#------------------------------------------------------------------------------
#$Date: 2017-09-12 06:04:37 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/41/7044172.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_7044172
loop_
_publ_author_name
'He, Yan-ping'
'Yuan, Lv-Bing'
'Zhang, Jian'
_publ_section_title
;
 Polycatenation tuned microporosity of two
 metal--tris(4'-carboxybiphenyl)amine frameworks with multilayer
 structures
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02976D
_journal_year                    2017
_chemical_formula_sum            'C127 H86 K2 N7 O18 Zn3'
_chemical_formula_weight         2272.40
_chemical_name_systematic
;
 ?
;
_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-2014
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.212(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6847(10)
_cell_length_b                   36.8675(17)
_cell_length_c                   27.338(2)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7890
_cell_measurement_theta_min      2.5090
_cell_volume                     21632(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.508
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_Laue_measured_fraction_full 0.508
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22383
_diffrn_reflns_point_group_measured_fraction_full 0.508
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.998
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4675
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;

;
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     1514
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4093
_reflns_number_total             9945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02976d2.cif
_cod_data_source_block           FIR-37
_cod_database_code               7044172
_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.
;
_shelxl_version_number           2014-3
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
Zn1 Zn 0.5000 0.21579(5) 0.2500 0.1171(9) Uani 1 2 d S T P
Zn2 Zn 0.45526(5) 0.25155(3) 0.48042(5) 0.0720(5) Uani 1 1 d . . .
K1 K 0.48836(12) 0.27286(7) 0.35828(10) 0.1109(10) Uani 1 1 d . . .
O1 O 0.3752(3) 0.27464(19) 0.4673(3) 0.106(3) Uani 1 1 d . . .
O2 O 0.3960(4) 0.3009(2) 0.4007(3) 0.134(3) Uani 1 1 d . . .
O3 O -0.4732(3) 0.27714(14) 0.4594(2) 0.075(2) Uani 1 1 d . . .
O4 O -0.4055(3) 0.2380(2) 0.4962(4) 0.137(4) Uani 1 1 d . . .
O5 O -0.0297(4) 0.70488(18) 0.3935(3) 0.126(3) Uani 1 1 d . . .
O6 O -0.0531(3) 0.69987(15) 0.4691(3) 0.090(2) Uani 1 1 d . . .
N1 N -0.0538(3) 0.41552(17) 0.4081(3) 0.064(2) Uani 1 1 d . . .
N2 N 0.0000 0.3805(3) 0.2500 0.076(3) Uani 1 2 d S T P
N3 N 0.4741(5) 0.2516(2) 0.5564(4) 0.094(3) Uani 1 1 d . . .
N4 N 0.5305(5) 0.2374(2) 0.5760(5) 0.108(4) Uani 1 1 d . . .
C1 C -0.2657(4) 0.3329(2) 0.4417(4) 0.0751(17) Uani 1 1 d . U .
O7 O 0.4305(3) 0.24210(17) 0.2725(3) 0.091(2) Uani 1 1 d . . .
O8 O 0.4230(3) 0.25089(19) 0.1951(3) 0.106(2) Uani 1 1 d . . .
C2 C -0.0592(5) 0.5706(2) 0.4146(4) 0.0778(18) Uani 1 1 d . U .
C3 C -0.1067(4) 0.3959(2) 0.4188(4) 0.0692(16) Uani 1 1 d . U .
C4 C 0.0050(4) 0.3991(2) 0.4070(4) 0.0684(16) Uani 1 1 d . U .
C5 C 0.1155(4) 0.4019(2) 0.4137(4) 0.0769(18) Uani 1 1 d . U .
H5A H 0.1517 0.4157 0.4166 0.092 Uiso 1 1 calc R U .
C6 C 0.0595(4) 0.4199(2) 0.4141(3) 0.0704(16) Uani 1 1 d . U .
H6A H 0.0583 0.4449 0.4190 0.085 Uiso 1 1 calc R U .
C7 C 0.1209(4) 0.3656(2) 0.4094(4) 0.0703(17) Uani 1 1 d . U .
C8 C 0.1821(4) 0.3482(2) 0.4145(4) 0.0737(17) Uani 1 1 d . U .
C9 C -0.1648(4) 0.4050(2) 0.3962(4) 0.0703(17) Uani 1 1 d . U .
H9A H -0.1699 0.4249 0.3751 0.084 Uiso 1 1 calc R U .
C10 C -0.2117(4) 0.3556(2) 0.4347(4) 0.0752(17) Uani 1 1 d . U .
C11 C -0.3666(4) 0.2889(2) 0.4576(4) 0.081(2) Uani 1 1 d . U .
C12 C -0.0595(4) 0.5306(2) 0.4119(4) 0.0735(18) Uani 1 1 d . U .
C13 C 0.5920(7) 0.2254(4) 0.6583(5) 0.167(5) Uani 1 1 d . U .
H13A H 0.6209 0.2163 0.6377 0.251 Uiso 1 1 calc R U .
H13B H 0.6107 0.2451 0.6781 0.251 Uiso 1 1 calc R U .
H13C H 0.5814 0.2063 0.6795 0.251 Uiso 1 1 calc R U .
C14 C 0.4026(5) 0.2552(3) 0.2330(6) 0.089(2) Uani 1 1 d . U .
C15 C -0.2586(4) 0.2952(2) 0.4524(4) 0.0856(19) Uani 1 1 d . U .
H15A H -0.2190 0.2850 0.4550 0.103 Uiso 1 1 calc R U .
C16 C 0.3613(5) 0.2939(3) 0.4321(6) 0.086(2) Uani 1 1 d . U .
C17 C -0.0419(5) 0.6867(3) 0.4266(5) 0.086(2) Uani 1 1 d . U .
C18 C -0.0575(4) 0.4546(2) 0.4102(4) 0.0692(16) Uani 1 1 d . U .
C19 C -0.2162(4) 0.3851(2) 0.4045(4) 0.0753(18) Uani 1 1 d . U .
H19A H -0.2553 0.3921 0.3888 0.090 Uiso 1 1 calc R U .
C20 C -0.3256(4) 0.3442(2) 0.4352(4) 0.0816(19) Uani 1 1 d . U .
H20A H -0.3333 0.3683 0.4262 0.098 Uiso 1 1 calc R U .
C21 C 0.0677(4) 0.3465(2) 0.4013(4) 0.0740(18) Uani 1 1 d . U .
H21A H 0.0700 0.3215 0.3973 0.089 Uiso 1 1 calc R U .
C22 C -0.3075(4) 0.2733(3) 0.4588(4) 0.085(2) Uani 1 1 d . U .
H22A H -0.3017 0.2485 0.4640 0.102 Uiso 1 1 calc R U .
C23 C -0.0656(5) 0.6270(2) 0.4607(4) 0.088(2) Uani 1 1 d . U .
H23A H -0.0731 0.6381 0.4898 0.105 Uiso 1 1 calc R U .
C24 C 0.3000(4) 0.3134(3) 0.4230(4) 0.080(2) Uani 1 1 d . U .
C25 C -0.3758(4) 0.3228(2) 0.4410(4) 0.081(2) Uani 1 1 d . U .
H25A H -0.4160 0.3319 0.4335 0.097 Uiso 1 1 calc R U .
C26 C -0.1012(4) 0.3675(2) 0.4518(4) 0.0749(18) Uani 1 1 d . U .
H26A H -0.0626 0.3625 0.4699 0.090 Uiso 1 1 calc R U .
C27 C -0.0496(5) 0.6470(2) 0.4243(4) 0.081(2) Uani 1 1 d . U .
C28 C -0.0715(5) 0.5889(2) 0.4557(4) 0.0859(19) Uani 1 1 d . U .
H28A H -0.0842 0.5757 0.4815 0.103 Uiso 1 1 calc R U .
C29 C 0.2293(4) 0.3598(3) 0.3913(4) 0.0860(19) Uani 1 1 d . U .
H29A H 0.2233 0.3804 0.3716 0.103 Uiso 1 1 calc R U .
C30 C 0.1967(4) 0.3180(3) 0.4436(4) 0.0850(18) Uani 1 1 d . U .
H30A H 0.1657 0.3084 0.4599 0.102 Uiso 1 1 calc R U .
O9 O -0.0384(6) 0.6673(2) 0.2187(4) 0.196(5) Uani 1 1 d . . .
C31 C -0.0391(5) 0.5918(2) 0.3803(4) 0.0919(19) Uani 1 1 d . U .
H31A H -0.0257 0.5808 0.3531 0.110 Uiso 1 1 calc R U .
C32 C -0.0505(4) 0.4741(2) 0.3713(4) 0.0796(16) Uani 1 1 d . U .
H32A H -0.0446 0.4620 0.3425 0.096 Uiso 1 1 calc R U .
C33 C -0.4199(5) 0.2656(3) 0.4724(4) 0.083(2) Uani 1 1 d . U .
C34 C -0.0676(5) 0.5105(2) 0.4525(4) 0.0853(19) Uani 1 1 d . U .
H34A H -0.0730 0.5221 0.4818 0.102 Uiso 1 1 calc R U .
C35 C 0.2885(5) 0.3417(3) 0.3956(4) 0.091(2) Uani 1 1 d . U .
H35A H 0.3192 0.3507 0.3783 0.109 Uiso 1 1 calc R U .
C36 C -0.1513(4) 0.3464(2) 0.4584(4) 0.0785(19) Uani 1 1 d . U .
H36A H -0.1457 0.3259 0.4785 0.094 Uiso 1 1 calc R U .
C37 C -0.0515(4) 0.5128(2) 0.3707(4) 0.0831(18) Uani 1 1 d . U .
H37A H -0.0466 0.5254 0.3420 0.100 Uiso 1 1 calc R U .
C38 C -0.0677(4) 0.4728(2) 0.4502(4) 0.0795(17) Uani 1 1 d . U .
H38A H -0.0752 0.4598 0.4778 0.095 Uiso 1 1 calc R U .
C39 C 0.3770(7) 0.2748(3) 0.5873(5) 0.144(4) Uani 1 1 d . U .
H39A H 0.3638 0.2784 0.6190 0.217 Uiso 1 1 calc R U .
H39B H 0.3763 0.2976 0.5701 0.217 Uiso 1 1 calc R U .
H39C H 0.3493 0.2581 0.5683 0.217 Uiso 1 1 calc R U .
C40 C 0.4416(8) 0.2598(3) 0.5941(7) 0.120(3) Uani 1 1 d . U .
C41 C 0.4824(7) 0.2529(3) 0.6375(6) 0.134(4) Uani 1 1 d . U .
H41A H 0.4744 0.2577 0.6694 0.161 Uiso 1 1 calc R U .
C42 C -0.0372(5) 0.6310(3) 0.3834(4) 0.093(2) Uani 1 1 d . U .
H42A H -0.0273 0.6447 0.3571 0.112 Uiso 1 1 calc R U .
C43 C 0.5333(8) 0.2387(4) 0.6261(7) 0.129(4) Uani 1 1 d . U .
C44 C 0.0102(4) 0.3623(2) 0.3986(3) 0.0717(17) Uani 1 1 d . U .
H44A H -0.0255 0.3483 0.3912 0.086 Uiso 1 1 calc R U .
C45 C 0.1514(4) 0.3576(3) 0.2150(4) 0.0791(19) Uani 1 1 d . U .
H45A H 0.1779 0.3668 0.1941 0.095 Uiso 1 1 calc R U .
C46 C 0.0976(4) 0.3732(3) 0.2180(4) 0.0769(19) Uani 1 1 d . U .
H46A H 0.0872 0.3935 0.1983 0.092 Uiso 1 1 calc R U .
C47 C 0.0576(4) 0.3625(3) 0.2465(4) 0.0732(19) Uani 1 1 d . U .
C48 C 0.1266(4) 0.3130(3) 0.2731(4) 0.0785(19) Uani 1 1 d . U .
H48A H 0.1356 0.2917 0.2908 0.094 Uiso 1 1 calc R U .
C49 C 0.1679(4) 0.3268(3) 0.2440(4) 0.0754(17) Uani 1 1 d . U .
C50 C 0.2298(4) 0.3087(3) 0.2414(4) 0.0844(18) Uani 1 1 d . U .
C51 C 0.2524(4) 0.3051(3) 0.1971(4) 0.0850(19) Uani 1 1 d . U .
H51A H 0.2285 0.3132 0.1682 0.102 Uiso 1 1 calc R U .
C52 C 0.3422(4) 0.2738(3) 0.2353(5) 0.083(2) Uani 1 1 d . U .
C53 C 0.3101(4) 0.2895(3) 0.1946(4) 0.087(2) Uani 1 1 d . U .
H53A H 0.3268 0.2899 0.1651 0.104 Uiso 1 1 calc R U .
C54 C 0.2623(4) 0.2929(3) 0.2828(4) 0.0869(18) Uani 1 1 d . U .
H54A H 0.2457 0.2931 0.3123 0.104 Uiso 1 1 calc R U .
C55 C 0.0727(4) 0.3310(2) 0.2755(4) 0.0765(18) Uani 1 1 d . U .
H55A H 0.0455 0.3227 0.2963 0.092 Uiso 1 1 calc R U .
C56 C 0.3203(4) 0.2764(3) 0.2808(4) 0.088(2) Uani 1 1 d . U .
H56A H 0.3437 0.2674 0.3094 0.106 Uiso 1 1 calc R U .
C57 C 0.0466(5) 0.4372(2) 0.2767(4) 0.084(2) Uani 1 1 d . U .
H57A H 0.0792 0.4248 0.2954 0.101 Uiso 1 1 calc R U .
C58 C 0.0460(5) 0.4751(2) 0.2763(4) 0.087(2) Uani 1 1 d . U .
H58A H 0.0784 0.4876 0.2950 0.105 Uiso 1 1 calc R U .
C59 C 0.0000 0.4939(4) 0.2500 0.086(2) Uani 1 2 d S TU P
C60 C 0.0000 0.5320(4) 0.2500 0.098(2) Uani 1 2 d DS TU P
C61 C 0.2533(4) 0.3014(2) 0.4504(4) 0.086(2) Uani 1 1 d . U .
H61A H 0.2611 0.2824 0.4727 0.103 Uiso 1 1 calc R U .
C62 C 0.0000 0.4184(4) 0.2500 0.076(2) Uani 1 2 d S TU P
C63 C 0.0486(5) 0.5530(3) 0.2678(4) 0.109(2) Uani 1 1 d D U .
H63A H 0.0848 0.5411 0.2813 0.131 Uiso 1 1 calc R U .
C64 C 0.0000 0.6093(4) 0.2500 0.114(3) Uani 1 2 d S TU P
C65 C 0.0000 0.6554(6) 0.2500 0.126(4) Uani 1 2 d S TU P
C66 C 0.0506(6) 0.5924(3) 0.2681(4) 0.119(3) Uani 1 1 d . U .
H66A H 0.0866 0.6050 0.2806 0.142 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O7 Zn1 O7 120.8(4) 2_655 .
O7 Zn1 O9 124.8(4) 2_655 3_545
O7 Zn1 O9 105.7(4) . 3_545
O7 Zn1 O9 105.7(4) 2_655 4_545
O7 Zn1 O9 124.8(4) . 4_545
O9 Zn1 O9 63.4(6) 3_545 4_545
O7 Zn1 C65 119.61(19) 2_655 3_545
O7 Zn1 C65 119.61(19) . 3_545
O9 Zn1 C65 31.7(3) 3_545 3_545
O9 Zn1 C65 31.7(3) 4_545 3_545
O7 Zn1 O8 56.2(3) 2_655 2_655
O7 Zn1 O8 91.9(3) . 2_655
O9 Zn1 O8 153.4(3) 3_545 2_655
O9 Zn1 O8 90.2(3) 4_545 2_655
C65 Zn1 O8 121.88(18) 3_545 2_655
O7 Zn1 O8 91.9(3) 2_655 .
O7 Zn1 O8 56.2(3) . .
O9 Zn1 O8 90.2(3) 3_545 .
O9 Zn1 O8 153.4(3) 4_545 .
C65 Zn1 O8 121.88(18) 3_545 .
O8 Zn1 O8 116.2(4) 2_655 .
O7 Zn1 C14 108.3(3) 2_655 .
O7 Zn1 C14 28.7(4) . .
O9 Zn1 C14 98.0(4) 3_545 .
O9 Zn1 C14 145.9(4) 4_545 .
C65 Zn1 C14 124.7(3) 3_545 .
O8 Zn1 C14 106.6(3) 2_655 .
O8 Zn1 C14 27.5(3) . .
O7 Zn1 C14 28.7(4) 2_655 2_655
O7 Zn1 C14 108.3(3) . 2_655
O9 Zn1 C14 145.9(4) 3_545 2_655
O9 Zn1 C14 98.0(4) 4_545 2_655
C65 Zn1 C14 124.7(3) 3_545 2_655
O8 Zn1 C14 27.5(3) 2_655 2_655
O8 Zn1 C14 106.6(3) . 2_655
C14 Zn1 C14 110.6(5) . 2_655
O7 Zn1 K1 47.2(2) 2_655 2_655
O7 Zn1 K1 96.5(2) . 2_655
O9 Zn1 K1 103.2(3) 3_545 2_655
O9 Zn1 K1 138.3(3) 4_545 2_655
C65 Zn1 K1 124.98(5) 3_545 2_655
O8 Zn1 K1 94.1(2) 2_655 2_655
O8 Zn1 K1 47.3(2) . 2_655
C14 Zn1 K1 71.2(3) . 2_655
C14 Zn1 K1 70.8(3) 2_655 2_655
O7 Zn1 K1 96.5(2) 2_655 .
O7 Zn1 K1 47.2(2) . .
O9 Zn1 K1 138.3(3) 3_545 .
O9 Zn1 K1 103.2(3) 4_545 .
C65 Zn1 K1 124.98(5) 3_545 .
O8 Zn1 K1 47.3(2) 2_655 .
O8 Zn1 K1 94.1(2) . .
C14 Zn1 K1 70.8(3) . .
C14 Zn1 K1 71.2(3) 2_655 .
K1 Zn1 K1 110.04(9) 2_655 .
O1 Zn2 O6 110.2(3) . 3_545
O1 Zn2 O3 117.5(3) . 1_655
O6 Zn2 O3 119.0(3) 3_545 1_655
O1 Zn2 N3 103.4(4) . .
O6 Zn2 N3 99.3(3) 3_545 .
O3 Zn2 N3 104.0(3) 1_655 .
O1 Zn2 K1 91.4(3) . .
O6 Zn2 K1 95.4(3) 3_545 .
O3 Zn2 K1 49.9(2) 1_655 .
N3 Zn2 K1 153.9(3) . .
O2 K1 O8 172.1(3) . 2_655
O2 K1 O5 92.7(3) . 3_545
O8 K1 O5 93.7(3) 2_655 3_545
O2 K1 O7 104.6(2) . .
O8 K1 O7 71.8(2) 2_655 .
O5 K1 O7 81.4(2) 3_545 .
O2 K1 O3 71.5(2) . 1_655
O8 K1 O3 114.8(2) 2_655 1_655
O5 K1 O3 74.9(2) 3_545 1_655
O7 K1 O3 155.7(2) . 1_655
O2 K1 Zn2 54.47(19) . .
O8 K1 Zn2 133.4(2) 2_655 .
O5 K1 Zn2 54.26(19) 3_545 .
O7 K1 Zn2 125.14(17) . .
O3 K1 Zn2 32.88(12) 1_655 .
O2 K1 Zn1 135.7(2) . .
O8 K1 Zn1 41.88(15) 2_655 .
O5 K1 Zn1 77.76(19) 3_545 .
O7 K1 Zn1 31.65(13) . .
O3 K1 Zn1 142.23(14) 1_655 .
Zn2 K1 Zn1 131.97(8) . .
C16 O1 Zn2 121.9(9) . .
C16 O2 K1 141.7(8) . .
C33 O3 Zn2 119.6(6) . 1_455
C33 O3 K1 113.7(7) . 1_455
Zn2 O3 K1 97.2(2) 1_455 1_455
C17 O5 K1 147.7(8) . 3_455
C17 O6 Zn2 118.7(7) . 3_455
C4 N1 C3 123.0(7) . .
C4 N1 C18 118.7(7) . .
C3 N1 C18 116.6(7) . .
C62 N2 C47 117.8(5) . 2
C62 N2 C47 117.8(5) . .
C47 N2 C47 124.5(10) 2 .
C40 N3 N4 108.7(12) . .
C40 N3 Zn2 135.4(10) . .
N4 N3 Zn2 115.7(9) . .
C43 N4 N3 106.9(13) . .
C20 C1 C15 113.6(8) . .
C20 C1 C10 125.2(8) . .
C15 C1 C10 121.1(8) . .
C14 O7 Zn1 102.6(8) . .
C14 O7 K1 133.0(7) . .
Zn1 O7 K1 101.2(3) . .
C14 O8 Zn1 80.9(8) . .
C14 O8 K1 144.2(8) . 2_655
Zn1 O8 K1 90.8(2) . 2_655
C31 C2 C28 114.0(9) . .
C31 C2 C12 123.1(10) . .
C28 C2 C12 122.3(9) . .
C9 C3 C26 118.2(9) . .
C9 C3 N1 120.2(8) . .
C26 C3 N1 121.7(9) . .
C44 C4 C6 118.3(8) . .
C44 C4 N1 121.1(8) . .
C6 C4 N1 120.6(7) . .
C7 C5 C6 124.4(9) . .
C7 C5 H5A 117.8 . .
C6 C5 H5A 117.8 . .
C5 C6 C4 117.3(8) . .
C5 C6 H6A 121.3 . .
C4 C6 H6A 121.3 . .
C21 C7 C5 116.8(8) . .
C21 C7 C8 122.1(8) . .
C5 C7 C8 121.1(9) . .
C29 C8 C30 113.6(9) . .
C29 C8 C7 123.7(9) . .
C30 C8 C7 122.7(9) . .
C3 C9 C19 120.8(9) . .
C3 C9 H9A 119.6 . .
C19 C9 H9A 119.6 . .
C19 C10 C36 116.8(9) . .
C19 C10 C1 122.8(8) . .
C36 C10 C1 120.3(8) . .
C25 C11 C22 119.0(9) . .
C25 C11 C33 122.0(9) . .
C22 C11 C33 118.9(8) . .
C37 C12 C34 117.6(9) . .
C37 C12 C2 122.2(9) . .
C34 C12 C2 120.1(9) . .
C43 C13 H13A 109.5 . .
C43 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C43 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O8 C14 O7 120.2(12) . .
O8 C14 C52 122.4(14) . .
O7 C14 C52 117.3(13) . .
O8 C14 Zn1 71.6(7) . .
O7 C14 Zn1 48.7(5) . .
C52 C14 Zn1 165.0(11) . .
C22 C15 C1 122.8(9) . .
C22 C15 H15A 118.6 . .
C1 C15 H15A 118.6 . .
O1 C16 O2 124.7(12) . .
O1 C16 C24 122.1(13) . .
O2 C16 C24 113.1(12) . .
O5 C17 O6 123.8(11) . .
O5 C17 C27 124.4(12) . .
O6 C17 C27 111.7(11) . .
C32 C18 C38 116.3(9) . .
C32 C18 N1 120.0(10) . .
C38 C18 N1 123.7(9) . .
C10 C19 C9 122.3(9) . .
C10 C19 H19A 118.8 . .
C9 C19 H19A 118.8 . .
C1 C20 C25 124.9(9) . .
C1 C20 H20A 117.6 . .
C25 C20 H20A 117.6 . .
C7 C21 C44 122.6(8) . .
C7 C21 H21A 118.7 . .
C44 C21 H21A 118.7 . .
C15 C22 C11 118.6(8) . .
C15 C22 H22A 120.7 . .
C11 C22 H22A 120.7 . .
C27 C23 C28 120.7(10) . .
C27 C23 H23A 119.7 . .
C28 C23 H23A 119.7 . .
C35 C24 C61 118.0(9) . .
C35 C24 C16 125.3(11) . .
C61 C24 C16 116.5(10) . .
C11 C25 C20 119.7(9) . .
C11 C25 H25A 120.2 . .
C20 C25 H25A 120.2 . .
C36 C26 C3 121.6(9) . .
C36 C26 H26A 119.2 . .
C3 C26 H26A 119.2 . .
C23 C27 C42 119.5(10) . .
C23 C27 C17 124.2(11) . .
C42 C27 C17 116.3(11) . .
C2 C28 C23 122.9(10) . .
C2 C28 H28A 118.5 . .
C23 C28 H28A 118.5 . .
C8 C29 C35 122.9(9) . .
C8 C29 H29A 118.5 . .
C35 C29 H29A 118.5 . .
C61 C30 C8 124.8(10) . .
C61 C30 H30A 117.6 . .
C8 C30 H30A 117.6 . .
C65 O9 Zn1 80.0(13) . 3_455
C2 C31 C42 123.3(10) . .
C2 C31 H31A 118.3 . .
C42 C31 H31A 118.3 . .
C18 C32 C37 123.7(10) . .
C18 C32 H32A 118.1 . .
C37 C32 H32A 118.1 . .
O4 C33 O3 126.6(10) . .
O4 C33 C11 117.3(10) . .
O3 C33 C11 116.0(9) . .
C12 C34 C38 120.3(10) . .
C12 C34 H34A 119.8 . .
C38 C34 H34A 119.8 . .
C24 C35 C29 121.3(10) . .
C24 C35 H35A 119.3 . .
C29 C35 H35A 119.3 . .
C26 C36 C10 120.1(8) . .
C26 C36 H36A 119.9 . .
C10 C36 H36A 119.9 . .
C12 C37 C32 119.0(10) . .
C12 C37 H37A 120.5 . .
C32 C37 H37A 120.5 . .
C18 C38 C34 122.9(10) . .
C18 C38 H38A 118.5 . .
C34 C38 H38A 118.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N3 C40 C41 105.4(15) . .
N3 C40 C39 124.5(15) . .
C41 C40 C39 130.0(18) . .
C43 C41 C40 109.1(18) . .
C43 C41 H41A 125.4 . .
C40 C41 H41A 125.4 . .
C27 C42 C31 119.2(10) . .
C27 C42 H42A 120.4 . .
C31 C42 H42A 120.4 . .
C41 C43 N4 109.6(17) . .
C41 C43 C13 131(2) . .
N4 C43 C13 119.0(16) . .
C21 C44 C4 120.3(9) . .
C21 C44 H44A 119.9 . .
C4 C44 H44A 119.9 . .
C46 C45 C49 118.5(10) . .
C46 C45 H45A 120.8 . .
C49 C45 H45A 120.8 . .
C47 C46 C45 125.2(10) . .
C47 C46 H46A 117.4 . .
C45 C46 H46A 117.4 . .
C46 C47 C55 117.4(9) . .
C46 C47 N2 124.0(9) . .
C55 C47 N2 118.6(9) . .
C55 C48 C49 119.0(9) . .
C55 C48 H48A 120.5 . .
C49 C48 H48A 120.5 . .
C48 C49 C45 119.4(8) . .
C48 C49 C50 121.3(9) . .
C45 C49 C50 119.3(9) . .
C54 C50 C51 118.6(10) . .
C54 C50 C49 120.3(11) . .
C51 C50 C49 120.9(10) . .
C50 C51 C53 121.3(11) . .
C50 C51 H51A 119.3 . .
C53 C51 H51A 119.3 . .
C53 C52 C56 120.1(9) . .
C53 C52 C14 121.0(12) . .
C56 C52 C14 118.9(11) . .
C52 C53 C51 119.8(11) . .
C52 C53 H53A 120.1 . .
C51 C53 H53A 120.1 . .
C50 C54 C56 120.7(11) . .
C50 C54 H54A 119.7 . .
C56 C54 H54A 119.7 . .
C48 C55 C47 120.5(9) . .
C48 C55 H55A 119.8 . .
C47 C55 H55A 119.8 . .
C52 C56 C54 118.9(10) . .
C52 C56 H56A 120.5 . .
C54 C56 H56A 120.5 . .
C62 C57 C58 120.1(11) . .
C62 C57 H57A 119.9 . .
C58 C57 H57A 119.9 . .
C59 C58 C57 121.9(11) . .
C59 C58 H58A 119.0 . .
C57 C58 H58A 119.0 . .
C58 C59 C58 117.5(14) 2 .
C58 C59 C60 121.2(7) 2 .
C58 C59 C60 121.2(7) . .
C63 C60 C63 109.5(15) 2 .
C63 C60 C59 125.3(7) 2 .
C63 C60 C59 125.3(7) . .
C30 C61 C24 119.2(9) . .
C30 C61 H61A 120.4 . .
C24 C61 H61A 120.4 . .
C57 C62 C57 118.4(14) . 2
C57 C62 N2 120.8(7) . .
C57 C62 N2 120.8(7) 2 .
C60 C63 C66 127.0(12) . .
C60 C63 H63A 116.5 . .
C66 C63 H63A 116.5 . .
C66 C64 C66 122.8(18) 2 .
C66 C64 C65 118.6(9) 2 .
C66 C64 C65 118.6(9) . .
O9 C65 O9 137(2) . 2
O9 C65 C64 111.7(12) . .
O9 C65 C64 111.7(12) 2 .
O9 C65 Zn1 68.3(12) . 3_455
O9 C65 Zn1 68.3(12) 2 3_455
C64 C65 Zn1 180.0 . 3_455
C64 C66 C63 116.9(14) . .
C64 C66 H66A 121.6 . .
C63 C66 H66A 121.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.963(6) 2_655
Zn1 O7 1.963(6) .
Zn1 O9 2.100(11) 3_545
Zn1 O9 2.100(11) 4_545
Zn1 C65 2.23(2) 3_545
Zn1 O8 2.450(7) 2_655
Zn1 O8 2.450(7) .
Zn1 C14 2.550(12) .
Zn1 C14 2.550(12) 2_655
Zn1 K1 3.669(3) 2_655
Zn1 K1 3.670(3) .
Zn2 O1 1.920(7) .
Zn2 O6 1.934(6) 3_545
Zn2 O3 1.971(6) 1_655
Zn2 N3 2.059(10) .
Zn2 K1 3.601(3) .
K1 O2 2.662(8) .
K1 O8 2.698(9) 2_655
K1 O5 2.733(8) 3_545
K1 O7 2.743(8) .
K1 O3 2.775(7) 1_655
O1 C16 1.200(13) .
O2 C16 1.246(13) .
O3 C33 1.235(11) .
O3 Zn2 1.971(6) 1_455
O3 K1 2.775(7) 1_455
O4 C33 1.223(11) .
O5 C17 1.186(12) .
O5 K1 2.733(8) 3_455
O6 C17 1.315(12) .
O6 Zn2 1.934(6) 3_455
N1 C4 1.417(10) .
N1 C3 1.421(10) .
N1 C18 1.445(10) .
N2 C62 1.397(15) .
N2 C47 1.430(10) 2
N2 C47 1.430(10) .
N3 C40 1.363(17) .
N3 N4 1.366(11) .
N4 C43 1.364(17) .
C1 C20 1.351(11) .
C1 C15 1.426(11) .
C1 C10 1.473(11) .
O7 C14 1.256(13) .
O8 C14 1.194(13) .
O8 K1 2.698(9) 2_655
C2 C31 1.342(12) .
C2 C28 1.369(12) .
C2 C12 1.474(12) .
C3 C9 1.363(11) .
C3 C26 1.376(11) .
C4 C44 1.384(11) .
C4 C6 1.399(11) .
C5 C7 1.350(11) .
C5 C6 1.385(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C21 1.343(11) .
C7 C8 1.463(11) .
C8 C29 1.349(12) .
C8 C30 1.378(12) .
C9 C19 1.378(11) .
C9 H9A 0.9300 .
C10 C19 1.363(11) .
C10 C36 1.416(11) .
C11 C25 1.336(11) .
C11 C22 1.400(12) .
C11 C33 1.541(13) .
C12 C37 1.338(11) .
C12 C34 1.366(12) .
C13 C43 1.521(18) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C52 1.488(14) .
C15 C22 1.363(11) .
C15 H15A 0.9300 .
C16 C24 1.502(14) .
C17 C27 1.474(13) .
C18 C32 1.311(12) .
C18 C38 1.326(12) .
C19 H19A 0.9300 .
C20 C25 1.371(11) .
C20 H20A 0.9300 .
C21 C44 1.369(11) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C27 1.322(12) .
C23 C28 1.417(11) .
C23 H23A 0.9300 .
C24 C35 1.287(12) .
C24 C61 1.414(12) .
C25 H25A 0.9300 .
C26 C36 1.370(11) .
C26 H26A 0.9300 .
C27 C42 1.326(12) .
C28 H28A 0.9300 .
C29 C35 1.436(12) .
C29 H29A 0.9300 .
C30 C61 1.360(11) .
C30 H30A 0.9300 .
O9 C65 1.188(11) .
O9 Zn1 2.100(11) 3_455
C31 C42 1.447(12) .
C31 H31A 0.9300 .
C32 C37 1.425(11) .
C32 H32A 0.9300 .
C34 C38 1.391(11) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.492(17) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.399(17) .
C41 C43 1.300(18) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.313(11) .
C45 C49 1.402(12) .
C45 H45A 0.9300 .
C46 C47 1.308(11) .
C46 H46A 0.9300 .
C47 C55 1.416(12) .
C48 C55 1.355(11) .
C48 C49 1.376(12) .
C48 H48A 0.9300 .
C49 C50 1.509(12) .
C50 C54 1.373(12) .
C50 C51 1.377(13) .
C51 C53 1.387(12) .
C51 H51A 0.9300 .
C52 C53 1.356(13) .
C52 C56 1.399(13) .
C53 H53A 0.9300 .
C54 C56 1.404(12) .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 C62 1.350(10) .
C57 C58 1.397(11) .
C57 H57A 0.9300 .
C58 C59 1.337(10) .
C58 H58A 0.9300 .
C59 C58 1.337(10) 2
C59 C60 1.407(18) .
C60 C63 1.341(8) 2
C60 C63 1.341(8) .
C61 H61A 0.9300 .
C62 C57 1.350(10) 2
C63 C66 1.454(13) .
C63 H63A 0.9300 .
C64 C66 1.295(12) 2
C64 C66 1.295(12) .
C64 C65 1.70(3) .
C65 O9 1.188(11) 2
C65 Zn1 2.23(2) 3_455
C66 H66A 0.9300 .
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
1 0.000 0.000 -0.005 6442.3 165.2
2 0.500 0.500 -0.012 6442.3 165.2
