#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107013.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_7107013
loop_
_publ_author_name
'Mohan Padmanaban'
'Philipp Muller'
'Christian Lieder'
'Kristina Gedrich'
'Ronny Grunker'
'Volodymyr Bon'
'Irena Senkovska'
'Sandra Baumgartner'
'Sabine Opelt'
'Silvia Paasch'
'Eike Brunner'
'Frank Glorius'
'Elias Klemm'
'Stefan Kaskel'
_publ_section_title
;
 Application of a chiral metal-organic framework in enantioselective
 separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              12089
_journal_paper_doi               10.1039/c1cc14893a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C50 H32 N O15 Zn4'
_chemical_formula_sum            'C50 H32 N O15 Zn4'
_chemical_formula_weight         1148.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.459(6)
_cell_length_b                   41.459(6)
_cell_length_c                   17.561(4)
_cell_measurement_temperature    296(2)
_cell_volume                     26141(8)
_computing_cell_refinement       XDS
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_source         'BESSY-MX BL14.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88560
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80884
_diffrn_reflns_theta_full        31.82
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.440(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         28147
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                21674
_reflns_number_total             28147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14893a.txt
_cod_data_source_block           p63
_cod_original_cell_volume        26140(7)
_cod_original_sg_symbol_H-M      'P 6(3)'
_cod_database_code               7107013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.628333(12) 0.028824(12) 0.402360(19) 0.06507(14) Uani 1 1 d . . .
Zn2 Zn 0.591444(7) 0.068872(6) 0.49408(3) 0.06012(8) Uani 1 1 d . . .
Zn3 Zn 0.627925(12) 0.028969(11) 0.581848(18) 0.05959(12) Uani 1 1 d . . .
Zn4 Zn 0.678877(7) 0.104207(6) 0.49096(3) 0.05691(8) Uani 1 1 d . . .
O1 O 0.63162(3) 0.05776(3) 0.49048(14) 0.0442(3) Uani 1 1 d . . .
O2 O 0.55919(9) 0.04717(13) 0.58007(16) 0.1579(12) Uani 1 1 d D . .
O3 O 0.58794(9) 0.02465(13) 0.64441(15) 0.1579(12) Uani 1 1 d D . .
O4 O 0.41830(8) -0.01426(7) 0.8492(2) 0.0997(10) Uani 1 1 d D . .
O5 O 0.44096(7) -0.04898(6) 0.90451(19) 0.0944(9) Uani 1 1 d D . .
O6 O 0.66959(5) 0.14599(5) 0.5047(2) 0.0938(8) Uani 1 1 d . . .
O7 O 0.60905(5) 0.12246(4) 0.5022(2) 0.0912(7) Uani 1 1 d . . .
O8 O 0.70723(7) 0.11046(8) 0.40339(13) 0.0862(6) Uani 1 1 d D . .
O9 O 0.66839(7) 0.06104(8) 0.33250(13) 0.0862(6) Uani 1 1 d D . .
O10 O 0.67156(9) 0.05683(7) 0.64420(17) 0.1090(8) Uani 1 1 d D . .
O11 O 0.70394(8) 0.11414(7) 0.59355(18) 0.1090(8) Uani 1 1 d D . .
O12 O 0.63490(11) -0.01219(8) 0.55288(17) 0.1526(11) Uani 1 1 d D . .
O13 O 0.62717(12) -0.01708(8) 0.4233(2) 0.1526(11) Uani 1 1 d D . .
C1 C 0.56017(8) 0.02830(9) 0.63499(18) 0.0651(9) Uani 1 1 d D . .
C2 C 0.53022(7) 0.01280(9) 0.69585(17) 0.129(2) Uani 1 1 d GDU A .
C3 C 0.52875(9) -0.01081(11) 0.7536(2) 0.170(3) Uani 1 1 d GDU . .
C4 C 0.50030(10) -0.02393(11) 0.80726(18) 0.168(3) Uani 1 1 d GDU A .
C5 C 0.47332(9) -0.01344(10) 0.80309(17) 0.1095(16) Uani 1 1 d GDU . .
C6 C 0.47479(9) 0.01017(11) 0.74530(19) 0.165(3) Uani 1 1 d GDU A .
H6A H 0.4567 0.0172 0.7425 0.198 Uiso 1 1 calc R . .
C7 C 0.50324(9) 0.02329(10) 0.69168(17) 0.145(2) Uani 1 1 d GDU . .
H7A H 0.5042 0.0391 0.6530 0.174 Uiso 1 1 calc R A .
C8 C 0.44090(12) -0.02578(15) 0.8586(3) 0.202(5) Uani 1 1 d D A .
C9 C 0.64081(8) 0.14788(7) 0.4816(2) 0.0677(9) Uani 1 1 d . . .
C10 C 0.64656(5) 0.18730(4) 0.4932(2) 0.0930(10) Uani 1 1 d GU . .
C11 C 0.61843(4) 0.19323(4) 0.52021(17) 0.0996(16) Uani 1 1 d GU . .
H11A H 0.5968 0.1735 0.5405 0.119 Uiso 1 1 calc R . .
C12 C 0.62260(5) 0.22862(5) 0.5170(2) 0.1143(19) Uani 1 1 d GU . .
H12A H 0.6038 0.2326 0.5350 0.137 Uiso 1 1 calc R . .
C13 C 0.65491(5) 0.25808(4) 0.4867(2) 0.1121(13) Uani 1 1 d GU . .
C14 C 0.68304(5) 0.25215(5) 0.4597(2) 0.124(2) Uani 1 1 d GU . .
H14A H 0.7047 0.2719 0.4395 0.149 Uiso 1 1 calc R . .
C15 C 0.67887(5) 0.21676(5) 0.4630(2) 0.129(2) Uani 1 1 d GU . .
H15A H 0.6977 0.2128 0.4449 0.154 Uiso 1 1 calc R . .
C16 C 0.66225(8) 0.29760(7) 0.4952(4) 0.1288(17) Uani 1 1 d . . .
C17 C 0.63133(7) 0.30298(7) 0.4944(4) 0.146(2) Uani 1 1 d . . .
H17A H 0.6075 0.2823 0.4933 0.176 Uiso 1 1 calc R . .
C18 C 0.69669(8) 0.09207(7) 0.34245(19) 0.0748(11) Uani 1 1 d D . .
C19 C 0.71831(6) 0.10433(6) 0.26486(11) 0.1019(14) Uani 1 1 d GU . .
C20 C 0.74553(7) 0.14177(6) 0.26317(10) 0.138(2) Uani 1 1 d GU . .
H20A H 0.7495 0.1567 0.3057 0.165 Uiso 1 1 calc R . .
C21 C 0.76681(6) 0.15693(5) 0.19791(9) 0.131(2) Uani 1 1 d GU . .
H21A H 0.7850 0.1820 0.1968 0.157 Uiso 1 1 calc R . .
C22 C 0.76086(4) 0.13466(4) 0.13434(9) 0.0948(12) Uani 1 1 d GU . .
C23 C 0.73365(5) 0.09722(4) 0.13604(11) 0.1304(19) Uani 1 1 d GU . .
H23A H 0.7297 0.0823 0.0935 0.156 Uiso 1 1 calc R . .
C24 C 0.71237(6) 0.08205(5) 0.20129(11) 0.1061(14) Uani 1 1 d GU . .
H24A H 0.6942 0.0570 0.2024 0.127 Uiso 1 1 calc R . .
C25 C 0.77931(3) 0.15107(3) 0.05518(9) 0.1062(15) Uani 1 1 d GU . .
C26 C 0.81421(3) 0.18299(5) 0.05785(10) 0.0980(13) Uani 1 1 d GU . .
H26A H 0.8272 0.1905 0.1036 0.118 Uiso 1 1 calc R . .
C27 C 0.82971(4) 0.20371(5) -0.00789(11) 0.1214(15) Uani 1 1 d GU . .
C28 C 0.81031(5) 0.19252(5) -0.07630(10) 0.1055(15) Uani 1 1 d GU . .
H28A H 0.8207 0.2064 -0.1203 0.127 Uiso 1 1 calc R . .
C29 C 0.77542(5) 0.16060(6) -0.07897(9) 0.1044(15) Uani 1 1 d GU . .
C30 C 0.75992(4) 0.13987(5) -0.01323(9) 0.1258(15) Uani 1 1 d GU . .
H30A H 0.7366 0.1185 -0.0150 0.151 Uiso 1 1 calc R . .
C31 C 0.69591(15) 0.09084(13) 0.6463(2) 0.158(3) Uani 1 1 d D . .
C32 C 0.71973(9) 0.11105(7) 0.71216(12) 0.0922(13) Uani 1 1 d GU . .
C33 C 0.71397(9) 0.08832(5) 0.77485(14) 0.137(2) Uani 1 1 d GU . .
H33A H 0.6980 0.0627 0.7711 0.164 Uiso 1 1 calc R . .
C34 C 0.73204(9) 0.10382(6) 0.84317(13) 0.145(2) Uani 1 1 d GU . .
H34A H 0.7282 0.0886 0.8851 0.174 Uiso 1 1 calc R . .
C35 C 0.75586(8) 0.14205(7) 0.84880(12) 0.0938(12) Uani 1 1 d GU . .
C36 C 0.76162(8) 0.16478(5) 0.78611(15) 0.1297(19) Uani 1 1 d GU . .
H36A H 0.7776 0.1904 0.7899 0.156 Uiso 1 1 calc R . .
C37 C 0.74356(9) 0.14928(7) 0.71778(14) 0.1234(19) Uani 1 1 d GU . .
H37A H 0.7474 0.1645 0.6758 0.148 Uiso 1 1 calc R . .
C38 C 0.62910(10) -0.02776(9) 0.4892(2) 0.1354(19) Uani 1 1 d D . .
C39 C 0.63044(9) -0.06450(5) 0.49143(19) 0.1058(11) Uani 1 1 d GU . .
C40 C 0.61507(9) -0.08819(7) 0.42937(16) 0.1130(15) Uani 1 1 d GU . .
H40A H 0.6056 -0.0812 0.3885 0.136 Uiso 1 1 calc R . .
C41 C 0.61379(9) -0.12233(7) 0.42836(14) 0.1119(16) Uani 1 1 d GU . .
H41A H 0.6035 -0.1382 0.3868 0.134 Uiso 1 1 calc R . .
C42 C 0.62788(10) -0.13280(6) 0.48941(17) 0.1221(14) Uani 1 1 d GU . .
C43 C 0.64325(10) -0.10912(7) 0.55147(15) 0.135(2) Uani 1 1 d GU . .
H43A H 0.6527 -0.1161 0.5923 0.162 Uiso 1 1 calc R . .
C44 C 0.64453(9) -0.07497(6) 0.55248(16) 0.1244(18) Uani 1 1 d GU . .
H44A H 0.6548 -0.0591 0.5940 0.149 Uiso 1 1 calc R . .
N1 N 0.5592(2) -0.0153(3) 0.7825(5) 0.163 Uiso 0.50 1 d PD A 1
O14 O 0.6170 0.0045 0.8398 0.163 Uiso 0.50 1 d P A 1
O15 O 0.5936 0.0436 0.8321 0.163 Uiso 0.50 1 d P A 1
C45 C 0.5630 -0.0485 0.7870 0.163 Uiso 0.50 1 d P A 1
H45A H 0.5455 -0.0659 0.8245 0.196 Uiso 0.50 1 calc PR A 1
C46 C 0.6036 -0.0329 0.8149 0.163 Uiso 0.50 1 d P A 1
H46A H 0.6043 -0.0479 0.8565 0.196 Uiso 0.50 1 calc PR A 1
H46B H 0.6191 -0.0333 0.7738 0.196 Uiso 0.50 1 calc PR A 1
C47 C 0.5896 0.0128 0.8212 0.163 Uiso 0.50 1 d P A 1
C48 C 0.5558 -0.0677 0.7072 0.163 Uiso 0.50 1 d P A 1
H48A H 0.5726 -0.0492 0.6702 0.196 Uiso 0.50 1 calc PR A 1
C49 C 0.5155 -0.0831 0.6797 0.163 Uiso 0.50 1 d P A 1
H49A H 0.5116 -0.0972 0.6339 0.244 Uiso 0.50 1 calc PR A 1
H49B H 0.5111 -0.0628 0.6696 0.244 Uiso 0.50 1 calc PR A 1
H49C H 0.4985 -0.0989 0.7183 0.244 Uiso 0.50 1 calc PR A 1
C50 C 0.5640 -0.1001 0.7091 0.163 Uiso 0.50 1 d P A 1
H50A H 0.5574 -0.1128 0.6610 0.244 Uiso 0.50 1 calc PR A 1
H50B H 0.5496 -0.1172 0.7489 0.244 Uiso 0.50 1 calc PR A 1
H50C H 0.5900 -0.0905 0.7187 0.244 Uiso 0.50 1 calc PR A 1
N2 N 0.5010(2) -0.05130(12) 0.8584(4) 0.150 Uiso 0.50 1 d PD A 2
O16 O 0.5109 -0.0723 0.9833 0.150 Uiso 0.50 1 d P A 2
O17 O 0.5410 -0.0102 0.9559 0.150 Uiso 0.50 1 d P A 2
C51 C 0.5189 -0.0421 0.9371 0.150 Uiso 0.50 1 d P A 2
C52 C 0.4837 -0.1046 0.9433 0.150 Uiso 0.50 1 d P A 2
H52A H 0.4610 -0.1175 0.9730 0.180 Uiso 0.50 1 calc PR A 2
H52B H 0.4930 -0.1215 0.9340 0.180 Uiso 0.50 1 calc PR A 2
C53 C 0.4759 -0.0910 0.8668 0.150 Uiso 0.50 1 d PD A 2
H53A H 0.4501 -0.0962 0.8662 0.180 Uiso 0.50 1 calc PR A 2
C54 C 0.4826 -0.1103 0.7972 0.150 Uiso 0.50 1 d P A 2
H54A H 0.4696 -0.1370 0.8090 0.180 Uiso 0.50 1 calc PR A 2
C55 C 0.4646 -0.1063 0.7241 0.150 Uiso 0.50 1 d P A 2
H55A H 0.4700 -0.1179 0.6826 0.225 Uiso 0.50 1 calc PR A 2
H55B H 0.4744 -0.0804 0.7130 0.225 Uiso 0.50 1 calc PR A 2
H55C H 0.4381 -0.1182 0.7309 0.225 Uiso 0.50 1 calc PR A 2
C56 C 0.5236 -0.0991 0.7839 0.150 Uiso 0.50 1 d P A 2
H56A H 0.5253 -0.1126 0.7411 0.225 Uiso 0.50 1 calc PR A 2
H56B H 0.5332 -0.1048 0.8284 0.225 Uiso 0.50 1 calc PR A 2
H56C H 0.5379 -0.0728 0.7738 0.225 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 '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
O13 Zn1 O1 115.11(12) . .
O13 Zn1 O4 104.83(12) . 4_654
O1 Zn1 O4 109.19(9) . 4_654
O13 Zn1 O9 112.96(18) . .
O1 Zn1 O9 107.92(9) . .
O4 Zn1 O9 106.42(13) 4_654 .
O13 Zn1 Zn3 79.16(11) . .
O1 Zn1 Zn3 36.09(5) . .
O4 Zn1 Zn3 118.27(11) 4_654 .
O9 Zn1 Zn3 128.99(7) . .
O2 Zn2 O1 113.25(13) . .
O2 Zn2 O5 105.30(11) . 4_654
O1 Zn2 O5 111.28(11) . 4_654
O2 Zn2 O7 104.53(16) . .
O1 Zn2 O7 113.14(6) . .
O5 Zn2 O7 108.81(12) 4_654 .
O2 Zn2 Zn3 76.90(11) . .
O1 Zn2 Zn3 36.40(7) . .
O5 Zn2 Zn3 125.42(6) 4_654 .
O7 Zn2 Zn3 123.63(9) . .
O2 Zn2 Zn4 126.92(10) . .
O1 Zn2 Zn4 35.56(3) . .
O5 Zn2 Zn4 124.52(10) 4_654 .
O7 Zn2 Zn4 77.62(5) . .
Zn3 Zn2 Zn4 60.696(11) . .
O3 Zn3 O10 103.80(16) . .
O3 Zn3 O12 124.78(19) . .
O10 Zn3 O12 99.68(13) . .
O3 Zn3 O1 109.03(11) . .
O10 Zn3 O1 109.63(10) . .
O12 Zn3 O1 108.73(11) . .
O3 Zn3 Zn2 73.14(11) . .
O10 Zn3 Zn2 121.13(9) . .
O12 Zn3 Zn2 131.12(7) . .
O1 Zn3 Zn2 35.95(4) . .
O3 Zn3 Zn1 125.24(9) . .
O10 Zn3 Zn1 124.39(11) . .
O12 Zn3 Zn1 74.47(9) . .
O1 Zn3 Zn1 35.27(5) . .
Zn2 Zn3 Zn1 61.029(17) . .
O8 Zn4 O1 112.69(11) . .
O8 Zn4 O6 111.37(13) . .
O1 Zn4 O6 109.19(7) . .
O8 Zn4 O11 118.79(11) . .
O1 Zn4 O11 111.57(11) . .
O6 Zn4 O11 91.03(13) . .
O8 Zn4 Zn2 125.00(8) . .
O1 Zn4 Zn2 35.48(3) . .
O6 Zn4 Zn2 73.85(6) . .
O11 Zn4 Zn2 115.71(10) . .
Zn1 O1 Zn2 111.94(9) . .
Zn1 O1 Zn4 110.13(10) . .
Zn2 O1 Zn4 108.96(5) . .
Zn1 O1 Zn3 108.64(5) . .
Zn2 O1 Zn3 107.65(10) . .
Zn4 O1 Zn3 109.46(9) . .
C1 O2 Zn2 131.7(3) . .
C1 O3 Zn3 136.1(2) . .
C8 O4 Zn1 129.1(3) . 4_655
C8 O5 Zn2 125.0(3) . 4_655
C9 O6 Zn4 127.17(18) . .
C9 O7 Zn2 124.50(18) . .
C18 O8 Zn4 127.6(2) . .
C18 O9 Zn1 131.0(2) . .
C31 O10 Zn3 132.4(3) . .
C31 O11 Zn4 126.2(3) . .
C38 O12 Zn3 127.9(3) . .
C38 O13 Zn1 123.6(2) . .
O3 C1 O2 119.9(3) . .
O3 C1 C2 117.8(3) . .
O2 C1 C2 122.1(3) . .
C3 C2 C7 120.0 . .
C3 C2 C1 123.5(2) . .
C7 C2 C1 116.5(2) . .
C4 C3 C2 120.0 . .
C4 C3 N1 109.5(4) . .
C2 C3 N1 127.5(5) . .
C5 C4 C3 120.0 . .
C5 C4 N2 127.4(4) . .
C3 C4 N2 112.2(4) . .
C4 C5 C6 120.0 . .
C4 C5 C8 124.9(2) . .
C6 C5 C8 115.1(2) . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O5 C8 O4 131.5(4) . .
O5 C8 C5 109.1(3) . .
O4 C8 C5 119.2(4) . .
O7 C9 O6 117.8(3) . .
O7 C9 C10 113.0(2) . .
O6 C9 C10 111.2(2) . .
C11 C10 C15 120.0 . .
C11 C10 C9 122.25(16) . .
C15 C10 C9 116.80(18) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C16 119.45(15) . .
C12 C13 C16 119.75(19) . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
C17 C16 C17 118.2(3) 2_655 .
C17 C16 C13 123.7(2) 2_655 .
C17 C16 C13 117.6(2) . .
C16 C17 C16 121.8(3) 3_665 .
C16 C17 H17A 119.1 3_665 .
C16 C17 H17A 119.1 . .
O9 C18 O8 127.4(3) . .
O9 C18 C19 107.6(3) . .
O8 C18 C19 125.0(2) . .
C20 C19 C24 120.0 . .
C20 C19 C18 113.17(15) . .
C24 C19 C18 126.82(15) . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C25 122.5 . .
C23 C22 C25 116.8 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 C22 115.6 . .
C30 C25 C22 123.1 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C42 116.0(10) . 5_664
C26 C27 C42 124.0(10) . 5_664
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 C35 123.9(7) . 1_554
C30 C29 C35 115.0(7) . 1_554
C29 C30 C25 120.0 . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
O10 C31 O11 126.5(4) . .
O10 C31 C32 126.3(3) . .
O11 C31 C32 107.2(4) . .
C33 C32 C37 120.0 . .
C33 C32 C31 113.3(2) . .
C37 C32 C31 126.5(2) . .
C34 C33 C32 120.0 . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 C29 122.7(4) . 1_556
C36 C35 C29 117.3(4) . 1_556
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
O12 C38 O13 132.1(3) . .
O12 C38 C39 113.0(4) . .
O13 C38 C39 114.2(2) . .
C40 C39 C44 120.0 . .
C40 C39 C38 116.4(2) . .
C44 C39 C38 123.6(3) . .
C39 C40 C41 120.0 . .
C39 C40 H40A 120.0 . .
C41 C40 H40A 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 C27 122.0(4) . 6_545
C43 C42 C27 118.0(4) . 6_545
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44A 120.0 . .
C39 C44 H44A 120.0 . .
C47 N1 C3 122.9(7) . .
C47 N1 C45 106.3(3) . .
C3 N1 C45 130.3(7) . .
C47 O14 C46 106.0 . .
N1 C45 C46 103.4(3) . .
N1 C45 C48 110.3(4) . .
C46 C45 C48 112.7 . .
N1 C45 H45A 110.1 . .
C46 C45 H45A 110.1 . .
C48 C45 H45A 110.1 . .
O14 C46 C45 107.5 . .
O14 C46 H46A 110.2 . .
C45 C46 H46A 110.2 . .
O14 C46 H46B 110.2 . .
C45 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
O15 C47 O14 121.8 . .
O15 C47 N1 123.0(3) . .
O14 C47 N1 114.9(3) . .
C49 C48 C50 108.1 . .
C49 C48 C45 112.6 . .
C50 C48 C45 110.8 . .
C49 C48 H48A 108.4 . .
C50 C48 H48A 108.4 . .
C45 C48 H48A 108.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C53 N2 C4 131.7(5) . .
C53 N2 C51 100.0(3) . .
C4 N2 C51 124.1(4) . .
C51 O16 C52 106.1 . .
O17 C51 O16 122.0 . .
O17 C51 N2 121.71(15) . .
O16 C51 N2 116.04(15) . .
O16 C52 C53 107.3 . .
O16 C52 H52A 110.3 . .
C53 C52 H52A 110.3 . .
O16 C52 H52B 110.3 . .
C53 C52 H52B 110.3 . .
H52A C52 H52B 108.5 . .
N2 C53 C52 109.8(3) . .
N2 C53 C54 106.9(3) . .
C52 C53 C54 111.8 . .
N2 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C55 C54 C56 111.3 . .
C55 C54 C53 112.3 . .
C56 C54 C53 114.7 . .
C55 C54 H54A 105.9 . .
C56 C54 H54A 105.9 . .
C53 C54 H54A 105.9 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.915(3) .
Zn1 O1 1.921(2) .
Zn1 O4 1.951(3) 4_654
Zn1 O9 1.957(2) .
Zn1 Zn3 3.1520(7) .
Zn2 O2 1.917(3) .
Zn2 O1 1.9385(12) .
Zn2 O5 1.962(3) 4_654
Zn2 O7 1.9664(16) .
Zn2 Zn3 3.1468(6) .
Zn2 Zn4 3.1589(6) .
Zn3 O3 1.921(3) .
Zn3 O10 1.928(3) .
Zn3 O12 1.936(3) .
Zn3 O1 1.960(2) .
Zn4 O8 1.873(3) .
Zn4 O1 1.9425(11) .
Zn4 O6 1.9683(17) .
Zn4 O11 2.017(3) .
O2 C1 1.255(3) .
O3 C1 1.245(3) .
O4 C8 1.257(4) .
O4 Zn1 1.951(3) 4_655
O5 C8 1.256(4) .
O5 Zn2 1.962(3) 4_655
O6 C9 1.299(3) .
O7 C9 1.260(3) .
O8 C18 1.259(3) .
O9 C18 1.246(3) .
O10 C31 1.259(4) .
O11 C31 1.258(3) .
O12 C38 1.253(3) .
O13 C38 1.255(4) .
C1 C2 1.516(3) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 N1 1.456(5) .
C4 C5 1.3900 .
C4 N2 1.458(4) .
C5 C6 1.3900 .
C5 C8 1.527(3) .
C6 C7 1.3900 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C9 C10 1.543(3) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9300 .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 C14 1.3900 .
C13 C16 1.517(3) .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.366(4) 2_655
C16 C17 1.407(4) .
C17 C16 1.366(4) 3_665
C17 H17A 0.9300 .
C18 C19 1.569(3) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 C25 1.5684 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 C28 1.3900 .
C27 C42 1.52(2) 5_664
C28 C29 1.3900 .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 C35 1.495(13) 1_554
C30 H30A 0.9300 .
C31 C32 1.478(4) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33A 0.9300 .
C34 C35 1.3900 .
C34 H34A 0.9300 .
C35 C36 1.3900 .
C35 C29 1.495(4) 1_556
C36 C37 1.3900 .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.552(3) .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 H40A 0.9300 .
C41 C42 1.3900 .
C41 H41A 0.9300 .
C42 C43 1.3900 .
C42 C27 1.518(9) 6_545
C43 C44 1.3900 .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
N1 C47 1.392(9) .
N1 C45 1.462(8) .
O14 C47 1.3829 .
O14 C46 1.4274 .
O15 C47 1.2197 .
C45 C46 1.5518 .
C45 C48 1.5643 .
C45 H45A 0.9800 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C48 C49 1.5405 .
C48 C50 1.5422 .
C48 H48A 0.9800 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
N2 C53 1.450(4) .
N2 C51 1.524(7) .
O16 C51 1.3855 .
O16 C52 1.4299 .
O17 C51 1.2190 .
C52 C53 1.5504 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.5588 .
C53 H53A 0.9800 .
C54 C55 1.5357 .
C54 C56 1.5401 .
C54 H54A 0.9800 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
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 -0.006 -0.003 -0.012 21537 5724 ' '
