#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/69/1516975.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_1516975
loop_
_publ_author_name
'Dutta, Ananya'
'Wong-Foy, Antek G.'
'Matzger, Adam J.'
_publ_section_title
;
 Coordination copolymerization of three carboxylate linkers into a
 pillared layer framework
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3729
_journal_paper_doi               10.1039/C3SC53549E
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C43 H30 N O13 Zn4'
_chemical_formula_weight         1030.16
_chemical_name_common            UMCM-10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.471(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1259(4)
_cell_length_b                   32.5986(8)
_cell_length_c                   25.1806(18)
_cell_measurement_reflns_used    47222
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      66.53
_cell_measurement_theta_min      6.64
_cell_volume                     13866.2(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108598
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         6.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Higashi, T. 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         24085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1097
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3315
_refine_ls_wR_factor_ref         0.3829
_reflns_number_gt                13569
_reflns_number_total             24085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53549e2.cif
_cod_data_source_block           UMCM-10
_cod_depositor_comments
'Adding full bibliography for 1516974--1516975.cif.'
_cod_database_code               1516975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.11139(4) 0.93498(2) 0.29705(3) 0.0631(3) Uani 1 1 d .
Zn2 Zn 0.96428(4) 0.96216(2) 0.20988(3) 0.0642(3) Uani 1 1 d .
Zn3 Zn 1.08941(4) 0.89953(2) 0.17784(3) 0.0624(3) Uani 1 1 d .
Zn4 Zn 0.97412(4) 0.87094(2) 0.25600(3) 0.0638(3) Uani 1 1 d .
O1 O 1.0891(3) 0.99050(13) 0.31726(18) 0.0863(13) Uani 1 1 d .
O2 O 0.9910(3) 1.01057(12) 0.25339(18) 0.0856(13) Uani 1 1 d .
O3 O 0.8569(3) 0.94954(16) 0.2149(2) 0.0936(14) Uani 1 1 d .
O4 O 0.8638(3) 0.88511(15) 0.2504(2) 0.0905(14) Uani 1 1 d .
O5 O 0.9715(3) 0.97669(13) 0.13672(17) 0.0840(13) Uani 1 1 d .
O6 O 1.0591(3) 0.93234(13) 0.11417(16) 0.0875(13) Uani 1 1 d .
O7 O 1.2182(3) 0.93140(14) 0.28352(19) 0.0859(13) Uani 1 1 d .
O8 O 1.2017(2) 0.90569(14) 0.20013(19) 0.0882(13) Uani 1 1 d .
O9 O 1.0681(3) 0.84330(13) 0.15797(18) 0.0854(13) Uani 1 1 d .
O10 O 0.9828(3) 0.82395(12) 0.21182(17) 0.0809(12) Uani 1 1 d .
O11 O 1.0076(3) 0.85654(13) 0.33132(16) 0.0826(12) Uani 1 1 d .
O12 O 1.0990(3) 0.90458(14) 0.36025(17) 0.0810(13) Uani 1 1 d .
O13 O 1.0350(2) 0.91695(10) 0.23558(13) 0.0610(10) Uani 1 1 d .
N1 N 1.0112(4) 0.84250(16) 0.5828(2) 0.114(2) Uani 1 1 d .
C1 C 1.0525(5) 0.8773(2) 0.3678(2) 0.0777(19) Uani 1 1 d .
C2 C 1.0451(4) 0.86527(19) 0.4251(3) 0.0826(19) Uani 1 1 d .
C3 C 1.0823(5) 0.8883(2) 0.4673(3) 0.095(2) Uani 1 1 d .
H3 H 1.1159 0.9099 0.4607 0.115 Uiso 1 1 calc R
C4 C 1.0714(5) 0.8804(2) 0.5182(3) 0.109(3) Uani 1 1 d .
H4 H 1.0967 0.8969 0.5466 0.131 Uiso 1 1 calc R
C5 C 1.0252(5) 0.8497(2) 0.5287(3) 0.103(3) Uani 1 1 d .
C6 C 0.9889(5) 0.8235(2) 0.4874(3) 0.104(2) Uani 1 1 d .
H6 H 0.9592 0.8007 0.4953 0.124 Uiso 1 1 calc R
C7 C 0.9976(5) 0.8320(2) 0.4356(3) 0.098(2) Uani 1 1 d .
H7 H 0.9722 0.8157 0.4071 0.118 Uiso 1 1 calc R
C8 C 0.9950(5) 0.8762(2) 0.6140(3) 0.096(2) Uani 1 1 d .
C9 C 0.9430(5) 0.9054(2) 0.5919(3) 0.103(3) Uani 1 1 d .
H9 H 0.9150 0.9019 0.5569 0.124 Uiso 1 1 calc R
C10 C 0.9308(5) 0.9406(2) 0.6209(3) 0.097(2) Uani 1 1 d .
H10 H 0.8945 0.9606 0.6053 0.116 Uiso 1 1 calc R
C11 C 0.9720(4) 0.9465(2) 0.6725(3) 0.086(2) Uani 1 1 d .
C12 C 1.0226(5) 0.9159(2) 0.6948(3) 0.101(2) Uani 1 1 d .
H12 H 1.0497 0.9186 0.7302 0.121 Uiso 1 1 calc R
C13 C 1.0340(5) 0.8808(2) 0.6650(3) 0.109(3) Uani 1 1 d .
H13 H 1.0690 0.8603 0.6805 0.131 Uiso 1 1 calc R
C14 C 1.0110(5) 0.8019(2) 0.6046(3) 0.102(2) Uani 1 1 d .
C15 C 0.8285(4) 0.9167(3) 0.2344(3) 0.092(2) Uani 1 1 d .
C16 C 0.7390(5) 0.9194(3) 0.2359(3) 0.099(2) Uani 1 1 d .
C17 C 0.7041(5) 0.8861(3) 0.2543(4) 0.132(3) Uani 1 1 d .
H47 H 0.7346 0.8626 0.2649 0.158 Uiso 1 1 calc R
C18 C 0.6229(6) 0.8862(4) 0.2577(5) 0.141(4) Uani 1 1 d .
C19 C 0.5800(5) 0.9211(3) 0.2404(4) 0.116(3) Uani 1 1 d .
C20 C 0.6160(5) 0.9530(4) 0.2215(5) 0.142(4) Uani 1 1 d .
C21 C 0.6937(5) 0.9527(3) 0.2184(4) 0.130(3) Uani 1 1 d .
H21 H 0.7168 0.9755 0.2042 0.155 Uiso 1 1 calc R
C22 C 0.5848(6) 0.8482(3) 0.2771(6) 0.205(6) Uani 1 1 d .
H22A H 0.5440 0.8382 0.2487 0.246 Uiso 1 1 calc R
H22B H 0.5615 0.8549 0.3085 0.246 Uiso 1 1 calc R
H22C H 0.6247 0.8271 0.2864 0.246 Uiso 1 1 calc R
C23 C 0.5657(6) 0.9912(4) 0.2009(7) 0.251(8) Uani 1 1 d .
H23A H 0.5414 1.0024 0.2299 0.301 Uiso 1 1 calc R
H23B H 0.5248 0.9833 0.1713 0.301 Uiso 1 1 calc R
H23C H 0.5996 1.0118 0.1885 0.301 Uiso 1 1 calc R
C24 C 0.4931(5) 0.9195(3) 0.2422(4) 0.113(3) Uani 1 1 d .
C25 C 0.4644(5) 0.9333(3) 0.2864(4) 0.127(3) Uani 1 1 d .
C26 C 0.3833(5) 0.9335(3) 0.2862(4) 0.126(3) Uani 1 1 d .
H26 H 0.3636 0.9437 0.3163 0.151 Uiso 1 1 calc R
C27 C 1.3305(4) 0.9188(2) 0.2420(3) 0.098(2) Uani 1 1 d .
C28 C 1.2432(4) 0.9195(2) 0.2437(3) 0.0827(19) Uani 1 1 d .
C29 C 0.3611(5) 0.9047(3) 0.1973(4) 0.142(4) Uani 1 1 d .
H29 H 0.3270 0.8946 0.1671 0.171 Uiso 1 1 calc R
C30 C 0.4394(6) 0.9057(3) 0.1980(4) 0.148(4) Uani 1 1 d .
C31 C 0.4720(6) 0.8895(5) 0.1459(5) 0.250(8) Uani 1 1 d .
H31A H 0.5056 0.8658 0.1555 0.300 Uiso 1 1 calc R
H31B H 0.5024 0.9110 0.1322 0.300 Uiso 1 1 calc R
H31C H 0.4278 0.8818 0.1185 0.300 Uiso 1 1 calc R
C32 C 0.5185(5) 0.9493(4) 0.3370(5) 0.208(6) Uani 1 1 d .
H32A H 0.5492 0.9724 0.3274 0.249 Uiso 1 1 calc R
H32B H 0.5539 0.9276 0.3524 0.249 Uiso 1 1 calc R
H32C H 0.4863 0.9582 0.3632 0.249 Uiso 1 1 calc R
C33 C 1.0121(4) 0.9627(2) 0.1043(3) 0.0744(17) Uani 1 1 d .
C34 C 1.0068(4) 0.98130(19) 0.0502(2) 0.0766(18) Uani 1 1 d .
C35 C 1.0469(5) 0.9670(2) 0.0131(3) 0.107(3) Uani 1 1 d .
H35 H 1.0788 0.9436 0.0209 0.128 Uiso 1 1 calc R
C36 C 1.0429(5) 0.9855(2) -0.0367(3) 0.113(3) Uani 1 1 d .
H36 H 1.0740 0.9756 -0.0614 0.135 Uiso 1 1 calc R
C37 C 1.0240(4) 0.8172(2) 0.1751(3) 0.0741(17) Uani 1 1 d .
C38 C 1.0188(4) 0.77538(19) 0.1504(3) 0.0806(19) Uani 1 1 d .
C39 C 1.0661(5) 0.7658(2) 0.1128(3) 0.099(2) Uani 1 1 d .
H39 H 1.1002 0.7860 0.1027 0.119 Uiso 1 1 calc R
C40 C 1.0646(5) 0.7279(2) 0.0897(3) 0.112(3) Uani 1 1 d .
H40 H 1.0980 0.7215 0.0648 0.134 Uiso 1 1 calc R
C41 C 1.0357(5) 1.0154(2) 0.2972(3) 0.083(2) Uani 1 1 d .
C42 C 0.9663(5) 0.7085(2) 0.1443(3) 0.108(3) Uani 1 1 d .
H42 H 0.9338 0.6885 0.1564 0.129 Uiso 1 1 calc R
C43 C 0.9687(4) 0.74652(19) 0.1657(3) 0.090(2) Uani 1 1 d .
H43 H 0.9361 0.7532 0.1911 0.108 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
N N 0.0311 0.0180 '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
O12 Zn1 O7 110.8(2) . .
O12 Zn1 O1 102.2(2) . .
O7 Zn1 O1 109.8(2) . .
O12 Zn1 O13 110.65(17) . .
O7 Zn1 O13 112.12(18) . .
O1 Zn1 O13 110.83(17) . .
O3 Zn2 O5 109.3(2) . .
O3 Zn2 O2 106.2(2) . .
O5 Zn2 O2 107.16(19) . .
O3 Zn2 O13 111.57(19) . .
O5 Zn2 O13 111.69(17) . .
O2 Zn2 O13 110.67(17) . .
O3 Zn2 Zn3 125.38(16) . .
O5 Zn2 Zn3 76.21(14) . .
O2 Zn2 Zn3 124.42(14) . .
O13 Zn2 Zn3 35.49(10) . .
O9 Zn3 O8 108.3(2) . .
O9 Zn3 O6 107.44(19) . .
O8 Zn3 O6 107.7(2) . .
O9 Zn3 O13 112.40(17) . .
O8 Zn3 O13 109.40(17) . .
O6 Zn3 O13 111.43(16) . .
O9 Zn3 Zn4 76.59(14) . .
O8 Zn3 Zn4 123.24(14) . .
O6 Zn3 Zn4 125.03(14) . .
O13 Zn3 Zn4 35.80(10) . .
O9 Zn3 Zn2 125.15(14) . .
O8 Zn3 Zn2 123.09(14) . .
O6 Zn3 Zn2 75.69(13) . .
O13 Zn3 Zn2 35.74(10) . .
Zn4 Zn3 Zn2 60.68(2) . .
O10 Zn4 O4 108.6(2) . .
O10 Zn4 O13 111.57(17) . .
O4 Zn4 O13 110.94(18) . .
O10 Zn4 O11 109.55(19) . .
O4 Zn4 O11 104.9(2) . .
O13 Zn4 O11 111.04(16) . .
O10 Zn4 Zn3 75.93(13) . .
O4 Zn4 Zn3 126.22(15) . .
O13 Zn4 Zn3 35.67(11) . .
O11 Zn4 Zn3 124.45(13) . .
C41 O1 Zn1 131.0(4) . .
C41 O2 Zn2 131.2(4) . .
C15 O3 Zn2 128.7(5) . .
C15 O4 Zn4 130.5(5) . .
C33 O5 Zn2 132.1(4) . .
C33 O6 Zn3 132.0(4) . .
C28 O7 Zn1 129.8(5) . .
C28 O8 Zn3 132.1(5) . .
C37 O9 Zn3 130.9(4) . .
C37 O10 Zn4 131.9(4) . .
C1 O11 Zn4 127.9(4) . .
C1 O12 Zn1 131.8(4) . .
Zn3 O13 Zn4 108.52(17) . .
Zn3 O13 Zn1 109.98(17) . .
Zn4 O13 Zn1 110.03(16) . .
Zn3 O13 Zn2 108.76(16) . .
Zn4 O13 Zn2 109.92(17) . .
Zn1 O13 Zn2 109.60(17) . .
C8 N1 C14 119.7(6) . .
C8 N1 C5 118.7(5) . .
C14 N1 C5 121.6(6) . .
O12 C1 O11 126.5(6) . .
O12 C1 C2 119.4(6) . .
O11 C1 C2 114.1(7) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 119.6(7) . .
C7 C2 C1 121.2(7) . .
C4 C3 C2 120.8(7) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 120.8(7) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.9(7) . .
C4 C5 N1 120.5(7) . .
C6 C5 N1 118.6(7) . .
C7 C6 C5 118.6(7) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C2 119.5(7) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
C13 C8 C9 119.8(7) . .
C13 C8 N1 120.3(7) . .
C9 C8 N1 119.8(6) . .
C8 C9 C10 120.6(7) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 120.5(7) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 118.0(7) . .
C12 C11 C41 120.3(7) . 3_776
C10 C11 C41 121.7(7) . 3_776
C11 C12 C13 120.5(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 120.6(7) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C42 C14 C40 118.3(6) 4_576 4_576
C42 C14 N1 122.3(7) 4_576 .
C40 C14 N1 119.0(7) 4_576 .
O4 C15 O3 128.1(7) . .
O4 C15 C16 118.5(8) . .
O3 C15 C16 113.4(8) . .
C17 C16 C21 119.1(8) . .
C17 C16 C15 117.4(9) . .
C21 C16 C15 123.5(8) . .
C16 C17 C18 121.0(9) . .
C16 C17 H47 119.5 . .
C18 C17 H47 119.5 . .
C19 C18 C17 117.4(10) . .
C19 C18 C22 122.5(9) . .
C17 C18 C22 120.0(11) . .
C20 C19 C18 120.0(9) . .
C20 C19 C24 123.9(9) . .
C18 C19 C24 116.1(9) . .
C19 C20 C21 122.3(10) . .
C19 C20 C23 118.7(9) . .
C21 C20 C23 119.0(10) . .
C20 C21 C16 120.2(9) . .
C20 C21 H21 119.9 . .
C16 C21 H21 119.9 . .
C18 C22 H22A 109.5 . .
C18 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C18 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C30 118.5(8) . .
C25 C24 C19 120.5(8) . .
C30 C24 C19 120.9(8) . .
C24 C25 C26 119.6(8) . .
C24 C25 C32 122.7(8) . .
C26 C25 C32 117.7(9) . .
C25 C26 C27 121.1(8) . 1_455
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 1_455 .
C29 C27 C26 118.4(8) 1_655 1_655
C29 C27 C28 122.4(7) 1_655 .
C26 C27 C28 119.2(8) 1_655 .
O7 C28 O8 126.5(7) . .
O7 C28 C27 120.9(7) . .
O8 C28 C27 112.5(7) . .
C30 C29 C27 119.4(9) . 1_455
C30 C29 H29 120.3 . .
C27 C29 H29 120.3 1_455 .
C29 C30 C24 123.0(9) . .
C29 C30 C31 117.8(9) . .
C24 C30 C31 119.2(8) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C33 O6 124.0(6) . .
O5 C33 C34 119.9(6) . .
O6 C33 C34 116.1(6) . .
C35 C34 C36 117.9(6) . 3_775
C35 C34 C33 122.8(6) . .
C36 C34 C33 119.3(6) 3_775 .
C34 C35 C36 121.9(6) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C34 C36 C35 120.1(7) 3_775 .
C34 C36 H36 120.0 3_775 .
C35 C36 H36 120.0 . .
O9 C37 O10 124.6(6) . .
O9 C37 C38 118.1(6) . .
O10 C37 C38 117.3(6) . .
C43 C38 C39 120.3(6) . .
C43 C38 C37 120.4(6) . .
C39 C38 C37 119.4(6) . .
C40 C39 C38 121.6(7) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C14 118.2(7) . 4_575
C39 C40 H40 120.9 . .
C14 C40 H40 120.9 4_575 .
O2 C41 O1 124.9(6) . .
O2 C41 C11 118.0(7) . 3_776
O1 C41 C11 117.1(6) . 3_776
C43 C42 C14 121.6(7) . 4_575
C43 C42 H42 119.2 . .
C14 C42 H42 119.2 4_575 .
C42 C43 C38 119.8(7) . .
C42 C43 H43 120.1 . .
C38 C43 H43 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.916(4) .
Zn1 O7 1.919(5) .
Zn1 O1 1.935(4) .
Zn1 O13 1.946(3) .
Zn2 O3 1.908(5) .
Zn2 O5 1.926(4) .
Zn2 O2 1.933(4) .
Zn2 O13 1.949(3) .
Zn2 Zn3 3.1589(11) .
Zn3 O9 1.919(4) .
Zn3 O8 1.924(4) .
Zn3 O6 1.926(4) .
Zn3 O13 1.937(4) .
Zn3 Zn4 3.1494(11) .
Zn4 O10 1.913(4) .
Zn4 O4 1.928(4) .
Zn4 O13 1.943(4) .
Zn4 O11 1.946(4) .
O1 C41 1.264(8) .
O2 C41 1.245(7) .
O3 C15 1.305(9) .
O4 C15 1.228(9) .
O5 C33 1.243(7) .
O6 C33 1.275(7) .
O7 C28 1.218(8) .
O8 C28 1.285(7) .
O9 C37 1.260(7) .
O10 C37 1.270(7) .
O11 C1 1.289(7) .
O12 C1 1.231(8) .
N1 C8 1.404(7) .
N1 C14 1.434(8) .
N1 C5 1.441(8) .
C1 C2 1.519(9) .
C2 C3 1.370(8) .
C2 C7 1.406(9) .
C3 C4 1.351(9) .
C3 H3 0.9400 .
C4 C5 1.330(9) .
C4 H4 0.9400 .
C5 C6 1.409(9) .
C6 C7 1.366(8) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C13 1.355(9) .
C8 C9 1.358(9) .
C9 C10 1.393(9) .
C9 H9 0.9400 .
C10 C11 1.386(9) .
C10 H10 0.9400 .
C11 C12 1.380(9) .
C11 C41 1.475(9) 3_776
C12 C13 1.397(8) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C42 1.395(9) 4_576
C14 C40 1.429(9) 4_576
C15 C16 1.541(10) .
C16 C17 1.356(10) .
C16 C21 1.365(10) .
C17 C18 1.407(11) .
C17 H47 0.9400 .
C18 C19 1.387(12) .
C18 C22 1.518(12) .
C19 C20 1.335(11) .
C19 C24 1.497(11) .
C20 C21 1.345(11) .
C20 C23 1.554(12) .
C21 H21 0.9400 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 C25 1.363(11) .
C24 C30 1.397(12) .
C25 C26 1.388(10) .
C25 C32 1.540(11) .
C26 C27 1.399(10) 1_455
C26 H26 0.9400 .
C27 C29 1.394(10) 1_655
C27 C26 1.399(10) 1_655
C27 C28 1.503(9) .
C29 C30 1.339(10) .
C29 C27 1.394(10) 1_455
C29 H29 0.9400 .
C30 C31 1.597(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 C34 1.478(8) .
C34 C35 1.333(8) .
C34 C36 1.383(9) 3_775
C35 C36 1.384(9) .
C35 H35 0.9400 .
C36 C34 1.383(9) 3_775
C36 H36 0.9400 .
C37 C38 1.495(8) .
C38 C43 1.370(8) .
C38 C39 1.380(9) .
C39 C40 1.364(8) .
C39 H39 0.9400 .
C40 C14 1.429(9) 4_575
C40 H40 0.9400 .
C41 C11 1.475(9) 3_776
C42 C43 1.350(8) .
C42 C14 1.395(9) 4_575
C42 H42 0.9400 .
C43 H43 0.9400 .
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
O3 Zn2 Zn3 O9 2.3(2) . .
O5 Zn2 Zn3 O9 -101.8(2) . .
O2 Zn2 Zn3 O9 156.7(2) . .
O13 Zn2 Zn3 O9 79.6(2) . .
O3 Zn2 Zn3 O8 -154.2(2) . .
O5 Zn2 Zn3 O8 101.7(2) . .
O2 Zn2 Zn3 O8 0.2(2) . .
O13 Zn2 Zn3 O8 -76.9(2) . .
O3 Zn2 Zn3 O6 103.7(2) . .
O5 Zn2 Zn3 O6 -0.3(2) . .
O2 Zn2 Zn3 O6 -101.9(2) . .
O13 Zn2 Zn3 O6 -178.9(2) . .
O3 Zn2 Zn3 O13 -77.3(2) . .
O5 Zn2 Zn3 O13 178.6(2) . .
O2 Zn2 Zn3 O13 77.1(2) . .
O3 Zn2 Zn3 Zn4 -41.63(18) . .
O5 Zn2 Zn3 Zn4 -145.69(14) . .
O2 Zn2 Zn3 Zn4 112.77(16) . .
O13 Zn2 Zn3 Zn4 35.71(17) . .
O9 Zn3 Zn4 O10 -2.20(19) . .
O8 Zn3 Zn4 O10 -105.5(2) . .
O6 Zn3 Zn4 O10 99.9(2) . .
O13 Zn3 Zn4 O10 177.8(2) . .
Zn2 Zn3 Zn4 O10 142.15(13) . .
O9 Zn3 Zn4 O4 -105.1(2) . .
O8 Zn3 Zn4 O4 151.6(3) . .
O6 Zn3 Zn4 O4 -3.0(2) . .
O13 Zn3 Zn4 O4 74.9(2) . .
Zn2 Zn3 Zn4 O4 39.25(18) . .
O9 Zn3 Zn4 O13 180.0(2) . .
O8 Zn3 Zn4 O13 76.7(2) . .
O6 Zn3 Zn4 O13 -77.9(2) . .
Zn2 Zn3 Zn4 O13 -35.65(17) . .
O9 Zn3 Zn4 O11 102.1(2) . .
O8 Zn3 Zn4 O11 -1.2(2) . .
O6 Zn3 Zn4 O11 -155.9(2) . .
O13 Zn3 Zn4 O11 -77.9(2) . .
Zn2 Zn3 Zn4 O11 -113.58(16) . .
O12 Zn1 O1 C41 -118.7(6) . .
O7 Zn1 O1 C41 123.7(6) . .
O13 Zn1 O1 C41 -0.7(7) . .
O3 Zn2 O2 C41 109.7(6) . .
O5 Zn2 O2 C41 -133.5(6) . .
O13 Zn2 O2 C41 -11.5(7) . .
Zn3 Zn2 O2 C41 -48.7(7) . .
O5 Zn2 O3 C15 126.9(6) . .
O2 Zn2 O3 C15 -117.9(6) . .
O13 Zn2 O3 C15 2.8(6) . .
Zn3 Zn2 O3 C15 40.4(6) . .
O10 Zn4 O4 C15 -119.5(6) . .
O13 Zn4 O4 C15 3.5(7) . .
O11 Zn4 O4 C15 123.4(6) . .
Zn3 Zn4 O4 C15 -33.6(7) . .
O3 Zn2 O5 C33 -124.1(6) . .
O2 Zn2 O5 C33 121.2(6) . .
O13 Zn2 O5 C33 -0.1(6) . .
Zn3 Zn2 O5 C33 -1.0(6) . .
O9 Zn3 O6 C33 124.7(6) . .
O8 Zn3 O6 C33 -118.8(6) . .
O13 Zn3 O6 C33 1.2(6) . .
Zn4 Zn3 O6 C33 39.1(6) . .
Zn2 Zn3 O6 C33 1.8(5) . .
O12 Zn1 O7 C28 123.3(6) . .
O1 Zn1 O7 C28 -124.6(6) . .
O13 Zn1 O7 C28 -0.9(7) . .
O9 Zn3 O8 C28 -124.7(6) . .
O6 Zn3 O8 C28 119.4(6) . .
O13 Zn3 O8 C28 -1.8(7) . .
Zn4 Zn3 O8 C28 -39.0(7) . .
Zn2 Zn3 O8 C28 35.3(7) . .
O8 Zn3 O9 C37 123.1(6) . .
O6 Zn3 O9 C37 -120.8(6) . .
O13 Zn3 O9 C37 2.1(6) . .
Zn4 Zn3 O9 C37 2.1(6) . .
Zn2 Zn3 O9 C37 -36.3(6) . .
O4 Zn4 O10 C37 127.6(6) . .
O13 Zn4 O10 C37 5.0(6) . .
O11 Zn4 O10 C37 -118.4(6) . .
Zn3 Zn4 O10 C37 3.6(5) . .
O10 Zn4 O11 C1 136.0(5) . .
O4 Zn4 O11 C1 -107.6(5) . .
O13 Zn4 O11 C1 12.3(6) . .
Zn3 Zn4 O11 C1 49.9(6) . .
O7 Zn1 O12 C1 -125.8(6) . .
O1 Zn1 O12 C1 117.3(6) . .
O13 Zn1 O12 C1 -0.8(7) . .
O9 Zn3 O13 Zn4 0.0(2) . .
O8 Zn3 O13 Zn4 -120.35(19) . .
O6 Zn3 O13 Zn4 120.7(2) . .
Zn2 Zn3 O13 Zn4 119.6(2) . .
O9 Zn3 O13 Zn1 120.4(2) . .
O8 Zn3 O13 Zn1 0.1(2) . .
O6 Zn3 O13 Zn1 -118.9(2) . .
Zn4 Zn3 O13 Zn1 120.4(2) . .
Zn2 Zn3 O13 Zn1 -120.0(3) . .
O9 Zn3 O13 Zn2 -119.6(2) . .
O8 Zn3 O13 Zn2 120.1(2) . .
O6 Zn3 O13 Zn2 1.1(2) . .
Zn4 Zn3 O13 Zn2 -119.6(2) . .
O10 Zn4 O13 Zn3 -2.3(2) . .
O4 Zn4 O13 Zn3 -123.5(2) . .
O11 Zn4 O13 Zn3 120.23(19) . .
O10 Zn4 O13 Zn1 -122.68(19) . .
O4 Zn4 O13 Zn1 116.1(2) . .
O11 Zn4 O13 Zn1 -0.2(2) . .
Zn3 Zn4 O13 Zn1 -120.4(2) . .
O10 Zn4 O13 Zn2 116.53(19) . .
O4 Zn4 O13 Zn2 -4.7(2) . .
O11 Zn4 O13 Zn2 -120.94(19) . .
Zn3 Zn4 O13 Zn2 118.8(2) . .
O12 Zn1 O13 Zn3 -123.4(2) . .
O7 Zn1 O13 Zn3 0.8(2) . .
O1 Zn1 O13 Zn3 123.9(2) . .
O12 Zn1 O13 Zn4 -3.9(2) . .
O7 Zn1 O13 Zn4 120.3(2) . .
O1 Zn1 O13 Zn4 -116.6(2) . .
O12 Zn1 O13 Zn2 117.1(2) . .
O7 Zn1 O13 Zn2 -118.7(2) . .
O1 Zn1 O13 Zn2 4.4(2) . .
O3 Zn2 O13 Zn3 121.2(2) . .
O5 Zn2 O13 Zn3 -1.5(2) . .
O2 Zn2 O13 Zn3 -120.8(2) . .
O3 Zn2 O13 Zn4 2.5(2) . .
O5 Zn2 O13 Zn4 -120.1(2) . .
O2 Zn2 O13 Zn4 120.56(19) . .
Zn3 Zn2 O13 Zn4 -118.7(2) . .
O3 Zn2 O13 Zn1 -118.5(2) . .
O5 Zn2 O13 Zn1 118.8(2) . .
O2 Zn2 O13 Zn1 -0.5(2) . .
Zn3 Zn2 O13 Zn1 120.3(3) . .
Zn1 O12 C1 O11 13.7(11) . .
Zn1 O12 C1 C2 -166.7(4) . .
Zn4 O11 C1 O12 -20.0(10) . .
Zn4 O11 C1 C2 160.4(4) . .
O12 C1 C2 C3 8.3(10) . .
O11 C1 C2 C3 -172.1(6) . .
O12 C1 C2 C7 -174.6(6) . .
O11 C1 C2 C7 5.0(9) . .
C7 C2 C3 C4 -2.7(11) . .
C1 C2 C3 C4 174.4(7) . .
C2 C3 C4 C5 1.1(13) . .
C3 C4 C5 C6 2.4(13) . .
C3 C4 C5 N1 -177.4(7) . .
C8 N1 C5 C4 44.0(12) . .
C14 N1 C5 C4 -138.0(8) . .
C8 N1 C5 C6 -135.9(8) . .
C14 N1 C5 C6 42.2(11) . .
C4 C5 C6 C7 -4.3(13) . .
N1 C5 C6 C7 175.5(7) . .
C5 C6 C7 C2 2.7(12) . .
C3 C2 C7 C6 0.7(11) . .
C1 C2 C7 C6 -176.4(7) . .
C14 N1 C8 C13 50.3(11) . .
C5 N1 C8 C13 -131.6(8) . .
C14 N1 C8 C9 -133.1(8) . .
C5 N1 C8 C9 45.0(11) . .
C13 C8 C9 C10 1.6(13) . .
N1 C8 C9 C10 -175.0(7) . .
C8 C9 C10 C11 0.4(12) . .
C9 C10 C11 C12 -2.4(12) . .
C9 C10 C11 C41 176.0(7) . 3_776
C10 C11 C12 C13 2.5(12) . .
C41 C11 C12 C13 -175.9(7) 3_776 .
C9 C8 C13 C12 -1.5(13) . .
N1 C8 C13 C12 175.1(8) . .
C11 C12 C13 C8 -0.6(13) . .
C8 N1 C14 C42 26.6(12) . 4_576
C5 N1 C14 C42 -151.4(8) . 4_576
C8 N1 C14 C40 -146.4(8) . 4_576
C5 N1 C14 C40 35.5(11) . 4_576
Zn4 O4 C15 O3 2.3(12) . .
Zn4 O4 C15 C16 -178.6(4) . .
Zn2 O3 C15 O4 -5.9(11) . .
Zn2 O3 C15 C16 175.0(4) . .
O4 C15 C16 C17 -0.9(11) . .
O3 C15 C16 C17 178.3(8) . .
O4 C15 C16 C21 -179.1(8) . .
O3 C15 C16 C21 0.1(11) . .
C21 C16 C17 C18 -2.6(14) . .
C15 C16 C17 C18 179.1(8) . .
C16 C17 C18 C19 1.5(15) . .
C16 C17 C18 C22 178.4(10) . .
C17 C18 C19 C20 -0.2(16) . .
C22 C18 C19 C20 -177.1(11) . .
C17 C18 C19 C24 177.3(9) . .
C22 C18 C19 C24 0.5(15) . .
C18 C19 C20 C21 0.1(17) . .
C24 C19 C20 C21 -177.2(10) . .
C18 C19 C20 C23 178.3(11) . .
C24 C19 C20 C23 0.9(17) . .
C19 C20 C21 C16 -1.3(17) . .
C23 C20 C21 C16 -179.4(11) . .
C17 C16 C21 C20 2.5(15) . .
C15 C16 C21 C20 -179.3(9) . .
C20 C19 C24 C25 -90.1(14) . .
C18 C19 C24 C25 92.5(12) . .
C20 C19 C24 C30 87.0(14) . .
C18 C19 C24 C30 -90.5(12) . .
C30 C24 C25 C26 -0.4(15) . .
C19 C24 C25 C26 176.7(10) . .
C30 C24 C25 C32 -179.6(11) . .
C19 C24 C25 C32 -2.5(16) . .
C24 C25 C26 C27 1.7(15) . 1_455
C32 C25 C26 C27 -179.0(10) . 1_455
Zn1 O7 C28 O8 -0.7(12) . .
Zn1 O7 C28 C27 -179.1(5) . .
Zn3 O8 C28 O7 2.3(12) . .
Zn3 O8 C28 C27 -179.1(4) . .
C29 C27 C28 O7 179.0(8) 1_655 .
C26 C27 C28 O7 -2.4(12) 1_655 .
C29 C27 C28 O8 0.3(11) 1_655 .
C26 C27 C28 O8 179.0(7) 1_655 .
C27 C29 C30 C24 1.5(18) 1_455 .
C27 C29 C30 C31 -179.8(11) 1_455 .
C25 C24 C30 C29 -1.3(17) . .
C19 C24 C30 C29 -178.4(11) . .
C25 C24 C30 C31 -179.9(11) . .
C19 C24 C30 C31 3.0(17) . .
Zn2 O5 C33 O6 2.6(10) . .
Zn2 O5 C33 C34 -178.1(4) . .
Zn3 O6 C33 O5 -3.2(10) . .
Zn3 O6 C33 C34 177.4(4) . .
O5 C33 C34 C35 -177.9(7) . .
O6 C33 C34 C35 1.5(10) . .
O5 C33 C34 C36 0.8(10) . 3_775
O6 C33 C34 C36 -179.8(6) . 3_775
C36 C34 C35 C36 3.2(14) 3_775 .
C33 C34 C35 C36 -178.0(7) . .
C34 C35 C36 C34 -3.3(14) . 3_775
Zn3 O9 C37 O10 -0.5(10) . .
Zn3 O9 C37 C38 178.9(4) . .
Zn4 O10 C37 O9 -3.6(10) . .
Zn4 O10 C37 C38 177.1(4) . .
O9 C37 C38 C43 -176.7(6) . .
O10 C37 C38 C43 2.7(10) . .
O9 C37 C38 C39 4.6(10) . .
O10 C37 C38 C39 -176.0(6) . .
C43 C38 C39 C40 0.1(12) . .
C37 C38 C39 C40 178.8(7) . .
C38 C39 C40 C14 1.5(12) . 4_575
Zn2 O2 C41 O1 18.0(11) . .
Zn2 O2 C41 C11 -164.0(5) . 3_776
Zn1 O1 C41 O2 -10.9(11) . .
Zn1 O1 C41 C11 171.0(5) . 3_776
C14 C42 C43 C38 -3.2(12) 4_575 .
C39 C38 C43 C42 0.7(11) . .
C37 C38 C43 C42 -178.0(7) . .
