96.6(3) . .
Zn3 O15 H151 136(4) . .
Zn4 O15 H151 88(4) . .
Zn1 O15 H151 116(4) . .
Zn2 O16 Zn1 118.6(3) . .
Zn2 O16 Zn3 98.2(3) . .
Zn1 O16 Zn3 96.2(3) . .
Zn2 O16 H161 115(4) . .
Zn1 O16 H161 104(4) . .
Zn3 O16 H161 125(5) . .
Zn2 O17 H171 95.2 . .
Zn2 O17 H172 125.3 . .
H171 O17 H172 110.2 . .
Zn4 O18 H181 106.4 . .
Zn4 O18 H182 101.4 . .
H181 O18 H182 108.9 . .
H191 O19 H192 115.7 . .
H201 O20 H202 98.8 . .
H211 O21 H212 109.2 . .
O14 Zn1 O16 100.4(3) 1_454 .
O14 Zn1 O15 111.3(3) 1_454 .
O16 Zn1 O15 83.4(2) . .
O14 Zn1 O5 79.0(3) 1_454 1_655
O16 Zn1 O5 175.9(3) . 1_655
O15 Zn1 O5 100.6(3) . 1_655
O14 Zn1 O1 160.5(3) 1_454 .
O16 Zn1 O1 97.3(3) . .
O15 Zn1 O1 78.7(3) . .
O5 Zn1 O1 82.8(3) 1_655 .
O14 Zn1 O3 99.3(3) 1_454 .
O16 Zn1 O3 91.2(3) . .
O15 Zn1 O3 149.4(3) . .
O5 Zn1 O3 84.9(3) 1_655 .
O1 Zn1 O3 72.1(3) . .
O14 Zn1 Zn3 112.1(2) 1_454 .
O16 Zn1 Zn3 42.5(2) . .
O15 Zn1 Zn3 40.94(17) . .
O5 Zn1 Zn3 141.5(2) 1_655 .
O1 Zn1 Zn3 86.48(19) . .
O3 Zn1 Zn3 126.34(16) . .
O14 Zn1 Zn4 138.0(3) 1_454 .
O16 Zn1 Zn4 105.0(2) . .
O15 Zn1 Zn4 41.4(2) . .
O5 Zn1 Zn4 77.82(18) 1_655 .
O1 Zn1 Zn4 41.8(2) . .
O3 Zn1 Zn4 112.84(18) . .
Zn3 Zn1 Zn4 69.77(3) . .
O13 Zn2 O16 101.0(3) 1_454 .
O13 Zn2 O11 165.0(3) 1_454 1_455
O16 Zn2 O11 93.2(3) . 1_455
O13 Zn2 O4 92.9(3) 1_454 .
O16 Zn2 O4 103.4(3) . .
O11 Zn2 O4 78.9(3) 1_455 .
O13 Zn2 O8 96.4(3) 1_454 .
O16 Zn2 O8 78.6(3) . .
O11 Zn2 O8 91.2(3) 1_455 .
O4 Zn2 O8 169.9(2) . .
O13 Zn2 O17 84.6(3) 1_454 .
O16 Zn2 O17 168.9(3) . .
O11 Zn2 O17 82.2(3) 1_455 .
O4 Zn2 O17 85.7(3) . .
O8 Zn2 O17 91.3(3) . .
O13 Zn2 Zn3 116.3(2) 1_454 .
O16 Zn2 Zn3 41.7(2) . .
O11 Zn2 Zn3 77.8(2) 1_455 .
O4 Zn2 Zn3 135.6(2) . .
O8 Zn2 Zn3 41.6(2) . .
O17 Zn2 Zn3 127.2(2) . .
O6 Zn3 O15 100.1(3) 1_656 .
O6 Zn3 O12 80.4(3) 1_656 1_455
O15 Zn3 O12 179.4(3) . 1_455
O6 Zn3 O8 164.5(3) 1_656 .
O15 Zn3 O8 94.0(3) . .
O12 Zn3 O8 85.6(3) 1_455 .
O6 Zn3 O16 109.6(3) 1_656 .
O15 Zn3 O16 83.4(2) . .
O12 Zn3 O16 96.1(3) 1_455 .
O8 Zn3 O16 78.3(3) . .
O6 Zn3 O10 100.5(3) 1_656 .
O15 Zn3 O10 98.4(3) . .
O12 Zn3 O10 81.9(3) 1_455 .
O8 Zn3 O10 70.8(3) . .
O16 Zn3 O10 149.2(3) . .
O6 Zn3 Zn1 109.4(2) 1_656 .
O15 Zn3 Zn1 42.18(19) . .
O12 Zn3 Zn1 137.3(2) 1_455 .
O8 Zn3 Zn1 85.49(19) . .
O16 Zn3 Zn1 41.28(19) . .
O10 Zn3 Zn1 133.05(16) . .
O6 Zn3 Zn2 137.5(2) 1_656 .
O15 Zn3 Zn2 102.97(18) . .
O12 Zn3 Zn2 76.5(2) 1_455 .
O8 Zn3 Zn2 42.9(2) . .
O16 Zn3 Zn2 40.1(2) . .
O10 Zn3 Zn2 110.74(17) . .
Zn1 Zn3 Zn2 68.84(3) . .
O7 Zn4 O15 100.7(3) 1_656 .
O7 Zn4 O1 93.8(3) 1_656 .
O15 Zn4 O1 80.1(3) . .
O7 Zn4 O11 96.2(3) 1_656 .
O15 Zn4 O11 101.2(3) . .
O1 Zn4 O11 169.5(3) . .
O7 Zn4 O4 166.9(3) 1_656 1_655
O15 Zn4 O4 92.2(3) . 1_655
O1 Zn4 O4 90.7(3) . 1_655
O11 Zn4 O4 78.8(3) . 1_655
O7 Zn4 O18 86.3(3) 1_656 .
O15 Zn4 O18 169.0(3) . .
O1 Zn4 O18 91.0(3) . .
O11 Zn4 O18 86.3(3) . .
O4 Zn4 O18 81.3(3) 1_655 .
O7 Zn4 Zn1 114.7(2) 1_656 .
O15 Zn4 Zn1 42.00(19) . .
O1 Zn4 Zn1 42.7(2) . .
O11 Zn4 Zn1 133.7(2) . .
O4 Zn4 Zn1 76.70(19) 1_655 .
O18 Zn4 Zn1 127.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.357(14) .
C1 C2 1.392(13) .
C1 C7 1.514(15) .
C2 C3 1.353(15) .
C2 H2 0.9300 .
C3 C4 1.395(13) .
C3 C12 1.537(13) .
C4 C5 1.434(12) .
C4 H4 0.9300 .
C5 C6 1.372(14) .
C5 C11 1.505(13) .
C6 H6 0.9300 .
C7 O3 1.413(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O3 1.445(10) .
C8 C10 1.486(9) .
C8 C9 1.556(13) .
C8 H8 0.9800 .
C9 O2 1.222(14) .
C9 O1 1.254(15) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O5 1.252(12) .
C11 O4 1.278(11) .
C12 O6 1.239(13) .
C12 O7 1.248(12) .
C13 C18 1.342(13) .
C13 C14 1.409(14) .
C13 C19 1.479(13) .
C14 C15 1.412(13) .
C14 H14 0.9300 .
C15 C16 1.378(13) .
C15 C21 1.487(15) .
C16 C17 1.416(14) .
C16 H16 0.9300 .
C17 C18 1.388(13) .
C17 C20 1.479(12) .
C18 H18 0.9300 .
C19 O12 1.226(12) .
C19 O11 1.287(11) .
C20 O13 1.247(12) .
C20 O14 1.276(13) .
C21 O10 1.439(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O10 1.435(10) .
C22 C23 1.511(12) .
C22 C24 1.538(8) .
C22 H22 0.9800 .
C23 O9 1.250(13) .
C23 O8 1.262(12) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O1 Zn4 2.088(8) .
O1 Zn1 2.127(8) .
O3 Zn1 2.318(7) .
O4 Zn4 2.126(6) 1_455
O4 Zn2 2.144(7) .
O5 Zn1 2.121(7) 1_455
O6 Zn3 2.029(8) 1_454
O7 Zn4 1.991(7) 1_454
O8 Zn3 2.099(8) .
O8 Zn2 2.149(8) .
O10 Zn3 2.337(7) .
O11 Zn2 2.097(6) 1_655
O11 Zn4 2.119(8) .
O12 Zn3 2.096(6) 1_655
O13 Zn2 1.975(6) 1_656
O14 Zn1 2.002(8) 1_656
O15 Zn3 2.051(6) .
O15 Zn4 2.078(7) .
O15 Zn1 2.101(7) .
O15 H151 0.888(12) .
O16 Zn2 2.048(8) .
O16 Zn1 2.062(7) .
O16 Zn3 2.112(7) .
O16 H161 0.887(12) .
O17 Zn2 2.195(9) .
O17 H171 0.8500 .
O17 H172 0.8500 .
O18 Zn4 2.167(9) .
O18 H181 0.8500 .
O18 H182 0.8500 .
O19 H191 0.8500 .
O19 H192 0.8500 .
O20 H201 0.8500 .
O20 H202 0.8500 .
O21 H211 0.8500 .
O21 H212 0.8500 .
Zn1 O14 2.002(8) 1_454
Zn1 O5 2.121(7) 1_655
Zn1 Zn3 3.1068(7) .
Zn1 Zn4 3.1194(14) .
Zn2 O13 1.975(6) 1_454
Zn2 O11 2.097(6) 1_455
Zn2 Zn3 3.1441(15) .
Zn3 O6 2.029(8) 1_656
Zn3 O12 2.096(6) 1_455
Zn4 O7 1.991(7) 1_656
Zn4 O4 2.126(6) 1_655
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
O15 H151 O17 0.888(12) 2.555(19) 3.436(12) 171(5) 1_655
O15 H151 O21 0.888(12) 2.56(6) 3.15(3) 124(5) .
O16 H161 O18 0.887(12) 2.63(5) 3.270(11) 129(5) 1_455
O17 H171 O9 0.85 2.13 2.780(13) 133.0 .
O17 H172 O20 0.85 2.00 2.797(10) 155.6 1_455
O18 H181 O2 0.85 2.02 2.808(13) 153.8 .
O18 H182 O19 0.85 2.06 2.781(10) 141.9 1_545
O19 H191 O6 0.85 2.33 3.048(13) 142.5 1_766
O19 H191 O12 0.85 2.56 3.095(13) 122.3 1_565
O19 H192 O9 0.85 1.93 2.775(13) 175.8 1_655
O20 H201 O2 0.85 1.96 2.761(13) 156.0 1_565
O20 H202 O14 0.85 2.34 3.177(13) 166.7 1_454
