#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/00/4510022.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_4510022
loop_
_publ_author_name
'Redshaw, Carl'
'Rowe, Oliver'
'Elsegood, Mark R. J.'
'Horsburgh, Lynne'
'Teat, Simon J.'
_publ_section_title
;
 Pillared Two-Dimensional Metal--Organic Frameworks Based on a Lower-Rim
 Acid Appended Calix[4]arene
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              270
_journal_paper_doi               10.1021/cg4014703
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C58 H66 N2 O8 Zn, 2.25(C5 H11 N O)'
_chemical_formula_sum            'C69.25 H90.75 N4.25 O10.25 Zn'
_chemical_formula_weight         1212.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2012
_cell_angle_alpha                90
_cell_angle_beta                 114.056(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8321(17)
_cell_length_b                   46.606(4)
_cell_length_c                   18.9497(18)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.41
_cell_volume                     14381(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44156
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         24.263
_diffrn_reflns_theta_min         1.906
_diffrn_source                   'ALS Station 11.3.1'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       lath
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00095(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1536P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6524
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg4014703_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4510022
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2012-6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42230(4) 0.26858(2) 0.32086(3) 0.0755(3) Uani 1 1 d . . . D .
O1 O 0.39778(15) 0.16430(5) 0.23448(15) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.3356(2) 0.14419(8) 0.2173(2) 0.0588(11) Uani 1 1 d . . . . .
C2 C 0.2917(2) 0.13504(8) 0.1420(2) 0.0578(10) Uani 1 1 d . . . . .
C3 C 0.2292(3) 0.11512(8) 0.1304(3) 0.0696(12) Uani 1 1 d . . . . .
H3 H 0.1963 0.1092 0.0790 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2130(3) 0.10372(9) 0.1892(3) 0.0704(12) Uani 1 1 d . . . . .
C5 C 0.2619(3) 0.11205(8) 0.2642(3) 0.0682(12) Uani 1 1 d . . . . .
H5 H 0.2531 0.1038 0.3060 0.082 Uiso 1 1 calc R U . . .
C6 C 0.3239(2) 0.13239(8) 0.2793(2) 0.0610(11) Uani 1 1 d . . . . .
C7 C 0.1448(3) 0.08147(10) 0.1722(3) 0.0890(15) Uani 1 1 d . U . . .
C8 C 0.0636(4) 0.09459(14) 0.1189(4) 0.116(2) Uani 1 1 d . U . . .
H8A H 0.0677 0.1015 0.0719 0.173 Uiso 1 1 calc R U . . .
H8B H 0.0502 0.1106 0.1452 0.173 Uiso 1 1 calc R U . . .
H8C H 0.0202 0.0800 0.1053 0.173 Uiso 1 1 calc R U . . .
C9 C 0.1603(4) 0.05716(12) 0.1257(4) 0.123(2) Uani 1 1 d . U . . .
H9A H 0.1651 0.0651 0.0798 0.184 Uiso 1 1 calc R U . . .
H9B H 0.1144 0.0436 0.1097 0.184 Uiso 1 1 calc R U . . .
H9C H 0.2113 0.0472 0.1578 0.184 Uiso 1 1 calc R U . . .
C10 C 0.1379(5) 0.07037(17) 0.2434(4) 0.152(3) Uani 1 1 d . U . . .
H10A H 0.0941 0.0560 0.2290 0.227 Uiso 1 1 calc R U . . .
H10B H 0.1250 0.0863 0.2705 0.227 Uiso 1 1 calc R U . . .
H10C H 0.1901 0.0616 0.2775 0.227 Uiso 1 1 calc R U . . .
C11 C 0.3800(3) 0.13978(9) 0.3615(2) 0.0633(11) Uani 1 1 d . . . . .
H11A H 0.3872 0.1608 0.3665 0.076 Uiso 1 1 calc R U . . .
H11B H 0.3545 0.1334 0.3965 0.076 Uiso 1 1 calc R U . . .
O2 O 0.53652(16) 0.17038(5) 0.40011(16) 0.0605(7) Uani 1 1 d . . . . .
H2 H 0.4894 0.1767 0.3727 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5349(3) 0.14108(8) 0.3997(2) 0.0589(11) Uani 1 1 d . . . . .
C13 C 0.4625(3) 0.12572(8) 0.3850(2) 0.0610(11) Uani 1 1 d . . . . .
C14 C 0.4689(3) 0.09604(8) 0.3912(2) 0.0661(12) Uani 1 1 d . . . . .
H14 H 0.4203 0.0854 0.3818 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5408(3) 0.08125(8) 0.4102(2) 0.0687(12) Uani 1 1 d . . . A .
C16 C 0.6100(3) 0.09727(8) 0.4216(2) 0.0662(12) Uani 1 1 d . . . . .
H16 H 0.6607 0.0876 0.4338 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6079(2) 0.12702(8) 0.4159(2) 0.0579(10) Uani 1 1 d . . . . .
C18 C 0.5455(3) 0.04837(9) 0.4180(3) 0.0920(15) Uani 1 1 d D U . . .
C19 C 0.4613(6) 0.0344(2) 0.3845(8) 0.108(4) Uani 0.571(12) 1 d D U P A 1
H19A H 0.4674 0.0135 0.3908 0.162 Uiso 0.571(12) 1 calc R U P A 1
H19B H 0.4335 0.0390 0.3294 0.162 Uiso 0.571(12) 1 calc R U P A 1
H19C H 0.4286 0.0415 0.4117 0.162 Uiso 0.571(12) 1 calc R U P A 1
C20 C 0.6009(11) 0.0353(2) 0.3814(11) 0.152(6) Uani 0.571(12) 1 d D U P A 1
H20A H 0.6024 0.0144 0.3873 0.228 Uiso 0.571(12) 1 calc R U P A 1
H20B H 0.6567 0.0430 0.4074 0.228 Uiso 0.571(12) 1 calc R U P A 1
H20C H 0.5789 0.0402 0.3264 0.228 Uiso 0.571(12) 1 calc R U P A 1
C21 C 0.5881(8) 0.04132(19) 0.5041(5) 0.104(4) Uani 0.571(12) 1 d D U P A 1
H21A H 0.5920 0.0205 0.5110 0.157 Uiso 0.571(12) 1 calc R U P A 1
H21B H 0.5563 0.0493 0.5311 0.157 Uiso 0.571(12) 1 calc R U P A 1
H21C H 0.6434 0.0497 0.5254 0.157 Uiso 0.571(12) 1 calc R U P A 1
C19X C 0.4800(12) 0.0372(4) 0.4393(15) 0.137(6) Uani 0.429(12) 1 d D U P A 2
H19D H 0.4275 0.0460 0.4062 0.205 Uiso 0.429(12) 1 calc R U P A 2
H19E H 0.4929 0.0419 0.4935 0.205 Uiso 0.429(12) 1 calc R U P A 2
H19F H 0.4762 0.0163 0.4324 0.205 Uiso 0.429(12) 1 calc R U P A 2
C20X C 0.5258(10) 0.0382(2) 0.3310(7) 0.106(5) Uani 0.429(12) 1 d D U P A 2
H20D H 0.4701 0.0442 0.2968 0.159 Uiso 0.429(12) 1 calc R U P A 2
H20E H 0.5300 0.0173 0.3296 0.159 Uiso 0.429(12) 1 calc R U P A 2
H20F H 0.5654 0.0470 0.3137 0.159 Uiso 0.429(12) 1 calc R U P A 2
C21X C 0.6308(8) 0.0380(2) 0.4619(11) 0.112(5) Uani 0.429(12) 1 d D U P A 2
H21D H 0.6308 0.0170 0.4653 0.168 Uiso 0.429(12) 1 calc R U P A 2
H21E H 0.6527 0.0462 0.5141 0.168 Uiso 0.429(12) 1 calc R U P A 2
H21F H 0.6653 0.0439 0.4353 0.168 Uiso 0.429(12) 1 calc R U P A 2
C22 C 0.6846(2) 0.14265(8) 0.4232(2) 0.0601(11) Uani 1 1 d . . . . .
H22A H 0.6753 0.1636 0.4229 0.072 Uiso 1 1 calc R U . . .
H22B H 0.7301 0.1376 0.4730 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3731(3) 0.19227(7) 0.2022(2) 0.0614(11) Uani 1 1 d . . . . .
H23A H 0.3133 0.1924 0.1699 0.074 Uiso 1 1 calc R U . . .
H23B H 0.4017 0.1971 0.1686 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3930(3) 0.21436(8) 0.2646(3) 0.0628(11) Uani 1 1 d . . . . .
O3 O 0.41695(17) 0.20829(6) 0.33315(18) 0.0629(7) Uani 1 1 d . . . . .
O4 O 0.3818(2) 0.24017(5) 0.23819(19) 0.0757(9) Uani 1 1 d . . . . .
O5 O 0.41546(14) 0.37900(5) 0.27048(14) 0.0518(6) Uani 1 1 d . . . . .
C25 C 0.3560(2) 0.39867(7) 0.2679(2) 0.0506(9) Uani 1 1 d . . . . .
C26 C 0.2914(2) 0.40630(7) 0.1992(2) 0.0500(9) Uani 1 1 d . . . . .
C27 C 0.2335(2) 0.42523(8) 0.2045(3) 0.0626(11) Uani 1 1 d . . . . .
H27 H 0.1876 0.4300 0.1583 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2388(2) 0.43731(9) 0.2721(3) 0.0680(12) Uani 1 1 d . . . B .
C29 C 0.3071(2) 0.43061(9) 0.3378(3) 0.0686(12) Uani 1 1 d . . . . .
H29 H 0.3141 0.4396 0.3850 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3664(2) 0.41116(8) 0.3378(2) 0.0575(10) Uani 1 1 d . . . . .
C31 C 0.1757(3) 0.45942(11) 0.2745(3) 0.0930(15) Uani 1 1 d D U . . .
C32 C 0.1558(5) 0.45215(17) 0.3462(6) 0.113(3) Uani 0.792(11) 1 d D U P B 1
H32A H 0.1156 0.4659 0.3490 0.170 Uiso 0.792(11) 1 calc R U P B 1
H32B H 0.2063 0.4533 0.3936 0.170 Uiso 0.792(11) 1 calc R U P B 1
H32C H 0.1332 0.4327 0.3406 0.170 Uiso 0.792(11) 1 calc R U P B 1
C33 C 0.0972(4) 0.45920(19) 0.2024(6) 0.110(3) Uani 0.792(11) 1 d D U P B 1
H33A H 0.0590 0.4734 0.2074 0.164 Uiso 0.792(11) 1 calc R U P B 1
H33B H 0.0722 0.4401 0.1953 0.164 Uiso 0.792(11) 1 calc R U P B 1
H33C H 0.1091 0.4640 0.1576 0.164 Uiso 0.792(11) 1 calc R U P B 1
C34 C 0.2135(5) 0.48899(13) 0.2857(7) 0.098(3) Uani 0.792(11) 1 d D U P B 1
H34A H 0.1740 0.5032 0.2880 0.147 Uiso 0.792(11) 1 calc R U P B 1
H34B H 0.2281 0.4935 0.2424 0.147 Uiso 0.792(11) 1 calc R U P B 1
H34C H 0.2631 0.4895 0.3341 0.147 Uiso 0.792(11) 1 calc R U P B 1
C32X C 0.1983(18) 0.4739(8) 0.3558(12) 0.121(9) Uani 0.208(11) 1 d D U P B 2
H32D H 0.1553 0.4876 0.3524 0.181 Uiso 0.208(11) 1 calc R U P B 2
H32E H 0.2509 0.4839 0.3716 0.181 Uiso 0.208(11) 1 calc R U P B 2
H32F H 0.2026 0.4591 0.3940 0.181 Uiso 0.208(11) 1 calc R U P B 2
C33X C 0.0933(14) 0.4463(8) 0.2396(19) 0.105(9) Uani 0.208(11) 1 d D U P B 2
H33D H 0.0525 0.4600 0.2415 0.157 Uiso 0.208(11) 1 calc R U P B 2
H33E H 0.0923 0.4290 0.2685 0.157 Uiso 0.208(11) 1 calc R U P B 2
H33F H 0.0805 0.4412 0.1858 0.157 Uiso 0.208(11) 1 calc R U P B 2
C34X C 0.188(2) 0.4860(5) 0.228(2) 0.109(8) Uani 0.208(11) 1 d D U P B 2
H34D H 0.1506 0.5015 0.2275 0.164 Uiso 0.208(11) 1 calc R U P B 2
H34E H 0.1762 0.4801 0.1749 0.164 Uiso 0.208(11) 1 calc R U P B 2
H34F H 0.2449 0.4927 0.2531 0.164 Uiso 0.208(11) 1 calc R U P B 2
C35 C 0.4416(2) 0.40538(9) 0.4099(2) 0.0642(11) Uani 1 1 d . . . . .
H35A H 0.4491 0.3844 0.4172 0.077 Uiso 1 1 calc R U . . .
H35B H 0.4332 0.4132 0.4547 0.077 Uiso 1 1 calc R U . . .
O6 O 0.58205(16) 0.37261(5) 0.40722(16) 0.0611(7) Uani 1 1 d . . . . .
H6 H 0.5339 0.3664 0.3937 0.092 Uiso 1 1 calc R U . . .
C36 C 0.5808(2) 0.40182(8) 0.4030(2) 0.0568(10) Uani 1 1 d . . . . .
C37 C 0.5183(2) 0.41822(8) 0.4086(2) 0.0567(10) Uani 1 1 d . . . . .
C38 C 0.5262(2) 0.44794(8) 0.4099(2) 0.0601(11) Uani 1 1 d . . . . .
H38 H 0.4835 0.4592 0.4135 0.072 Uiso 1 1 calc R U . . .
C39 C 0.5929(2) 0.46193(8) 0.4062(2) 0.0597(11) Uani 1 1 d . . . C .
C40 C 0.6519(2) 0.44469(8) 0.3981(2) 0.0558(10) Uani 1 1 d . . . . .
H40 H 0.6980 0.4536 0.3944 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6468(2) 0.41490(8) 0.3953(2) 0.0530(10) Uani 1 1 d . . . . .
C42 C 0.6015(3) 0.49432(9) 0.4105(3) 0.0788(12) Uani 1 1 d D U . . .
C43 C 0.5194(6) 0.5094(2) 0.3832(11) 0.118(4) Uani 0.664(18) 1 d D U P C 1
H43A H 0.5280 0.5302 0.3867 0.176 Uiso 0.664(18) 1 calc R U P C 1
H43B H 0.4911 0.5037 0.4158 0.176 Uiso 0.664(18) 1 calc R U P C 1
H43C H 0.4859 0.5041 0.3295 0.176 Uiso 0.664(18) 1 calc R U P C 1
C44 C 0.6513(9) 0.5048(3) 0.3687(9) 0.107(4) Uani 0.664(18) 1 d D U P C 1
H44A H 0.6557 0.5258 0.3725 0.160 Uiso 0.664(18) 1 calc R U P C 1
H44B H 0.6246 0.4992 0.3142 0.160 Uiso 0.664(18) 1 calc R U P C 1
H44C H 0.7063 0.4963 0.3918 0.160 Uiso 0.664(18) 1 calc R U P C 1
C45 C 0.6452(10) 0.50198(17) 0.4980(5) 0.110(4) Uani 0.664(18) 1 d D U P C 1
H45A H 0.6526 0.5228 0.5039 0.164 Uiso 0.664(18) 1 calc R U P C 1
H45B H 0.6989 0.4925 0.5204 0.164 Uiso 0.664(18) 1 calc R U P C 1
H45C H 0.6115 0.4954 0.5248 0.164 Uiso 0.664(18) 1 calc R U P C 1
C43X C 0.5293(13) 0.5063(4) 0.3378(12) 0.106(6) Uani 0.336(18) 1 d D U P C 2
H43D H 0.5323 0.5273 0.3377 0.159 Uiso 0.336(18) 1 calc R U P C 2
H43E H 0.4770 0.5004 0.3387 0.159 Uiso 0.336(18) 1 calc R U P C 2
H43F H 0.5331 0.4988 0.2911 0.159 Uiso 0.336(18) 1 calc R U P C 2
C44X C 0.6800(11) 0.5061(6) 0.4106(17) 0.097(6) Uani 0.336(18) 1 d D U P C 2
H44D H 0.6793 0.5271 0.4135 0.146 Uiso 0.336(18) 1 calc R U P C 2
H44E H 0.6850 0.5003 0.3630 0.146 Uiso 0.336(18) 1 calc R U P C 2
H44F H 0.7267 0.4986 0.4554 0.146 Uiso 0.336(18) 1 calc R U P C 2
C45X C 0.5839(18) 0.5070(4) 0.4764(13) 0.103(7) Uani 0.336(18) 1 d D U P C 2
H45D H 0.5902 0.5279 0.4769 0.155 Uiso 0.336(18) 1 calc R U P C 2
H45E H 0.6226 0.4990 0.5256 0.155 Uiso 0.336(18) 1 calc R U P C 2
H45F H 0.5277 0.5022 0.4689 0.155 Uiso 0.336(18) 1 calc R U P C 2
C46 C 0.7108(2) 0.39817(8) 0.3787(2) 0.0570(10) Uani 1 1 d . . . . .
H46A H 0.7660 0.4022 0.4194 0.068 Uiso 1 1 calc R U . . .
H46B H 0.7001 0.3774 0.3796 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3864(3) 0.35156(7) 0.2380(2) 0.0588(10) Uani 1 1 d . . . . .
H47A H 0.4029 0.3480 0.1948 0.071 Uiso 1 1 calc R U . . .
H47B H 0.3256 0.3514 0.2167 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4191(2) 0.32792(8) 0.2961(3) 0.0535(10) Uani 1 1 d . . . . .
O7 O 0.46023(17) 0.33205(5) 0.36481(18) 0.0626(7) Uani 1 1 d . . . . .
O8 O 0.39850(18) 0.30321(5) 0.26369(17) 0.0682(8) Uani 1 1 d . . . . .
N1 N 0.5400(3) 0.26352(7) 0.3907(2) 0.0747(11) Uani 1 1 d . . . . .
C49 C 0.5678(4) 0.23993(10) 0.4346(3) 0.108(2) Uani 1 1 d . . . . .
H49 H 0.5285 0.2262 0.4346 0.129 Uiso 1 1 calc R U . . .
C50 C 0.6462(4) 0.23448(9) 0.4777(3) 0.106(2) Uani 1 1 d . . . . .
H50 H 0.6609 0.2177 0.5089 0.127 Uiso 1 1 calc R U . . .
C51 C 0.7064(3) 0.25279(9) 0.4777(3) 0.0764(13) Uani 1 1 d . . . . .
C52 C 0.6793(4) 0.27711(11) 0.4329(4) 0.0986(19) Uani 1 1 d . . . . .
H52 H 0.7177 0.2908 0.4306 0.118 Uiso 1 1 calc R U . . .
C53 C 0.5976(4) 0.28133(11) 0.3922(4) 0.0986(18) Uani 1 1 d . . . . .
H53 H 0.5808 0.2984 0.3626 0.118 Uiso 1 1 calc R U . . .
N2 N 0.3594(3) 0.26524(8) 0.3852(3) 0.0930(13) Uani 1 1 d D U . . .
C54 C 0.2825(6) 0.2530(4) 0.3549(6) 0.157(6) Uani 0.726(16) 1 d D U P D 1
H54 H 0.2584 0.2484 0.3015 0.188 Uiso 0.726(16) 1 calc R U P D 1
C55 C 0.2392(6) 0.2471(4) 0.3989(5) 0.155(6) Uani 0.726(16) 1 d D U P D 1
H55 H 0.1861 0.2387 0.3754 0.185 Uiso 0.726(16) 1 calc R U P D 1
C56 C 0.2724(3) 0.25316(10) 0.4762(3) 0.0844(13) Uani 1 1 d D U . . .
C57 C 0.3461(7) 0.2647(4) 0.5034(6) 0.137(5) Uani 0.726(16) 1 d D U P D 1
H57 H 0.3734 0.2686 0.5571 0.165 Uiso 0.726(16) 1 calc R U P D 1
C58 C 0.3836(8) 0.2710(3) 0.4560(6) 0.130(5) Uani 0.726(16) 1 d D U P D 1
H58 H 0.4343 0.2810 0.4789 0.156 Uiso 0.726(16) 1 calc R U P D 1
C54X C 0.2892(9) 0.2733(4) 0.3669(10) 0.077(6) Uiso 0.274(16) 1 d D . P D 2
H54X H 0.2631 0.2838 0.3203 0.093 Uiso 0.274(16) 1 calc R U P D 2
C55X C 0.2467(11) 0.2677(4) 0.4105(10) 0.083(7) Uiso 0.274(16) 1 d D . P D 2
H55X H 0.1924 0.2751 0.3919 0.100 Uiso 0.274(16) 1 calc R U P D 2
C57X C 0.3554(10) 0.2455(6) 0.5007(12) 0.099(6) Uani 0.274(16) 1 d D U P D 2
H57X H 0.3831 0.2360 0.5487 0.119 Uiso 0.274(16) 1 calc R U P D 2
C58X C 0.3966(12) 0.2519(6) 0.4549(11) 0.097(6) Uani 0.274(16) 1 d D U P D 2
H58X H 0.4529 0.2469 0.4726 0.116 Uiso 0.274(16) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1940 1.6718 '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
O8 Zn1 O4 101.29(12) . .
O8 Zn1 N2 111.69(15) . .
O4 Zn1 N2 108.97(16) . .
O8 Zn1 N1 114.32(14) . .
O4 Zn1 N1 113.56(14) . .
N2 Zn1 N1 106.96(19) . .
C1 O1 C23 116.0(3) . .
O1 C1 C2 120.9(4) . .
O1 C1 C6 116.8(3) . .
C2 C1 C6 122.2(3) . .
C1 C2 C3 116.5(4) . .
C1 C2 C22 122.9(3) . 2_655
C3 C2 C22 120.1(4) . 2_655
C4 C3 C2 123.4(4) . .
C3 C4 C5 118.2(4) . .
C3 C4 C7 120.4(4) . .
C5 C4 C7 121.4(4) . .
C4 C5 C6 121.1(4) . .
C1 C6 C5 118.4(4) . .
C1 C6 C11 121.2(3) . .
C5 C6 C11 120.3(4) . .
C10 C7 C8 109.4(6) . .
C10 C7 C9 111.4(5) . .
C8 C7 C9 105.3(5) . .
C10 C7 C4 113.2(4) . .
C8 C7 C4 109.2(4) . .
C9 C7 C4 108.0(5) . .
C13 C11 C6 111.4(4) . .
O2 C12 C17 117.4(3) . .
O2 C12 C13 121.8(4) . .
C17 C12 C13 120.8(3) . .
C14 C13 C12 117.1(4) . .
C14 C13 C11 119.7(4) . .
C12 C13 C11 123.2(3) . .
C15 C14 C13 123.9(4) . .
C14 C15 C16 116.8(4) . .
C14 C15 C18 122.3(4) . .
C16 C15 C18 120.9(4) . .
C15 C16 C17 122.2(4) . .
C12 C17 C16 119.1(4) . .
C12 C17 C22 122.1(3) . .
C16 C17 C22 118.7(4) . .
C19X C18 C21X 118.3(11) . .
C19 C18 C21 109.2(8) . .
C19X C18 C15 111.0(8) . .
C21X C18 C15 112.4(6) . .
C19 C18 C15 112.5(5) . .
C21 C18 C15 107.5(5) . .
C19 C18 C20 110.4(8) . .
C21 C18 C20 105.3(8) . .
C15 C18 C20 111.7(6) . .
C19X C18 C20X 108.0(11) . .
C21X C18 C20X 102.9(10) . .
C15 C18 C20X 102.4(5) . .
C2 C22 C17 111.1(3) 2_655 .
O1 C23 C24 110.8(3) . .
O3 C24 O4 124.1(4) . .
O3 C24 C23 123.2(4) . .
O4 C24 C23 112.7(4) . .
C24 O4 Zn1 112.0(3) . .
C25 O5 C47 116.1(3) . .
O5 C25 C30 116.2(3) . .
O5 C25 C26 122.2(3) . .
C30 C25 C26 121.6(3) . .
C25 C26 C27 116.8(4) . .
C25 C26 C46 122.3(3) . 2_655
C27 C26 C46 120.4(3) . 2_655
C28 C27 C26 124.0(4) . .
C27 C28 C29 116.8(4) . .
C27 C28 C31 122.0(4) . .
C29 C28 C31 120.9(4) . .
C28 C29 C30 122.7(4) . .
C25 C30 C29 117.8(4) . .
C25 C30 C35 121.1(3) . .
C29 C30 C35 120.9(4) . .
C33 C31 C34 109.3(6) . .
C33X C31 C28 108.4(15) . .
C33 C31 C28 112.9(5) . .
C34 C31 C28 109.0(4) . .
C33 C31 C32 109.1(6) . .
C34 C31 C32 108.6(6) . .
C28 C31 C32 107.8(5) . .
C33X C31 C32X 115.2(15) . .
C28 C31 C32X 114.6(11) . .
C33X C31 C34X 114.4(16) . .
C28 C31 C34X 103.8(12) . .
C32X C31 C34X 99.8(16) . .
C30 C35 C37 113.3(3) . .
O6 C36 C41 116.8(3) . .
O6 C36 C37 122.6(4) . .
C41 C36 C37 120.5(4) . .
C36 C37 C38 118.0(4) . .
C36 C37 C35 123.1(4) . .
C38 C37 C35 118.8(4) . .
C39 C38 C37 123.5(4) . .
C40 C39 C38 116.2(4) . .
C40 C39 C42 121.4(4) . .
C38 C39 C42 122.5(4) . .
C39 C40 C41 123.0(4) . .
C36 C41 C40 118.6(4) . .
C36 C41 C46 122.6(3) . .
C40 C41 C46 118.7(4) . .
C44 C42 C43 111.6(8) . .
C44 C42 C39 111.5(6) . .
C44X C42 C39 116.0(11) . .
C43 C42 C39 112.4(6) . .
C44X C42 C45X 111.1(12) . .
C39 C42 C45X 112.3(8) . .
C44X C42 C43X 107.7(12) . .
C39 C42 C43X 106.3(8) . .
C45X C42 C43X 102.3(12) . .
C44 C42 C45 110.1(7) . .
C43 C42 C45 104.5(8) . .
C39 C42 C45 106.3(4) . .
C26 C46 C41 110.6(3) 2_655 .
O5 C47 C48 112.3(3) . .
O7 C48 O8 125.5(3) . .
O7 C48 C47 123.5(3) . .
O8 C48 C47 111.0(4) . .
C48 O8 Zn1 122.4(3) . .
C53 N1 C49 114.6(5) . .
C53 N1 Zn1 122.9(3) . .
C49 N1 Zn1 122.1(4) . .
C50 C49 N1 124.6(5) . .
C49 C50 C51 120.7(4) . .
C50 C51 C52 115.6(5) . .
C50 C51 C51 122.6(5) . 7_656
C52 C51 C51 121.8(6) . 7_656
C53 C52 C51 119.7(5) . .
N1 C53 C52 124.7(4) . .
C54X N2 C58X 117.1(11) . .
C58 N2 C54 112.5(7) . .
C54X N2 Zn1 125.4(8) . .
C58 N2 Zn1 127.4(6) . .
C58X N2 Zn1 117.4(8) . .
C54 N2 Zn1 119.8(5) . .
C55 C54 N2 122.8(8) . .
C56 C55 C54 120.2(9) . .
C57 C56 C55 115.4(7) . .
C55X C56 C57X 110.7(11) . .
C57 C56 C56 123.5(7) . 7_556
C55X C56 C56 128.2(9) . 7_556
C55 C56 C56 121.0(7) . 7_556
C57X C56 C56 120.9(9) . 7_556
C56 C57 C58 121.0(8) . .
N2 C58 C57 127.8(8) . .
N2 C54X C55X 122.3(14) . .
C56 C55X C54X 127.4(14) . .
C58X C57X C56 119.9(14) . .
N2 C58X C57X 122.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 1.893(3) .
Zn1 O4 1.951(3) .
Zn1 N2 1.970(5) .
Zn1 N1 1.987(4) .
O1 C1 1.385(4) .
O1 C23 1.431(4) .
C1 C2 1.385(6) .
C1 C6 1.389(6) .
C2 C3 1.398(6) .
C2 C22 1.501(6) 2_655
C3 C4 1.368(6) .
C4 C5 1.385(6) .
C4 C7 1.529(6) .
C5 C6 1.394(6) .
C6 C11 1.508(6) .
C7 C10 1.497(8) .
C7 C8 1.516(8) .
C7 C9 1.528(9) .
C11 C13 1.503(6) .
O2 C12 1.366(4) .
C12 C17 1.375(6) .
C12 C13 1.401(6) .
C13 C14 1.389(6) .
C14 C15 1.370(6) .
C15 C16 1.382(6) .
C15 C18 1.539(6) .
C16 C17 1.390(5) .
C17 C22 1.506(6) .
C18 C19X 1.478(12) .
C18 C21X 1.486(11) .
C18 C19 1.519(9) .
C18 C21 1.530(9) .
C18 C20 1.544(13) .
C18 C20X 1.610(13) .
C22 C2 1.501(6) 2_655
C23 C24 1.497(6) .
C24 O3 1.224(5) .
C24 O4 1.287(5) .
O5 C25 1.387(4) .
O5 C47 1.423(4) .
C25 C30 1.388(5) .
C25 C26 1.388(5) .
C26 C27 1.392(5) .
C26 C46 1.509(6) 2_655
C27 C28 1.368(6) .
C28 C29 1.376(6) .
C28 C31 1.540(6) .
C29 C30 1.393(6) .
C30 C35 1.499(6) .
C31 C33X 1.475(17) .
C31 C33 1.506(9) .
C31 C34 1.511(8) .
C31 C32 1.575(9) .
C31 C32X 1.577(15) .
C31 C34X 1.584(15) .
C35 C37 1.503(6) .
O6 C36 1.363(5) .
C36 C41 1.386(6) .
C36 C37 1.390(6) .
C37 C38 1.391(6) .
C38 C39 1.384(6) .
C39 C40 1.381(6) .
C39 C42 1.516(6) .
C40 C41 1.391(5) .
C41 C46 1.516(6) .
C42 C44 1.493(10) .
C42 C44X 1.502(15) .
C42 C43 1.513(9) .
C42 C45X 1.525(13) .
C42 C43X 1.557(13) .
C42 C45 1.559(9) .
C46 C26 1.509(6) 2_655
C47 C48 1.498(5) .
C48 O7 1.221(5) .
C48 O8 1.286(5) .
N1 C53 1.311(7) .
N1 C49 1.345(6) .
C49 C50 1.325(8) .
C50 C51 1.371(8) .
C51 C52 1.380(6) .
C51 C51 1.457(10) 7_656
C52 C53 1.358(8) .
N2 C54X 1.214(13) .
N2 C58 1.260(9) .
N2 C58X 1.363(14) .
N2 C54 1.376(10) .
C54 C55 1.374(11) .
C55 C56 1.368(9) .
C56 C57 1.315(9) .
C56 C55X 1.326(13) .
C56 C57X 1.405(14) .
C56 C56 1.456(10) 7_556
C57 C58 1.353(11) .
C54X C55X 1.355(15) .
C57X C58X 1.379(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O3 0.84 1.90 2.659(4) 149.6
O6 H6 O7 0.84 2.00 2.741(4) 146.4
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
C23 O1 C1 C2 64.6(5) . .
C23 O1 C1 C6 -119.8(4) . .
O1 C1 C2 C3 -178.8(3) . .
C6 C1 C2 C3 5.8(6) . .
O1 C1 C2 C22 9.1(6) . 2_655
C6 C1 C2 C22 -166.3(4) . 2_655
C1 C2 C3 C4 -3.1(6) . .
C22 C2 C3 C4 169.3(4) 2_655 .
C2 C3 C4 C5 -1.0(7) . .
C2 C3 C4 C7 -178.5(4) . .
C3 C4 C5 C6 2.6(7) . .
C7 C4 C5 C6 -179.9(4) . .
O1 C1 C6 C5 -179.9(4) . .
C2 C1 C6 C5 -4.4(6) . .
O1 C1 C6 C11 -3.9(6) . .
C2 C1 C6 C11 171.6(4) . .
C4 C5 C6 C1 0.0(7) . .
C4 C5 C6 C11 -176.1(4) . .
C3 C4 C7 C10 177.5(6) . .
C5 C4 C7 C10 0.0(8) . .
C3 C4 C7 C8 -60.3(7) . .
C5 C4 C7 C8 122.2(5) . .
C3 C4 C7 C9 53.7(6) . .
C5 C4 C7 C9 -123.8(5) . .
C1 C6 C11 C13 -73.1(5) . .
C5 C6 C11 C13 102.8(5) . .
O2 C12 C13 C14 -175.7(4) . .
C17 C12 C13 C14 2.9(6) . .
O2 C12 C13 C11 5.9(6) . .
C17 C12 C13 C11 -175.5(4) . .
C6 C11 C13 C14 -66.4(5) . .
C6 C11 C13 C12 112.0(4) . .
C12 C13 C14 C15 -0.3(6) . .
C11 C13 C14 C15 178.1(4) . .
C13 C14 C15 C16 -1.7(6) . .
C13 C14 C15 C18 178.8(4) . .
C14 C15 C16 C17 1.3(6) . .
C18 C15 C16 C17 -179.2(4) . .
O2 C12 C17 C16 175.4(3) . .
C13 C12 C17 C16 -3.3(6) . .
O2 C12 C17 C22 -8.3(5) . .
C13 C12 C17 C22 173.0(4) . .
C15 C16 C17 C12 1.1(6) . .
C15 C16 C17 C22 -175.4(4) . .
C14 C15 C18 C19X -26.9(13) . .
C16 C15 C18 C19X 153.7(12) . .
C14 C15 C18 C21X -162.0(10) . .
C16 C15 C18 C21X 18.6(11) . .
C14 C15 C18 C19 13.5(9) . .
C16 C15 C18 C19 -165.9(8) . .
C14 C15 C18 C21 -106.8(7) . .
C16 C15 C18 C21 73.8(8) . .
C14 C15 C18 C20 138.2(9) . .
C16 C15 C18 C20 -41.2(9) . .
C14 C15 C18 C20X 88.2(8) . .
C16 C15 C18 C20X -91.2(8) . .
C12 C17 C22 C2 -111.9(4) . 2_655
C16 C17 C22 C2 64.4(4) . 2_655
C1 O1 C23 C24 118.8(4) . .
O1 C23 C24 O3 -8.9(6) . .
O1 C23 C24 O4 171.5(3) . .
O3 C24 O4 Zn1 8.3(5) . .
C23 C24 O4 Zn1 -172.0(3) . .
C47 O5 C25 C30 126.5(3) . .
C47 O5 C25 C26 -55.9(4) . .
O5 C25 C26 C27 177.1(3) . .
C30 C25 C26 C27 -5.4(5) . .
O5 C25 C26 C46 -11.5(5) . 2_655
C30 C25 C26 C46 166.0(3) . 2_655
C25 C26 C27 C28 2.7(6) . .
C46 C26 C27 C28 -168.9(4) 2_655 .
C26 C27 C28 C29 1.7(6) . .
C26 C27 C28 C31 176.6(4) . .
C27 C28 C29 C30 -3.8(7) . .
C31 C28 C29 C30 -178.7(4) . .
O5 C25 C30 C29 -178.8(3) . .
C26 C25 C30 C29 3.5(6) . .
O5 C25 C30 C35 5.1(5) . .
C26 C25 C30 C35 -172.6(4) . .
C28 C29 C30 C25 1.3(6) . .
C28 C29 C30 C35 177.4(4) . .
C27 C28 C31 C33X 57.4(16) . .
C29 C28 C31 C33X -128.0(15) . .
C27 C28 C31 C33 17.9(8) . .
C29 C28 C31 C33 -167.5(6) . .
C27 C28 C31 C34 -103.8(6) . .
C29 C28 C31 C34 70.8(7) . .
C27 C28 C31 C32 138.5(6) . .
C29 C28 C31 C32 -46.9(7) . .
C27 C28 C31 C32X -172.4(16) . .
C29 C28 C31 C32X 2.2(17) . .
C27 C28 C31 C34X -64.6(16) . .
C29 C28 C31 C34X 110.0(15) . .
C25 C30 C35 C37 68.8(5) . .
C29 C30 C35 C37 -107.2(5) . .
O6 C36 C37 C38 174.9(3) . .
C41 C36 C37 C38 -2.9(5) . .
O6 C36 C37 C35 -7.9(6) . .
C41 C36 C37 C35 174.3(3) . .
C30 C35 C37 C36 -109.7(4) . .
C30 C35 C37 C38 67.5(5) . .
C36 C37 C38 C39 -0.3(6) . .
C35 C37 C38 C39 -177.7(4) . .
C37 C38 C39 C40 2.3(6) . .
C37 C38 C39 C42 -177.8(4) . .
C38 C39 C40 C41 -1.2(6) . .
C42 C39 C40 C41 178.9(4) . .
O6 C36 C41 C40 -174.0(3) . .
C37 C36 C41 C40 4.0(5) . .
O6 C36 C41 C46 10.1(5) . .
C37 C36 C41 C46 -172.0(3) . .
C39 C40 C41 C36 -1.9(6) . .
C39 C40 C41 C46 174.3(3) . .
C40 C39 C42 C44 27.7(9) . .
C38 C39 C42 C44 -152.2(8) . .
C40 C39 C42 C44X -3.7(14) . .
C38 C39 C42 C44X 176.3(13) . .
C40 C39 C42 C43 154.0(9) . .
C38 C39 C42 C43 -26.0(10) . .
C40 C39 C42 C45X -133.0(13) . .
C38 C39 C42 C45X 47.1(14) . .
C40 C39 C42 C43X 115.9(13) . .
C38 C39 C42 C43X -64.0(13) . .
C40 C39 C42 C45 -92.2(8) . .
C38 C39 C42 C45 87.8(8) . .
C36 C41 C46 C26 115.6(4) . 2_655
C40 C41 C46 C26 -60.4(4) . 2_655
C25 O5 C47 C48 -119.4(4) . .
O5 C47 C48 O7 5.9(6) . .
O5 C47 C48 O8 -173.7(3) . .
O7 C48 O8 Zn1 5.3(6) . .
C47 C48 O8 Zn1 -175.1(3) . .
O4 Zn1 O8 C48 -176.6(3) . .
N2 Zn1 O8 C48 67.6(3) . .
N1 Zn1 O8 C48 -54.0(3) . .
C53 N1 C49 C50 1.2(9) . .
Zn1 N1 C49 C50 174.7(5) . .
N1 C49 C50 C51 -2.8(10) . .
C49 C50 C51 C52 2.4(9) . .
C49 C50 C51 C51 -178.0(6) . 7_656
C50 C51 C52 C53 -0.6(8) . .
C51 C51 C52 C53 179.8(6) 7_656 .
C49 N1 C53 C52 0.7(9) . .
Zn1 N1 C53 C52 -172.8(5) . .
C51 C52 C53 N1 -1.0(10) . .
C54X N2 C54 C55 -75.9(14) . .
C58 N2 C54 C55 -1.7(13) . .
C58X N2 C54 C55 40.1(14) . .
Zn1 N2 C54 C55 172.6(8) . .
N2 C54 C55 C56 -0.6(15) . .
C54 C55 C56 C57 0.0(16) . .
C54 C55 C56 C55X 66.1(13) . .
C54 C55 C56 C57X -39.7(15) . .
C54 C55 C56 C56 -179.5(8) . 7_556
C55X C56 C57 C58 -35.8(15) . .
C55 C56 C57 C58 2.8(17) . .
C57X C56 C57 C58 83.0(16) . .
C56 C56 C57 C58 -177.7(10) 7_556 .
C54X N2 C58 C57 46.7(16) . .
C58X N2 C58 C57 -78.7(16) . .
C54 N2 C58 C57 5.0(18) . .
Zn1 N2 C58 C57 -168.8(11) . .
C56 C57 C58 N2 -6(2) . .
C58 N2 C54X C55X -41.3(12) . .
C58X N2 C54X C55X -4.5(17) . .
C54 N2 C54X C55X 75.4(14) . .
Zn1 N2 C54X C55X 173.2(9) . .
C57 C56 C55X C54X 41.2(16) . .
C55 C56 C55X C54X -83.1(16) . .
C57X C56 C55X C54X 5(2) . .
C56 C56 C55X C54X -179.7(10) 7_556 .
N2 C54X C55X C56 -1(2) . .
C57 C56 C57X C58X -73(2) . .
C55X C56 C57X C58X -4(3) . .
C55 C56 C57X C58X 41(2) . .
C56 C56 C57X C58X -179.5(16) 7_556 .
C54X N2 C58X C57X 5(3) . .
C58 N2 C58X C57X 71(2) . .
C54 N2 C58X C57X -39(2) . .
Zn1 N2 C58X C57X -172.6(17) . .
C56 C57X C58X N2 -1(3) . .
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 0.000 0.066 0.750 10 0 ' '
2 -0.036 0.250 0.214 2458 497 ' '
3 0.000 0.393 0.750 10 0 ' '
4 -0.157 0.750 0.593 2458 497 ' '
5 0.000 0.607 0.250 10 0 ' '
6 0.000 0.934 0.250 10 0 ' '
7 0.500 0.434 0.250 10 0 ' '
8 0.500 0.566 0.750 10 0 ' '
9 0.500 0.107 0.250 10 0 ' '
10 0.500 0.893 0.750 10 0 ' '
