#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022175.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_7022175
loop_
_publ_author_name
'Du, Peng'
'Yang, Yan'
'Yang, Jin'
'Liu, Bing-Kun'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, structures, photoluminescence, photocatalysis, and
 photoelectronic effects of 3D mixed high-connected metal-organic
 frameworks based on octanuclear and dodecanuclear secondary building
 units.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1567
_journal_page_last               1580
_journal_paper_doi               10.1039/c2dt31964k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C44 H31.5 O19.5 Zn4'
_chemical_formula_sum            'C44 H31.5 O19.5 Zn4'
_chemical_formula_weight         1133.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.232(5)
_cell_angle_beta                 98.832(5)
_cell_angle_gamma                102.174(5)
_cell_formula_units_Z            2
_cell_length_a                   10.155(5)
_cell_length_b                   14.998(5)
_cell_length_c                   15.195(5)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2537
_cell_measurement_theta_min      2.8155
_cell_volume                     2172.7(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16746
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7615
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+2.4231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5335
_reflns_number_total             7615
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31964k.txt
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7022175
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.86712(6) 0.22772(4) 0.52450(5) 0.03047(19) Uani 1 1 d .
Zn2 Zn 0.93296(7) 0.17422(5) 0.71662(5) 0.0379(2) Uani 1 1 d .
Zn3 Zn 0.61685(6) 0.06615(4) 0.58150(4) 0.02634(17) Uani 1 1 d .
Zn4 Zn 0.61760(7) 0.08975(5) 0.35125(5) 0.0422(2) Uani 1 1 d .
C1 C 0.5185(5) 0.7113(3) 0.5218(4) 0.0251(12) Uani 1 1 d .
C2 C 0.6420(5) 0.7332(4) 0.4929(4) 0.0280(13) Uani 1 1 d .
H2 H 0.6533 0.7754 0.4556 0.034 Uiso 1 1 calc R
C3 C 0.7478(5) 0.6938(3) 0.5182(4) 0.0272(13) Uani 1 1 d .
C4 C 0.7294(5) 0.6287(4) 0.5710(4) 0.0317(13) Uani 1 1 d .
H4 H 0.8005 0.6015 0.5884 0.038 Uiso 1 1 calc R
C5 C 0.6048(6) 0.6039(4) 0.5983(4) 0.0333(14) Uani 1 1 d .
C6 C 0.4996(5) 0.6462(4) 0.5750(4) 0.0304(13) Uani 1 1 d .
H6 H 0.4173 0.6309 0.5948 0.036 Uiso 1 1 calc R
C7 C 0.4158(5) 0.7655(3) 0.4980(4) 0.0264(12) Uani 1 1 d .
C8 C 0.8821(6) 0.7251(4) 0.4910(4) 0.0310(13) Uani 1 1 d .
C9 C 0.4759(6) 0.4990(4) 0.6719(4) 0.0349(14) Uani 1 1 d .
H9A H 0.4065 0.4698 0.6165 0.042 Uiso 1 1 calc R
H9B H 0.4440 0.5476 0.7085 0.042 Uiso 1 1 calc R
C10 C 0.4985(6) 0.4268(4) 0.7252(4) 0.0316(13) Uani 1 1 d .
C11 C 0.6206(6) 0.4009(4) 0.7391(5) 0.0404(16) Uani 1 1 d .
H11 H 0.6920 0.4259 0.7124 0.048 Uiso 1 1 calc R
C12 C 0.6376(6) 0.3380(4) 0.7927(5) 0.0436(16) Uani 1 1 d .
H12 H 0.7214 0.3219 0.8021 0.052 Uiso 1 1 calc R
C13 C 0.5334(6) 0.2982(4) 0.8327(4) 0.0326(14) Uani 1 1 d .
C14 C 0.4094(7) 0.3213(4) 0.8146(5) 0.0467(17) Uani 1 1 d .
H14 H 0.3364 0.2944 0.8389 0.056 Uiso 1 1 calc R
C15 C 0.3920(6) 0.3841(4) 0.7608(5) 0.0444(16) Uani 1 1 d .
H15 H 0.3069 0.3978 0.7484 0.053 Uiso 1 1 calc R
C16 C 0.5575(6) 0.2344(4) 0.8960(4) 0.0379(15) Uani 1 1 d .
C17 C 0.6344(7) 0.1695(4) 0.8816(5) 0.0472(17) Uani 1 1 d .
C18 C 0.6596(9) 0.1188(5) 0.9465(5) 0.067(2) Uani 1 1 d .
H18 H 0.7158 0.0776 0.9374 0.080 Uiso 1 1 calc R
C19 C 0.6051(10) 0.1271(6) 1.0230(5) 0.073(2) Uani 1 1 d .
H19 H 0.6218 0.0913 1.0651 0.087 Uiso 1 1 calc R
C20 C 0.5255(9) 0.1891(5) 1.0369(5) 0.064(2) Uani 1 1 d .
H20 H 0.4868 0.1953 1.0888 0.076 Uiso 1 1 calc R
C21 C 0.5017(8) 0.2427(5) 0.9747(5) 0.0524(18) Uani 1 1 d .
H21 H 0.4476 0.2850 0.9855 0.063 Uiso 1 1 calc R
C22 C 0.6914(8) 0.1492(4) 0.7958(5) 0.0463(17) Uani 1 1 d .
C23 C 1.2178(5) 0.1270(3) 1.2864(4) 0.0234(12) Uani 1 1 d .
C24 C 1.0968(5) 0.1130(3) 1.3192(4) 0.0254(12) Uani 1 1 d .
H24 H 1.0897 0.0821 1.3663 0.030 Uiso 1 1 calc R
C25 C 0.9863(5) 0.1443(4) 1.2829(4) 0.0283(13) Uani 1 1 d .
C26 C 0.9966(6) 0.1914(4) 1.2132(4) 0.0401(15) Uani 1 1 d .
H26 H 0.9222 0.2114 1.1874 0.048 Uiso 1 1 calc R
C27 C 1.1193(6) 0.2081(4) 1.1824(4) 0.0377(15) Uani 1 1 d .
C28 C 1.2287(6) 0.1772(4) 1.2188(4) 0.0320(13) Uani 1 1 d .
H28 H 1.3107 0.1899 1.1981 0.038 Uiso 1 1 calc R
C29 C 1.3343(5) 0.0908(3) 1.3256(4) 0.0246(12) Uani 1 1 d .
C30 C 0.8562(6) 0.1274(4) 1.3188(4) 0.0310(13) Uani 1 1 d .
C31 C 1.1474(12) 0.3498(6) 1.1370(6) 0.097(4) Uani 1 1 d .
H31A H 1.2328 0.3787 1.1812 0.116 Uiso 1 1 calc R
H31B H 1.0722 0.3633 1.1654 0.116 Uiso 1 1 calc R
C32 C 1.1490(11) 0.3895(5) 1.0532(5) 0.065(2) Uani 1 1 d .
C33 C 1.0261(9) 0.3770(4) 0.9931(6) 0.063(2) Uani 1 1 d .
H33 H 0.9453 0.3424 1.0040 0.076 Uiso 1 1 calc R
C34 C 1.0209(7) 0.4153(4) 0.9166(5) 0.0461(17) Uani 1 1 d .
H34 H 0.9372 0.4083 0.8779 0.055 Uiso 1 1 calc R
C35 C 1.1421(7) 0.4641(4) 0.8988(4) 0.0345(14) Uani 1 1 d .
C36 C 1.2629(7) 0.4755(4) 0.9596(4) 0.0468(16) Uani 1 1 d .
H36 H 1.3447 0.5090 0.9490 0.056 Uiso 1 1 calc R
C37 C 1.2656(9) 0.4383(5) 1.0359(5) 0.060(2) Uani 1 1 d .
H37 H 1.3489 0.4471 1.0757 0.071 Uiso 1 1 calc R
C38 C 1.1395(6) 0.5070(4) 0.8179(4) 0.0323(13) Uani 1 1 d .
C39 C 1.0624(6) 0.4617(4) 0.7299(4) 0.0298(13) Uani 1 1 d .
C40 C 1.0633(7) 0.5094(4) 0.6593(5) 0.0450(16) Uani 1 1 d .
H40 H 1.0090 0.4803 0.6016 0.054 Uiso 1 1 calc R
C41 C 1.1449(7) 0.5998(5) 0.6753(5) 0.0540(19) Uani 1 1 d .
H41 H 1.1474 0.6304 0.6276 0.065 Uiso 1 1 calc R
C42 C 1.2215(7) 0.6441(4) 0.7605(5) 0.0461(17) Uani 1 1 d .
H42 H 1.2762 0.7048 0.7711 0.055 Uiso 1 1 calc R
C43 C 1.2173(6) 0.5986(4) 0.8308(4) 0.0388(15) Uani 1 1 d .
H43 H 1.2681 0.6301 0.8889 0.047 Uiso 1 1 calc R
C44 C 0.9868(6) 0.3602(4) 0.7021(4) 0.0328(14) Uani 1 1 d .
O1 O 0.4321(4) 0.8112(3) 0.4393(3) 0.0348(10) Uani 1 1 d .
O2 O 0.3175(4) 0.7655(3) 0.5429(3) 0.0329(9) Uani 1 1 d .
O3 O 0.9838(4) 0.6966(3) 0.5229(3) 0.0404(10) Uani 1 1 d .
O4 O 0.8939(4) 0.7805(3) 0.4401(3) 0.0448(11) Uani 1 1 d D
O5 O 0.6004(4) 0.5386(3) 0.6493(4) 0.0546(13) Uani 1 1 d .
O6 O 0.8196(5) 0.1599(4) 0.8068(3) 0.0620(14) Uani 1 1 d .
O7 O 0.6097(5) 0.1218(3) 0.7213(3) 0.0462(11) Uani 1 1 d .
O8 O 0.7465(4) 0.1316(3) 1.2710(3) 0.0501(12) Uani 1 1 d .
O9 O 0.8579(4) 0.1080(3) 1.3962(3) 0.0344(9) Uani 1 1 d .
O10 O 1.3162(4) 0.0462(3) 1.3852(3) 0.0322(9) Uani 1 1 d .
O11 O 1.4434(3) 0.1089(3) 1.2948(3) 0.0326(9) Uani 1 1 d .
O12 O 1.1313(5) 0.2537(3) 1.1120(3) 0.0508(12) Uani 1 1 d .
O13 O 1.0344(4) 0.3047(3) 0.7438(3) 0.0396(10) Uani 1 1 d .
O14 O 0.8838(4) 0.3341(3) 0.6366(3) 0.0413(10) Uani 1 1 d .
O15 O 0.8296(4) 0.1250(3) 0.5911(3) 0.0287(10) Uani 1 1 d .
O16 O 0.5871(4) 0.0101(3) 0.4388(3) 0.0258(9) Uani 1 1 d .
O1W O 1.0763(5) 0.1097(3) 0.7553(4) 0.0592(13) Uani 1 1 d D
O2W O 0.6235(10) -0.0472(6) 0.2472(7) 0.064(3) Uani 0.50 1 d P
O3W O 1.0000 1.0000 0.5000 0.096(3) Uani 1 2 d SU
O4W O 0.7988(12) 0.9065(7) 0.3816(9) 0.069(3) Uani 0.50 1 d PD
O4W' O 0.7033(10) 0.8709(6) 0.3325(7) 0.051(2) Uani 0.50 1 d P
O5W O 1.1286(19) 0.1440(12) 0.9300(10) 0.139(6) Uani 0.50 1 d PDU
H15O H 0.853(6) 0.088(4) 0.577(4) 0.02(2) Uiso 1 1 d .
H16O H 0.623(7) -0.020(4) 0.429(5) 0.03(2) Uiso 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
O15 Zn1 O3 142.40(17) . 2_766
O15 Zn1 O2 106.85(15) . 2_666
O3 Zn1 O2 108.58(16) 2_766 2_666
O15 Zn1 O14 94.83(18) . .
O3 Zn1 O14 93.33(16) 2_766 .
O2 Zn1 O14 96.51(16) 2_666 .
O15 Zn1 O9 86.07(17) . 1_554
O3 Zn1 O9 84.62(15) 2_766 1_554
O2 Zn1 O9 85.35(15) 2_666 1_554
O14 Zn1 O9 177.60(14) . 1_554
O15 Zn1 O4 84.96(15) . 2_766
O3 Zn1 O4 57.74(15) 2_766 2_766
O2 Zn1 O4 162.53(14) 2_666 2_766
O14 Zn1 O4 95.22(15) . 2_766
O9 Zn1 O4 82.63(14) 1_554 2_766
O15 Zn1 C8 113.38(19) . 2_766
O3 Zn1 C8 29.12(17) 2_766 2_766
O2 Zn1 C8 136.51(17) 2_666 2_766
O14 Zn1 C8 95.94(17) . 2_766
O9 Zn1 C8 81.66(15) 1_554 2_766
O4 Zn1 C8 28.65(16) 2_766 2_766
O6 Zn2 O13 108.1(2) . .
O6 Zn2 O15 113.0(2) . .
O13 Zn2 O15 114.45(17) . .
O6 Zn2 O1W 101.2(2) . .
O13 Zn2 O1W 103.11(18) . .
O15 Zn2 O1W 115.6(2) . .
O10 Zn3 O1 173.26(16) 2_757 2_666
O10 Zn3 O16 90.08(16) 2_757 2_656
O1 Zn3 O16 94.97(16) 2_666 2_656
O10 Zn3 O16 93.28(16) 2_757 .
O1 Zn3 O16 91.82(16) 2_666 .
O16 Zn3 O16 82.46(16) 2_656 .
O10 Zn3 O15 83.81(16) 2_757 .
O1 Zn3 O15 91.61(16) 2_666 .
O16 Zn3 O15 171.45(19) 2_656 .
O16 Zn3 O15 91.90(16) . .
O10 Zn3 O7 91.65(16) 2_757 .
O1 Zn3 O7 83.99(16) 2_666 .
O16 Zn3 O7 88.94(18) 2_656 .
O16 Zn3 O7 170.09(17) . .
O15 Zn3 O7 97.18(18) . .
O11 Zn4 O16 110.06(15) 1_454 .
O11 Zn4 O8 103.61(16) 1_454 1_554
O16 Zn4 O8 143.41(18) . 1_554
O11 Zn4 O2 94.50(15) 1_454 2_666
O16 Zn4 O2 97.48(16) . 2_666
O8 Zn4 O2 93.70(16) 1_554 2_666
O11 Zn4 O2W 99.9(3) 1_454 .
O16 Zn4 O2W 86.4(3) . .
O8 Zn4 O2W 73.9(3) 1_554 .
O2 Zn4 O2W 162.8(3) 2_666 .
O11 Zn4 O9 160.51(13) 1_454 1_554
O16 Zn4 O9 89.02(14) . 1_554
O8 Zn4 O9 59.26(15) 1_554 1_554
O2 Zn4 O9 78.56(13) 2_666 1_554
O2W Zn4 O9 84.8(3) . 1_554
O11 Zn4 C30 132.82(17) 1_454 1_554
O16 Zn4 C30 116.52(18) . 1_554
O8 Zn4 C30 29.53(18) 1_554 1_554
O2 Zn4 C30 86.81(16) 2_666 1_554
O2W Zn4 C30 76.6(3) . 1_554
O9 Zn4 C30 29.78(16) 1_554 1_554
C6 C1 C2 119.5(5) . .
C6 C1 C7 123.5(4) . .
C2 C1 C7 116.8(4) . .
C3 C2 C1 121.4(5) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 119.3(5) . .
C2 C3 C8 119.1(5) . .
C4 C3 C8 121.5(5) . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
O5 C5 C6 125.7(5) . .
O5 C5 C4 113.9(5) . .
C6 C5 C4 120.4(5) . .
C1 C6 C5 119.3(5) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
O1 C7 O2 123.2(5) . .
O1 C7 C1 118.6(4) . .
O2 C7 C1 118.2(4) . .
O4 C8 O3 120.9(5) . .
O4 C8 C3 120.2(5) . .
O3 C8 C3 118.9(5) . .
O4 C8 Zn1 70.4(3) . 2_766
O3 C8 Zn1 50.6(2) . 2_766
C3 C8 Zn1 168.2(4) . 2_766
O5 C9 C10 108.8(5) . .
O5 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O5 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C11 C10 C15 118.4(5) . .
C11 C10 C9 122.8(5) . .
C15 C10 C9 118.7(5) . .
C10 C11 C12 120.2(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 121.8(6) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 117.4(5) . .
C14 C13 C16 121.8(5) . .
C12 C13 C16 120.8(6) . .
C13 C14 C15 120.9(5) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C10 C15 C14 121.2(6) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C17 C16 C21 117.8(6) . .
C17 C16 C13 123.6(5) . .
C21 C16 C13 118.6(6) . .
C16 C17 C18 119.8(6) . .
C16 C17 C22 122.6(5) . .
C18 C17 C22 117.6(6) . .
C19 C18 C17 122.2(7) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 118.6(7) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C19 C20 C21 120.6(7) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C16 121.0(7) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
O7 C22 O6 125.3(6) . .
O7 C22 C17 118.2(7) . .
O6 C22 C17 116.5(7) . .
C24 C23 C28 118.6(5) . .
C24 C23 C29 119.9(4) . .
C28 C23 C29 121.5(4) . .
C25 C24 C23 121.1(5) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 119.8(5) . .
C24 C25 C30 120.1(5) . .
C26 C25 C30 120.1(5) . .
C27 C26 C25 119.1(5) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C28 C27 O12 118.9(5) . .
C28 C27 C26 120.9(5) . .
O12 C27 C26 120.2(5) . .
C27 C28 C23 120.4(5) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
O10 C29 O11 125.8(5) . .
O10 C29 C23 117.6(4) . .
O11 C29 C23 116.6(4) . .
O8 C30 O9 120.9(5) . .
O8 C30 C25 119.4(5) . .
O9 C30 C25 119.7(5) . .
O8 C30 Zn4 52.2(3) . 1_556
O9 C30 Zn4 68.8(3) . 1_556
C25 C30 Zn4 170.4(4) . 1_556
O12 C31 C32 109.5(6) . .
O12 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
O12 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C37 C32 C33 118.8(7) . .
C37 C32 C31 122.3(9) . .
C33 C32 C31 118.8(8) . .
C32 C33 C34 121.3(7) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C35 C34 C33 119.2(7) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C36 C35 C34 118.4(6) . .
C36 C35 C38 121.2(5) . .
C34 C35 C38 120.4(6) . .
C35 C36 C37 121.5(7) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C32 C37 C36 120.8(8) . .
C32 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C43 C38 C39 117.5(5) . .
C43 C38 C35 118.1(6) . .
C39 C38 C35 124.4(5) . .
C40 C39 C38 119.9(5) . .
C40 C39 C44 115.7(5) . .
C38 C39 C44 124.1(5) . .
C41 C40 C39 120.2(6) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C42 C41 C40 120.3(6) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 119.7(6) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C42 C43 C38 122.4(6) . .
C42 C43 H43 118.8 . .
C38 C43 H43 118.8 . .
O14 C44 O13 123.8(5) . .
O14 C44 C39 118.7(5) . .
O13 C44 C39 117.4(5) . .
C7 O1 Zn3 133.7(4) . 2_666
C7 O2 Zn1 117.7(3) . 2_666
C7 O2 Zn4 105.1(3) . 2_666
Zn1 O2 Zn4 100.35(15) 2_666 2_666
C8 O3 Zn1 100.3(3) . 2_766
C8 O4 Zn1 80.9(3) . 2_766
C5 O5 C9 119.7(4) . .
C22 O6 Zn2 127.6(5) . .
C22 O7 Zn3 137.0(4) . .
C30 O8 Zn4 98.3(4) . 1_556
C30 O9 Zn1 119.1(3) . 1_556
C30 O9 Zn4 81.4(3) . 1_556
Zn1 O9 Zn4 90.39(13) 1_556 1_556
C29 O10 Zn3 133.8(3) . 2_757
C29 O11 Zn4 123.4(3) . 1_656
C27 O12 C31 114.9(5) . .
C44 O13 Zn2 119.0(4) . .
C44 O14 Zn1 122.5(4) . .
Zn2 O15 Zn1 107.4(2) . .
Zn2 O15 Zn3 113.62(19) . .
Zn1 O15 Zn3 113.8(2) . .
Zn2 O15 H15O 102(6) . .
Zn1 O15 H15O 116(5) . .
Zn3 O15 H15O 104(5) . .
Zn4 O16 Zn3 113.38(19) . 2_656
Zn4 O16 Zn3 122.6(2) . .
Zn3 O16 Zn3 97.54(16) 2_656 .
Zn4 O16 H16O 103(6) . .
Zn3 O16 H16O 107(6) 2_656 .
Zn3 O16 H16O 113(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O15 2.005(4) .
Zn1 O3 2.007(4) 2_766
Zn1 O2 2.026(4) 2_666
Zn1 O14 2.053(4) .
Zn1 O9 2.355(4) 1_554
Zn1 O4 2.438(4) 2_766
Zn1 C8 2.556(5) 2_766
Zn2 O6 1.935(5) .
Zn2 O13 1.941(4) .
Zn2 O15 1.948(4) .
Zn2 O1W 1.989(4) .
Zn3 O10 2.066(3) 2_757
Zn3 O1 2.072(4) 2_666
Zn3 O16 2.088(4) 2_656
Zn3 O16 2.117(4) .
Zn3 O15 2.126(4) .
Zn3 O7 2.144(4) .
Zn4 O11 1.947(4) 1_454
Zn4 O16 1.971(4) .
Zn4 O8 2.009(4) 1_554
Zn4 O2 2.334(4) 2_666
Zn4 O2W 2.353(9) .
Zn4 O9 2.373(4) 1_554
Zn4 C30 2.516(5) 1_554
C1 C6 1.387(7) .
C1 C2 1.387(7) .
C1 C7 1.495(7) .
C2 C3 1.372(7) .
C2 H2 0.9300 .
C3 C4 1.380(7) .
C3 C8 1.493(7) .
C4 C5 1.391(7) .
C4 H4 0.9300 .
C5 O5 1.361(6) .
C5 C6 1.388(8) .
C6 H6 0.9300 .
C7 O1 1.238(6) .
C7 O2 1.293(6) .
C8 O4 1.241(7) .
C8 O3 1.264(7) .
C8 Zn1 2.556(5) 2_766
C9 O5 1.401(6) .
C9 C10 1.507(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.373(8) .
C10 C15 1.376(7) .
C11 C12 1.381(8) .
C11 H11 0.9300 .
C12 C13 1.386(8) .
C12 H12 0.9300 .
C13 C14 1.377(8) .
C13 C16 1.512(8) .
C14 C15 1.384(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.376(9) .
C16 C21 1.395(8) .
C17 C18 1.383(9) .
C17 C22 1.509(9) .
C18 C19 1.359(10) .
C18 H18 0.9300 .
C19 C20 1.362(11) .
C19 H19 0.9300 .
C20 C21 1.381(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O7 1.235(8) .
C22 O6 1.258(8) .
C23 C24 1.387(7) .
C23 C28 1.391(7) .
C23 C29 1.494(7) .
C24 C25 1.384(7) .
C24 H24 0.9300 .
C25 C26 1.389(7) .
C25 C30 1.497(7) .
C26 C27 1.388(8) .
C26 H26 0.9300 .
C27 C28 1.373(8) .
C27 O12 1.384(6) .
C28 H28 0.9300 .
C29 O10 1.239(6) .
C29 O11 1.266(6) .
C30 O8 1.253(7) .
C30 O9 1.264(7) .
C30 Zn4 2.516(5) 1_556
C31 O12 1.384(9) .
C31 C32 1.508(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.346(11) .
C32 C33 1.383(11) .
C33 C34 1.392(9) .
C33 H33 0.9300 .
C34 C35 1.386(8) .
C34 H34 0.9300 .
C35 C36 1.374(9) .
C35 C38 1.493(8) .
C36 C37 1.380(9) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C43 1.393(8) .
C38 C39 1.402(8) .
C39 C40 1.400(8) .
C39 C44 1.497(8) .
C40 C41 1.386(9) .
C40 H40 0.9300 .
C41 C42 1.364(10) .
C41 H41 0.9300 .
C42 C43 1.376(8) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O14 1.262(7) .
C44 O13 1.269(7) .
O1 Zn3 2.072(4) 2_666
O2 Zn1 2.026(4) 2_666
O2 Zn4 2.334(4) 2_666
O3 Zn1 2.007(3) 2_766
O4 Zn1 2.438(4) 2_766
O8 Zn4 2.009(4) 1_556
O9 Zn1 2.355(4) 1_556
O9 Zn4 2.373(4) 1_556
O10 Zn3 2.066(3) 2_757
O11 Zn4 1.947(4) 1_656
O15 H15O 0.66(5) .
O16 Zn3 2.088(4) 2_656
O16 H16O 0.65(6) .
O4W O4W' 1.089(13) .
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_4
C6 C1 C2 C3 -2.1(8) . .
C7 C1 C2 C3 174.0(5) . .
C1 C2 C3 C4 2.2(8) . .
C1 C2 C3 C8 -175.5(5) . .
C2 C3 C4 C5 -0.2(9) . .
C8 C3 C4 C5 177.4(5) . .
C3 C4 C5 O5 179.5(5) . .
C3 C4 C5 C6 -1.9(9) . .
C2 C1 C6 C5 -0.1(8) . .
C7 C1 C6 C5 -175.8(5) . .
O5 C5 C6 C1 -179.5(6) . .
C4 C5 C6 C1 2.0(9) . .
C6 C1 C7 O1 -169.3(5) . .
C2 C1 C7 O1 14.9(7) . .
C6 C1 C7 O2 13.8(8) . .
C2 C1 C7 O2 -162.1(5) . .
C2 C3 C8 O4 -5.6(8) . .
C4 C3 C8 O4 176.8(5) . .
C2 C3 C8 O3 172.2(5) . .
C4 C3 C8 O3 -5.5(8) . .
C2 C3 C8 Zn1 147.0(16) . 2_766
C4 C3 C8 Zn1 -31(2) . 2_766
O5 C9 C10 C11 -5.7(8) . .
O5 C9 C10 C15 174.9(5) . .
C15 C10 C11 C12 -4.1(10) . .
C9 C10 C11 C12 176.6(6) . .
C10 C11 C12 C13 0.9(10) . .
C11 C12 C13 C14 2.1(9) . .
C11 C12 C13 C16 -176.0(6) . .
C12 C13 C14 C15 -1.9(10) . .
C16 C13 C14 C15 176.2(6) . .
C11 C10 C15 C14 4.3(10) . .
C9 C10 C15 C14 -176.3(6) . .
C13 C14 C15 C10 -1.3(10) . .
C14 C13 C16 C17 142.9(7) . .
C12 C13 C16 C17 -39.1(9) . .
C14 C13 C16 C21 -38.6(9) . .
C12 C13 C16 C21 139.4(6) . .
C21 C16 C17 C18 -3.3(10) . .
C13 C16 C17 C18 175.3(7) . .
C21 C16 C17 C22 175.5(7) . .
C13 C16 C17 C22 -5.9(10) . .
C16 C17 C18 C19 3.4(13) . .
C22 C17 C18 C19 -175.5(8) . .
C17 C18 C19 C20 -1.5(14) . .
C18 C19 C20 C21 -0.5(13) . .
C19 C20 C21 C16 0.5(12) . .
C17 C16 C21 C20 1.4(10) . .
C13 C16 C21 C20 -177.2(6) . .
C16 C17 C22 O7 -58.6(9) . .
C18 C17 C22 O7 120.2(7) . .
C16 C17 C22 O6 123.0(7) . .
C18 C17 C22 O6 -58.2(9) . .
C28 C23 C24 C25 2.9(8) . .
C29 C23 C24 C25 -178.8(5) . .
C23 C24 C25 C26 -0.6(8) . .
C23 C24 C25 C30 179.3(5) . .
C24 C25 C26 C27 -1.5(9) . .
C30 C25 C26 C27 178.6(6) . .
C25 C26 C27 C28 1.3(10) . .
C25 C26 C27 O12 179.1(6) . .
O12 C27 C28 C23 -176.8(5) . .
C26 C27 C28 C23 1.0(9) . .
C24 C23 C28 C27 -3.1(8) . .
C29 C23 C28 C27 178.7(5) . .
C24 C23 C29 O10 2.2(7) . .
C28 C23 C29 O10 -179.5(5) . .
C24 C23 C29 O11 -177.6(5) . .
C28 C23 C29 O11 0.6(7) . .
C24 C25 C30 O8 -160.3(5) . .
C26 C25 C30 O8 19.7(8) . .
C24 C25 C30 O9 18.8(8) . .
C26 C25 C30 O9 -161.3(5) . .
C24 C25 C30 Zn4 -132(2) . 1_556
C26 C25 C30 Zn4 48(3) . 1_556
O12 C31 C32 C37 -105.2(9) . .
O12 C31 C32 C33 76.2(10) . .
C37 C32 C33 C34 -1.2(11) . .
C31 C32 C33 C34 177.5(6) . .
C32 C33 C34 C35 2.3(10) . .
C33 C34 C35 C36 -2.2(9) . .
C33 C34 C35 C38 -179.2(5) . .
C34 C35 C36 C37 1.1(9) . .
C38 C35 C36 C37 178.1(6) . .
C33 C32 C37 C36 0.1(11) . .
C31 C32 C37 C36 -178.5(7) . .
C35 C36 C37 C32 -0.1(11) . .
C36 C35 C38 C43 -42.7(8) . .
C34 C35 C38 C43 134.3(6) . .
C36 C35 C38 C39 138.3(6) . .
C34 C35 C38 C39 -44.8(8) . .
C43 C38 C39 C40 -1.4(8) . .
C35 C38 C39 C40 177.7(5) . .
C43 C38 C39 C44 172.6(5) . .
C35 C38 C39 C44 -8.3(9) . .
C38 C39 C40 C41 2.8(9) . .
C44 C39 C40 C41 -171.6(6) . .
C39 C40 C41 C42 -2.1(10) . .
C40 C41 C42 C43 -0.1(11) . .
C41 C42 C43 C38 1.6(10) . .
C39 C38 C43 C42 -0.9(9) . .
C35 C38 C43 C42 -180.0(6) . .
C40 C39 C44 O14 -31.6(7) . .
C38 C39 C44 O14 154.2(5) . .
C40 C39 C44 O13 145.6(5) . .
C38 C39 C44 O13 -28.6(8) . .
O2 C7 O1 Zn3 27.3(8) . 2_666
C1 C7 O1 Zn3 -149.5(4) . 2_666
O1 C7 O2 Zn1 35.9(6) . 2_666
C1 C7 O2 Zn1 -147.3(4) . 2_666
O1 C7 O2 Zn4 -74.7(5) . 2_666
C1 C7 O2 Zn4 102.1(4) . 2_666
O4 C8 O3 Zn1 4.2(6) . 2_766
C3 C8 O3 Zn1 -173.6(4) . 2_766
O3 C8 O4 Zn1 -3.4(5) . 2_766
C3 C8 O4 Zn1 174.3(5) . 2_766
C6 C5 O5 C9 9.1(9) . .
C4 C5 O5 C9 -172.3(5) . .
C10 C9 O5 C5 177.9(5) . .
O7 C22 O6 Zn2 20.1(10) . .
C17 C22 O6 Zn2 -161.7(4) . .
O13 Zn2 O6 C22 105.8(6) . .
O15 Zn2 O6 C22 -21.9(6) . .
O1W Zn2 O6 C22 -146.2(6) . .
O6 C22 O7 Zn3 7.7(10) . .
C17 C22 O7 Zn3 -170.5(4) . .
O10 Zn3 O7 C22 59.6(6) 2_757 .
O1 Zn3 O7 C22 -115.2(6) 2_666 .
O16 Zn3 O7 C22 149.7(6) 2_656 .
O16 Zn3 O7 C22 179.4(8) . .
O15 Zn3 O7 C22 -24.3(6) . .
O9 C30 O8 Zn4 -4.7(6) . 1_556
C25 C30 O8 Zn4 174.3(4) . 1_556
O8 C30 O9 Zn1 -81.6(6) . 1_556
C25 C30 O9 Zn1 99.3(5) . 1_556
Zn4 C30 O9 Zn1 -85.6(3) 1_556 1_556
O8 C30 O9 Zn4 4.0(5) . 1_556
C25 C30 O9 Zn4 -175.1(5) . 1_556
O11 C29 O10 Zn3 -34.7(8) . 2_757
C23 C29 O10 Zn3 145.5(4) . 2_757
O10 C29 O11 Zn4 -11.8(7) . 1_656
C23 C29 O11 Zn4 168.0(3) . 1_656
C28 C27 O12 C31 -105.8(8) . .
C26 C27 O12 C31 76.4(9) . .
C32 C31 O12 C27 -176.0(7) . .
O14 C44 O13 Zn2 -7.4(7) . .
C39 C44 O13 Zn2 175.6(3) . .
O6 Zn2 O13 C44 -95.7(4) . .
O15 Zn2 O13 C44 31.2(5) . .
O1W Zn2 O13 C44 157.7(4) . .
O13 C44 O14 Zn1 -51.3(7) . .
C39 C44 O14 Zn1 125.6(4) . .
O15 Zn1 O14 C44 73.4(4) . .
O3 Zn1 O14 C44 -69.9(4) 2_766 .
O2 Zn1 O14 C44 -179.0(4) 2_666 .
O9 Zn1 O14 C44 -38(4) 1_554 .
O4 Zn1 O14 C44 -12.0(4) 2_766 .
C8 Zn1 O14 C44 -40.8(4) 2_766 .
O6 Zn2 O15 Zn1 126.4(2) . .
O13 Zn2 O15 Zn1 2.1(3) . .
O1W Zn2 O15 Zn1 -117.6(2) . .
O6 Zn2 O15 Zn3 -0.4(3) . .
O13 Zn2 O15 Zn3 -124.7(2) . .
O1W Zn2 O15 Zn3 115.6(2) . .
O3 Zn1 O15 Zn2 68.2(4) 2_766 .
O2 Zn1 O15 Zn2 -131.98(19) 2_666 .
O14 Zn1 O15 Zn2 -33.7(2) . .
O9 Zn1 O15 Zn2 144.1(2) 1_554 .
O4 Zn1 O15 Zn2 61.2(2) 2_766 .
C8 Zn1 O15 Zn2 64.9(3) 2_766 .
O3 Zn1 O15 Zn3 -165.1(2) 2_766 .
O2 Zn1 O15 Zn3 -5.3(3) 2_666 .
O14 Zn1 O15 Zn3 93.0(2) . .
O9 Zn1 O15 Zn3 -89.2(2) 1_554 .
O4 Zn1 O15 Zn3 -172.1(2) 2_766 .
C8 Zn1 O15 Zn3 -168.4(2) 2_766 .
O10 Zn3 O15 Zn2 -77.4(2) 2_757 .
O1 Zn3 O15 Zn2 97.6(2) 2_666 .
O16 Zn3 O15 Zn2 -122.0(10) 2_656 .
O16 Zn3 O15 Zn2 -170.5(2) . .
O7 Zn3 O15 Zn2 13.5(3) . .
O10 Zn3 O15 Zn1 159.2(3) 2_757 .
O1 Zn3 O15 Zn1 -25.7(2) 2_666 .
O16 Zn3 O15 Zn1 114.7(10) 2_656 .
O16 Zn3 O15 Zn1 66.1(2) . .
O7 Zn3 O15 Zn1 -109.9(2) . .
O11 Zn4 O16 Zn3 18.6(3) 1_454 2_656
O8 Zn4 O16 Zn3 -137.2(3) 1_554 2_656
O2 Zn4 O16 Zn3 116.1(2) 2_666 2_656
O2W Zn4 O16 Zn3 -80.7(3) . 2_656
O9 Zn4 O16 Zn3 -165.5(2) 1_554 2_656
C30 Zn4 O16 Zn3 -153.7(2) 1_554 2_656
O11 Zn4 O16 Zn3 -97.9(2) 1_454 .
O8 Zn4 O16 Zn3 106.3(4) 1_554 .
O2 Zn4 O16 Zn3 -0.3(2) 2_666 .
O2W Zn4 O16 Zn3 162.9(3) . .
O9 Zn4 O16 Zn3 78.0(2) 1_554 .
C30 Zn4 O16 Zn3 89.8(3) 1_554 .
O10 Zn3 O16 Zn4 -146.3(2) 2_757 .
O1 Zn3 O16 Zn4 29.2(2) 2_666 .
O16 Zn3 O16 Zn4 124.0(3) 2_656 .
O15 Zn3 O16 Zn4 -62.4(2) . .
O7 Zn3 O16 Zn4 94.0(9) . .
O10 Zn3 O16 Zn3 89.64(17) 2_757 2_656
O1 Zn3 O16 Zn3 -94.77(17) 2_666 2_656
O16 Zn3 O16 Zn3 0.0 2_656 2_656
O15 Zn3 O16 Zn3 173.55(18) . 2_656
O7 Zn3 O16 Zn3 -30.0(10) . 2_656
