#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107012.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_7107012
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         'C54 H30 N O15 Zn4'
_chemical_formula_sum            'C54 H30 N O15 Zn4'
_chemical_formula_weight         1194.27
_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                   41.414(6)
_cell_length_b                   41.414(6)
_cell_length_c                   17.637(3)
_cell_measurement_temperature    296(2)
_cell_volume                     26197(7)
_computing_cell_refinement       'XDS (Kabsh, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_source         'BESSY II MX BL14.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            83244
_diffrn_reflns_theta_full        32.24
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.348(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         28628
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0398
_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)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                20890
_reflns_number_total             28628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14893a.txt
_cod_data_source_block           kg448
_cod_original_sg_symbol_H-M      'P 6(3)'
_cod_database_code               7107012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, 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 0.400685(15) 0.372064(14) 0.061371(16) 0.05731(15) Uani 1 1 d . . .
Zn2 Zn 0.424843(6) 0.321041(6) 0.15099(4) 0.05439(7) Uani 1 1 d . . .
Zn3 Zn 0.477434(6) 0.408633(6) 0.15056(4) 0.05734(7) Uani 1 1 d . . .
Zn4 Zn 0.400606(15) 0.371957(14) 0.240345(16) 0.05741(15) Uani 1 1 d . . .
O1 O 0.42622(3) 0.36883(3) 0.14927(17) 0.0460(3) Uani 1 1 d . . .
O2 O 0.48864(9) 0.44150(8) 0.23644(18) 0.0928(11) Uani 1 1 d . . .
O3 O 0.43712(11) 0.41760(10) 0.29702(19) 0.1316(15) Uani 1 1 d . . .
O4 O 0.56834(8) 0.58252(8) 0.50565(18) 0.0847(9) Uani 1 1 d . . .
O5 O 0.50998(11) 0.55831(10) 0.5624(2) 0.1083(12) Uani 1 1 d . . .
O6 O 0.38779(8) 0.33129(9) 0.30690(18) 0.0916(9) Uani 1 1 d . . .
O7 O 0.40367(8) 0.29252(7) 0.24163(15) 0.0765(7) Uani 1 1 d . . .
O8 O 0.37401(10) 0.01800(8) 0.71775(18) 0.1171(13) Uani 1 1 d . . .
O9 O 0.36892(11) 0.01436(8) 0.58752(17) 0.1270(15) Uani 1 1 d . . .
O10 O 0.39180(11) 0.33231(9) -0.00961(15) 0.1134(13) Uani 1 1 d . . .
O11 O 0.41177(11) 0.29989(11) 0.0476(2) 0.1423(17) Uani 1 1 d . . .
O12 O 0.47636(4) 0.33022(5) 0.1410(3) 0.0983(8) Uani 1 1 d . . .
O13 O 0.51307(4) 0.39151(5) 0.1465(3) 0.1006(7) Uani 1 1 d . . .
C1 C 0.46824(17) 0.44081(12) 0.2904(2) 0.0928(18) Uani 1 1 d . . .
C2 C 0.48400(13) 0.47020(12) 0.3499(2) 0.0956(16) Uani 1 1 d GDU A .
C3 C 0.46176(11) 0.47256(12) 0.4062(3) 0.148(3) Uani 1 1 d GDU . .
C4 C 0.47735(13) 0.50102(12) 0.4596(2) 0.149(3) Uani 1 1 d GDU B .
C5 C 0.51518(13) 0.52713(12) 0.4567(2) 0.1064(19) Uani 1 1 d GDU . .
C6 C 0.53225(15) 0.55861(13) 0.5151(3) 0.0960(18) Uani 1 1 d . C .
C7 C 0.53605(16) 0.52167(16) 0.4086(3) 0.151(3) Uani 1 1 d GDU A .
C8 C 0.52041(16) 0.49326(17) 0.3551(4) 0.169(3) Uani 1 1 d GDU . .
C9 C 0.39766(15) 0.30486(12) 0.3007(2) 0.0842(15) Uani 1 1 d . . .
C10 C 0.38805(8) 0.28168(7) 0.37673(12) 0.0884(14) Uani 1 1 d GU . .
C11 C 0.37240(8) 0.28854(7) 0.44004(13) 0.125(2) Uani 1 1 d GU . .
H11A H 0.3652 0.3065 0.4379 0.150 Uiso 1 1 calc R . .
C12 C 0.36755(7) 0.26861(6) 0.50654(12) 0.1237(19) Uani 1 1 d GU . .
H12A H 0.3571 0.2732 0.5489 0.148 Uiso 1 1 calc R . .
C13 C 0.37835(5) 0.24180(4) 0.50975(11) 0.0983(14) Uani 1 1 d GU . .
C14 C 0.39400(7) 0.23494(6) 0.44644(11) 0.1222(19) Uani 1 1 d GU . .
H14A H 0.4012 0.2170 0.4486 0.147 Uiso 1 1 calc R . .
C15 C 0.39885(9) 0.25487(7) 0.37993(11) 0.1065(17) Uani 1 1 d GU . .
H15A H 0.4093 0.2503 0.3376 0.128 Uiso 1 1 calc R . .
C16 C 0.37788(4) 0.22279(3) 0.58390(11) 0.117(2) Uani 1 1 d GU . .
C17 C 0.38057(6) 0.24105(4) 0.65175(11) 0.1262(13) Uani 1 1 d GU . .
H17A H 0.3818 0.2641 0.6513 0.151 Uiso 1 1 calc R . .
C18 C 0.38146(7) 0.22488(4) 0.72021(11) 0.122(2) Uani 1 1 d GU . .
C19 C 0.37965(6) 0.19045(4) 0.72081(12) 0.1104(19) Uani 1 1 d GU . .
H19A H 0.3802 0.1796 0.7666 0.133 Uiso 1 1 calc R . .
C20 C 0.37696(7) 0.17219(4) 0.65296(13) 0.1254(13) Uani 1 1 d GU . .
C21 C 0.37607(7) 0.18836(3) 0.58450(12) 0.127(2) Uani 1 1 d GU . .
H21A H 0.3743 0.1761 0.5391 0.152 Uiso 1 1 calc R . .
C22 C 0.37161(11) 0.02972(7) 0.6535(3) 0.1089(13) Uani 1 1 d . . .
C23 C 0.37219(9) 0.06637(5) 0.6527(2) 0.1043(10) Uani 1 1 d GU . .
C24 C 0.36027(11) 0.07716(8) 0.58884(19) 0.155(2) Uani 1 1 d GU . .
H24A H 0.3518 0.0617 0.5465 0.186 Uiso 1 1 calc R . .
C25 C 0.36094(11) 0.11106(8) 0.58823(19) 0.160(2) Uani 1 1 d GU . .
H25A H 0.3530 0.1183 0.5455 0.192 Uiso 1 1 calc R . .
C26 C 0.37353(9) 0.13416(5) 0.6515(2) 0.1157(12) Uani 1 1 d GU . .
C27 C 0.38545(10) 0.12336(7) 0.71531(18) 0.148(2) Uani 1 1 d GU . .
H27A H 0.3939 0.1388 0.7576 0.178 Uiso 1 1 calc R . .
C28 C 0.38478(10) 0.08946(7) 0.71592(18) 0.137(2) Uani 1 1 d GU . .
H28A H 0.3928 0.0822 0.7586 0.164 Uiso 1 1 calc R . .
C29 C 0.39588(15) 0.30575(16) -0.0072(3) 0.0985(18) Uani 1 1 d . . .
C30 C 0.39220(12) 0.28348(9) -0.07170(14) 0.1103(19) Uani 1 1 d GU . .
C31 C 0.40536(12) 0.25851(11) -0.07426(16) 0.156(3) Uani 1 1 d GU . .
H31A H 0.4157 0.2543 -0.0312 0.187 Uiso 1 1 calc R . .
C32 C 0.40306(12) 0.23977(10) -0.14122(18) 0.150(2) Uani 1 1 d GU . .
H32A H 0.4119 0.2231 -0.1429 0.180 Uiso 1 1 calc R . .
C33 C 0.38760(12) 0.24600(9) -0.20562(14) 0.1152(17) Uani 1 1 d GU . .
C34 C 0.37444(13) 0.27097(10) -0.20307(15) 0.164(3) Uani 1 1 d GU . .
H34A H 0.3641 0.2751 -0.2462 0.197 Uiso 1 1 calc R . .
C35 C 0.37674(13) 0.28971(10) -0.13611(16) 0.153(3) Uani 1 1 d GU . .
H35A H 0.3679 0.3064 -0.1344 0.184 Uiso 1 1 calc R . .
C36 C 0.50746(6) 0.35889(7) 0.1476(4) 0.0746(7) Uani 1 1 d . . .
C37 C 0.54072(4) 0.35377(5) 0.1524(2) 0.0903(9) Uani 1 1 d GU . .
C38 C 0.53743(4) 0.32051(5) 0.1781(2) 0.132(3) Uani 1 1 d GU . .
H38A H 0.5146 0.3016 0.1960 0.158 Uiso 1 1 calc R . .
C39 C 0.56822(4) 0.31552(4) 0.1770(2) 0.143(3) Uani 1 1 d GU . .
H39A H 0.5660 0.2933 0.1941 0.172 Uiso 1 1 calc R . .
C40 C 0.60229(3) 0.34379(4) 0.1502(2) 0.1045(11) Uani 1 1 d GU . .
C41 C 0.60558(4) 0.37704(4) 0.1246(2) 0.142(3) Uani 1 1 d GU . .
H41A H 0.6284 0.3960 0.1067 0.170 Uiso 1 1 calc R . .
C42 C 0.57479(5) 0.38203(4) 0.1257(2) 0.137(3) Uani 1 1 d GU . .
H42A H 0.5770 0.4043 0.1085 0.165 Uiso 1 1 calc R . .
C43 C 0.63569(6) 0.33802(6) 0.1647(4) 0.0912(15) Uani 1 1 d . . .
C44 C 0.67182(6) 0.36911(6) 0.1641(4) 0.1023(16) Uani 1 1 d . . .
H44A H 0.6751 0.3930 0.1633 0.123 Uiso 1 1 calc R . .
N1 N 0.5462(6) 0.4981(6) 0.2904(9) 0.231 Uiso 0.31 1 d PD A 1
O14 O 0.5927 0.4858 0.2426 0.231 Uiso 0.31 1 d P A 1
O15 O 0.5646 0.4601 0.3553 0.231 Uiso 0.31 1 d P A 1
C45 C 0.5573 0.5164 0.2202 0.231 Uiso 0.31 1 d PD A 1
H45A H 0.5361 0.5057 0.1852 0.277 Uiso 0.31 1 calc PR A 1
C46 C 0.5883 0.5094 0.1893 0.231 Uiso 0.31 1 d P A 1
H46A H 0.5813 0.4974 0.1401 0.277 Uiso 0.31 1 calc PR A 1
H46B H 0.6115 0.5328 0.1839 0.277 Uiso 0.31 1 calc PR A 1
C47 C 0.5675 0.4792 0.3003 0.231 Uiso 0.31 1 d PD A 1
C48 C 0.5709 0.5582 0.2320 0.231 Uiso 0.31 1 d P A 1
H48A H 0.5534 0.5608 0.2645 0.277 Uiso 0.31 1 calc PR A 1
H48B H 0.5949 0.5700 0.2572 0.277 Uiso 0.31 1 calc PR A 1
C49 C 0.5743 0.5777 0.1576 0.231 Uiso 0.31 1 d P A 1
C50 C 0.5422 0.5697 0.1161 0.231 Uiso 0.31 1 d P A 1
H50A H 0.5188 0.5520 0.1341 0.277 Uiso 0.31 1 calc PR A 1
C51 C 0.5451 0.5882 0.0480 0.231 Uiso 0.31 1 d P A 1
H51A H 0.5237 0.5827 0.0207 0.277 Uiso 0.31 1 calc PR A 1
C52 C 0.5800 0.6150 0.0209 0.231 Uiso 0.31 1 d P A 1
H52A H 0.5819 0.6273 -0.0244 0.277 Uiso 0.31 1 calc PR A 1
C53 C 0.6122 0.6233 0.0619 0.231 Uiso 0.31 1 d P A 1
H53A H 0.6354 0.6412 0.0438 0.277 Uiso 0.31 1 calc PR A 1
C54 C 0.6094 0.6048 0.1301 0.231 Uiso 0.31 1 d P A 1
H54A H 0.6308 0.6105 0.1572 0.277 Uiso 0.31 1 calc PR A 1
N2 N 0.5766(5) 0.5496(8) 0.4138(15) 0.239 Uiso 0.06 1 d PD A 2
O16 O 0.6331 0.5493 0.4403 0.239 Uiso 0.06 1 d P A 2
O17 O 0.5800 0.5079 0.5019 0.239 Uiso 0.06 1 d P A 2
C55 C 0.6020 0.5682 0.3510 0.239 Uiso 0.06 1 d PD A 2
H55A H 0.5935 0.5540 0.3037 0.286 Uiso 0.06 1 calc PR A 2
C56 C 0.6401 0.5739 0.3778 0.239 Uiso 0.06 1 d P A 2
H56A H 0.6522 0.5683 0.3370 0.286 Uiso 0.06 1 calc PR A 2
H56B H 0.6563 0.5996 0.3933 0.286 Uiso 0.06 1 calc PR A 2
C57 C 0.5950 0.5316 0.4529 0.239 Uiso 0.06 1 d PD A 2
C58 C 0.6008 0.6049 0.3482 0.239 Uiso 0.06 1 d P A 2
H58A H 0.5756 0.5996 0.3592 0.286 Uiso 0.06 1 calc PR A 2
H58B H 0.6172 0.6218 0.3869 0.286 Uiso 0.06 1 calc PR A 2
C59 C 0.6126 0.6237 0.2715 0.239 Uiso 0.06 1 d P A 2
C60 C 0.6485 0.6354 0.2430 0.239 Uiso 0.06 1 d P A 2
H60A H 0.6655 0.6324 0.2723 0.286 Uiso 0.06 1 calc PR A 2
C61 C 0.6588 0.6514 0.1710 0.239 Uiso 0.06 1 d P A 2
H61A H 0.6825 0.6587 0.1523 0.286 Uiso 0.06 1 calc PR A 2
C62 C 0.6336 0.6564 0.1271 0.239 Uiso 0.06 1 d P A 2
H62A H 0.6404 0.6668 0.0789 0.286 Uiso 0.06 1 calc PR A 2
C63 C 0.5982 0.6458 0.1555 0.239 Uiso 0.06 1 d P A 2
H63A H 0.5816 0.6496 0.1266 0.286 Uiso 0.06 1 calc PR A 2
C64 C 0.5876 0.6295 0.2273 0.239 Uiso 0.06 1 d P A 2
H64A H 0.5640 0.6225 0.2460 0.286 Uiso 0.06 1 calc PR A 2
N3 N 0.4538(6) 0.4985(6) 0.5218(12) 0.245 Uiso 0.25 1 d PD B 3
O18 O 0.4049 0.5017 0.5665 0.245 Uiso 0.25 1 d P B 3
O19 O 0.4380 0.5392 0.4675 0.245 Uiso 0.25 1 d P B 3
C65 C 0.4328 0.4633 0.5587 0.245 Uiso 0.25 1 d PD B 3
H65A H 0.4207 0.4424 0.5231 0.294 Uiso 0.25 1 calc PR B 3
C66 C 0.4047 0.4706 0.6023 0.245 Uiso 0.25 1 d P B 3
H66A H 0.3800 0.4489 0.6002 0.294 Uiso 0.25 1 calc PR B 3
H66B H 0.4121 0.4763 0.6550 0.294 Uiso 0.25 1 calc PR B 3
C67 C 0.4319 0.5136 0.5102 0.245 Uiso 0.25 1 d PD B 3
C68 C 0.4617 0.4610 0.6102 0.245 Uiso 0.25 1 d P B 3
H68A H 0.4838 0.4670 0.5808 0.294 Uiso 0.25 1 calc PR B 3
H68B H 0.4689 0.4791 0.6507 0.294 Uiso 0.25 1 calc PR B 3
C69 C 0.4459 0.4225 0.6436 0.245 Uiso 0.25 1 d P B 3
C70 C 0.4410 0.3926 0.5976 0.245 Uiso 0.25 1 d P B 3
H70A H 0.4477 0.3967 0.5467 0.294 Uiso 0.25 1 calc PR B 3
C71 C 0.4261 0.3567 0.6280 0.245 Uiso 0.25 1 d P B 3
H71A H 0.4228 0.3370 0.5973 0.294 Uiso 0.25 1 calc PR B 3
C72 C 0.4160 0.3504 0.7045 0.245 Uiso 0.25 1 d P B 3
H72A H 0.4061 0.3266 0.7247 0.294 Uiso 0.25 1 calc PR B 3
C73 C 0.4209 0.3800 0.7507 0.245 Uiso 0.25 1 d P B 3
H73A H 0.4143 0.3758 0.8016 0.294 Uiso 0.25 1 calc PR B 3
C74 C 0.4358 0.4158 0.7203 0.245 Uiso 0.25 1 d P B 3
H74A H 0.4389 0.4354 0.7512 0.294 Uiso 0.25 1 calc PR B 3
N4 N 0.4229(3) 0.4470(4) 0.4213(10) 0.241 Uiso 0.38 1 d PD C 4
O20 O 0.3661 0.3981 0.4667 0.241 Uiso 0.38 1 d P C 4
O21 O 0.4207 0.3975 0.4754 0.241 Uiso 0.38 1 d P C 4
C75 C 0.4039 0.4131 0.4543 0.241 Uiso 0.38 1 d PD C 4
C76 C 0.3572 0.4253 0.4400 0.241 Uiso 0.38 1 d P C 4
H76A H 0.3478 0.4338 0.4813 0.289 Uiso 0.38 1 calc PR C 4
H76B H 0.3382 0.4147 0.4009 0.289 Uiso 0.38 1 calc PR C 4
C77 C 0.3934 0.4582 0.4076 0.241 Uiso 0.38 1 d PD C 4
H77A H 0.3999 0.4808 0.4367 0.289 Uiso 0.38 1 calc PR C 4
C78 C 0.3891 0.4652 0.3231 0.241 Uiso 0.38 1 d P C 4
H78A H 0.3815 0.4424 0.2949 0.289 Uiso 0.38 1 calc PR C 4
H78B H 0.3694 0.4713 0.3185 0.289 Uiso 0.38 1 calc PR C 4
C79 C 0.4242 0.4963 0.2878 0.241 Uiso 0.38 1 d P C 4
C80 C 0.4382 0.4898 0.2203 0.241 Uiso 0.38 1 d P C 4
H80A H 0.4256 0.4666 0.1970 0.289 Uiso 0.38 1 calc PR C 4
C81 C 0.4710 0.5181 0.1880 0.241 Uiso 0.38 1 d P C 4
H81A H 0.4804 0.5136 0.1438 0.289 Uiso 0.38 1 calc PR C 4
C82 C 0.4899 0.5533 0.2220 0.241 Uiso 0.38 1 d P C 4
H82A H 0.5119 0.5720 0.2008 0.289 Uiso 0.38 1 calc PR C 4
C83 C 0.4756 0.5603 0.2878 0.241 Uiso 0.38 1 d P C 4
H83A H 0.4880 0.5838 0.3101 0.289 Uiso 0.38 1 calc PR C 4
C84 C 0.4427 0.5321 0.3202 0.241 Uiso 0.38 1 d P C 4
H84A H 0.4331 0.5370 0.3635 0.289 Uiso 0.38 1 calc PR C 4
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
O9 Zn1 O1 111.62(12) 2_554 .
O9 Zn1 O4 110.15(15) 2_554 4_664
O1 Zn1 O4 110.97(11) . 4_664
O9 Zn1 O10 109.75(15) 2_554 .
O1 Zn1 O10 109.73(11) . .
O4 Zn1 O10 104.37(14) 4_664 .
O9 Zn1 Zn4 75.97(9) 2_554 .
O1 Zn1 Zn4 36.11(6) . .
O4 Zn1 Zn4 120.63(10) 4_664 .
O10 Zn1 Zn4 129.85(9) . .
O7 Zn2 O1 114.19(12) . .
O7 Zn2 O11 123.75(13) . .
O1 Zn2 O11 107.32(14) . .
O7 Zn2 O12 108.01(15) . .
O1 Zn2 O12 108.77(6) . .
O11 Zn2 O12 91.90(16) . .
O2 Zn3 O1 112.69(12) . .
O2 Zn3 O13 109.20(16) . .
O1 Zn3 O13 113.67(6) . .
O2 Zn3 O5 104.08(10) . 4_664
O1 Zn3 O5 112.45(15) . 4_664
O13 Zn3 O5 104.00(15) . 4_664
O6 Zn4 O8 108.49(15) . 2_554
O6 Zn4 O1 111.59(11) . .
O8 Zn4 O1 113.19(12) 2_554 .
O6 Zn4 O3 105.86(17) . .
O8 Zn4 O3 110.43(16) 2_554 .
O1 Zn4 O3 107.03(12) . .
O6 Zn4 Zn1 128.27(11) . .
O8 Zn4 Zn1 78.11(10) 2_554 .
O1 Zn4 Zn1 35.14(6) . .
O3 Zn4 Zn1 119.91(12) . .
Zn1 O1 Zn3 111.03(12) . .
Zn1 O1 Zn2 110.22(10) . .
Zn3 O1 Zn2 109.18(5) . .
Zn1 O1 Zn4 108.75(5) . .
Zn3 O1 Zn4 109.47(11) . .
Zn2 O1 Zn4 108.13(11) . .
C1 O2 Zn3 130.7(3) . .
C1 O3 Zn4 137.0(3) . .
C6 O4 Zn1 127.9(3) . 4_665
C6 O5 Zn3 126.1(4) . 4_665
C9 O6 Zn4 127.2(3) . .
C9 O7 Zn2 124.8(3) . .
C22 O8 Zn4 126.9(2) . 6
C22 O9 Zn1 130.0(2) . 6
C29 O10 Zn1 134.5(3) . .
C29 O11 Zn2 132.5(3) . .
C36 O12 Zn2 132.55(17) . .
C36 O13 Zn3 129.21(14) . .
O3 C1 O2 123.0(4) . .
O3 C1 C2 117.2(5) . .
O2 C1 C2 119.9(5) . .
C3 C2 C8 117.1(2) . .
C3 C2 C1 121.7(4) . .
C8 C2 C1 120.9(4) . .
C2 C3 C4 120.0 . .
C2 C3 N4 128.1(7) . .
C4 C3 N4 111.8(7) . .
C5 C4 C3 120.0 . .
C5 C4 N3 123.0(11) . .
C3 C4 N3 116.4(11) . .
C7 C5 C4 118.3(2) . .
C7 C5 C6 121.3(4) . .
C4 C5 C6 120.0(3) . .
O5 C6 O4 130.3(4) . .
O5 C6 C5 114.9(5) . .
O4 C6 C5 114.8(4) . .
C8 C7 C5 121.2(4) . .
C8 C7 N2 124.5(14) . .
C5 C7 N2 114.2(13) . .
C7 C8 C2 122.5(4) . .
C7 C8 N1 113.7(11) . .
C2 C8 N1 121.3(10) . .
O7 C9 O6 127.4(4) . .
O7 C9 C10 120.3(4) . .
O6 C9 C10 109.7(4) . .
C11 C10 C15 120.0 . .
C11 C10 C9 124.0(2) . .
C15 C10 C9 115.8(2) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C16 121.5 . .
C14 C13 C16 118.1 . .
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 C21 120.0 . .
C17 C16 C13 118.8 . .
C21 C16 C13 121.2 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C33 120.4(7) . 1_556
C19 C18 C33 119.4(7) . 1_556
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 C26 121.52(18) . .
C21 C20 C26 118.44(18) . .
C20 C21 C16 120.0 . .
C20 C21 H21A 120.0 . .
C16 C21 H21A 120.0 . .
O8 C22 O9 128.4(2) . .
O8 C22 C23 115.7(4) . .
O9 C22 C23 116.0(4) . .
C24 C23 C28 120.0 . .
C24 C23 C22 120.2(3) . .
C28 C23 C22 119.8(3) . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 C20 122.6(3) . .
C27 C26 C20 117.3(2) . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 H28A 120.0 . .
C23 C28 H28A 120.0 . .
O10 C29 O11 122.2(4) . .
O10 C29 C30 123.4(4) . .
O11 C29 C30 112.7(4) . .
C31 C30 C35 120.0 . .
C31 C30 C29 123.6(3) . .
C35 C30 C29 116.3(3) . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 C18 123.8(4) . 1_554
C34 C33 C18 116.1(4) . 1_554
C35 C34 C33 120.0 . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35A 120.0 . .
C30 C35 H35A 120.0 . .
O12 C36 O13 124.9(2) . .
O12 C36 C37 117.14(19) . .
O13 C36 C37 117.8(2) . .
C38 C37 C42 120.0 . .
C38 C37 C36 121.17(15) . .
C42 C37 C36 118.68(16) . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 C43 115.23(19) . .
C41 C40 C43 123.88(15) . .
C42 C41 C40 120.0 . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42A 120.0 . .
C37 C42 H42A 120.0 . .
C44 C43 C44 119.8(2) 3_655 .
C44 C43 C40 120.1(2) 3_655 .
C44 C43 C40 119.0(2) . .
C43 C44 C43 120.2(2) 5_665 .
C43 C44 H44A 119.9 5_665 .
C43 C44 H44A 119.9 . .
C45 N1 C8 139.5(11) . .
C45 N1 C47 105.8(9) . .
C8 N1 C47 114.7(9) . .
C47 O14 C46 106.0 . .
N1 C45 C48 108.8(9) . .
N1 C45 C46 106.8(6) . .
C48 C45 C46 112.7 . .
N1 C45 H45A 109.4 . .
C48 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
O14 C46 C45 107.3 . .
O14 C46 H46A 110.3 . .
C45 C46 H46A 110.3 . .
O14 C46 H46B 110.3 . .
C45 C46 H46B 110.3 . .
H46A C46 H46B 108.5 . .
O15 C47 O14 122.2 . .
O15 C47 N1 123.8(5) . .
O14 C47 N1 114.0(5) . .
C49 C48 C45 111.6 . .
C49 C48 H48A 109.3 . .
C45 C48 H48A 109.3 . .
C49 C48 H48B 109.3 . .
C45 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C54 C49 C50 119.2 . .
C54 C49 C48 120.8 . .
C50 C49 C48 120.1 . .
C51 C50 C49 120.4 . .
C51 C50 H50A 119.8 . .
C49 C50 H50A 119.8 . .
C52 C51 C50 120.1 . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C52 C53 C54 120.1 . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C53 C54 C49 120.2 . .
C53 C54 H54A 119.9 . .
C49 C54 H54A 119.9 . .
C7 N2 C55 127(2) . .
C7 N2 C57 107.5(14) . .
C55 N2 C57 101.8(12) . .
C57 O16 C56 106.0 . .
N2 C55 C58 100.1(11) . .
N2 C55 C56 105.0(7) . .
C58 C55 C56 113.0 . .
N2 C55 H55A 112.6 . .
C58 C55 H55A 112.6 . .
C56 C55 H55A 112.6 . .
O16 C56 C55 107.2 . .
O16 C56 H56A 110.3 . .
C55 C56 H56A 110.3 . .
O16 C56 H56B 110.3 . .
C55 C56 H56B 110.3 . .
H56A C56 H56B 108.5 . .
O17 C57 O16 121.9 . .
O17 C57 N2 123.6(6) . .
O16 C57 N2 113.2(6) . .
C59 C58 C55 111.8 . .
C59 C58 H58A 109.3 . .
C55 C58 H58A 109.3 . .
C59 C58 H58B 109.3 . .
C55 C58 H58B 109.3 . .
H58A C58 H58B 107.9 . .
C64 C59 C60 119.0 . .
C64 C59 C58 120.4 . .
C60 C59 C58 120.7 . .
C61 C60 C59 120.4 . .
C61 C60 H60A 119.8 . .
C59 C60 H60A 119.8 . .
C62 C61 C60 120.1 . .
C62 C61 H61A 119.9 . .
C60 C61 H61A 119.9 . .
C61 C62 C63 120.0 . .
C61 C62 H62A 120.0 . .
C63 C62 H62A 120.0 . .
C62 C63 C64 120.1 . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C63 C64 C59 120.4 . .
C63 C64 H64A 119.8 . .
C59 C64 H64A 119.8 . .
C67 N3 C4 116.1(13) . .
C67 N3 C65 109.5(12) . .
C4 N3 C65 118.0(13) . .
C67 O18 C66 106.0 . .
N3 C65 C68 103.7(9) . .
N3 C65 C66 99.3(6) . .
C68 C65 C66 113.7 . .
N3 C65 H65A 113.0 . .
C68 C65 H65A 113.0 . .
C66 C65 H65A 113.0 . .
O18 C66 C65 106.9 . .
O18 C66 H66A 110.3 . .
C65 C66 H66A 110.3 . .
O18 C66 H66B 110.3 . .
C65 C66 H66B 110.3 . .
H66A C66 H66B 108.6 . .
O19 C67 N3 126.7(6) . .
O19 C67 O18 122.2 . .
N3 C67 O18 109.7(6) . .
C69 C68 C65 110.8 . .
C69 C68 H68A 109.5 . .
C65 C68 H68A 109.5 . .
C69 C68 H68B 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 108.1 . .
C74 C69 C70 119.1 . .
C74 C69 C68 120.8 . .
C70 C69 C68 120.1 . .
C71 C70 C69 120.4 . .
C71 C70 H70A 119.8 . .
C69 C70 H70A 119.8 . .
C72 C71 C70 120.1 . .
C72 C71 H71A 120.0 . .
C70 C71 H71A 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 H72A 120.0 . .
C73 C72 H72A 120.0 . .
C72 C73 C74 120.1 . .
C72 C73 H73A 120.0 . .
C74 C73 H73A 120.0 . .
C73 C74 C69 120.4 . .
C73 C74 H74A 119.8 . .
C69 C74 H74A 119.8 . .
C75 N4 C3 134.2(10) . .
C75 N4 C77 104.2(8) . .
C3 N4 C77 121.2(9) . .
C75 O20 C76 105.9 . .
O21 C75 N4 119.6(5) . .
O21 C75 O20 122.0 . .
N4 C75 O20 118.3(5) . .
O20 C76 C77 107.2 . .
O20 C76 H76A 110.3 . .
C77 C76 H76A 110.3 . .
O20 C76 H76B 110.3 . .
C77 C76 H76B 110.3 . .
H76A C76 H76B 108.5 . .
N4 C77 C78 113.4(6) . .
N4 C77 C76 104.3(5) . .
C78 C77 C76 111.7 . .
N4 C77 H77A 109.1 . .
C78 C77 H77A 109.1 . .
C76 C77 H77A 109.1 . .
C79 C78 C77 113.9 . .
C79 C78 H78A 108.8 . .
C77 C78 H78A 108.8 . .
C79 C78 H78B 108.8 . .
C77 C78 H78B 108.8 . .
H78A C78 H78B 107.7 . .
C84 C79 C80 119.0 . .
C84 C79 C78 120.9 . .
C80 C79 C78 120.0 . .
C81 C80 C79 120.4 . .
C81 C80 H80A 119.8 . .
C79 C80 H80A 119.8 . .
C82 C81 C80 120.1 . .
C82 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C81 C82 C83 120.0 . .
C81 C82 H82A 120.0 . .
C83 C82 H82A 120.0 . .
C82 C83 C84 120.1 . .
C82 C83 H83A 119.9 . .
C84 C83 H83A 119.9 . .
C83 C84 C79 120.3 . .
C83 C84 H84A 119.8 . .
C79 C84 H84A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.905(3) 2_554
Zn1 O1 1.919(3) .
Zn1 O4 1.933(3) 4_664
Zn1 O10 1.951(3) .
Zn1 Zn4 3.1566(6) .
Zn2 O7 1.919(3) .
Zn2 O1 1.9516(11) .
Zn2 O11 1.977(3) .
Zn2 O12 1.9789(16) .
Zn3 O2 1.931(3) .
Zn3 O1 1.9286(11) .
Zn3 O13 1.9321(15) .
Zn3 O5 1.963(4) 4_664
Zn4 O6 1.898(3) .
Zn4 O8 1.933(3) 2_554
Zn4 O1 1.965(3) .
Zn4 O3 2.000(3) .
O2 C1 1.264(6) .
O3 C1 1.166(6) .
O4 C6 1.327(5) .
O4 Zn1 1.933(3) 4_665
O5 C6 1.239(5) .
O5 Zn3 1.963(4) 4_665
O6 C9 1.351(5) .
O7 C9 1.239(5) .
O8 C22 1.256(6) .
O8 Zn4 1.932(3) 6
O9 C22 1.304(6) .
O9 Zn1 1.905(3) 6
O10 C29 1.194(5) .
O11 C29 1.260(5) .
O12 C36 1.246(3) .
O13 C36 1.251(3) .
C1 C2 1.488(5) .
C2 C3 1.3900 .
C2 C8 1.325(6) .
C3 C4 1.3900 .
C3 N4 1.442(12) .
C4 C5 1.3900 .
C4 N3 1.437(16) .
C5 C7 1.309(6) .
C5 C6 1.529(5) .
C7 C8 1.3900 .
C7 N2 1.493(19) .
C8 N1 1.506(13) .
C9 C10 1.580(4) .
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 1.5216 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9300 .
C18 C19 1.3900 .
C18 C33 1.523(14) 1_556
C19 C20 1.3900 .
C19 H19A 0.9300 .
C20 C21 1.3900 .
C20 C26 1.5097(14) .
C21 H21A 0.9300 .
C22 C23 1.506(2) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 H25A 0.9300 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.424(5) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 C33 1.3900 .
C32 H32A 0.9300 .
C33 C34 1.3900 .
C33 C18 1.523(5) 1_554
C34 C35 1.3900 .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.497(2) .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38A 0.9300 .
C39 C40 1.3900 .
C39 H39A 0.9300 .
C40 C41 1.3900 .
C40 C43 1.538(3) .
C41 C42 1.3900 .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C44 1.374(3) 3_655
C43 C44 1.404(3) .
C44 C43 1.374(3) 5_665
C44 H44A 0.9300 .
N1 C45 1.404(13) .
N1 C47 1.453(14) .
O14 C47 1.3853 .
O14 C46 1.4313 .
O15 C47 1.2187 .
C45 C48 1.5447 .
C45 C46 1.5479 .
C45 H45A 0.9800 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C48 C49 1.5098 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C54 1.4054 .
C49 C50 1.4070 .
C50 C51 1.3975 .
C50 H50A 0.9300 .
C51 C52 1.3965 .
C51 H51A 0.9300 .
C52 C53 1.3977 .
C52 H52A 0.9300 .
C53 C54 1.3994 .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
N2 C55 1.454(18) .
N2 C57 1.477(18) .
O16 C57 1.3843 .
O16 C56 1.4284 .
O17 C57 1.2190 .
C55 C58 1.5480 .
C55 C56 1.5498 .
C55 H55A 0.9800 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C58 C59 1.5141 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C64 1.4073 .
C59 C60 1.4077 .
C60 C61 1.3973 .
C60 H60A 0.9300 .
C61 C62 1.3967 .
C61 H61A 0.9300 .
C62 C63 1.3976 .
C62 H62A 0.9300 .
C63 C64 1.3997 .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
N3 C67 1.351(16) .
N3 C65 1.425(16) .
O18 C67 1.3868 .
O18 C66 1.4316 .
O19 C67 1.2189 .
C65 C68 1.5426 .
C65 C66 1.5443 .
C65 H65A 0.9800 .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C68 C69 1.5104 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C74 1.4034 .
C69 C70 1.4070 .
C70 C71 1.3988 .
C70 H70A 0.9300 .
C71 C72 1.3975 .
C71 H71A 0.9300 .
C72 C73 1.3981 .
C72 H72A 0.9300 .
C73 C74 1.3989 .
C73 H73A 0.9300 .
C74 H74A 0.9300 .
N4 C75 1.351(12) .
N4 C77 1.525(13) .
O20 C75 1.3849 .
O20 C76 1.4293 .
O21 C75 1.2189 .
C76 C77 1.5461 .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.5456 .
C77 H77A 0.9800 .
C78 C79 1.5119 .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C84 1.4067 .
C79 C80 1.4073 .
C80 C81 1.3980 .
C80 H80A 0.9300 .
C81 C82 1.3967 .
C81 H81A 0.9300 .
C82 C83 1.3972 .
C82 H82A 0.9300 .
C83 C84 1.3983 .
C83 H83A 0.9300 .
C84 H84A 0.9300 .
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
O9 Zn1 Zn4 O6 98.59(16) 2_554 .
O1 Zn1 Zn4 O6 -72.14(13) . .
O4 Zn1 Zn4 O6 -156.06(14) 4_664 .
O10 Zn1 Zn4 O6 -5.6(2) . .
O9 Zn1 Zn4 O8 -5.70(19) 2_554 2_554
O1 Zn1 Zn4 O8 -176.43(12) . 2_554
O4 Zn1 Zn4 O8 99.65(14) 4_664 2_554
O10 Zn1 Zn4 O8 -109.89(19) . 2_554
O9 Zn1 Zn4 O1 170.73(13) 2_554 .
O4 Zn1 Zn4 O1 -83.92(11) 4_664 .
O10 Zn1 Zn4 O1 66.54(17) . .
O9 Zn1 Zn4 O3 -112.59(18) 2_554 .
O1 Zn1 Zn4 O3 76.68(15) . .
O4 Zn1 Zn4 O3 -7.2(2) 4_664 .
O10 Zn1 Zn4 O3 143.2(2) . .
O9 Zn1 O1 Zn3 -130.18(14) 2_554 .
O4 Zn1 O1 Zn3 -6.90(13) 4_664 .
O10 Zn1 O1 Zn3 107.92(14) . .
Zn4 Zn1 O1 Zn3 -120.51(9) . .
O9 Zn1 O1 Zn2 108.70(14) 2_554 .
O4 Zn1 O1 Zn2 -128.02(11) 4_664 .
O10 Zn1 O1 Zn2 -13.20(15) . .
Zn4 Zn1 O1 Zn2 118.37(10) . .
O9 Zn1 O1 Zn4 -9.68(13) 2_554 .
O4 Zn1 O1 Zn4 113.60(10) 4_664 .
O10 Zn1 O1 Zn4 -131.57(13) . .
O2 Zn3 O1 Zn1 117.13(15) . .
O13 Zn3 O1 Zn1 -117.95(16) . .
O5 Zn3 O1 Zn1 -0.13(15) 4_664 .
O2 Zn3 O1 Zn2 -121.15(15) . .
O13 Zn3 O1 Zn2 3.8(2) . .
O5 Zn3 O1 Zn2 121.60(16) 4_664 .
O2 Zn3 O1 Zn4 -2.95(16) . .
O13 Zn3 O1 Zn4 121.97(16) . .
O5 Zn3 O1 Zn4 -120.21(15) 4_664 .
O7 Zn2 O1 Zn1 -123.80(13) . .
O11 Zn2 O1 Zn1 17.30(16) . .
O12 Zn2 O1 Zn1 115.50(15) . .
O7 Zn2 O1 Zn3 113.99(14) . .
O11 Zn2 O1 Zn3 -104.92(17) . .
O12 Zn2 O1 Zn3 -6.7(2) . .
O7 Zn2 O1 Zn4 -5.05(13) . .
O11 Zn2 O1 Zn4 136.05(15) . .
O12 Zn2 O1 Zn4 -125.75(14) . .
O6 Zn4 O1 Zn1 126.53(12) . .
O8 Zn4 O1 Zn1 3.80(13) 2_554 .
O3 Zn4 O1 Zn1 -118.10(14) . .
O6 Zn4 O1 Zn3 -112.01(12) . .
O8 Zn4 O1 Zn3 125.27(14) 2_554 .
O3 Zn4 O1 Zn3 3.37(16) . .
Zn1 Zn4 O1 Zn3 121.47(10) . .
O6 Zn4 O1 Zn2 6.84(14) . .
O8 Zn4 O1 Zn2 -115.88(14) 2_554 .
O3 Zn4 O1 Zn2 122.22(15) . .
Zn1 Zn4 O1 Zn2 -119.68(9) . .
O1 Zn3 O2 C1 0.4(5) . .
O13 Zn3 O2 C1 -126.9(4) . .
O5 Zn3 O2 C1 122.5(5) 4_664 .
O6 Zn4 O3 C1 116.9(6) . .
O8 Zn4 O3 C1 -125.9(6) 2_554 .
O1 Zn4 O3 C1 -2.3(6) . .
Zn1 Zn4 O3 C1 -38.1(6) . .
O8 Zn4 O6 C9 132.5(4) 2_554 .
O1 Zn4 O6 C9 7.1(4) . .
O3 Zn4 O6 C9 -109.0(4) . .
Zn1 Zn4 O6 C9 43.2(4) . .
O1 Zn2 O7 C9 -13.3(4) . .
O11 Zn2 O7 C9 -147.2(4) . .
O12 Zn2 O7 C9 107.8(4) . .
O9 Zn1 O10 C29 -115.6(6) 2_554 .
O1 Zn1 O10 C29 7.4(6) . .
O4 Zn1 O10 C29 126.3(6) 4_664 .
Zn4 Zn1 O10 C29 -27.7(7) . .
O7 Zn2 O11 C29 115.2(6) . .
O1 Zn2 O11 C29 -21.3(6) . .
O12 Zn2 O11 C29 -131.6(6) . .
O7 Zn2 O12 C36 -109.7(6) . .
O1 Zn2 O12 C36 14.7(6) . .
O11 Zn2 O12 C36 123.8(6) . .
O2 Zn3 O13 C36 122.3(5) . .
O1 Zn3 O13 C36 -4.5(6) . .
O5 Zn3 O13 C36 -127.1(6) 4_664 .
Zn4 O3 C1 O2 -0.6(9) . .
Zn4 O3 C1 C2 -179.5(4) . .
Zn3 O2 C1 O3 1.7(8) . .
Zn3 O2 C1 C2 -179.4(3) . .
O3 C1 C2 C3 -7.2(7) . .
O2 C1 C2 C3 173.8(5) . .
O3 C1 C2 C8 167.0(6) . .
O2 C1 C2 C8 -12.0(8) . .
C8 C2 C3 C4 7.3(7) . .
C1 C2 C3 C4 -178.3(4) . .
C8 C2 C3 N4 -168.3(8) . .
C1 C2 C3 N4 6.0(10) . .
C2 C3 C4 C5 0.0 . .
N4 C3 C4 C5 176.3(8) . .
C2 C3 C4 N3 -171.5(9) . .
N4 C3 C4 N3 4.8(9) . .
C3 C4 C5 C7 -7.7(7) . .
N3 C4 C5 C7 163.3(9) . .
C3 C4 C5 C6 179.5(4) . .
N3 C4 C5 C6 -9.6(10) . .
Zn3 O5 C6 O4 -8.1(9) 4_665 .
Zn3 O5 C6 C5 174.1(3) 4_665 .
Zn1 O4 C6 O5 -3.2(8) 4_665 .
Zn1 O4 C6 C5 174.7(3) 4_665 .
C7 C5 C6 O5 -172.6(6) . .
C4 C5 C6 O5 0.0(7) . .
C7 C5 C6 O4 9.2(8) . .
C4 C5 C6 O4 -178.1(4) . .
C4 C5 C7 C8 7.9(11) . .
C6 C5 C7 C8 -179.3(6) . .
C4 C5 C7 N2 -175.6(8) . .
C6 C5 C7 N2 -2.9(12) . .
C5 C7 C8 C2 -0.3(12) . .
N2 C7 C8 C2 -176.4(11) . .
C5 C7 C8 N1 162.1(9) . .
N2 C7 C8 N1 -14.0(14) . .
C3 C2 C8 C7 -7.4(11) . .
C1 C2 C8 C7 178.2(6) . .
C3 C2 C8 N1 -168.5(8) . .
C1 C2 C8 N1 17.1(12) . .
Zn2 O7 C9 O6 33.0(7) . .
Zn2 O7 C9 C10 -167.3(3) . .
Zn4 O6 C9 O7 -30.3(7) . .
Zn4 O6 C9 C10 168.3(2) . .
O7 C9 C10 C11 -164.0(3) . .
O6 C9 C10 C11 -1.0(5) . .
O7 C9 C10 C15 20.8(5) . .
O6 C9 C10 C15 -176.2(3) . .
C15 C10 C11 C12 0.0 . .
C9 C10 C11 C12 -175.0(3) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C16 172.5 . .
C12 C13 C14 C15 0.0 . .
C16 C13 C14 C15 -172.7 . .
C13 C14 C15 C10 0.0 . .
C11 C10 C15 C14 0.0 . .
C9 C10 C15 C14 175.4(2) . .
C12 C13 C16 C17 -24.4 . .
C14 C13 C16 C17 148.2 . .
C12 C13 C16 C21 157.8 . .
C14 C13 C16 C21 -29.6 . .
C21 C16 C17 C18 0.0 . .
C13 C16 C17 C18 -177.9 . .
C16 C17 C18 C19 0.0 . .
C16 C17 C18 C33 175.0(17) . 1_556
C17 C18 C19 C20 0.0 . .
C33 C18 C19 C20 -175.0(17) 1_556 .
C18 C19 C20 C21 0.0 . .
C18 C19 C20 C26 -177.8(2) . .
C19 C20 C21 C16 0.0 . .
C26 C20 C21 C16 177.8(2) . .
C17 C16 C21 C20 0.0 . .
C13 C16 C21 C20 177.8 . .
Zn4 O8 C22 O9 -3.4(7) 6 .
Zn4 O8 C22 C23 177.1(3) 6 .
Zn1 O9 C22 O8 -6.4(7) 6 .
Zn1 O9 C22 C23 173.2(3) 6 .
O8 C22 C23 C24 -163.4(3) . .
O9 C22 C23 C24 17.0(5) . .
O8 C22 C23 C28 16.8(5) . .
O9 C22 C23 C28 -162.8(3) . .
C28 C23 C24 C25 0.0 . .
C22 C23 C24 C25 -179.8(4) . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C27 0.0 . .
C24 C25 C26 C20 176.6(3) . .
C19 C20 C26 C25 162.25(19) . .
C21 C20 C26 C25 -15.5(3) . .
C19 C20 C26 C27 -21.1(3) . .
C21 C20 C26 C27 161.12(17) . .
C25 C26 C27 C28 0.0 . .
C20 C26 C27 C28 -176.8(3) . .
C26 C27 C28 C23 0.0 . .
C24 C23 C28 C27 0.0 . .
C22 C23 C28 C27 179.8(4) . .
Zn1 O10 C29 O11 -6.8(10) . .
Zn1 O10 C29 C30 -170.5(3) . .
Zn2 O11 C29 O10 15.0(10) . .
Zn2 O11 C29 C30 -179.7(4) . .
O10 C29 C30 C31 163.9(5) . .
O11 C29 C30 C31 -1.2(7) . .
O10 C29 C30 C35 -11.6(8) . .
O11 C29 C30 C35 -176.7(4) . .
C35 C30 C31 C32 0.0 . .
C29 C30 C31 C32 -175.4(5) . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C31 C32 C33 C18 -175.6(7) . 1_554
C32 C33 C34 C35 0.0 . .
C18 C33 C34 C35 176.0(6) 1_554 .
C33 C34 C35 C30 0.0 . .
C31 C30 C35 C34 0.0 . .
C29 C30 C35 C34 175.7(4) . .
Zn2 O12 C36 O13 -16.8(10) . .
Zn2 O12 C36 C37 167.1(3) . .
Zn3 O13 C36 O12 10.6(10) . .
Zn3 O13 C36 C37 -173.3(3) . .
O12 C36 C37 C38 -24.6(7) . .
O13 C36 C37 C38 159.0(4) . .
O12 C36 C37 C42 150.9(4) . .
O13 C36 C37 C42 -25.5(7) . .
C42 C37 C38 C39 0.0 . .
C36 C37 C38 C39 175.5(4) . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C38 C39 C40 C43 169.6(4) . .
C39 C40 C41 C42 0.0 . .
C43 C40 C41 C42 -168.7(4) . .
C40 C41 C42 C37 0.0 . .
C38 C37 C42 C41 0.0 . .
C36 C37 C42 C41 -175.6(4) . .
C39 C40 C43 C44 33.4(7) . 3_655
C41 C40 C43 C44 -157.4(5) . 3_655
C39 C40 C43 C44 -158.5(5) . .
C41 C40 C43 C44 10.7(8) . .
C44 C43 C44 C43 -1.5(14) 3_655 5_665
C40 C43 C44 C43 -169.6(4) . 5_665
C7 C8 N1 C45 -85(3) . .
C2 C8 N1 C45 78(3) . .
C7 C8 N1 C47 93.8(16) . .
C2 C8 N1 C47 -103.5(16) . .
C8 N1 C45 C48 54(3) . .
C47 N1 C45 C48 -125.0(11) . .
C8 N1 C45 C46 176(2) . .
C47 N1 C45 C46 -3.0(16) . .
C47 O14 C46 C45 -0.4 . .
N1 C45 C46 O14 2.2(10) . .
C48 C45 C46 O14 121.7 . .
C46 O14 C47 O15 -179.2 . .
C46 O14 C47 N1 -1.6(11) . .
C45 N1 C47 O15 -179.4(7) . .
C8 N1 C47 O15 1(2) . .
C45 N1 C47 O14 3.0(17) . .
C8 N1 C47 O14 -176.1(11) . .
N1 C45 C48 C49 -166.0(8) . .
C46 C45 C48 C49 75.6 . .
C45 C48 C49 C54 -113.0 . .
C45 C48 C49 C50 69.0 . .
C54 C49 C50 C51 0.6 . .
C48 C49 C50 C51 178.7 . .
C49 C50 C51 C52 -0.4 . .
C50 C51 C52 C53 0.0 . .
C51 C52 C53 C54 0.1 . .
C52 C53 C54 C49 0.2 . .
C50 C49 C54 C53 -0.5 . .
C48 C49 C54 C53 -178.6 . .
C8 C7 N2 C55 41(3) . .
C5 C7 N2 C55 -136(2) . .
C8 C7 N2 C57 -79.5(19) . .
C5 C7 N2 C57 104.2(18) . .
C7 N2 C55 C58 96(2) . .
C57 N2 C55 C58 -141.6(14) . .
C7 N2 C55 C56 -147.0(18) . .
C57 N2 C55 C56 -24.3(19) . .
C57 O16 C56 C55 -2.3 . .
N2 C55 C56 O16 17.7(14) . .
C58 C55 C56 O16 125.8 . .
C56 O16 C57 O17 178.1 . .
C56 O16 C57 N2 -14.4(15) . .
C7 N2 C57 O17 -32(3) . .
C55 N2 C57 O17 -167.4(7) . .
C7 N2 C57 O16 160.3(12) . .
C55 N2 C57 O16 25(2) . .
N2 C55 C58 C59 -158.4(10) . .
C56 C55 C58 C59 90.4 . .
C55 C58 C59 C64 118.8 . .
C55 C58 C59 C60 -60.9 . .
C64 C59 C60 C61 -2.0 . .
C58 C59 C60 C61 177.6 . .
C59 C60 C61 C62 0.9 . .
C60 C61 C62 C63 0.7 . .
C61 C62 C63 C64 -1.2 . .
C62 C63 C64 C59 0.1 . .
C60 C59 C64 C63 1.6 . .
C58 C59 C64 C63 -178.1 . .
C5 C4 N3 C67 101.6(19) . .
C3 C4 N3 C67 -87.2(17) . .
C5 C4 N3 C65 -125.4(16) . .
C3 C4 N3 C65 46(2) . .
C67 N3 C65 C68 -146.1(14) . .
C4 N3 C65 C68 78.1(19) . .
C67 N3 C65 C66 -28.7(17) . .
C4 N3 C65 C66 -164.5(15) . .
C67 O18 C66 C65 -3.4 . .
N3 C65 C66 O18 18.9(11) . .
C68 C65 C66 O18 128.4 . .
C4 N3 C67 O19 -27(3) . .
C65 N3 C67 O19 -164.0(7) . .
C4 N3 C67 O18 166.2(13) . .
C65 N3 C67 O18 29.5(19) . .
C66 O18 C67 O19 177.6 . .
C66 O18 C67 N3 -15.1(12) . .
N3 C65 C68 C69 -170.0(8) . .
C66 C65 C68 C69 83.2 . .
C65 C68 C69 C74 -106.8 . .
C65 C68 C69 C70 72.9 . .
C74 C69 C70 C71 0.3 . .
C68 C69 C70 C71 -179.5 . .
C69 C70 C71 C72 -0.2 . .
C70 C71 C72 C73 0.0 . .
C71 C72 C73 C74 0.1 . .
C72 C73 C74 C69 -0.1 . .
C70 C69 C74 C73 -0.1 . .
C68 C69 C74 C73 179.6 . .
C2 C3 N4 C75 76(2) . .
C4 C3 N4 C75 -99.9(17) . .
C2 C3 N4 C77 -111.5(12) . .
C4 C3 N4 C77 72.5(13) . .
C3 N4 C75 O21 -3(2) . .
C77 N4 C75 O21 -176.7(5) . .
C3 N4 C75 O20 173.1(14) . .
C77 N4 C75 O20 -0.2(13) . .
C76 O20 C75 O21 175.4 . .
C76 O20 C75 N4 -1.0(9) . .
C75 O20 C76 C77 1.7 . .
C75 N4 C77 C78 -120.5(8) . .
C3 N4 C77 C78 65.1(14) . .
C75 N4 C77 C76 1.2(11) . .
C3 N4 C77 C76 -173.2(11) . .
O20 C76 C77 N4 -1.8(7) . .
O20 C76 C77 C78 121.0 . .
N4 C77 C78 C79 -60.5(6) . .
C76 C77 C78 C79 -177.9 . .
C77 C78 C79 C84 -54.6 . .
C77 C78 C79 C80 127.2 . .
C84 C79 C80 C81 2.9 . .
C78 C79 C80 C81 -178.8 . .
C79 C80 C81 C82 -1.0 . .
C80 C81 C82 C83 -0.8 . .
C81 C82 C83 C84 0.6 . .
C82 C83 C84 C79 1.3 . .
C80 C79 C84 C83 -3.1 . .
C78 C79 C84 C83 178.7 . .
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 0.005 21527 7498 ' '
