#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121781.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_4121781
loop_
_publ_author_name
'Zhu, Kelong'
'Vukotic, V. Nicholas'
'O'Keefe, Christopher A'
'Schurko, Robert W.'
'Loeb, Stephen J.'
_publ_section_title
;
 Metal-Organic Frameworks with Mechanically Interlocked Pillars:
 Controlling Ring Dynamics in the Solid-State via a Reversible Phase
 Change.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7403
_journal_page_last               7409
_journal_paper_doi               10.1021/ja502238a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C79 H93 N9 O16 Zn2'
_chemical_formula_weight         1555.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.568(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.336(3)
_cell_length_b                   23.766(4)
_cell_length_c                   15.808(3)
_cell_measurement_reflns_used    166
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     7853(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1873
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35776
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.595
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6402
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
 The unit cell was calculated to contain an estimated 
 8 molecules of DMF which were treated as a diffuse 
 contribution to the overall scattering without specific
 atom positions by SQUEEZE/PLATON                          ?
;
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         13360
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1185P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2551
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7688
_reflns_number_total             13360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja502238a_si_003.cif
_cod_data_source_block           kz118_sq_s
_cod_depositor_comments
'Adding full bibliography for 4121779--4121781.cif.'
_cod_database_code               4121781
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.947
#END Tags that were not found in dictionaries
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'
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
Zn1 Zn 0.95006(8) -0.01033(9) 0.26580(11) 0.0163(6) Uani 1 1 d . .
Zn2 Zn 1.02913(9) 0.00973(10) 0.13147(12) 0.0235(7) Uani 1 1 d . .
O1 O 1.0085(6) 0.0399(6) 0.3474(8) 0.016(3) Uani 1 1 d . U
O2 O 1.0635(8) 0.0547(8) 0.2428(11) 0.046(5) Uani 1 1 d . .
O3 O 1.4088(9) 0.4413(7) 0.7041(11) 0.042(5) Uani 1 1 d . .
O4 O 1.4639(8) 0.4272(6) 0.5969(10) 0.028(4) Uani 1 1 d . U
O5 O 1.0072(8) -0.0774(7) 0.2925(11) 0.036(4) Uani 1 1 d . .
O6 O 1.0660(7) -0.0640(6) 0.1920(10) 0.026(4) Uani 1 1 d . .
O7 O 1.4154(7) -0.4500(6) 0.6483(10) 0.028(4) Uani 1 1 d . U
O8 O 1.4699(8) -0.4627(8) 0.5423(11) 0.044(5) Uani 1 1 d . .
N1 N 1.2293(9) 0.2106(9) 0.5265(13) 0.050(6) Uani 1 1 d . .
N2 N 1.2674(11) 0.2294(10) 0.5024(16) 0.057(7) Uani 1 1 d . .
N3 N 1.2070(10) -0.2753(9) 0.3990(13) 0.048(6) Uani 1 1 d . .
N4 N 1.2644(8) -0.2813(8) 0.3662(12) 0.031(4) Uani 1 1 d . U
C1 C 1.0520(10) 0.0603(8) 0.3178(14) 0.019(5) Uani 1 1 d . U
C2 C 1.0950(6) 0.1029(6) 0.3767(8) 0.026(5) Uani 1 1 d G U
C3 C 1.0924(6) 0.1096(5) 0.4633(8) 0.017(4) Uani 1 1 d G U
H3A H 1.0624 0.0888 0.4875 0.020 Uiso 1 1 calc R U
C4 C 1.1338(7) 0.1470(6) 0.5144(7) 0.039(6) Uani 1 1 d G .
H4A H 1.1320 0.1516 0.5735 0.047 Uiso 1 1 calc R U
C5 C 1.1777(7) 0.1775(6) 0.4789(9) 0.034(5) Uani 1 1 d G U
C6 C 1.1803(7) 0.1707(6) 0.3923(10) 0.043(6) Uani 1 1 d G U
H6A H 1.2103 0.1916 0.3681 0.052 Uiso 1 1 calc R U
C7 C 1.1389(8) 0.1334(7) 0.3412(7) 0.041(6) Uani 1 1 d G .
H7A H 1.1407 0.1288 0.2821 0.049 Uiso 1 1 calc R U
C8 C 1.3053(8) 0.2723(6) 0.5441(11) 0.073(10) Uani 1 1 d G .
C9 C 1.2848(6) 0.3113(6) 0.5982(10) 0.028(5) Uani 1 1 d G .
H9A H 1.2443 0.3069 0.6136 0.034 Uiso 1 1 calc R U
C10 C 1.3236(6) 0.3567(6) 0.6299(9) 0.040(6) Uani 1 1 d G .
H10A H 1.3096 0.3833 0.6669 0.048 Uiso 1 1 calc R U
C11 C 1.3829(6) 0.3631(5) 0.6074(9) 0.016(4) Uani 1 1 d G .
C12 C 1.4034(6) 0.3241(7) 0.5532(10) 0.054(8) Uani 1 1 d G .
H12A H 1.4439 0.3285 0.5378 0.065 Uiso 1 1 calc R U
C13 C 1.3646(8) 0.2788(6) 0.5216(11) 0.089(12) Uani 1 1 d G .
H13A H 1.3786 0.2521 0.4845 0.106 Uiso 1 1 calc R U
C14 C 1.4206(11) 0.4131(11) 0.6462(17) 0.036(6) Uani 1 1 d . .
C15 C 1.0500(11) -0.0878(8) 0.2614(13) 0.020(5) Uani 1 1 d . U
C16 C 1.0935(7) -0.1389(6) 0.2847(10) 0.059(8) Uani 1 1 d G .
C17 C 1.0758(6) -0.1734(6) 0.3470(10) 0.037(7) Uani 1 1 d G .
H17A H 1.0374 -0.1661 0.3668 0.044 Uiso 1 1 calc R U
C18 C 1.1144(7) -0.2185(5) 0.3804(9) 0.033(6) Uani 1 1 d G .
H18A H 1.1023 -0.2421 0.4229 0.039 Uiso 1 1 calc R U
C19 C 1.1706(6) -0.2292(5) 0.3514(10) 0.031(6) Uani 1 1 d G U
C20 C 1.1882(6) -0.1948(7) 0.2891(10) 0.074(10) Uani 1 1 d G .
H20A H 1.2266 -0.2021 0.2693 0.089 Uiso 1 1 calc R U
C21 C 1.1497(8) -0.1496(6) 0.2557(9) 0.031(5) Uani 1 1 d G .
H21A H 1.1618 -0.1260 0.2132 0.037 Uiso 1 1 calc R U
C22 C 1.2933(8) -0.3270(7) 0.4249(10) 0.055(8) Uani 1 1 d G .
C23 C 1.2874(8) -0.3405(7) 0.5085(10) 0.068(8) Uani 1 1 d G .
H23A H 1.2547 -0.3235 0.5328 0.081 Uiso 1 1 calc R U
C24 C 1.3293(9) -0.3787(7) 0.5567(8) 0.048(6) Uani 1 1 d G .
H24A H 1.3252 -0.3879 0.6138 0.057 Uiso 1 1 calc R U
C25 C 1.3771(8) -0.4036(7) 0.5212(10) 0.034(6) Uani 1 1 d G .
C26 C 1.3830(7) -0.3902(7) 0.4376(10) 0.057(8) Uani 1 1 d G .
H26A H 1.4156 -0.4071 0.4133 0.069 Uiso 1 1 calc R U
C27 C 1.3411(8) -0.3519(7) 0.3894(8) 0.036(6) Uani 1 1 d G U
H27A H 1.3451 -0.3427 0.3323 0.043 Uiso 1 1 calc R U
C28 C 1.4250(13) -0.4396(12) 0.5737(16) 0.042(7) Uani 1 1 d . .
N5 N 0.8724(5) -0.0302(5) 0.3174(7) 0.008(3) Uani 1 1 d G U
C29 C 0.8155(6) -0.0317(6) 0.2567(6) 0.029(5) Uani 1 1 d G U
H29A H 0.8160 -0.0275 0.1971 0.035 Uiso 1 1 calc R U
C30 C 0.7577(5) -0.0392(8) 0.2832(9) 0.048(7) Uani 1 1 d G U
H30A H 0.7188 -0.0402 0.2417 0.058 Uiso 1 1 calc R U
C31 C 0.7570(6) -0.0453(8) 0.3704(11) 0.064(9) Uani 1 1 d G .
C32 C 0.8139(8) -0.0438(8) 0.4312(7) 0.052(7) Uani 1 1 d G .
H32A H 0.8134 -0.0480 0.4908 0.062 Uiso 1 1 calc R U
C33 C 0.8717(6) -0.0363(7) 0.4046(7) 0.065(9) Uani 1 1 d G .
H33A H 0.9106 -0.0354 0.4462 0.078 Uiso 1 1 calc R U
C34 C 0.6910(6) -0.0446(7) 0.3956(14) 0.054(7) Uani 1 1 d DG U
C35 C 0.6551(7) -0.0938(6) 0.3870(12) 0.050(6) Uani 1 1 d DG .
C36 C 0.5934(7) -0.0934(6) 0.4031(13) 0.064(7) Uani 1 1 d DG .
H36A H 0.5688 -0.1270 0.3973 0.077 Uiso 1 1 calc R U
C37 C 0.5676(7) -0.0438(7) 0.4278(16) 0.100(12) Uani 1 1 d G .
C38 C 0.6036(11) 0.0054(6) 0.436(2) 0.19(2) Uani 1 1 d DG .
H38A H 0.5859 0.0394 0.4533 0.222 Uiso 1 1 calc R U
C39 C 0.6652(10) 0.0050(6) 0.4203(19) 0.15(2) Uani 1 1 d DG .
C40 C 0.6839(14) -0.1484(10) 0.365(2) 0.100(12) Uani 1 1 d D .
H40A H 0.6525 -0.1787 0.3635 0.149 Uiso 1 1 calc R U
H40B H 0.7219 -0.1568 0.4097 0.149 Uiso 1 1 calc R U
H40C H 0.6961 -0.1451 0.3090 0.149 Uiso 1 1 calc R U
C41 C 0.6969(14) 0.0617(9) 0.420(3) 0.122(15) Uani 1 1 d D .
H41A H 0.6691 0.0908 0.4363 0.183 Uiso 1 1 calc R U
H41B H 0.7042 0.0696 0.3617 0.183 Uiso 1 1 calc R U
H41C H 0.7379 0.0615 0.4610 0.183 Uiso 1 1 calc R U
N6 N 0.491(2) -0.0421(11) 0.453(3) 0.154(13) Uani 1 1 d . .
H6B H 0.4708 -0.0117 0.4648 0.185 Uiso 1 1 calc R U
C42 C 0.4708(10) -0.0893(10) 0.4528(19) 0.070(7) Uani 1 1 d . .
H42A H 0.4962 -0.1122 0.4998 0.084 Uiso 1 1 calc R U
H42B H 0.4704 -0.1081 0.3967 0.084 Uiso 1 1 calc R U
C43 C 0.4034(6) -0.0791(8) 0.4672(13) 0.069(8) Uani 1 1 d G .
C44 C 0.3739(9) -0.0269(7) 0.4513(15) 0.122(15) Uani 1 1 d DG .
H44A H 0.3953 0.0030 0.4292 0.147 Uiso 1 1 calc R U
C45 C 0.3130(9) -0.0186(7) 0.4679(15) 0.15(2) Uani 1 1 d DG .
C46 C 0.2816(7) -0.0624(8) 0.5004(14) 0.068(8) Uani 1 1 d DG .
C47 C 0.3112(8) -0.1145(7) 0.5163(14) 0.077(9) Uani 1 1 d DG U
C48 C 0.3720(8) -0.1229(6) 0.4997(14) 0.077(8) Uani 1 1 d DG .
H48A H 0.3922 -0.1585 0.5105 0.092 Uiso 1 1 calc R U
C49 C 0.276(2) 0.0343(15) 0.436(3) 0.24(4) Uani 1 1 d D .
H49A H 0.3046 0.0602 0.4127 0.365 Uiso 1 1 calc R U
H49B H 0.2612 0.0524 0.4834 0.365 Uiso 1 1 calc R U
H49C H 0.2398 0.0246 0.3899 0.365 Uiso 1 1 calc R U
C50 C 0.2779(14) -0.1595(11) 0.554(3) 0.106(13) Uani 1 1 d D .
H50A H 0.2358 -0.1460 0.5605 0.158 Uiso 1 1 calc R U
H50B H 0.3032 -0.1700 0.6105 0.158 Uiso 1 1 calc R U
H50C H 0.2727 -0.1923 0.5157 0.158 Uiso 1 1 calc R U
C51 C 0.2214(6) -0.0484(8) 0.5294(11) 0.047(8) Uani 1 1 d G .
C52 C 0.1632(7) -0.0531(7) 0.4717(8) 0.058(8) Uani 1 1 d G .
H52A H 0.1621 -0.0648 0.4140 0.070 Uiso 1 1 calc R U
C53 C 0.1066(5) -0.0404(6) 0.4985(8) 0.017(4) Uani 1 1 d G U
H53A H 0.0668 -0.0436 0.4591 0.021 Uiso 1 1 calc R U
N7 N 0.1082(5) -0.0232(6) 0.5829(9) 0.056(6) Uani 1 1 d G .
C54 C 0.1665(7) -0.0186(8) 0.6406(7) 0.064(8) Uani 1 1 d G .
H54A H 0.1676 -0.0068 0.6983 0.077 Uiso 1 1 calc R U
C55 C 0.2231(5) -0.0312(8) 0.6138(10) 0.070(9) Uani 1 1 d G .
H55A H 0.2628 -0.0280 0.6532 0.084 Uiso 1 1 calc R U
O9 O 0.5476(15) -0.2202(13) 0.5620(16) 0.198(8) Uani 1 1 d D U
O10 O 0.5937(14) -0.1240(9) 0.636(2) 0.206(8) Uani 1 1 d D U
O11 O 0.6129(13) 0.0226(9) 0.6435(19) 0.195(8) Uani 1 1 d D U
O12 O 0.5336(16) 0.0820(11) 0.5226(17) 0.201(8) Uani 1 1 d D U
O13 O 0.4559(14) 0.0924(14) 0.3586(16) 0.207(9) Uani 1 1 d D U
O14 O 0.3946(14) -0.0085(11) 0.245(2) 0.201(8) Uani 1 1 d D U
C56 C 0.5746(18) -0.2219(11) 0.6515(19) 0.197(10) Uani 1 1 d D U
H56A H 0.5973 -0.2581 0.6657 0.237 Uiso 1 1 calc R U
H56B H 0.5401 -0.2196 0.6849 0.237 Uiso 1 1 calc R U
C57 C 0.6205(16) -0.1742(10) 0.677(3) 0.200(10) Uani 1 1 d D U
H57A H 0.6294 -0.1694 0.7402 0.240 Uiso 1 1 calc R U
H57B H 0.6613 -0.1825 0.6587 0.240 Uiso 1 1 calc R U
C58 C 0.6338(14) -0.0758(9) 0.657(3) 0.201(9) Uani 1 1 d D U
H58A H 0.6530 -0.0656 0.6070 0.241 Uiso 1 1 calc R U
H58B H 0.6690 -0.0844 0.7065 0.241 Uiso 1 1 calc R U
C59 C 0.595(2) -0.0276(9) 0.679(3) 0.198(9) Uani 1 1 d D U
H59A H 0.5487 -0.0350 0.6568 0.237 Uiso 1 1 calc R U
H59B H 0.6012 -0.0238 0.7430 0.237 Uiso 1 1 calc R U
C60 C 0.5841(18) 0.0723(10) 0.6704(17) 0.203(10) Uani 1 1 d D U
H60A H 0.6146 0.1041 0.6748 0.244 Uiso 1 1 calc R U
H60B H 0.5741 0.0660 0.7282 0.244 Uiso 1 1 calc R U
C61 C 0.5247(14) 0.0866(15) 0.608(2) 0.200(9) Uani 1 1 d D U
H61A H 0.4899 0.0610 0.6165 0.240 Uiso 1 1 calc R U
H61B H 0.5117 0.1256 0.6186 0.240 Uiso 1 1 calc R U
C62 C 0.5347(18) 0.1313(13) 0.4745(17) 0.199(9) Uani 1 1 d D U
H62A H 0.5783 0.1475 0.4874 0.238 Uiso 1 1 calc R U
H62B H 0.5051 0.1592 0.4916 0.238 Uiso 1 1 calc R U
C63 C 0.5157(14) 0.1203(17) 0.3799(16) 0.208(9) Uani 1 1 d D U
H63A H 0.5131 0.1564 0.3482 0.249 Uiso 1 1 calc R U
H63B H 0.5488 0.0968 0.3613 0.249 Uiso 1 1 calc R U
C64 C 0.4289(18) 0.0877(13) 0.2693(18) 0.214(10) Uani 1 1 d D U
H64A H 0.4624 0.0749 0.2385 0.257 Uiso 1 1 calc R U
H64B H 0.4141 0.1252 0.2465 0.257 Uiso 1 1 calc R U
C65 C 0.3747(14) 0.0479(12) 0.252(2) 0.217(10) Uani 1 1 d D U
H65A H 0.3503 0.0506 0.2986 0.260 Uiso 1 1 calc R U
H65B H 0.3457 0.0588 0.1971 0.260 Uiso 1 1 calc R U
C66 C 0.356(2) -0.0423(10) 0.182(2) 0.221(10) Uani 1 1 d D U
H66A H 0.3780 -0.0471 0.1327 0.266 Uiso 1 1 calc R U
H66B H 0.3151 -0.0229 0.1607 0.266 Uiso 1 1 calc R U
C67 C 0.3435(14) -0.0988(10) 0.216(3) 0.217(10) Uani 1 1 d D U
H67A H 0.3292 -0.0944 0.2717 0.260 Uiso 1 1 calc R U
H67B H 0.3090 -0.1178 0.1749 0.260 Uiso 1 1 calc R U
C68 C 0.4026(15) -0.1336(13) 0.230(3) 0.214(10) Uani 1 1 d D U
H68A H 0.4207 -0.1325 0.1766 0.257 Uiso 1 1 calc R U
H68B H 0.4347 -0.1173 0.2773 0.257 Uiso 1 1 calc R U
C69 C 0.3903(17) -0.1926(11) 0.250(2) 0.197(10) Uani 1 1 d D U
H69A H 0.3751 -0.2138 0.1960 0.236 Uiso 1 1 calc R U
H69B H 0.3562 -0.1939 0.2845 0.236 Uiso 1 1 calc R U
C70 C 0.4496(18) -0.2199(15) 0.3002(19) 0.207(10) Uani 1 1 d D U
H70A H 0.4534 -0.2587 0.2792 0.249 Uiso 1 1 calc R U
H70B H 0.4878 -0.1984 0.2927 0.249 Uiso 1 1 calc R U
C71 C 0.445(2) -0.2208(16) 0.3932(16) 0.195(9) Uani 1 1 d D U
H71A H 0.4600 -0.1843 0.4199 0.235 Uiso 1 1 calc R U
H71B H 0.3998 -0.2257 0.3978 0.235 Uiso 1 1 calc R U
C72 C 0.483(2) -0.2661(11) 0.4406(16) 0.215(10) Uani 1 1 d D U
H72A H 0.5251 -0.2684 0.4223 0.258 Uiso 1 1 calc R U
H72B H 0.4610 -0.3025 0.4266 0.258 Uiso 1 1 calc R U
C73 C 0.4944(16) -0.2563(14) 0.5357(15) 0.201(10) Uani 1 1 d D U
H73A H 0.4558 -0.2391 0.5507 0.241 Uiso 1 1 calc R U
H73B H 0.5024 -0.2926 0.5665 0.241 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'
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
O5 Zn1 O1 93.8(6) . .
O5 Zn1 O3 159.8(7) . 4_454
O1 Zn1 O3 88.9(7) . 4_454
O5 Zn1 N5 103.8(6) . .
O1 Zn1 N5 109.3(5) . .
O3 Zn1 N5 94.1(6) 4_454 .
O5 Zn1 O7 85.4(6) . 4_444
O1 Zn1 O7 155.5(5) . 4_444
O3 Zn1 O7 83.9(6) 4_454 4_444
N5 Zn1 O7 94.6(5) . 4_444
O5 Zn1 Zn2 82.6(5) . .
O1 Zn1 Zn2 89.7(4) . .
O3 Zn1 Zn2 77.4(5) 4_454 .
N5 Zn1 Zn2 159.1(3) . .
O7 Zn1 Zn2 65.8(4) 4_444 .
N7 Zn2 O8 106(6) 2_654 4_444
N7 Zn2 O4 111(6) 2_654 4_454
O8 Zn2 O4 85.5(7) 4_444 4_454
N7 Zn2 O2 94(6) 2_654 .
O8 Zn2 O2 160.5(6) 4_444 .
O4 Zn2 O2 87.4(7) 4_454 .
N7 Zn2 O6 92(6) 2_654 .
O8 Zn2 O6 88.9(7) 4_444 .
O4 Zn2 O6 156.6(6) 4_454 .
O2 Zn2 O6 90.4(7) . .
N7 Zn2 Zn1 158(5) 2_654 .
O8 Zn2 Zn1 92.5(5) 4_444 .
O4 Zn2 Zn1 81.8(4) 4_454 .
O2 Zn2 Zn1 68.5(4) . .
O6 Zn2 Zn1 75.8(4) . .
C1 O1 Zn1 114.5(13) . .
C1 O2 Zn2 138.7(14) . .
C14 O3 Zn1 133.2(18) . 4
C14 O4 Zn2 122.0(15) . 4
C15 O5 Zn1 125.8(15) . .
C15 O6 Zn2 126.9(13) . .
C28 O7 Zn1 145.8(17) . 4_545
C28 O8 Zn2 112.0(16) . 4_545
N2 N1 C5 127(2) . .
N1 N2 C8 124(2) . .
N4 N3 C19 107.2(17) . .
N3 N4 C22 97.3(15) . .
O1 C1 O2 128(2) . .
O1 C1 C2 115.7(18) . .
O2 C1 C2 115.5(17) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.2(11) . .
C7 C2 C1 117.8(11) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N1 125.6(12) . .
C6 C5 N1 113.7(12) . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C9 C8 C13 120.0 . .
C9 C8 N2 124.0(15) . .
C13 C8 N2 115.7(14) . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C14 124.9(12) . .
C10 C11 C14 115.1(12) . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
O3 C14 O4 125(2) . .
O3 C14 C11 125.4(19) . .
O4 C14 C11 109.3(19) . .
O5 C15 O6 128(2) . .
O5 C15 C16 124.4(18) . .
O6 C15 C16 106.9(17) . .
C17 C16 C21 120.0 . .
C17 C16 C15 113.6(12) . .
C21 C16 C15 126.1(12) . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 N3 111.9(13) . .
C20 C19 N3 127.9(13) . .
C21 C20 C19 120.0 . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21A 120.0 . .
C16 C21 H21A 120.0 . .
C23 C22 C27 120.0 . .
C23 C22 N4 131.2(12) . .
C27 C22 N4 107.8(12) . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 C28 120.5(15) . .
C26 C25 C28 119.3(15) . .
C27 C26 C25 120.0 . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27A 120.0 . .
C22 C27 H27A 120.0 . .
O7 C28 O8 123(2) . .
O7 C28 C25 115(2) . .
O8 C28 C25 121(2) . .
C29 N5 C33 120.0 . .
C29 N5 Zn1 113.4(7) . .
C33 N5 Zn1 126.3(6) . .
N5 C29 C30 120.0 . .
N5 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 C34 122.7(13) . .
C30 C31 C34 116.7(13) . .
C31 C32 C33 120.0 . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C32 C33 N5 120.0 . .
C32 C33 H33A 120.0 . .
N5 C33 H33A 120.0 . .
C35 C34 C39 120.0 . .
C35 C34 C31 118.8(12) . .
C39 C34 C31 121.0(12) . .
C36 C35 C34 120.0 . .
C36 C35 C40 119.6(13) . .
C34 C35 C40 120.3(13) . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 N6 118.6(12) . .
C36 C37 N6 121.4(12) . .
C37 C38 C39 120.0 . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 C41 115.8(15) . .
C34 C39 C41 123.6(14) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 N6 C37 109(3) . .
C42 N6 H6B 125.5 . .
C37 N6 H6B 125.5 . .
N6 C42 C43 101(3) . .
N6 C42 H42A 111.5 . .
C43 C42 H42A 111.5 . .
N6 C42 H42B 111.5 . .
C43 C42 H42B 111.5 . .
H42A C42 H42B 109.3 . .
C44 C43 C48 120.0 . .
C44 C43 C42 121.6(14) . .
C48 C43 C42 118.4(14) . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 C49 119.5(15) . .
C46 C45 C49 119.5(17) . .
C47 C46 C45 120.0 . .
C47 C46 C51 122.1(14) . .
C45 C46 C51 117.2(14) . .
C46 C47 C48 120.0 . .
C46 C47 C50 118.8(15) . .
C48 C47 C50 121.1(15) . .
C47 C48 C43 120.0 . .
C47 C48 H48A 120.0 . .
C43 C48 H48A 120.0 . .
C45 C49 H49A 109.5 . .
C45 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C45 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C55 120.0 . .
C52 C51 C46 119.6(14) . .
C55 C51 C46 120.4(14) . .
C53 C52 C51 120.0 . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 N7 120.0 . .
C52 C53 H53A 120.0 . .
N7 C53 H53A 120.0 . .
C53 N7 C54 120.0 . .
C53 N7 Zn2 123.4(8) . 2_455
C54 N7 Zn2 116.4(8) . 2_455
N7 C54 C55 120.0 . .
N7 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C54 C55 C51 120.0 . .
C54 C55 H55A 120.0 . .
C51 C55 H55A 120.0 . .
C56 O9 C73 114.7(15) . .
C57 O10 C58 113.8(15) . .
C59 O11 C60 114.0(16) . .
C62 O12 C61 118.5(16) . .
C63 O13 C64 116.1(16) . .
C66 O14 C65 116.9(16) . .
O9 C56 C57 110.9(14) . .
O9 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
O9 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
O10 C57 C56 109.6(14) . .
O10 C57 H57A 109.8 . .
C56 C57 H57A 109.8 . .
O10 C57 H57B 109.8 . .
C56 C57 H57B 109.8 . .
H57A C57 H57B 108.2 . .
O10 C58 C59 109.2(15) . .
O10 C58 H58A 109.8 . .
C59 C58 H58A 109.8 . .
O10 C58 H58B 109.8 . .
C59 C58 H58B 109.8 . .
H58A C58 H58B 108.3 . .
O11 C59 C58 109.8(15) . .
O11 C59 H59A 109.7 . .
C58 C59 H59A 109.7 . .
O11 C59 H59B 109.7 . .
C58 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
O11 C60 C61 110.6(13) . .
O11 C60 H60A 109.5 . .
C61 C60 H60A 109.5 . .
O11 C60 H60B 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 108.1 . .
O12 C61 C60 111.1(14) . .
O12 C61 H61A 109.4 . .
C60 C61 H61A 109.4 . .
O12 C61 H61B 109.4 . .
C60 C61 H61B 109.4 . .
H61A C61 H61B 108.0 . .
O12 C62 C63 111.4(14) . .
O12 C62 H62A 109.3 . .
C63 C62 H62A 109.3 . .
O12 C62 H62B 109.3 . .
C63 C62 H62B 109.3 . .
H62A C62 H62B 108.0 . .
O13 C63 C62 111.8(15) . .
O13 C63 H63A 109.3 . .
C62 C63 H63A 109.3 . .
O13 C63 H63B 109.3 . .
C62 C63 H63B 109.3 . .
H63A C63 H63B 107.9 . .
O13 C64 C65 112.7(16) . .
O13 C64 H64A 109.1 . .
C65 C64 H64A 109.1 . .
O13 C64 H64B 109.1 . .
C65 C64 H64B 109.1 . .
H64A C64 H64B 107.8 . .
O14 C65 C64 112.6(16) . .
O14 C65 H65A 109.1 . .
C64 C65 H65A 109.1 . .
O14 C65 H65B 109.1 . .
C64 C65 H65B 109.1 . .
H65A C65 H65B 107.8 . .
O14 C66 C67 112.4(15) . .
O14 C66 H66A 109.1 . .
C67 C66 H66A 109.1 . .
O14 C66 H66B 109.1 . .
C67 C66 H66B 109.1 . .
H66A C66 H66B 107.9 . .
C68 C67 C66 109.8(14) . .
C68 C67 H67A 109.7 . .
C66 C67 H67A 109.7 . .
C68 C67 H67B 109.7 . .
C66 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
C69 C68 C67 112.1(15) . .
C69 C68 H68A 109.2 . .
C67 C68 H68A 109.2 . .
C69 C68 H68B 109.2 . .
C67 C68 H68B 109.2 . .
H68A C68 H68B 107.9 . .
C68 C69 C70 111.0(15) . .
C68 C69 H69A 109.4 . .
C70 C69 H69A 109.4 . .
C68 C69 H69B 109.4 . .
C70 C69 H69B 109.4 . .
H69A C69 H69B 108.0 . .
C71 C70 C69 108.2(14) . .
C71 C70 H70A 110.1 . .
C69 C70 H70A 110.1 . .
C71 C70 H70B 110.1 . .
C69 C70 H70B 110.1 . .
H70A C70 H70B 108.4 . .
C72 C71 C70 112.0(15) . .
C72 C71 H71A 109.2 . .
C70 C71 H71A 109.2 . .
C72 C71 H71B 109.2 . .
C70 C71 H71B 109.2 . .
H71A C71 H71B 107.9 . .
C71 C72 C73 111.0(15) . .
C71 C72 H72A 109.4 . .
C73 C72 H72A 109.4 . .
C71 C72 H72B 109.4 . .
C73 C72 H72B 109.4 . .
H72A C72 H72B 108.0 . .
O9 C73 C72 110.3(15) . .
O9 C73 H73A 109.6 . .
C72 C73 H73A 109.6 . .
O9 C73 H73B 109.6 . .
C72 C73 H73B 109.6 . .
H73A C73 H73B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.000(17) .
Zn1 O1 1.999(13) .
Zn1 O3 2.019(17) 4_454
Zn1 N5 2.043(9) .
Zn1 O7 2.081(16) 4_444
Zn1 Zn2 3.0031(18) .
Zn2 N7 2.01(5) 2_654
Zn2 O8 2.030(18) 4_444
Zn2 O4 2.044(14) 4_454
Zn2 O2 2.064(17) .
Zn2 O6 2.074(15) .
O1 C1 1.22(2) .
O2 C1 1.26(2) .
O3 C14 1.20(3) .
O3 Zn1 2.019(17) 4
O4 C14 1.37(3) .
O4 Zn2 2.044(14) 4
O5 C15 1.15(3) .
O6 C15 1.34(2) .
O7 C28 1.26(3) .
O7 Zn1 2.082(16) 4_545
O8 C28 1.29(3) .
O8 Zn2 2.030(18) 4_545
N1 N2 1.06(2) .
N1 C5 1.44(2) .
N2 C8 1.38(2) .
N3 N4 1.43(3) .
N3 C19 1.46(2) .
N4 C22 1.48(2) .
C1 C2 1.55(2) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 C14 1.50(3) .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C15 C16 1.53(2) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 C28 1.46(3) .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
N5 C29 1.3900 .
N5 C33 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 C34 1.538(14) .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 C40 1.50(2) .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 N6 1.76(5) .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 C41 1.507(18) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N6 C42 1.20(3) .
N6 H6B 0.8800 .
C42 C43 1.52(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 C49 1.51(2) .
C46 C47 1.3900 .
C46 C51 1.485(15) .
C47 C48 1.3900 .
C47 C50 1.47(2) .
C48 H48A 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.3900 .
C51 C55 1.3900 .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 N7 1.3900 .
C53 H53A 0.9500 .
N7 C54 1.3900 .
N7 Zn2 2.015(10) 2_455
C54 C55 1.3900 .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
O9 C56 1.418(14) .
O9 C73 1.416(14) .
O10 C57 1.416(14) .
O10 C58 1.428(14) .
O11 C59 1.410(14) .
O11 C60 1.435(14) .
O12 C62 1.400(14) .
O12 C61 1.405(14) .
O13 C63 1.416(14) .
O13 C64 1.418(14) .
O14 C66 1.404(14) .
O14 C65 1.418(14) .
C56 C57 1.499(13) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.502(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.483(14) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.493(14) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.476(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.494(14) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.487(14) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.477(14) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.498(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.493(14) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.463(14) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.493(14) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
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 0.327 0.750 -0.189 656 280 ' '
2 0.827 0.250 -0.189 656 280 ' '
