#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:21:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180179 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/75/7107521.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_7107521
loop_
_publ_author_name
'Nianyong Zhu'
'Gerard Tobin'
'Wolfgang Schmitt'
_publ_section_title
;
 Extending the family of Zn-based MOFs: Synthetic approaches to chiral
 framework structures and MOFs with large pores and channels
;
_journal_name_full               Chem.Commun.
_journal_page_first              3638
_journal_paper_doi               10.1039/c2cc17357c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C105 H59 N2 O22 Zn5'
_chemical_formula_sum            'C105 H59 N2 O22 Zn5'
_chemical_formula_weight         2027.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1355(17)
_cell_length_b                   37.055(2)
_cell_length_c                   20.2587(14)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.6438
_cell_measurement_theta_min      2.2572
_cell_volume                     15511(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS - 97'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       w-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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36437
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0.0(2)
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.588903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         14739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0939P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                9682
_reflns_number_total             14739
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc17357c.txt
_cod_data_source_block           j016_Zn5MOF
_cod_original_cell_volume        15510(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.900709(12) 0.716038(7) 0.240672(19) 0.03582(11) Uani 1 1 d .
Zn2 Zn 0.997817(13) 0.680763(8) 0.41548(2) 0.04245(12) Uani 1 1 d .
Zn3 Zn 1.0000 0.651625(12) 0.2500 0.0668(2) Uani 1 2 d S
O10 O 0.94770(7) 0.74868(4) 0.19872(11) 0.0371(5) Uani 1 1 d .
O1 O 0.98848(8) 0.68946(4) 0.31322(11) 0.0409(5) Uani 1 1 d .
O7 O 0.92932(8) 0.75439(5) 0.33063(11) 0.0450(5) Uani 1 1 d .
O11 O 0.82047(8) 0.74712(5) 0.16522(12) 0.0455(5) Uani 1 1 d .
O5 O 0.84949(8) 0.68348(5) 0.27058(13) 0.0470(5) Uani 1 1 d .
O2 O 0.91952(9) 0.62650(5) 0.19112(15) 0.0611(7) Uani 1 1 d .
O6 O 1.00111(8) 0.73061(5) 0.45130(12) 0.0476(5) Uani 1 1 d .
O3 O 0.86427(9) 0.67788(5) 0.14336(12) 0.0469(5) Uani 1 1 d .
C48 C 0.5000 0.41925(9) 0.2500 0.0382(9) Uani 1 2 d S
O8 O 1.07946(10) 0.65651(7) 0.48804(16) 0.0755(8) Uani 1 1 d .
C45 C 0.5000 0.49033(9) 0.2500 0.0322(8) Uani 1 2 d S
C1 C 0.86750(13) 0.64444(7) 0.14864(18) 0.0447(7) Uani 1 1 d .
O4 O 0.91837(9) 0.65835(6) 0.39049(13) 0.0634(7) Uani 1 1 d .
C51 C 0.55806(12) 0.32388(6) 0.29277(18) 0.0407(7) Uani 1 1 d .
H51 H 0.5979 0.3111 0.3224 0.049 Uiso 1 1 calc R
C44 C 0.55635(12) 0.50904(6) 0.27593(16) 0.0343(6) Uani 1 1 d .
H44 H 0.5954 0.4962 0.2953 0.041 Uiso 1 1 calc R
C15 C 0.53178(12) 0.48433(7) -0.05610(16) 0.0368(6) Uani 1 1 d .
H15 H 0.5721 0.4720 -0.0258 0.044 Uiso 1 1 calc R
C52 C 0.5000 0.30504(9) 0.2500 0.0358(9) Uani 1 2 d S
C25 C 0.47718(12) 0.42806(7) -0.06701(16) 0.0397(7) Uani 1 1 d .
C30 C 0.51818(12) 0.29312(7) 0.05805(17) 0.0408(7) Uani 1 1 d .
C47 C 0.5000 0.45139(9) 0.2500 0.0340(8) Uani 1 2 d S
C10 C 0.53060(12) 0.52127(7) -0.06999(15) 0.0358(6) Uani 1 1 d .
C43 C 0.55599(12) 0.54705(7) 0.27365(17) 0.0356(6) Uani 1 1 d .
C50 C 0.55794(12) 0.36135(7) 0.29234(17) 0.0415(7) Uani 1 1 d .
H50 H 0.5978 0.3741 0.3212 0.050 Uiso 1 1 calc R
C13 C 0.41529(12) 0.48344(7) -0.13281(15) 0.0359(6) Uani 1 1 d .
H13 H 0.3759 0.4706 -0.1547 0.043 Uiso 1 1 calc R
C9 C 0.58948(14) 0.54121(8) -0.03732(18) 0.0462(7) Uani 1 1 d .
C11 C 0.47182(13) 0.53899(7) -0.11558(15) 0.0364(6) Uani 1 1 d .
H11 H 0.4709 0.5641 -0.1254 0.044 Uiso 1 1 calc R
C42 C 0.61248(14) 0.56613(7) 0.29099(19) 0.0446(7) Uani 1 1 d .
C34 C 0.86295(12) 0.66332(8) 0.3264(2) 0.0482(8) Uani 1 1 d .
C2 C 0.80641(13) 0.62265(7) 0.10249(19) 0.0509(8) Uani 1 1 d .
N1 N 0.71498(11) 0.75196(8) 0.06520(16) 0.0625(8) Uani 1 1 d .
C54 C 0.76500(12) 0.73453(8) 0.1239(2) 0.0529(9) Uani 1 1 d .
H54 H 0.7584 0.7108 0.1355 0.064 Uiso 1 1 calc R
C46 C 0.5000 0.56544(9) 0.2500 0.0385(9) Uani 1 2 d S
H46 H 0.5000 0.5911 0.2500 0.046 Uiso 1 2 calc SR
C27 C 0.49440(13) 0.36188(7) -0.01059(18) 0.0461(8) Uani 1 1 d .
C31 C 0.55085(17) 0.32306(7) 0.1063(2) 0.0591(10) Uani 1 1 d .
H31 H 0.5811 0.3201 0.1625 0.071 Uiso 1 1 calc R
C49 C 0.5000 0.38030(9) 0.2500 0.0359(9) Uani 1 2 d S
C12 C 0.41414(12) 0.52038(7) -0.14717(16) 0.0362(6) Uani 1 1 d .
C14 C 0.47462(12) 0.46531(7) -0.08613(15) 0.0351(6) Uani 1 1 d .
C16 C 0.35421(14) 0.53982(8) -0.19773(19) 0.0508(8) Uani 1 1 d .
C41 C 0.65702(14) 0.58247(8) 0.3007(2) 0.0499(8) Uani 1 1 d .
C38 C 0.70937(14) 0.60260(8) 0.3077(2) 0.0508(8) Uani 1 1 d .
C8 C 0.63675(14) 0.55928(8) -0.0093(2) 0.0540(9) Uani 1 1 d .
C29 C 0.47539(15) 0.29797(8) -0.0231(2) 0.0588(9) Uani 1 1 d .
H29 H 0.4535 0.2777 -0.0567 0.071 Uiso 1 1 calc R
C4 C 0.69133(14) 0.61776(8) 0.0170(2) 0.0556(9) Uani 1 1 d .
H4 H 0.6506 0.6294 -0.0162 0.067 Uiso 1 1 calc R
C32 C 0.53941(17) 0.35691(8) 0.0725(2) 0.0635(10) Uani 1 1 d .
H32 H 0.5622 0.3771 0.1057 0.076 Uiso 1 1 calc R
C3 C 0.74734(13) 0.63798(8) 0.0547(2) 0.0564(9) Uani 1 1 d .
H3 H 0.7443 0.6634 0.0469 0.068 Uiso 1 1 calc R
C37 C 0.70013(14) 0.61898(9) 0.2409(2) 0.0634(10) Uani 1 1 d .
H37 H 0.6600 0.6165 0.1902 0.076 Uiso 1 1 calc R
C35 C 0.80874(13) 0.64200(8) 0.31962(19) 0.0491(8) Uani 1 1 d .
C26 C 0.48403(13) 0.39725(7) -0.04410(18) 0.0455(7) Uani 1 1 d .
C5 C 0.69389(14) 0.58097(8) 0.0270(2) 0.0591(9) Uani 1 1 d .
C20 C 0.18819(17) 0.61565(10) -0.4119(2) 0.0708(11) Uani 1 1 d .
H20 H 0.1815 0.6252 -0.4596 0.085 Uiso 1 1 calc R
C21 C 0.14534(17) 0.62302(10) -0.3942(3) 0.0728(11) Uani 1 1 d .
C28 C 0.46375(15) 0.33214(8) -0.05673(19) 0.0579(9) Uani 1 1 d .
H28 H 0.4338 0.3349 -0.1131 0.070 Uiso 1 1 calc R
C18 C 0.25211(16) 0.57990(10) -0.2934(2) 0.0716(11) Uani 1 1 d .
C36 C 0.74978(14) 0.63930(9) 0.2479(2) 0.0658(11) Uani 1 1 d .
H36 H 0.7425 0.6514 0.2021 0.079 Uiso 1 1 calc R
C40 C 0.81811(16) 0.62447(11) 0.3857(2) 0.0774(13) Uani 1 1 d .
H40 H 0.8592 0.6257 0.4356 0.093 Uiso 1 1 calc R
C56 C 0.7201(2) 0.78753(11) 0.0427(3) 0.0892(14) Uani 1 1 d .
H56A H 0.7041 0.8049 0.0640 0.134 Uiso 1 1 calc R
H56B H 0.6941 0.7894 -0.0160 0.134 Uiso 1 1 calc R
H56C H 0.7654 0.7928 0.0646 0.134 Uiso 1 1 calc R
C7 C 0.80943(17) 0.58598(10) 0.1121(4) 0.141(3) Uani 1 1 d .
H7 H 0.8503 0.5747 0.1470 0.169 Uiso 1 1 calc R
C19 C 0.24241(17) 0.59416(10) -0.3613(2) 0.0711(11) Uani 1 1 d .
H19 H 0.2726 0.5895 -0.3743 0.085 Uiso 1 1 calc R
C39 C 0.76912(17) 0.60522(11) 0.3806(2) 0.0790(13) Uani 1 1 d .
H39 H 0.7762 0.5938 0.4270 0.095 Uiso 1 1 calc R
C17 C 0.30845(15) 0.55768(9) -0.2402(2) 0.0624(10) Uani 1 1 d .
C22 C 0.1546(2) 0.60929(13) -0.3253(3) 0.1004(16) Uani 1 1 d .
H22 H 0.1242 0.6145 -0.3129 0.120 Uiso 1 1 calc R
O9 O 1.04825(15) 0.65340(11) 0.5687(2) 0.1242(13) Uani 1 1 d .
C23 C 0.2079(2) 0.58789(15) -0.2741(3) 0.1068(18) Uani 1 1 d .
H23 H 0.2145 0.5787 -0.2262 0.128 Uiso 1 1 calc R
C6 C 0.75466(18) 0.56539(10) 0.0722(4) 0.162(3) Uani 1 1 d .
H6 H 0.7584 0.5398 0.0755 0.195 Uiso 1 1 calc R
C55 C 0.65023(16) 0.73427(15) 0.0191(3) 0.1071(18) Uani 1 1 d .
H55A H 0.6529 0.7111 0.0439 0.161 Uiso 1 1 calc R
H55B H 0.6364 0.7303 -0.0364 0.161 Uiso 1 1 calc R
H55C H 0.6188 0.7498 0.0193 0.161 Uiso 1 1 calc R
C53 C 1.0000 0.76462(9) 0.2500 0.0304(8) Uiso 1 2 d S
C24 C 0.96943(13) 0.75672(7) 0.40420(17) 0.0376(6) Uiso 1 1 d .
C33 C 1.0859(2) 0.64637(11) 0.5496(3) 0.0744(11) 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'
N N 0.0061 0.0033 '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
O11 Zn1 O1 172.17(8) . .
O11 Zn1 O7 88.40(8) . .
O1 Zn1 O7 90.34(7) . .
O11 Zn1 O5 91.92(8) . .
O1 Zn1 O5 95.89(7) . .
O7 Zn1 O5 95.89(9) . .
O11 Zn1 O3 87.80(8) . .
O1 Zn1 O3 93.61(7) . .
O7 Zn1 O3 175.96(7) . .
O5 Zn1 O3 82.86(8) . .
O11 Zn1 O10 85.35(7) . .
O1 Zn1 O10 86.89(7) . .
O7 Zn1 O10 88.22(8) . .
O5 Zn1 O10 175.01(7) . .
O3 Zn1 O10 92.85(7) . .
O8 Zn2 O4 119.14(10) . .
O8 Zn2 O6 110.61(10) . .
O4 Zn2 O6 108.54(10) . .
O8 Zn2 O1 108.30(11) . .
O4 Zn2 O1 107.80(9) . .
O6 Zn2 O1 100.87(8) . .
O2 Zn3 O2 121.52(11) 2_755 .
O2 Zn3 O1 115.14(9) 2_755 .
O2 Zn3 O1 104.51(8) . .
O2 Zn3 O1 104.51(8) 2_755 2_755
O2 Zn3 O1 115.14(9) . 2_755
O1 Zn3 O1 92.53(11) . 2_755
C53 O10 Zn1 118.73(14) . .
Zn2 O1 Zn3 125.14(8) . .
Zn2 O1 Zn1 105.31(9) . .
Zn3 O1 Zn1 110.94(9) . .
C24 O7 Zn1 137.49(18) . .
C54 O11 Zn1 122.83(18) . .
C34 O5 Zn1 136.40(17) . .
C1 O2 Zn3 119.00(16) . .
C24 O6 Zn2 124.10(18) . .
C1 O3 Zn1 127.0(2) . .
C47 C48 C49 180.000(1) . .
C33 O8 Zn2 112.6(3) . .
C44 C45 C44 119.9(3) . 2_655
C44 C45 C47 120.07(15) . .
C44 C45 C47 120.07(15) 2_655 .
O3 C1 O2 124.9(2) . .
O3 C1 C2 119.3(2) . .
O2 C1 C2 115.7(2) . .
C34 O4 Zn2 124.9(2) . .
C50 C51 C52 120.1(2) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C45 C44 C43 120.2(2) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C14 C15 C10 120.7(2) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
C51 C52 C51 119.6(3) . 2_655
C51 C52 C53 120.19(15) . 3_445
C51 C52 C53 120.19(15) 2_655 3_445
C26 C25 C14 174.2(3) . .
C29 C30 C31 118.9(3) . .
C29 C30 C24 121.7(2) . 4_645
C31 C30 C24 119.5(3) . 4_645
C48 C47 C45 180.000(1) . .
C11 C10 C15 119.5(2) . .
C11 C10 C9 119.5(2) . .
C15 C10 C9 121.0(2) . .
C46 C43 C44 119.4(2) . .
C46 C43 C42 120.8(2) . .
C44 C43 C42 119.7(2) . .
C49 C50 C51 120.5(2) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C12 C13 C14 119.9(2) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C8 C9 C10 176.3(3) . .
C10 C11 C12 120.6(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C41 C42 C43 176.1(4) . .
O5 C34 O4 126.6(3) . .
O5 C34 C35 118.1(2) . .
O4 C34 C35 115.2(3) . .
C3 C2 C7 117.9(3) . .
C3 C2 C1 122.5(2) . .
C7 C2 C1 119.5(3) . .
C54 N1 C56 122.2(3) . .
C54 N1 C55 119.6(3) . .
C56 N1 C55 118.1(3) . .
O11 C54 N1 123.9(3) . .
O11 C54 H54 118.0 . .
N1 C54 H54 118.0 . .
C43 C46 C43 120.9(3) 2_655 .
C43 C46 H46 119.6 2_655 .
C43 C46 H46 119.6 . .
C28 C27 C32 118.0(3) . .
C28 C27 C26 122.4(3) . .
C32 C27 C26 119.6(3) . .
C32 C31 C30 120.2(3) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C50 C49 C50 119.2(3) . 2_655
C50 C49 C48 120.39(15) . .
C50 C49 C48 120.39(15) 2_655 .
C11 C12 C13 119.9(2) . .
C11 C12 C16 118.2(2) . .
C13 C12 C16 121.8(2) . .
C15 C14 C13 119.3(2) . .
C15 C14 C25 119.8(2) . .
C13 C14 C25 120.9(2) . .
C17 C16 C12 174.1(4) . .
C42 C41 C38 176.8(4) . .
C37 C38 C39 119.4(3) . .
C37 C38 C41 119.7(3) . .
C39 C38 C41 120.9(3) . .
C9 C8 C5 178.0(4) . .
C30 C29 C28 120.7(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C31 C32 C27 120.8(3) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
C2 C3 C4 121.8(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C38 C37 C36 119.9(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C36 C35 C40 118.7(3) . .
C36 C35 C34 120.7(3) . .
C40 C35 C34 120.6(3) . .
C25 C26 C27 175.4(3) . .
C4 C5 C6 116.9(3) . .
C4 C5 C8 122.2(3) . .
C6 C5 C8 120.9(3) . .
C21 C20 C19 121.1(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.9(3) . .
C20 C21 C33 120.6(4) . 1_454
C22 C21 C33 119.5(4) . 1_454
C27 C28 C29 121.5(3) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C19 C18 C23 119.1(3) . .
C19 C18 C17 120.5(4) . .
C23 C18 C17 120.4(4) . .
C35 C36 C37 120.9(3) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C39 C40 C35 121.4(3) . .
C39 C40 H40 119.3 . .
C35 C40 H40 119.3 . .
N1 C56 H56A 109.5 . .
N1 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N1 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C6 C7 C2 121.0(3) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C18 C19 C20 120.1(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C40 C39 C38 119.7(4) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C16 C17 C18 179.3(4) . .
C21 C22 C23 120.3(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 119.5(4) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
N1 C55 H55A 109.5 . .
N1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O10 C53 O10 124.3(3) 2_755 .
O10 C53 C52 117.83(15) 2_755 3
O10 C53 C52 117.83(15) . 3
O7 C24 O6 125.7(3) . .
O7 C24 C30 118.0(2) . 4_655
O6 C24 C30 116.4(2) . 4_655
O8 C33 O9 125.1(4) . .
O8 C33 C21 115.9(4) . 1_656
O9 C33 C21 119.0(4) . 1_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 2.0543(17) .
Zn1 O1 2.0746(17) .
Zn1 O7 2.0893(19) .
Zn1 O5 2.090(2) .
Zn1 O3 2.161(2) .
Zn1 O10 2.1733(19) .
Zn2 O8 1.935(2) .
Zn2 O4 1.9448(19) .
Zn2 O6 1.9689(19) .
Zn2 O1 1.974(2) .
Zn3 O2 1.9062(18) 2_755
Zn3 O2 1.9062(18) .
Zn3 O1 2.028(2) .
Zn3 O1 2.028(2) 2_755
O10 C53 1.265(2) .
O7 C24 1.239(3) .
O11 C54 1.238(3) .
O5 C34 1.231(4) .
O2 C1 1.269(3) .
O6 C24 1.271(3) .
O3 C1 1.242(3) .
C48 C47 1.191(5) .
C48 C49 1.443(5) .
O8 C33 1.223(5) .
C45 C44 1.384(3) .
C45 C44 1.384(3) 2_655
C45 C47 1.443(5) .
C1 C2 1.500(4) .
O4 C34 1.265(3) .
C51 C50 1.388(3) .
C51 C52 1.389(3) .
C51 H51 0.9500 .
C44 C43 1.409(3) .
C44 H44 0.9500 .
C15 C14 1.391(4) .
C15 C10 1.394(4) .
C15 H15 0.9500 .
C52 C51 1.389(3) 2_655
C52 C53 1.498(5) 3_445
C25 C26 1.207(4) .
C25 C14 1.425(4) .
C30 C29 1.371(4) .
C30 C31 1.395(4) .
C30 C24 1.493(4) 4_645
C10 C11 1.383(4) .
C10 C9 1.435(4) .
C43 C46 1.381(3) .
C43 C42 1.439(4) .
C50 C49 1.388(3) .
C50 H50 0.9500 .
C13 C12 1.396(4) .
C13 C14 1.401(3) .
C13 H13 0.9500 .
C9 C8 1.189(4) .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C42 C41 1.187(4) .
C34 C35 1.512(4) .
C2 C3 1.352(4) .
C2 C7 1.368(5) .
N1 C54 1.307(4) .
N1 C56 1.424(5) .
N1 C55 1.490(5) .
C54 H54 0.9500 .
C46 C43 1.381(3) 2_655
C46 H46 0.9500 .
C27 C28 1.364(4) .
C27 C32 1.407(4) .
C27 C26 1.430(4) .
C31 C32 1.378(4) .
C31 H31 0.9500 .
C49 C50 1.388(3) 2_655
C12 C16 1.442(4) .
C16 C17 1.172(4) .
C41 C38 1.448(4) .
C38 C37 1.376(5) .
C38 C39 1.386(4) .
C8 C5 1.431(4) .
C29 C28 1.388(4) .
C29 H29 0.9500 .
C4 C5 1.374(4) .
C4 C3 1.379(4) .
C4 H4 0.9500 .
C32 H32 0.9500 .
C3 H3 0.9500 .
C37 C36 1.395(4) .
C37 H37 0.9500 .
C35 C36 1.366(4) .
C35 C40 1.381(5) .
C5 C6 1.383(5) .
C20 C21 1.342(5) .
C20 C19 1.397(4) .
C20 H20 0.9500 .
C21 C22 1.375(6) .
C21 C33 1.530(5) 1_454
C28 H28 0.9500 .
C18 C19 1.359(5) .
C18 C23 1.404(6) .
C18 C17 1.451(4) .
C36 H36 0.9500 .
C40 C39 1.376(5) .
C40 H40 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C7 C6 1.365(5) .
C7 H7 0.9500 .
C19 H19 0.9500 .
C39 H39 0.9500 .
C22 C23 1.385(5) .
C22 H22 0.9500 .
O9 C33 1.236(5) .
C23 H23 0.9500 .
C6 H6 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C53 O10 1.265(2) 2_755
C53 C52 1.498(5) 3
C24 C30 1.493(4) 4_655
C33 C21 1.530(5) 1_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.352 -0.070 -0.084 7673 1660 ' '
