#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121780.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_4121780
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            'C112 H170 N16 O17 Zn2'
_chemical_formula_weight         2143.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 96.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.870(16)
_cell_length_b                   22.960(15)
_cell_length_c                   48.42(4)
_cell_measurement_temperature    150(2)
_cell_volume                     21942(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            203396
_diffrn_reflns_theta_full        70.18
_diffrn_reflns_theta_max         70.18
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.7596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; The unit cell was calculated to contain an estimated  
  104 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         0.765
_refine_diff_density_min         -2.368
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         33929
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3056
_reflns_number_gt                27599
_reflns_number_total             33929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502238a_si_004.cif
_cod_data_source_block           um1-non
_cod_depositor_comments
'Adding full bibliography for 4121779--4121781.cif.'
_cod_original_cell_volume        21942(31)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4121780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Zn1 Zn -0.23559(3) -0.48375(3) 2.176768(12) 0.02690(16) Uani 1 1 d .
Zn2 Zn -0.25178(3) -0.48339(3) 2.116206(12) 0.02647(16) Uani 1 1 d .
Zn3 Zn -0.22277(4) -0.61474(3) 1.677332(16) 0.03690(19) Uani 1 1 d .
Zn4 Zn -0.23957(3) -0.61452(3) 1.616913(16) 0.03732(19) Uani 1 1 d .
O1 O -0.3033(2) -0.4180(2) 2.17002(11) 0.0477(11) Uani 1 1 d .
O2 O -0.3244(2) -0.4250(2) 2.12309(11) 0.0478(11) Uani 1 1 d .
O3 O -0.1732(2) -0.54826(19) 2.16873(10) 0.0451(11) Uani 1 1 d .
O4 O -0.1747(3) -0.5427(2) 2.12230(12) 0.0579(14) Uani 1 1 d .
O5 O -0.1606(2) -0.4263(2) 2.17229(10) 0.0435(11) Uani 1 1 d .
O6 O -0.1822(2) -0.4182(2) 2.12600(11) 0.0496(12) Uani 1 1 d .
O7 O -0.3152(3) -0.5381(2) 2.16628(11) 0.0537(12) Uani 1 1 d .
O8 O -0.3141(3) -0.5499(2) 2.12124(12) 0.0573(14) Uani 1 1 d .
O9 O -0.2965(3) -0.5556(3) 1.66591(15) 0.0798(18) Uani 1 1 d .
O10 O -0.3098(3) -0.5521(3) 1.62076(15) 0.0697(16) Uani 1 1 d .
O11 O -0.1513(3) -0.6757(3) 1.67288(14) 0.0716(17) Uani 1 1 d .
O12 O -0.1688(3) -0.6768(3) 1.62629(15) 0.0720(17) Uani 1 1 d .
O13 O -0.1529(3) -0.5535(2) 1.67099(14) 0.0675(16) Uani 1 1 d .
O14 O -0.1642(3) -0.5560(2) 1.62402(13) 0.0650(15) Uani 1 1 d .
O15 O -0.2889(3) -0.6797(2) 1.67068(15) 0.0702(16) Uani 1 1 d .
O16 O -0.3093(3) -0.6731(3) 1.62593(12) 0.0687(16) Uani 1 1 d .
C1 C -0.3311(4) -0.4007(3) 2.14812(17) 0.0472(17) Uani 1 1 d .
C2 C -0.3781(2) -0.35006(17) 2.14621(9) 0.0373(13) Uani 1 1 d G
C3 C -0.3861(3) -0.3212(2) 2.17087(8) 0.069(2) Uani 1 1 d G
H3A H -0.3620 -0.3334 2.1875 0.082 Uiso 1 1 calc R
C4 C -0.4303(3) -0.2743(2) 2.17073(8) 0.069(2) Uani 1 1 d G
H4A H -0.4356 -0.2550 2.1872 0.083 Uiso 1 1 calc R
C5 C -0.4664(2) -0.25607(17) 2.14593(9) 0.0442(15) Uani 1 1 d G
C6 C -0.4584(2) -0.2849(2) 2.12128(8) 0.0593(19) Uani 1 1 d G
H6A H -0.4826 -0.2727 2.1047 0.071 Uiso 1 1 calc R
C7 C -0.4143(2) -0.3319(2) 2.12141(8) 0.0493(16) Uani 1 1 d G
H7A H -0.4089 -0.3512 2.1049 0.059 Uiso 1 1 calc R
C8 C -0.0169(2) -0.70705(18) 2.14630(10) 0.0421(15) Uani 1 1 d G
C9 C -0.0430(3) -0.6912(2) 2.17065(8) 0.074(2) Uani 1 1 d G
H9A H -0.0309 -0.7121 2.1869 0.089 Uiso 1 1 calc R
C10 C -0.0872(3) -0.6443(2) 2.17065(8) 0.061(2) Uani 1 1 d G
H10A H -0.1047 -0.6337 2.1869 0.074 Uiso 1 1 calc R
C11 C -0.1053(2) -0.61319(17) 2.14630(9) 0.0376(12) Uani 1 1 d G
C12 C -0.0792(3) -0.6290(2) 2.12195(8) 0.0586(18) Uani 1 1 d G
H12A H -0.0913 -0.6082 2.1057 0.070 Uiso 1 1 calc R
C13 C -0.0350(3) -0.6759(2) 2.12195(8) 0.074(2) Uani 1 1 d G
H13A H -0.0175 -0.6865 2.1057 0.088 Uiso 1 1 calc R
C14 C -0.1551(3) -0.5655(2) 2.14560(13) 0.0326(13) Uani 1 1 d .
C15 C -0.1558(3) -0.4046(2) 2.14904(15) 0.0328(13) Uani 1 1 d .
C16 C -0.10733(18) -0.35044(14) 2.14918(8) 0.0303(12) Uani 1 1 d G
C17 C -0.10207(19) -0.32321(16) 2.12388(7) 0.0380(12) Uani 1 1 d G
H17A H -0.1267 -0.3372 2.1077 0.046 Uiso 1 1 calc R
C18 C -0.0601(2) -0.27508(16) 2.12272(7) 0.0446(14) Uani 1 1 d G
H18A H -0.0566 -0.2569 2.1058 0.054 Uiso 1 1 calc R
C19 C -0.0233(2) -0.25417(16) 2.14685(8) 0.0408(14) Uani 1 1 d G
C20 C -0.0286(2) -0.28140(19) 2.17215(7) 0.0531(17) Uani 1 1 d G
H20A H -0.0040 -0.2674 2.1883 0.064 Uiso 1 1 calc R
C21 C -0.0706(2) -0.32954(18) 2.17332(6) 0.0531(18) Uani 1 1 d G
H21A H -0.0741 -0.3478 2.1902 0.064 Uiso 1 1 calc R
C22 C -0.4757(2) -0.70388(17) 2.14621(9) 0.0408(14) Uani 1 1 d G
C23 C -0.4452(3) -0.6933(2) 2.12229(8) 0.064(2) Uani 1 1 d G
H23A H -0.4552 -0.7169 2.1067 0.077 Uiso 1 1 calc R
C24 C -0.3996(3) -0.6476(2) 2.12160(8) 0.0517(16) Uani 1 1 d G
H24A H -0.3791 -0.6405 2.1056 0.062 Uiso 1 1 calc R
C25 C -0.3846(2) -0.61234(17) 2.14485(9) 0.0446(15) Uani 1 1 d G
C26 C -0.4151(2) -0.6229(2) 2.16878(8) 0.0549(16) Uani 1 1 d G
H26A H -0.4051 -0.5994 2.1843 0.066 Uiso 1 1 calc R
C27 C -0.4607(2) -0.6687(2) 2.16946(8) 0.0581(17) Uani 1 1 d G
H27A H -0.4811 -0.6757 2.1855 0.070 Uiso 1 1 calc R
C28 C -0.3353(3) -0.5646(3) 2.14372(16) 0.0433(15) Uani 1 1 d .
C29 C -0.3210(4) -0.5371(3) 1.64287(19) 0.0535(18) Uani 1 1 d .
C30 C -0.3731(3) -0.4909(2) 1.64508(14) 0.061(2) Uani 1 1 d G
C31 C -0.3909(4) -0.4703(3) 1.67025(11) 0.105(4) Uani 1 1 d G
H31A H -0.3725 -0.4874 1.6868 0.125 Uiso 1 1 calc R
C32 C -0.4362(4) -0.4243(3) 1.67060(12) 0.110(4) Uani 1 1 d G
H32A H -0.4481 -0.4105 1.6874 0.132 Uiso 1 1 calc R
C33 C -0.4636(3) -0.3987(3) 1.64580(14) 0.073(2) Uani 1 1 d G
C34 C -0.4458(4) -0.4193(3) 1.62064(12) 0.093(3) Uani 1 1 d G
H34A H -0.4642 -0.4022 1.6040 0.112 Uiso 1 1 calc R
C35 C -0.4006(4) -0.4654(3) 1.62028(11) 0.094(3) Uani 1 1 d G
H35A H -0.3887 -0.4792 1.6034 0.113 Uiso 1 1 calc R
C36 C -0.0093(4) -0.8434(3) 1.64808(14) 0.076(2) Uani 1 1 d G
C37 C -0.0210(4) -0.8180(3) 1.67315(11) 0.085(3) Uani 1 1 d G
H37A H -0.0007 -0.8334 1.6898 0.102 Uiso 1 1 calc R
C38 C -0.0630(3) -0.7696(3) 1.67329(10) 0.075(2) Uani 1 1 d G
H38A H -0.0708 -0.7526 1.6901 0.090 Uiso 1 1 calc R
C39 C -0.0934(3) -0.7466(2) 1.64835(12) 0.0573(19) Uani 1 1 d G
C40 C -0.0817(4) -0.7720(3) 1.62328(10) 0.088(3) Uani 1 1 d G
H40A H -0.1020 -0.7567 1.6066 0.105 Uiso 1 1 calc R
C41 C -0.0397(4) -0.8204(3) 1.62315(11) 0.107(4) Uani 1 1 d G
H41A H -0.0319 -0.8374 1.6064 0.129 Uiso 1 1 calc R
C42 C -0.1420(3) -0.6969(3) 1.64847(16) 0.0432(15) Uani 1 1 d .
C43 C -0.1422(3) -0.5332(3) 1.64716(16) 0.0438(15) Uani 1 1 d .
C44 C -0.0934(3) -0.4806(2) 1.64773(13) 0.0623(19) Uani 1 1 d G
C45 C -0.0630(3) -0.4577(3) 1.67267(10) 0.080(3) Uani 1 1 d G
H45A H -0.0719 -0.4740 1.6895 0.096 Uiso 1 1 calc R
C46 C -0.0192(3) -0.4105(3) 1.67252(10) 0.080(3) Uani 1 1 d G
H46A H 0.0012 -0.3952 1.6892 0.096 Uiso 1 1 calc R
C47 C -0.0058(3) -0.3862(2) 1.64743(12) 0.061(2) Uani 1 1 d G
C48 C -0.0363(4) -0.4092(3) 1.62248(10) 0.109(4) Uani 1 1 d G
H48A H -0.0273 -0.3929 1.6057 0.130 Uiso 1 1 calc R
C49 C -0.0800(4) -0.4563(3) 1.62263(11) 0.103(4) Uani 1 1 d G
H49A H -0.1004 -0.4717 1.6059 0.124 Uiso 1 1 calc R
C50 C -0.4582(3) -0.8364(2) 1.64843(9) 0.062(2) Uani 1 1 d G
C51 C -0.4331(3) -0.8097(2) 1.67325(8) 0.068(2) Uani 1 1 d G
H51A H -0.4461 -0.8230 1.6900 0.082 Uiso 1 1 calc R
C52 C -0.3888(3) -0.7629(2) 1.67306(9) 0.080(3) Uani 1 1 d G
H52A H -0.3720 -0.7450 1.6897 0.096 Uiso 1 1 calc R
C53 C -0.3694(3) -0.7429(2) 1.64805(10) 0.0537(17) Uani 1 1 d G
C54 C -0.3945(3) -0.7697(2) 1.62323(9) 0.074(2) Uani 1 1 d G
H54A H -0.3815 -0.7563 1.6065 0.089 Uiso 1 1 calc R
C55 C -0.4388(3) -0.8165(2) 1.62342(8) 0.0470(15) Uani 1 1 d G
H55A H -0.4556 -0.8344 1.6068 0.056 Uiso 1 1 calc R
C56 C -0.3230(3) -0.6934(3) 1.64739(18) 0.0479(17) Uani 1 1 d .
N1 N -0.25275(17) -0.48092(18) 2.07473(5) 0.0352(9) Uani 1 1 d G
C57 C -0.31308(15) -0.4902(2) 2.05772(7) 0.0561(16) Uani 1 1 d G
H57A H -0.3533 -0.4949 2.0655 0.067 Uiso 1 1 calc R
C58 C -0.31324(18) -0.4925(3) 2.02903(7) 0.075(2) Uani 1 1 d G
H58A H -0.3536 -0.4987 2.0177 0.090 Uiso 1 1 calc R
C59 C -0.2531(2) -0.4855(3) 2.01734(5) 0.0606(16) Uani 1 1 d G
C60 C -0.19274(18) -0.4762(2) 2.03434(8) 0.0601(17) Uani 1 1 d G
H60A H -0.1525 -0.4715 2.0265 0.072 Uiso 1 1 calc R
C61 C -0.19258(15) -0.4739(2) 2.06303(7) 0.0530(16) Uani 1 1 d G
H61A H -0.1522 -0.4677 2.0744 0.064 Uiso 1 1 calc R
C62 C -0.2538(3) -0.4887(3) 1.98602(8) 0.073(2) Uani 1 1 d G
C63 C -0.2411(4) -0.4407(2) 1.96992(12) 0.102(4) Uani 1 1 d GD
C64 C -0.2403(4) -0.4469(2) 1.94140(12) 0.094(3) Uani 1 1 d G
H64A H -0.2318 -0.4147 1.9306 0.113 Uiso 1 1 calc R
C65 C -0.2521(4) -0.5011(3) 1.92898(8) 0.079(2) Uani 1 1 d G
C66 C -0.2648(4) -0.5491(2) 1.94508(10) 0.090(3) Uani 1 1 d G
H66A H -0.2727 -0.5853 1.9368 0.108 Uiso 1 1 calc R
C67 C -0.2656(4) -0.5429(2) 1.97360(10) 0.089(3) Uani 1 1 d GD
C68 C -0.2195(7) -0.3861(5) 1.9858(2) 0.111(4) Uani 1 1 d D
H68A H -0.2116 -0.3557 1.9730 0.166 Uiso 1 1 calc R
H68B H -0.1786 -0.3936 1.9978 0.166 Uiso 1 1 calc R
H68C H -0.2545 -0.3743 1.9967 0.166 Uiso 1 1 calc R
C69 C -0.2634(12) -0.5974(6) 1.9913(3) 0.182(9) Uani 1 1 d D
H69A H -0.2731 -0.6307 1.9795 0.273 Uiso 1 1 calc R
H69B H -0.2966 -0.5945 2.0041 0.273 Uiso 1 1 calc R
H69C H -0.2192 -0.6014 2.0014 0.273 Uiso 1 1 calc R
N2 N -0.2525(4) -0.5153(3) 1.90124(13) 0.0656(17) Uani 1 1 d .
H2A H -0.2659 -0.5487 1.8947 0.079 Uiso 1 1 calc R
C70 C -0.2283(5) -0.4687(4) 1.88371(17) 0.080(3) Uani 1 1 d .
H70A H -0.1864 -0.4517 1.8924 0.096 Uiso 1 1 calc R
H70B H -0.2620 -0.4383 1.8800 0.096 Uiso 1 1 calc R
C71 C -0.2169(4) -0.5015(3) 1.85686(8) 0.083(3) Uani 1 1 d G
C72 C -0.2562(3) -0.4731(2) 1.83533(12) 0.100(4) Uani 1 1 d G
H72A H -0.2827 -0.4414 1.8391 0.120 Uiso 1 1 calc R
C73 C -0.2557(3) -0.4921(2) 1.80809(10) 0.069(2) Uani 1 1 d GD
C74 C -0.2160(3) -0.5395(2) 1.80238(8) 0.0575(17) Uani 1 1 d G
C75 C -0.1768(3) -0.5679(2) 1.82392(12) 0.083(3) Uani 1 1 d GD
C76 C -0.1773(3) -0.5489(3) 1.85115(10) 0.084(3) Uani 1 1 d G
H76A H -0.1510 -0.5679 1.8656 0.101 Uiso 1 1 calc R
C77 C -0.3016(7) -0.4616(7) 1.7850(3) 0.149(6) Uani 1 1 d D
H77A H -0.3260 -0.4309 1.7928 0.224 Uiso 1 1 calc R
H77B H -0.3330 -0.4892 1.7759 0.224 Uiso 1 1 calc R
H77C H -0.2744 -0.4456 1.7717 0.224 Uiso 1 1 calc R
C78 C -0.1384(5) -0.6221(4) 1.81945(19) 0.087(3) Uani 1 1 d D
H78A H -0.1157 -0.6353 1.8369 0.130 Uiso 1 1 calc R
H78B H -0.1055 -0.6143 1.8069 0.130 Uiso 1 1 calc R
H78C H -0.1691 -0.6516 1.8117 0.130 Uiso 1 1 calc R
C79 C -0.2171(3) -0.5612(2) 1.77356(8) 0.0493(15) Uani 1 1 d G
C80 C -0.1678(3) -0.5406(3) 1.75787(11) 0.111(4) Uani 1 1 d G
H80A H -0.1347 -0.5150 1.7657 0.133 Uiso 1 1 calc R
C81 C -0.1678(3) -0.5584(3) 1.73042(10) 0.103(3) Uani 1 1 d G
H81A H -0.1348 -0.5446 1.7199 0.123 Uiso 1 1 calc R
N3 N -0.2172(3) -0.5967(2) 1.71866(8) 0.0557(15) Uani 1 1 d G
C82 C -0.2666(3) -0.6173(3) 1.73435(10) 0.097(3) Uani 1 1 d G
H82A H -0.2996 -0.6429 1.7265 0.117 Uiso 1 1 calc R
C83 C -0.2665(3) -0.5995(3) 1.76180(10) 0.083(3) Uani 1 1 d G
H83A H -0.2995 -0.6133 1.7723 0.099 Uiso 1 1 calc R
N4 N -0.2453(3) -0.6182(2) 1.57442(8) 0.0690(17) Uani 1 1 d G
C84 C -0.3075(2) -0.6264(3) 1.55864(11) 0.086(3) Uani 1 1 d G
H84A H -0.3462 -0.6325 1.5674 0.103 Uiso 1 1 calc R
C85 C -0.3120(2) -0.6256(4) 1.52978(10) 0.121(5) Uani 1 1 d G
H85A H -0.3536 -0.6311 1.5192 0.145 Uiso 1 1 calc R
C86 C -0.2542(3) -0.6166(3) 1.51670(8) 0.0672(19) Uani 1 1 d G
C87 C -0.1919(3) -0.6084(3) 1.53249(10) 0.101(3) Uani 1 1 d G
H87A H -0.1532 -0.6023 1.5237 0.121 Uiso 1 1 calc R
C88 C -0.1874(2) -0.6092(3) 1.56134(10) 0.071(2) Uani 1 1 d G
H88A H -0.1458 -0.6037 1.5719 0.085 Uiso 1 1 calc R
C89 C -0.2595(6) -0.6103(5) 1.48712(18) 0.113(4) Uani 1 1 d GD
C90 C -0.2433(6) -0.6576(4) 1.4712(2) 0.120(4) Uani 1 1 d GD
C91 C -0.2443(6) -0.6519(6) 1.4426(2) 0.123(5) Uani 1 1 d GD
H91A H -0.2335 -0.6836 1.4320 0.148 Uiso 1 1 calc R
C92 C -0.2614(8) -0.5988(8) 1.4299(2) 0.28(2) Uani 1 1 d G
C93 C -0.2775(11) -0.5515(6) 1.4458(3) 0.78(12) Uani 1 1 d G
H93A H -0.2889 -0.5160 1.4372 0.930 Uiso 1 1 calc R
C94 C -0.2766(10) -0.5572(5) 1.4744(3) 1.4(2) Uani 1 1 d GDU
C95 C -0.254(2) -0.7185(9) 1.4822(6) 0.305(18) Uani 1 1 d D
H95A H -0.2633 -0.7162 1.5011 0.457 Uiso 1 1 calc R
H95B H -0.2138 -0.7412 1.4811 0.457 Uiso 1 1 calc R
H95C H -0.2915 -0.7365 1.4711 0.457 Uiso 1 1 calc R
C96 C -0.2934(16) -0.5049(10) 1.4910(5) 0.273(17) Uani 1 1 d D
H96A H -0.2984 -0.4714 1.4790 0.409 Uiso 1 1 calc R
H96B H -0.2576 -0.4981 1.5057 0.409 Uiso 1 1 calc R
H96C H -0.3350 -0.5117 1.4987 0.409 Uiso 1 1 calc R
N5 N -0.2572(9) -0.6143(8) 1.3986(3) 0.165(6) Uani 1 1 d .
H5A H -0.2897 -0.6347 1.3903 0.198 Uiso 1 1 calc R
C97 C -0.2185(11) -0.6021(11) 1.3871(4) 0.174(10) Uani 1 1 d .
H97A H -0.1809 -0.6283 1.3923 0.209 Uiso 1 1 calc R
H97B H -0.2039 -0.5636 1.3935 0.209 Uiso 1 1 calc R
C98 C -0.2282(5) -0.5998(4) 1.35491(12) 0.130(5) Uani 1 1 d G
C99 C -0.2620(4) -0.6283(3) 1.33207(17) 0.089(3) Uani 1 1 d G
H99A H -0.2861 -0.6622 1.3346 0.107 Uiso 1 1 calc R
C100 C -0.2599(4) -0.6060(3) 1.30549(14) 0.104(4) Uani 1 1 d GD
C101 C -0.2238(4) -0.5553(3) 1.30175(10) 0.078(2) Uani 1 1 d GD
C102 C -0.1900(4) -0.5268(3) 1.32459(13) 0.075(2) Uani 1 1 d GD
C103 C -0.1921(4) -0.5490(4) 1.35117(11) 0.125(5) Uani 1 1 d GD
H10E H -0.1695 -0.5300 1.3665 0.150 Uiso 1 1 calc R
C104 C -0.2903(8) -0.6455(6) 1.2827(3) 0.123(4) Uani 1 1 d D
H10F H -0.3097 -0.6789 1.2907 0.185 Uiso 1 1 calc R
H10G H -0.2557 -0.6579 1.2717 0.185 Uiso 1 1 calc R
H10H H -0.3249 -0.6249 1.2711 0.185 Uiso 1 1 calc R
C105 C -0.1522(17) -0.4697(10) 1.3229(8) 0.37(3) Uani 1 1 d D
H10I H -0.1541 -0.4578 1.3038 0.555 Uiso 1 1 calc R
H10J H -0.1057 -0.4748 1.3304 0.555 Uiso 1 1 calc R
H10K H -0.1727 -0.4404 1.3333 0.555 Uiso 1 1 calc R
C106 C -0.2240(3) -0.5337(3) 1.27281(7) 0.065(2) Uani 1 1 d G
C107 C -0.1658(2) -0.5361(3) 1.25945(10) 0.079(2) Uani 1 1 d G
H10B H -0.1256 -0.5500 1.2689 0.095 Uiso 1 1 calc R
C108 C -0.16775(18) -0.5179(2) 1.23200(9) 0.072(2) Uani 1 1 d G
H10C H -0.1288 -0.5195 1.2231 0.086 Uiso 1 1 calc R
N6 N -0.2279(2) -0.49714(18) 1.21791(7) 0.0386(11) Uani 1 1 d G
C109 C -0.28611(18) -0.4947(2) 1.23128(9) 0.0615(19) Uani 1 1 d G
H10D H -0.3264 -0.4808 1.2219 0.074 Uiso 1 1 calc R
C110 C -0.2842(2) -0.5129(3) 1.25873(9) 0.105(4) Uani 1 1 d G
H11A H -0.3231 -0.5113 1.2677 0.125 Uiso 1 1 calc R
O17 O -0.3738(5) -0.6059(4) 1.8784(2) 0.150(4) Uani 1 1 d DU
O18 O -0.2373(5) -0.6501(4) 1.88929(19) 0.127(3) Uani 1 1 d DU
O19 O -0.1019(5) -0.6031(4) 1.9088(2) 0.142(3) Uani 1 1 d DU
O20 O -0.0584(5) -0.4801(5) 1.9021(3) 0.165(4) Uani 1 1 d DU
O21 O -0.1090(6) -0.3667(5) 1.8821(3) 0.176(4) Uani 1 1 d DU
O22 O -0.2718(7) -0.2995(8) 1.8597(5) 0.351(12) Uani 1 1 d DU
C111 C -0.3413(6) -0.6396(6) 1.8591(3) 0.167(6) Uani 1 1 d DU
H11B H -0.3190 -0.6137 1.8472 0.200 Uiso 1 1 calc R
H11C H -0.3751 -0.6617 1.8474 0.200 Uiso 1 1 calc R
C112 C -0.2908(6) -0.6801(5) 1.8734(3) 0.162(6) Uani 1 1 d DU
H11D H -0.3130 -0.7055 1.8855 0.194 Uiso 1 1 calc R
H11E H -0.2722 -0.7042 1.8597 0.194 Uiso 1 1 calc R
C113 C -0.1783(5) -0.6832(5) 1.8979(3) 0.139(5) Uani 1 1 d DU
H11F H -0.1535 -0.6901 1.8821 0.166 Uiso 1 1 calc R
H11G H -0.1913 -0.7207 1.9049 0.166 Uiso 1 1 calc R
C114 C -0.1337(6) -0.6523(5) 1.9201(2) 0.144(5) Uani 1 1 d DU
H11H H -0.1605 -0.6392 1.9345 0.172 Uiso 1 1 calc R
H11I H -0.0993 -0.6788 1.9285 0.172 Uiso 1 1 calc R
C115 C -0.0619(9) -0.5685(6) 1.9287(3) 0.183(7) Uani 1 1 d DU
H11J H -0.0330 -0.5937 1.9411 0.220 Uiso 1 1 calc R
H11K H -0.0914 -0.5474 1.9398 0.220 Uiso 1 1 calc R
C116 C -0.0190(7) -0.5262(6) 1.9154(4) 0.187(7) Uani 1 1 d DU
H11L H 0.0147 -0.5101 1.9294 0.225 Uiso 1 1 calc R
H11M H 0.0046 -0.5464 1.9018 0.225 Uiso 1 1 calc R
C117 C -0.0199(6) -0.4369(5) 1.8895(3) 0.131(4) Uani 1 1 d DU
H11N H 0.0150 -0.4557 1.8803 0.157 Uiso 1 1 calc R
H11O H 0.0020 -0.4114 1.9038 0.157 Uiso 1 1 calc R
C118 C -0.0642(7) -0.4020(5) 1.8690(2) 0.128(4) Uani 1 1 d DU
H11P H -0.0364 -0.3777 1.8585 0.153 Uiso 1 1 calc R
H11Q H -0.0901 -0.4280 1.8560 0.153 Uiso 1 1 calc R
C119 C -0.1565(8) -0.3335(8) 1.8642(4) 0.216(10) Uani 1 1 d DU
H11R H -0.1675 -0.3538 1.8467 0.259 Uiso 1 1 calc R
H11S H -0.1370 -0.2960 1.8604 0.259 Uiso 1 1 calc R
C120 C -0.2196(8) -0.3247(12) 1.8781(4) 0.262(12) Uani 1 1 d DU
H12B H -0.2348 -0.3619 1.8846 0.314 Uiso 1 1 calc R
H12C H -0.2095 -0.2996 1.8942 0.314 Uiso 1 1 calc R
C121 C -0.3027(11) -0.3359(14) 1.8383(4) 0.307(13) Uani 1 1 d DU
H12D H -0.2702 -0.3650 1.8338 0.368 Uiso 1 1 calc R
H12E H -0.3153 -0.3128 1.8218 0.368 Uiso 1 1 calc R
C122 C -0.3638(11) -0.3657(11) 1.8464(4) 0.226(9) Uani 1 1 d DU
H12F H -0.4035 -0.3515 1.8349 0.271 Uiso 1 1 calc R
H12G H -0.3601 -0.4072 1.8431 0.271 Uiso 1 1 calc R
C123 C -0.3727(9) -0.3560(7) 1.8760(3) 0.175(7) Uani 1 1 d DU
H12H H -0.3890 -0.3166 1.8782 0.210 Uiso 1 1 calc R
H12I H -0.3291 -0.3596 1.8871 0.210 Uiso 1 1 calc R
C124 C -0.4209(8) -0.3977(7) 1.8862(3) 0.174(7) Uani 1 1 d DU
H12J H -0.4542 -0.3766 1.8954 0.209 Uiso 1 1 calc R
H12K H -0.3966 -0.4236 1.8997 0.209 Uiso 1 1 calc R
C125 C -0.4560(8) -0.4328(6) 1.8630(3) 0.156(6) Uani 1 1 d DU
H12L H -0.4229 -0.4483 1.8517 0.187 Uiso 1 1 calc R
H12M H -0.4869 -0.4080 1.8513 0.187 Uiso 1 1 calc R
C126 C -0.4946(6) -0.4817(5) 1.8741(4) 0.166(6) Uani 1 1 d DU
H12N H -0.5226 -0.4669 1.8877 0.200 Uiso 1 1 calc R
H12O H -0.5240 -0.4996 1.8591 0.200 Uiso 1 1 calc R
C127 C -0.4461(7) -0.5260(6) 1.8874(3) 0.161(6) Uani 1 1 d DU
H12P H -0.4109 -0.5066 1.8996 0.194 Uiso 1 1 calc R
H12Q H -0.4698 -0.5523 1.8986 0.194 Uiso 1 1 calc R
C128 C -0.4147(8) -0.5597(6) 1.8659(3) 0.156(6) Uani 1 1 d DU
H12R H -0.4500 -0.5757 1.8526 0.187 Uiso 1 1 calc R
H12S H -0.3871 -0.5340 1.8560 0.187 Uiso 1 1 calc R
O23 O -0.0983(8) -0.7211(7) 1.3788(4) 0.230(7) Uani 1 1 d DU
O24 O -0.2467(11) -0.8110(10) 1.3679(4) 0.328(12) Uani 1 1 d DU
O25 O -0.3920(15) -0.7413(13) 1.3890(6) 0.482(18) Uani 1 1 d DU
O26 O -0.4657(18) -0.5989(14) 1.3703(8) 0.498(19) Uani 1 1 d DU
O27 O -0.3667(12) -0.4800(12) 1.3609(6) 0.426(16) Uani 1 1 d DU
O28 O -0.2580(11) -0.4427(14) 1.3915(5) 0.366(14) Uani 1 1 d DU
C129 C -0.1693(9) -0.7314(9) 1.3761(6) 0.292(13) Uani 1 1 d DU
H12T H -0.1882 -0.7234 1.3571 0.351 Uiso 1 1 calc R
H12U H -0.1902 -0.7050 1.3882 0.351 Uiso 1 1 calc R
C130 C -0.1856(11) -0.7922(10) 1.3832(6) 0.286(13) Uani 1 1 d DU
H13B H -0.1489 -0.8176 1.3793 0.343 Uiso 1 1 calc R
H13C H -0.1897 -0.7948 1.4030 0.343 Uiso 1 1 calc R
C131 C -0.3047(11) -0.8107(13) 1.3825(6) 0.365(16) Uani 1 1 d DU
H13D H -0.2919 -0.7984 1.4015 0.438 Uiso 1 1 calc R
H13E H -0.3231 -0.8498 1.3828 0.438 Uiso 1 1 calc R
C132 C -0.3577(15) -0.7705(18) 1.3689(5) 0.415(19) Uani 1 1 d DU
H13F H -0.3366 -0.7420 1.3578 0.499 Uiso 1 1 calc R
H13G H -0.3901 -0.7926 1.3565 0.499 Uiso 1 1 calc R
C133 C -0.3954(16) -0.6797(13) 1.3865(9) 0.48(2) Uani 1 1 d DU
H13H H -0.3615 -0.6665 1.3749 0.571 Uiso 1 1 calc R
H13I H -0.3853 -0.6621 1.4047 0.571 Uiso 1 1 calc R
C134 C -0.4637(15) -0.6605(14) 1.3739(10) 0.50(2) Uani 1 1 d DU
H13J H -0.4747 -0.6793 1.3560 0.598 Uiso 1 1 calc R
H13K H -0.4974 -0.6721 1.3858 0.598 Uiso 1 1 calc R
C135 C -0.4144(18) -0.5759(13) 1.3553(12) 0.46(2) Uani 1 1 d DU
H13L H -0.4149 -0.5963 1.3377 0.558 Uiso 1 1 calc R
H13M H -0.3705 -0.5820 1.3659 0.558 Uiso 1 1 calc R
C136 C -0.4248(12) -0.5124(15) 1.3499(8) 0.44(2) Uani 1 1 d DU
H13N H -0.4334 -0.5057 1.3300 0.524 Uiso 1 1 calc R
H13O H -0.4640 -0.4992 1.3583 0.524 Uiso 1 1 calc R
C137 C -0.3051(12) -0.4957(18) 1.3509(6) 0.417(18) Uani 1 1 d DU
H13P H -0.2994 -0.4727 1.3345 0.501 Uiso 1 1 calc R
H13Q H -0.3072 -0.5364 1.3454 0.501 Uiso 1 1 calc R
C138 C -0.2458(13) -0.4866(16) 1.3720(9) 0.406(18) Uani 1 1 d DU
H13R H -0.2351 -0.5228 1.3818 0.488 Uiso 1 1 calc R
H13S H -0.2070 -0.4756 1.3628 0.488 Uiso 1 1 calc R
C139 C -0.2001(12) -0.4252(10) 1.4096(6) 0.330(15) Uani 1 1 d DU
H13T H -0.2137 -0.3979 1.4233 0.396 Uiso 1 1 calc R
H13U H -0.1684 -0.4054 1.3990 0.396 Uiso 1 1 calc R
C140 C -0.1659(11) -0.4765(15) 1.4243(6) 0.324(14) Uani 1 1 d DU
H14A H -0.1619 -0.4703 1.4442 0.389 Uiso 1 1 calc R
H14B H -0.1930 -0.5112 1.4200 0.389 Uiso 1 1 calc R
C141 C -0.0973(13) -0.4847(11) 1.4153(7) 0.294(13) Uani 1 1 d DU
H14C H -0.1015 -0.4898 1.3953 0.352 Uiso 1 1 calc R
H14D H -0.0703 -0.4501 1.4199 0.352 Uiso 1 1 calc R
C142 C -0.0624(12) -0.5361(10) 1.4289(4) 0.287(13) Uani 1 1 d DU
H14E H -0.0958 -0.5639 1.4339 0.344 Uiso 1 1 calc R
H14F H -0.0351 -0.5240 1.4459 0.344 Uiso 1 1 calc R
C143 C -0.0182(10) -0.5644(9) 1.4099(5) 0.277(12) Uani 1 1 d DU
H14G H -0.0157 -0.5399 1.3937 0.332 Uiso 1 1 calc R
H14H H 0.0273 -0.5689 1.4193 0.332 Uiso 1 1 calc R
C144 C -0.0463(12) -0.6224(9) 1.4010(4) 0.232(10) Uani 1 1 d DU
H14I H -0.0287 -0.6517 1.4144 0.278 Uiso 1 1 calc R
H14J H -0.0953 -0.6217 1.4005 0.278 Uiso 1 1 calc R
C145 C -0.0279(9) -0.6379(8) 1.3730(5) 0.213(9) Uani 1 1 d DU
H14K H 0.0171 -0.6550 1.3748 0.256 Uiso 1 1 calc R
H14L H -0.0273 -0.6031 1.3617 0.256 Uiso 1 1 calc R
C146 C -0.0778(10) -0.6803(10) 1.3591(4) 0.249(11) Uani 1 1 d DU
H14M H -0.1172 -0.6594 1.3505 0.299 Uiso 1 1 calc R
H14N H -0.0576 -0.7009 1.3447 0.299 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O3 Zn1 N6 96(4) . 1_556
O3 Zn1 O5 88.9(2) . .
N6 Zn1 O5 104(4) 1_556 .
O3 Zn1 O1 159.6(2) . .
N6 Zn1 O1 104(4) 1_556 .
O5 Zn1 O1 88.9(2) . .
O3 Zn1 O7 88.8(2) . .
N6 Zn1 O7 97(4) 1_556 .
O5 Zn1 O7 159.4(2) . .
O1 Zn1 O7 86.2(2) . .
O3 Zn1 Zn2 78.76(14) . .
N6 Zn1 Zn2 171(4) 1_556 .
O5 Zn1 Zn2 83.53(14) . .
O1 Zn1 Zn2 80.87(15) . .
O7 Zn1 Zn2 75.99(15) . .
O8 Zn2 N1 102.1(2) . .
O8 Zn2 O2 91.3(2) . .
N1 Zn2 O2 102.79(19) . .
O8 Zn2 O4 86.4(3) . .
N1 Zn2 O4 94.80(19) . .
O2 Zn2 O4 162.4(2) . .
O8 Zn2 O6 159.7(2) . .
N1 Zn2 O6 97.98(19) . .
O2 Zn2 O6 87.3(2) . .
O4 Zn2 O6 88.8(2) . .
O8 Zn2 Zn1 82.72(17) . .
N1 Zn2 Zn1 174.06(10) . .
O2 Zn2 Zn1 80.46(16) . .
O4 Zn2 Zn1 81.89(16) . .
O6 Zn2 Zn1 77.10(15) . .
O15 Zn3 O11 85.5(3) . .
O15 Zn3 O13 161.4(3) . .
O11 Zn3 O13 87.8(2) . .
O15 Zn3 O9 90.9(3) . .
O11 Zn3 O9 158.2(3) . .
O13 Zn3 O9 88.9(3) . .
O15 Zn3 N3 105.8(3) . .
O11 Zn3 N3 106.7(3) . .
O13 Zn3 N3 92.7(2) . .
O9 Zn3 N3 95.0(3) . .
O15 Zn3 Zn4 80.9(2) . .
O11 Zn3 Zn4 83.9(2) . .
O13 Zn3 Zn4 81.21(19) . .
O9 Zn3 Zn4 74.3(2) . .
N3 Zn3 Zn4 167.68(17) . .
O14 Zn4 O16 157.8(2) . .
O14 Zn4 O12 87.1(2) . .
O16 Zn4 O12 87.5(3) . .
O14 Zn4 O10 91.1(3) . .
O16 Zn4 O10 87.4(2) . .
O12 Zn4 O10 161.8(3) . .
O14 Zn4 N4 98.8(2) . .
O16 Zn4 N4 103.3(2) . .
O12 Zn4 N4 98.8(3) . .
O10 Zn4 N4 99.4(3) . .
O14 Zn4 Zn3 80.35(18) . .
O16 Zn4 Zn3 77.44(18) . .
O12 Zn4 Zn3 77.1(2) . .
O10 Zn4 Zn3 84.8(2) . .
N4 Zn4 Zn3 175.78(15) . .
C1 O1 Zn1 128.0(5) . .
C1 O2 Zn2 124.4(5) . .
C14 O3 Zn1 130.1(4) . .
C14 O4 Zn2 123.6(4) . .
C15 O5 Zn1 119.5(4) . .
C15 O6 Zn2 127.3(4) . .
C28 O7 Zn1 131.7(5) . .
C28 O8 Zn2 125.7(5) . .
C29 O9 Zn3 132.1(6) . .
C29 O10 Zn4 119.9(6) . .
C42 O11 Zn3 121.8(5) . .
C42 O12 Zn4 132.9(5) . .
C43 O13 Zn3 125.1(5) . .
C43 O14 Zn4 126.9(5) . .
C56 O15 Zn3 126.6(5) . .
C56 O16 Zn4 132.7(5) . .
O1 C1 O2 124.8(6) . .
O1 C1 C2 122.1(6) . .
O2 C1 C2 113.1(6) . .
C3 C2 C7 120.0 . .
C3 C2 C1 116.9(4) . .
C7 C2 C1 123.1(4) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 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 C8 119.4(3) . 3_455
C6 C5 C8 120.5(3) . 3_455
C7 C6 C5 120.0 . .
C7 C6 H6A 120.0 . .
C5 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 C5 121.2(12) . 3_545
C13 C8 C5 118.7(12) . 3_545
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C14 120.6(4) . .
C12 C11 C14 119.3(4) . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
O4 C14 O3 124.4(5) . .
O4 C14 C11 117.8(5) . .
O3 C14 C11 117.8(5) . .
O6 C15 O5 131.0(5) . .
O6 C15 C16 114.0(5) . .
O5 C15 C16 115.1(5) . .
C17 C16 C21 120.0 . .
C17 C16 C15 117.4(3) . .
C21 C16 C15 122.6(3) . .
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 C22 121.4(3) . 3
C20 C19 C22 118.5(3) . 3
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 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 C19 119.3(12) . 3_445
C27 C22 C19 120.6(11) . 3_445
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 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 118.9(4) . .
C26 C25 C28 121.1(4) . .
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 . .
O8 C28 O7 120.8(6) . .
O8 C28 C25 121.4(6) . .
O7 C28 C25 117.8(6) . .
O10 C29 O9 128.8(8) . .
O10 C29 C30 118.8(8) . .
O9 C29 C30 112.4(8) . .
C31 C30 C35 120.0 . .
C31 C30 C29 123.5(5) . .
C35 C30 C29 116.3(5) . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C36 122.9(5) . 3_455
C32 C33 C36 116.9(5) . 3_455
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35A 120.0 . .
C30 C35 H35A 120.0 . .
C37 C36 C41 120.0 . .
C37 C36 C33 123.8(17) . 3_545
C41 C36 C33 116.2(17) . 3_545
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C42 120.1(5) . .
C40 C39 C42 119.8(5) . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H41A 120.0 . .
C36 C41 H41A 120.0 . .
O12 C42 O11 123.7(7) . .
O12 C42 C39 119.8(6) . .
O11 C42 C39 116.4(6) . .
O14 C43 O13 124.6(7) . .
O14 C43 C44 119.3(6) . .
O13 C43 C44 115.8(6) . .
C45 C44 C49 120.0 . .
C45 C44 C43 121.3(5) . .
C49 C44 C43 118.7(5) . .
C44 C45 C46 120.0 . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46A 120.0 . .
C47 C46 H46A 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 C50 122.2(4) . 3
C46 C47 C50 117.8(4) . 3
C47 C48 C49 120.0 . .
C47 C48 H48A 120.0 . .
C49 C48 H48A 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49A 120.0 . .
C44 C49 H49A 120.0 . .
C51 C50 C55 120.0 . .
C51 C50 C47 122.2(16) . 3_445
C55 C50 C47 117.8(16) . 3_445
C52 C51 C50 120.0 . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 C56 120.9(5) . .
C54 C53 C56 119.1(5) . .
C55 C54 C53 120.0 . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C50 120.0 . .
C54 C55 H55A 120.0 . .
C50 C55 H55A 120.0 . .
O16 C56 O15 121.1(7) . .
O16 C56 C53 121.8(7) . .
O15 C56 C53 116.1(7) . .
C57 N1 C61 120.0 . .
C57 N1 Zn2 119.75(19) . .
C61 N1 Zn2 120.10(18) . .
N1 C57 C58 120.0 . .
N1 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 C62 120.5(4) . .
C58 C59 C62 119.5(4) . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C60 C61 N1 120.0 . .
C60 C61 H61A 120.0 . .
N1 C61 H61A 120.0 . .
C63 C62 C67 120.0 . .
C63 C62 C59 122.7(4) . .
C67 C62 C59 117.3(4) . .
C64 C63 C62 120.0 . .
C64 C63 C68 123.8(6) . .
C62 C63 C68 115.7(5) . .
C63 C64 C65 120.0 . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
N2 C65 C64 127.9(5) . .
N2 C65 C66 112.1(5) . .
C64 C65 C66 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66A 120.0 . .
C65 C66 H66A 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 C69 118.4(7) . .
C62 C67 C69 120.2(7) . .
C63 C68 H68A 109.5 . .
C63 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C63 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C65 N2 C70 114.9(6) . .
C65 N2 H2A 122.5 . .
C70 N2 H2A 122.5 . .
N2 C70 C71 102.7(7) . .
N2 C70 H70A 111.2 . .
C71 C70 H70A 111.2 . .
N2 C70 H70B 111.2 . .
C71 C70 H70B 111.2 . .
H70A C70 H70B 109.1 . .
C72 C71 C76 120.0 . .
C72 C71 C70 106.2(6) . .
C76 C71 C70 133.7(6) . .
C73 C72 C71 120.0 . .
C73 C72 H72A 120.0 . .
C71 C72 H72A 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 C77 118.8(7) . .
C74 C73 C77 121.1(7) . .
C75 C74 C73 120.0 . .
C75 C74 C79 119.7(4) . .
C73 C74 C79 120.3(4) . .
C74 C75 C76 120.0 . .
C74 C75 C78 122.4(5) . .
C76 C75 C78 117.3(5) . .
C75 C76 C71 120.0 . .
C75 C76 H76A 120.0 . .
C71 C76 H76A 120.0 . .
C73 C77 H77A 109.5 . .
C73 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C73 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 C83 120.0 . .
C80 C79 C74 117.8(4) . .
C83 C79 C74 122.1(4) . .
C81 C80 C79 120.0 . .
C81 C80 H80A 120.0 . .
C79 C80 H80A 120.0 . .
N3 C81 C80 120.0 . .
N3 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C81 N3 C82 120.0 . .
C81 N3 Zn3 119.2(3) . .
C82 N3 Zn3 120.5(3) . .
C83 C82 N3 120.0 . .
C83 C82 H82A 120.0 . .
N3 C82 H82A 120.0 . .
C82 C83 C79 120.0 . .
C82 C83 H83A 120.0 . .
C79 C83 H83A 120.0 . .
C84 N4 C88 120.0 . .
C84 N4 Zn4 120.0(3) . .
C88 N4 Zn4 119.9(3) . .
N4 C84 C85 120.0 . .
N4 C84 H84A 120.0 . .
C85 C84 H84A 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85A 120.0 . .
C84 C85 H85A 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 C89 120.1(6) . .
C87 C86 C89 119.7(6) . .
C88 C87 C86 120.0 . .
C88 C87 H87A 120.0 . .
C86 C87 H87A 120.0 . .
C87 C88 N4 120.0 . .
C87 C88 H88A 120.0 . .
N4 C88 H88A 120.0 . .
C90 C89 C94 120.0 . .
C90 C89 C86 118.6(9) . .
C94 C89 C86 121.3(9) . .
C89 C90 C91 120.0 . .
C89 C90 C95 118.5(13) . .
C91 C90 C95 116.6(13) . .
C92 C91 C90 120.0 . .
C92 C91 H91A 120.0 . .
C90 C91 H91A 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 N5 101.1(13) . .
C93 C92 N5 138.9(13) . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C93 C94 C89 120.0 . .
C93 C94 C96 118.6(14) . .
C89 C94 C96 121.4(14) . .
C90 C95 H95A 109.5 . .
C90 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C90 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C94 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C97 N5 C92 126(2) . .
C97 N5 H5A 117.1 . .
C92 N5 H5A 117.1 . .
N5 C97 C98 123(2) . .
N5 C97 H97A 106.7 . .
C98 C97 H97A 106.7 . .
N5 C97 H97B 106.7 . .
C98 C97 H97B 106.7 . .
H97A C97 H97B 106.6 . .
C99 C98 C103 120.0 . .
C99 C98 C97 140.9(12) . .
C103 C98 C97 98.9(12) . .
C98 C99 C100 120.0 . .
C98 C99 H99A 120.0 . .
C100 C99 H99A 120.0 . .
C101 C100 C99 120.0 . .
C101 C100 C104 125.5(7) . .
C99 C100 C104 114.0(7) . .
C100 C101 C102 120.0 . .
C100 C101 C106 117.2(5) . .
C102 C101 C106 122.8(5) . .
C103 C102 C101 120.0 . .
C103 C102 C105 115.9(14) . .
C101 C102 C105 124.0(14) . .
C102 C103 C98 120.0 . .
C102 C103 H10E 120.0 . .
C98 C103 H10E 120.0 . .
C100 C104 H10F 109.5 . .
C100 C104 H10G 109.5 . .
H10F C104 H10G 109.5 . .
C100 C104 H10H 109.5 . .
H10F C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C102 C105 H10I 109.5 . .
C102 C105 H10J 109.5 . .
H10I C105 H10J 109.5 . .
C102 C105 H10K 109.5 . .
H10I C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
C107 C106 C110 120.0 . .
C107 C106 C101 120.9(4) . .
C110 C106 C101 119.0(4) . .
C108 C107 C106 120.0 . .
C108 C107 H10B 120.0 . .
C106 C107 H10B 120.0 . .
C107 C108 N6 120.0 . .
C107 C108 H10C 120.0 . .
N6 C108 H10C 120.0 . .
C109 N6 C108 120.0 . .
C109 N6 Zn1 119.0(2) . 1_554
C108 N6 Zn1 120.2(2) . 1_554
C110 C109 N6 120.0 . .
C110 C109 H10D 120.0 . .
N6 C109 H10D 120.0 . .
C109 C110 C106 120.0 . .
C109 C110 H11A 120.0 . .
C106 C110 H11A 120.0 . .
C111 O17 C128 113.9(8) . .
C112 O18 C113 116.3(7) . .
C115 O19 C114 114.8(8) . .
C116 O20 C117 114.6(8) . .
C118 O21 C119 116.5(9) . .
C120 O22 C121 116.4(11) . .
O17 C111 C112 111.6(9) . .
O17 C111 H11B 109.3 . .
C112 C111 H11B 109.3 . .
O17 C111 H11C 109.3 . .
C112 C111 H11C 109.3 . .
H11B C111 H11C 108.0 . .
O18 C112 C111 112.0(8) . .
O18 C112 H11D 109.2 . .
C111 C112 H11D 109.2 . .
O18 C112 H11E 109.2 . .
C111 C112 H11E 109.2 . .
H11D C112 H11E 107.9 . .
O18 C113 C114 111.1(8) . .
O18 C113 H11F 109.4 . .
C114 C113 H11F 109.4 . .
O18 C113 H11G 109.4 . .
C114 C113 H11G 109.4 . .
H11F C113 H11G 108.0 . .
O19 C114 C113 110.6(8) . .
O19 C114 H11H 109.5 . .
C113 C114 H11H 109.5 . .
O19 C114 H11I 109.5 . .
C113 C114 H11I 109.5 . .
H11H C114 H11I 108.1 . .
O19 C115 C116 112.0(9) . .
O19 C115 H11J 109.2 . .
C116 C115 H11J 109.2 . .
O19 C115 H11K 109.2 . .
C116 C115 H11K 109.2 . .
H11J C115 H11K 107.9 . .
O20 C116 C115 111.7(9) . .
O20 C116 H11L 109.3 . .
C115 C116 H11L 109.3 . .
O20 C116 H11M 109.3 . .
C115 C116 H11M 109.3 . .
H11L C116 H11M 107.9 . .
O20 C117 C118 110.7(8) . .
O20 C117 H11N 109.5 . .
C118 C117 H11N 109.5 . .
O20 C117 H11O 109.5 . .
C118 C117 H11O 109.5 . .
H11N C117 H11O 108.1 . .
O21 C118 C117 111.6(8) . .
O21 C118 H11P 109.3 . .
C117 C118 H11P 109.3 . .
O21 C118 H11Q 109.3 . .
C117 C118 H11Q 109.3 . .
H11P C118 H11Q 108.0 . .
O21 C119 C120 109.3(10) . .
O21 C119 H11R 109.8 . .
C120 C119 H11R 109.8 . .
O21 C119 H11S 109.8 . .
C120 C119 H11S 109.8 . .
H11R C119 H11S 108.3 . .
O22 C120 C119 111.2(10) . .
O22 C120 H12B 109.4 . .
C119 C120 H12B 109.4 . .
O22 C120 H12C 109.4 . .
C119 C120 H12C 109.4 . .
H12B C120 H12C 108.0 . .
O22 C121 C122 112.3(9) . .
O22 C121 H12D 109.2 . .
C122 C121 H12D 109.2 . .
O22 C121 H12E 109.2 . .
C122 C121 H12E 109.2 . .
H12D C121 H12E 107.9 . .
C123 C122 C121 112.2(9) . .
C123 C122 H12F 109.2 . .
C121 C122 H12F 109.2 . .
C123 C122 H12G 109.2 . .
C121 C122 H12G 109.2 . .
H12F C122 H12G 107.9 . .
C122 C123 C124 112.3(8) . .
C122 C123 H12H 109.1 . .
C124 C123 H12H 109.1 . .
C122 C123 H12I 109.1 . .
C124 C123 H12I 109.1 . .
H12H C123 H12I 107.9 . .
C123 C124 C125 111.2(8) . .
C123 C124 H12J 109.4 . .
C125 C124 H12J 109.4 . .
C123 C124 H12K 109.4 . .
C125 C124 H12K 109.4 . .
H12J C124 H12K 108.0 . .
C124 C125 C126 110.5(8) . .
C124 C125 H12L 109.6 . .
C126 C125 H12L 109.6 . .
C124 C125 H12M 109.6 . .
C126 C125 H12M 109.6 . .
H12L C125 H12M 108.1 . .
C127 C126 C125 109.5(8) . .
C127 C126 H12N 109.8 . .
C125 C126 H12N 109.8 . .
C127 C126 H12O 109.8 . .
C125 C126 H12O 109.8 . .
H12N C126 H12O 108.2 . .
C128 C127 C126 110.7(8) . .
C128 C127 H12P 109.5 . .
C126 C127 H12P 109.5 . .
C128 C127 H12Q 109.5 . .
C126 C127 H12Q 109.5 . .
H12P C127 H12Q 108.1 . .
O17 C128 C127 110.8(9) . .
O17 C128 H12R 109.5 . .
C127 C128 H12R 109.5 . .
O17 C128 H12S 109.5 . .
C127 C128 H12S 109.5 . .
H12R C128 H12S 108.1 . .
C129 O23 C146 113.7(10) . .
C130 O24 C131 115.9(12) . .
C132 O25 C133 115.6(12) . .
C135 O26 C134 114.9(12) . .
C137 O27 C136 115.6(12) . .
C138 O28 C139 115.0(11) . .
O23 C129 C130 112.1(11) . .
O23 C129 H12T 109.2 . .
C130 C129 H12T 109.2 . .
O23 C129 H12U 109.2 . .
C130 C129 H12U 109.2 . .
H12T C129 H12U 107.9 . .
O24 C130 C129 111.2(11) . .
O24 C130 H13B 109.4 . .
C129 C130 H13B 109.4 . .
O24 C130 H13C 109.4 . .
C129 C130 H13C 109.4 . .
H13B C130 H13C 108.0 . .
O24 C131 C132 110.9(11) . .
O24 C131 H13D 109.5 . .
C132 C131 H13D 109.5 . .
O24 C131 H13E 109.5 . .
C132 C131 H13E 109.5 . .
H13D C131 H13E 108.1 . .
O25 C132 C131 111.1(11) . .
O25 C132 H13F 109.4 . .
C131 C132 H13F 109.4 . .
O25 C132 H13G 109.4 . .
C131 C132 H13G 109.4 . .
H13F C132 H13G 108.0 . .
O25 C133 C134 111.2(11) . .
O25 C133 H13H 109.4 . .
C134 C133 H13H 109.4 . .
O25 C133 H13I 109.4 . .
C134 C133 H13I 109.4 . .
H13H C133 H13I 108.0 . .
O26 C134 C133 110.8(11) . .
O26 C134 H13J 109.5 . .
C133 C134 H13J 109.5 . .
O26 C134 H13K 109.5 . .
C133 C134 H13K 109.5 . .
H13J C134 H13K 108.1 . .
O26 C135 C136 111.2(11) . .
O26 C135 H13L 109.4 . .
C136 C135 H13L 109.4 . .
O26 C135 H13M 109.4 . .
C136 C135 H13M 109.4 . .
H13L C135 H13M 108.0 . .
O27 C136 C135 110.8(11) . .
O27 C136 H13N 109.5 . .
C135 C136 H13N 109.5 . .
O27 C136 H13O 109.5 . .
C135 C136 H13O 109.5 . .
H13N C136 H13O 108.1 . .
O27 C137 C138 112.0(10) . .
O27 C137 H13P 109.2 . .
C138 C137 H13P 109.2 . .
O27 C137 H13Q 109.2 . .
C138 C137 H13Q 109.2 . .
H13P C137 H13Q 107.9 . .
O28 C138 C137 112.1(10) . .
O28 C138 H13R 109.2 . .
C137 C138 H13R 109.2 . .
O28 C138 H13S 109.2 . .
C137 C138 H13S 109.2 . .
H13R C138 H13S 107.9 . .
O28 C139 C140 111.1(10) . .
O28 C139 H13T 109.4 . .
C140 C139 H13T 109.4 . .
O28 C139 H13U 109.4 . .
C140 C139 H13U 109.4 . .
H13T C139 H13U 108.0 . .
C141 C140 C139 110.0(10) . .
C141 C140 H14A 109.7 . .
C139 C140 H14A 109.7 . .
C141 C140 H14B 109.7 . .
C139 C140 H14B 109.7 . .
H14A C140 H14B 108.2 . .
C142 C141 C140 111.5(10) . .
C142 C141 H14C 109.3 . .
C140 C141 H14C 109.3 . .
C142 C141 H14D 109.3 . .
C140 C141 H14D 109.3 . .
H14C C141 H14D 108.0 . .
C141 C142 C143 110.3(10) . .
C141 C142 H14E 109.6 . .
C143 C142 H14E 109.6 . .
C141 C142 H14F 109.6 . .
C143 C142 H14F 109.6 . .
H14E C142 H14F 108.1 . .
C144 C143 C142 109.8(10) . .
C144 C143 H14G 109.7 . .
C142 C143 H14G 109.7 . .
C144 C143 H14H 109.7 . .
C142 C143 H14H 109.7 . .
H14G C143 H14H 108.2 . .
C145 C144 C143 110.7(10) . .
C145 C144 H14I 109.5 . .
C143 C144 H14I 109.5 . .
C145 C144 H14J 109.5 . .
C143 C144 H14J 109.5 . .
H14I C144 H14J 108.1 . .
C144 C145 C146 110.2(8) . .
C144 C145 H14K 109.6 . .
C146 C145 H14K 109.6 . .
C144 C145 H14L 109.6 . .
C146 C145 H14L 109.6 . .
H14K C145 H14L 108.1 . .
O23 C146 C145 110.6(9) . .
O23 C146 H14M 109.5 . .
C145 C146 H14M 109.5 . .
O23 C146 H14N 109.5 . .
C145 C146 H14N 109.5 . .
H14M C146 H14N 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.999(4) .
Zn1 N6 2.00(2) 1_556
Zn1 O5 2.021(5) .
Zn1 O1 2.024(5) .
Zn1 O7 2.033(5) .
Zn1 Zn2 2.913(3) .
Zn2 O8 2.000(6) .
Zn2 N1 2.007(3) .
Zn2 O2 2.024(5) .
Zn2 O4 2.045(5) .
Zn2 O6 2.055(5) .
Zn3 O15 1.990(6) .
Zn3 O11 2.023(6) .
Zn3 O13 2.024(6) .
Zn3 O9 2.028(7) .
Zn3 N3 2.034(4) .
Zn3 Zn4 2.906(3) .
Zn4 O14 2.012(6) .
Zn4 O16 2.014(6) .
Zn4 O12 2.020(6) .
Zn4 O10 2.024(6) .
Zn4 N4 2.049(4) .
O1 C1 1.204(9) .
O2 C1 1.355(9) .
O3 C14 1.278(8) .
O4 C14 1.264(8) .
O5 C15 1.245(8) .
O6 C15 1.218(8) .
O7 C28 1.273(9) .
O8 C28 1.257(9) .
O9 C29 1.239(10) .
O10 C29 1.170(10) .
O11 C42 1.311(9) .
O12 C42 1.232(9) .
O13 C43 1.285(9) .
O14 C43 1.268(9) .
O15 C56 1.286(10) .
O16 C56 1.198(9) .
C1 C2 1.489(8) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9300 .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 C6 1.3900 .
C5 C8 1.509(4) 3_455
C6 C7 1.3900 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C8 C5 1.509(4) 3_545
C9 C10 1.3900 .
C9 H9A 0.9300 .
C10 C11 1.3899 .
C10 H10A 0.9300 .
C11 C12 1.3901 .
C11 C14 1.473(6) .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.572(6) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9300 .
C18 C19 1.3900 .
C18 H18A 0.9300 .
C19 C20 1.3900 .
C19 C22 1.495(4) 3
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 C19 1.495(4) 3_445
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 C28 1.475(7) .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C29 C30 1.494(9) .
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 C36 1.574(6) 3_455
C34 C35 1.3900 .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 C33 1.573(8) 3_545
C37 C38 1.3900 .
C37 H37A 0.9300 .
C38 C39 1.3900 .
C38 H38A 0.9300 .
C39 C40 1.3900 .
C39 C42 1.496(8) .
C40 C41 1.3900 .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C43 C44 1.547(8) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45A 0.9300 .
C46 C47 1.3900 .
C46 H46A 0.9300 .
C47 C48 1.3900 .
C47 C50 1.482(5) 3
C48 C49 1.3900 .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C51 1.3900 .
C50 C55 1.3900 .
C50 C47 1.482(5) 3_445
C51 C52 1.3900 .
C51 H51A 0.9300 .
C52 C53 1.3900 .
C52 H52A 0.9300 .
C53 C54 1.3900 .
C53 C56 1.467(8) .
C54 C55 1.3900 .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
N1 C57 1.3900 .
N1 C61 1.3900 .
C57 C58 1.3900 .
C57 H57A 0.9300 .
C58 C59 1.3900 .
C58 H58A 0.9300 .
C59 C60 1.3900 .
C59 C62 1.517(5) .
C60 C61 1.3900 .
C60 H60A 0.9300 .
C61 H61A 0.9300 .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C63 C68 1.507(12) .
C64 C65 1.3900 .
C64 H64A 0.9300 .
C65 N2 1.382(8) .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 H66A 0.9300 .
C67 C69 1.513(13) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
N2 C70 1.480(11) .
N2 H2A 0.8600 .
C70 C71 1.541(10) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C72 H72A 0.9300 .
C73 C74 1.3900 .
C73 C77 1.528(12) .
C74 C75 1.3900 .
C74 C79 1.480(5) .
C75 C76 1.3900 .
C75 C78 1.489(10) .
C76 H76A 0.9300 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 C80 1.3900 .
C79 C83 1.3900 .
C80 C81 1.3900 .
C80 H80A 0.9300 .
C81 N3 1.3900 .
C81 H81A 0.9300 .
N3 C82 1.3900 .
C82 C83 1.3900 .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
N4 C84 1.3900 .
N4 C88 1.3900 .
C84 C85 1.3900 .
C84 H84A 0.9300 .
C85 C86 1.3900 .
C85 H85A 0.9300 .
C86 C87 1.3900 .
C86 C89 1.431(10) .
C87 C88 1.3900 .
C87 H87A 0.9300 .
C88 H88A 0.9300 .
C89 C90 1.3900 .
C89 C94 1.3900 .
C90 C91 1.3900 .
C90 C95 1.517(16) .
C91 C92 1.3900 .
C91 H91A 0.9300 .
C92 C93 1.3900 .
C92 N5 1.57(2) .
C93 C94 1.3900 .
C93 H93A 0.9300 .
C94 C96 1.504(17) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
N5 C97 1.04(2) .
N5 H5A 0.8600 .
C97 C98 1.547(18) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99 1.3900 .
C98 C103 1.3900 .
C99 C100 1.3900 .
C99 H99A 0.9300 .
C100 C101 1.3900 .
C100 C104 1.499(12) .
C101 C102 1.3900 .
C101 C106 1.486(6) .
C102 C103 1.3900 .
C102 C105 1.518(16) .
C103 H10E 0.9300 .
C104 H10F 0.9600 .
C104 H10G 0.9600 .
C104 H10H 0.9600 .
C105 H10I 0.9600 .
C105 H10J 0.9600 .
C105 H10K 0.9600 .
C106 C107 1.3900 .
C106 C110 1.3900 .
C107 C108 1.3900 .
C107 H10B 0.9300 .
C108 N6 1.3900 .
C108 H10C 0.9300 .
N6 C109 1.3900 .
N6 Zn1 2.004(4) 1_554
C109 C110 1.3900 .
C109 H10D 0.9300 .
C110 H11A 0.9300 .
O17 C111 1.424(9) .
O17 C128 1.428(9) .
O18 C112 1.415(8) .
O18 C113 1.420(8) .
O19 C115 1.420(9) .
O19 C114 1.433(8) .
O20 C116 1.427(9) .
O20 C117 1.429(8) .
O21 C118 1.406(8) .
O21 C119 1.424(9) .
O22 C120 1.413(10) .
O22 C121 1.414(10) .
C111 C112 1.481(8) .
C111 H11B 0.9700 .
C111 H11C 0.9700 .
C112 H11D 0.9700 .
C112 H11E 0.9700 .
C113 C114 1.490(8) .
C113 H11F 0.9700 .
C113 H11G 0.9700 .
C114 H11H 0.9700 .
C114 H11I 0.9700 .
C115 C116 1.486(9) .
C115 H11J 0.9700 .
C115 H11K 0.9700 .
C116 H11L 0.9700 .
C116 H11M 0.9700 .
C117 C118 1.483(8) .
C117 H11N 0.9700 .
C117 H11O 0.9700 .
C118 H11P 0.9700 .
C118 H11Q 0.9700 .
C119 C120 1.503(10) .
C119 H11R 0.9700 .
C119 H11S 0.9700 .
C120 H12B 0.9700 .
C120 H12C 0.9700 .
C121 C122 1.486(9) .
C121 H12D 0.9700 .
C121 H12E 0.9700 .
C122 C123 1.478(9) .
C122 H12F 0.9700 .
C122 H12G 0.9700 .
C123 C124 1.481(8) .
C123 H12H 0.9700 .
C123 H12I 0.9700 .
C124 C125 1.489(9) .
C124 H12J 0.9700 .
C124 H12K 0.9700 .
C125 C126 1.495(9) .
C125 H12L 0.9700 .
C125 H12M 0.9700 .
C126 C127 1.493(9) .
C126 H12N 0.9700 .
C126 H12O 0.9700 .
C127 C128 1.490(9) .
C127 H12P 0.9700 .
C127 H12Q 0.9700 .
C128 H12R 0.9700 .
C128 H12S 0.9700 .
O23 C129 1.422(10) .
O23 C146 1.430(10) .
O24 C130 1.415(10) .
O24 C131 1.420(10) .
O25 C132 1.421(10) .
O25 C133 1.421(10) .
O26 C135 1.421(10) .
O26 C134 1.424(10) .
O27 C137 1.415(10) .
O27 C136 1.425(10) .
O28 C138 1.420(10) .
O28 C139 1.423(10) .
C129 C130 1.483(10) .
C129 H12T 0.9700 .
C129 H12U 0.9700 .
C130 H13B 0.9700 .
C130 H13C 0.9700 .
C131 C132 1.493(10) .
C131 H13D 0.9700 .
C131 H13E 0.9700 .
C132 H13F 0.9700 .
C132 H13G 0.9700 .
C133 C134 1.490(10) .
C133 H13H 0.9700 .
C133 H13I 0.9700 .
C134 H13J 0.9700 .
C134 H13K 0.9700 .
C135 C136 1.491(10) .
C135 H13L 0.9700 .
C135 H13M 0.9700 .
C136 H13N 0.9700 .
C136 H13O 0.9700 .
C137 C138 1.484(10) .
C137 H13P 0.9700 .
C137 H13Q 0.9700 .
C138 H13R 0.9700 .
C138 H13S 0.9700 .
C139 C140 1.497(10) .
C139 H13T 0.9700 .
C139 H13U 0.9700 .
C140 C141 1.490(10) .
C140 H14A 0.9700 .
C140 H14B 0.9700 .
C141 C142 1.485(10) .
C141 H14C 0.9700 .
C141 H14D 0.9700 .
C142 C143 1.495(10) .
C142 H14E 0.9700 .
C142 H14F 0.9700 .
C143 C144 1.489(10) .
C143 H14G 0.9700 .
C143 H14H 0.9700 .
C144 C145 1.488(10) .
C144 H14I 0.9700 .
C144 H14J 0.9700 .
C145 C146 1.492(9) .
C145 H14K 0.9700 .
C145 H14L 0.9700 .
C146 H14M 0.9700 .
C146 H14N 0.9700 .
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 -0.011 -0.062 -0.002 10934 4287 ' '
