 
data_JLU-MOF66
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           'C37.50 H42.50 N23.50 O13.50 Zn5' 
_chemical_formula_sum
 'C37.50 H42.50 N23.50 O13.50 Zn5' 
_chemical_formula_weight          1365.30

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    14.406(3)
_cell_length_b                    15.241(3)
_cell_length_c                    16.333(3)
_cell_angle_alpha                 97.60(3)
_cell_angle_beta                  95.92(3)
_cell_angle_gamma                 106.86(3)
_cell_volume                      3364.1(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     21793
_cell_measurement_theta_min       1.272
_cell_measurement_theta_max       25.056
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.348          
_exptl_crystal_F_000              1380
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.19
_exptl_absorpt_coefficient_mu     1.823
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.5357
_exptl_absorpt_correction_T_max   0.5518
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  '20.00cm'
_diffrn_reflns_number             21793
_diffrn_reflns_av_unetI/netI      0.0570
_diffrn_reflns_av_R_equivalents   0.0308
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.272
_diffrn_reflns_theta_max          25.056
_diffrn_reflns_theta_full         25.056
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  0.990
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   0.990
_diffrn_reflns_point_group_measured_fraction_max   0.990
_diffrn_reflns_point_group_measured_fraction_full  0.990
_reflns_number_total              11818
_reflns_number_gt                 8251
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          11818
_refine_ls_number_parameters      622
_refine_ls_number_restraints      48
_refine_ls_R_factor_all           0.0639
_refine_ls_R_factor_gt            0.0449
_refine_ls_wR_factor_ref          0.1301
_refine_ls_wR_factor_gt           0.1234
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.068
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Zn1 Zn 0.78800(3) 0.61645(3) 0.09559(3) 0.03485(13) Uani 1 1 d . . . . .
Zn2 Zn 1.02038(4) 0.66013(4) 0.22102(3) 0.05421(16) Uani 1 1 d . . . . .
Zn3 Zn 0.60319(4) 0.60899(4) 0.23515(3) 0.05024(15) Uani 1 1 d . . . . .
Zn4 Zn 0.80837(4) 0.79869(3) -0.03460(3) 0.04783(15) Uani 1 1 d . . . . .
Zn5 Zn 0.72272(4) 0.39611(3) -0.03625(3) 0.04558(15) Uani 1 1 d . . . . .
O1 O 1.1557(2) 0.6694(2) 0.2554(2) 0.0724(11) Uani 1 1 d . . . . .
O2 O 1.1291(3) 0.7819(3) 0.3341(3) 0.0908(12) Uani 1 1 d . U . . .
O3 O 1.6000(3) 0.7157(3) 0.3692(2) 0.0752(10) Uani 1 1 d . U . . .
O4 O 1.4868(2) 0.6435(2) 0.26291(19) 0.0581(8) Uani 1 1 d . . . . .
O5 O 1.7952(3) 0.9305(2) 0.9597(2) 0.0651(9) Uani 1 1 d . . . . .
O6 O 1.6980(3) 0.8187(2) 0.8641(2) 0.0676(10) Uani 1 1 d . . . . .
O7 O 1.7372(3) 1.2389(3) 0.9950(3) 0.0833(11) Uani 1 1 d . U . . .
O8 O 1.6698(2) 1.28022(19) 0.88674(18) 0.0559(8) Uani 1 1 d . . . . .
O9 O 0.5648(4) 0.4940(3) 0.3086(3) 0.1043(14) Uani 1 1 d . U . . .
O10 O 0.9163(4) 0.8326(4) -0.1203(3) 0.1002(14) Uani 1 1 d . U . . .
N1 N 0.9021(3) 0.6479(3) 0.2794(2) 0.0510(9) Uani 1 1 d . . . . .
N2 N 0.8158(2) 0.6330(2) 0.2318(2) 0.0402(8) Uani 1 1 d . . . . .
N3 N 0.7472(3) 0.6305(2) 0.2810(2) 0.0488(9) Uani 1 1 d . . . . .
N4 N 1.0034(3) 0.7521(3) 0.1472(2) 0.0505(9) Uani 1 1 d . . . . .
N5 N 0.9193(2) 0.7358(2) 0.0966(2) 0.0423(8) Uani 1 1 d . . . . .
N6 N 0.9260(3) 0.8058(2) 0.0546(2) 0.0487(9) Uani 1 1 d . . . . .
N7 N 0.9659(2) 0.5406(2) 0.1336(2) 0.0464(9) Uani 1 1 d . . . . .
N8 N 0.8789(2) 0.5242(2) 0.0889(2) 0.0407(8) Uani 1 1 d . . . . .
N9 N 0.8549(2) 0.4426(2) 0.0387(2) 0.0422(8) Uani 1 1 d . . . . .
N10 N 0.6405(3) 0.7114(2) 0.1544(2) 0.0482(9) Uani 1 1 d . . . . .
N11 N 0.7038(2) 0.7087(2) 0.1016(2) 0.0425(8) Uani 1 1 d . . . . .
N12 N 0.7115(3) 0.7774(2) 0.0574(2) 0.0448(8) Uani 1 1 d . . . . .
N13 N 0.5815(3) 0.5039(2) 0.1348(2) 0.0492(9) Uani 1 1 d . . . . .
N14 N 0.6543(2) 0.5002(2) 0.0933(2) 0.0405(8) Uani 1 1 d . . . . .
N15 N 0.6284(3) 0.4213(2) 0.0389(2) 0.0510(9) Uani 1 1 d . . . . .
N16 N 0.7710(3) 0.6595(2) -0.0868(2) 0.0424(8) Uani 1 1 d . . . . .
N17 N 0.7647(2) 0.5923(2) -0.04151(19) 0.0383(8) Uani 1 1 d . . . . .
N18 N 0.7382(3) 0.5103(2) -0.0925(2) 0.0445(8) Uani 1 1 d . . . . .
N19 N 1.5144(2) 0.9106(2) 0.6160(2) 0.0413(8) Uani 1 1 d . . . . .
N20 N 1.4007(3) 0.9720(3) 0.5834(2) 0.0600(11) Uani 1 1 d . . . . .
H20' H 1.352468 0.982565 0.555186 0.072 Uiso 1 1 calc R U . . .
N21 N 1.4461(3) 1.0194(3) 0.6605(2) 0.0629(11) Uani 1 1 d . . . . .
C1 C 0.8870(4) 0.6552(4) 0.3591(3) 0.0716(15) Uani 1 1 d . . . . .
H1 H 0.934610 0.665704 0.405376 0.086 Uiso 1 1 calc R U . . .
C2 C 0.7911(4) 0.6447(4) 0.3609(3) 0.0675(14) Uani 1 1 d . . . . .
H2 H 0.760759 0.646904 0.408334 0.081 Uiso 1 1 calc R U . . .
C3 C 1.0636(4) 0.8336(4) 0.1358(3) 0.0676(14) Uani 1 1 d . . . . .
H3 H 1.127154 0.862502 0.163430 0.081 Uiso 1 1 calc R U . . .
C4 C 1.0164(4) 0.8662(3) 0.0777(3) 0.0662(14) Uani 1 1 d . . . . .
H4 H 1.041757 0.920969 0.057148 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9973(4) 0.4679(4) 0.1107(3) 0.0602(13) Uani 1 1 d . . . . .
H5 H 1.056523 0.460778 0.132163 0.072 Uiso 1 1 calc R U . . .
C6 C 0.9292(3) 0.4070(3) 0.0516(3) 0.0546(12) Uani 1 1 d . . . . .
H6 H 0.932726 0.350592 0.024549 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6066(4) 0.7828(4) 0.1423(3) 0.0678(15) Uani 1 1 d . . . . .
H7 H 0.559481 0.800312 0.169474 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6536(4) 0.8247(3) 0.0834(3) 0.0615(13) Uani 1 1 d . . . . .
H8 H 0.646156 0.877574 0.064624 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5073(4) 0.4267(4) 0.1067(4) 0.0772(17) Uani 1 1 d . . . . .
H9 H 0.446587 0.411056 0.125158 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5362(4) 0.3744(4) 0.0460(4) 0.0783(17) Uani 1 1 d . . . . .
H10 H 0.498859 0.316828 0.015306 0.094 Uiso 1 1 calc R U . . .
C11 C 0.7487(4) 0.6201(3) -0.1669(3) 0.0573(12) Uani 1 1 d . . . . .
H11 H 0.748085 0.651015 -0.212304 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7268(4) 0.5267(3) -0.1705(3) 0.0573(12) Uani 1 1 d . . . . .
H12 H 0.707400 0.482082 -0.218751 0.069 Uiso 1 1 calc R U . . .
C13 C 1.4409(3) 0.9071(3) 0.5578(3) 0.0409(10) Uani 1 1 d . . . . .
C14 C 1.5136(3) 0.9789(3) 0.6766(2) 0.0419(10) Uani 1 1 d . . . . .
C15 C 1.4097(3) 0.8445(3) 0.4767(2) 0.0380(9) Uani 1 1 d . . . . .
C16 C 1.3157(3) 0.8246(3) 0.4340(3) 0.0422(10) Uani 1 1 d . . . . .
H16 H 1.272013 0.852550 0.455835 0.051 Uiso 1 1 calc R U . . .
C17 C 1.2866(3) 0.7634(3) 0.3589(3) 0.0426(10) Uani 1 1 d . . . . .
C18 C 1.3525(3) 0.7232(3) 0.3263(2) 0.0402(9) Uani 1 1 d . . . . .
H18 H 1.333558 0.682713 0.275494 0.048 Uiso 1 1 calc R U . . .
C19 C 1.4463(3) 0.7427(3) 0.3686(2) 0.0354(9) Uani 1 1 d . . . . .
C20 C 1.4746(3) 0.8039(3) 0.4436(2) 0.0406(9) Uani 1 1 d . . . . .
H20 H 1.537890 0.817691 0.471977 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1846(3) 0.7379(3) 0.3135(3) 0.0550(12) Uani 1 1 d . . . . .
C22 C 1.5167(3) 0.6986(3) 0.3317(3) 0.0482(11) Uani 1 1 d . . . . .
C23 C 1.5810(3) 1.0074(3) 0.7562(2) 0.0409(10) Uani 1 1 d . . . . .
C24 C 1.6214(3) 0.9442(3) 0.7891(3) 0.0436(10) Uani 1 1 d . . . . .
H24 H 1.605457 0.883752 0.760194 0.052 Uiso 1 1 calc R U . . .
C25 C 1.6844(3) 0.9699(3) 0.8634(2) 0.0412(10) Uani 1 1 d . . . . .
C26 C 1.7063(3) 1.0593(3) 0.9066(3) 0.0453(10) Uani 1 1 d . . . . .
H26 H 1.748412 1.076849 0.957080 0.054 Uiso 1 1 calc R U . . .
C27 C 1.6666(3) 1.1233(3) 0.8761(2) 0.0405(10) Uani 1 1 d . . . . .
C28 C 1.6044(3) 1.0970(3) 0.8012(2) 0.0401(10) Uani 1 1 d . . . . .
H28 H 1.577682 1.139749 0.780470 0.048 Uiso 1 1 calc R U . . .
C29 C 1.7281(4) 0.9014(3) 0.8971(3) 0.0513(11) Uani 1 1 d . . . . .
C30 C 1.6933(3) 1.2195(3) 0.9220(3) 0.0496(11) Uani 1 1 d . . . . .
C31 C 0.5188(8) 0.4645(7) 0.3471(6) 0.144(3) Uani 1 1 d . U . . .
C32 C 0.9899(14) 0.8713(13) -0.1255(11) 0.120(5) Uani 0.5 1 d . U P A 1
C32' C 0.9615(11) 0.8001(11) -0.1394(9) 0.096(4) Uani 0.5 1 d . U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Zn1 N11 2.106(3) . ?
Zn1 N8 2.181(3) . ?
Zn1 N2 2.186(3) . ?
Zn1 N17 2.195(3) . ?
Zn1 N14 2.200(3) . ?
Zn1 N5 2.208(3) . ?
Zn2 O1 1.930(3) . ?
Zn2 N1 2.011(4) . ?
Zn2 N4 2.015(4) . ?
Zn2 N7 2.055(4) . ?
Zn2 O2 2.474(4) . ?
Zn2 C21 2.539(5) . ?
Zn3 O4 1.975(3) 1_455 ?
Zn3 N3 2.048(4) . ?
Zn3 N13 2.064(4) . ?
Zn3 N10 2.160(4) . ?
Zn3 O9 2.224(5) . ?
Zn3 C22 2.594(4) 1_455 ?
Zn4 N16 2.069(3) . ?
Zn4 N6 2.085(4) . ?
Zn4 O5 2.085(3) 1_454 ?
Zn4 N12 2.147(4) . ?
Zn4 O10 2.195(5) . ?
Zn4 O6 2.287(3) 1_454 ?
Zn4 C29 2.505(4) 1_454 ?
Zn5 O8 1.928(3) 1_444 ?
Zn5 N15 2.006(4) . ?
Zn5 N9 2.034(4) . ?
Zn5 N18 2.041(4) . ?
Zn5 C30 2.585(4) 1_444 ?
O1 C21 1.252(5) . ?
O2 C21 1.229(5) . ?
O3 C22 1.229(5) . ?
O4 C22 1.263(5) . ?
O5 C29 1.267(5) . ?
O6 C29 1.234(5) . ?
O7 C30 1.246(5) . ?
O8 C30 1.259(5) . ?
O9 C31 1.012(10) . ?
O10 C32' 0.977(14) . ?
O10 C32 1.072(18) . ?
N1 C1 1.336(6) . ?
N1 N2 1.340(4) . ?
N2 N3 1.332(4) . ?
N3 C2 1.350(6) . ?
N4 N5 1.334(5) . ?
N4 C3 1.342(6) . ?
N5 N6 1.328(5) . ?
N6 C4 1.341(6) . ?
N7 N8 1.322(4) . ?
N7 C5 1.338(5) . ?
N8 N9 1.327(4) . ?
N9 C6 1.344(5) . ?
N10 N11 1.324(4) . ?
N10 C7 1.344(5) . ?
N11 N12 1.333(5) . ?
N12 C8 1.319(5) . ?
N13 N14 1.316(4) . ?
N13 C9 1.329(6) . ?
N14 N15 1.328(4) . ?
N15 C10 1.339(6) . ?
N16 N17 1.329(4) . ?
N16 C11 1.330(5) . ?
N17 N18 1.335(4) . ?
N18 C12 1.333(6) . ?
N19 C13 1.331(5) . ?
N19 C14 1.342(5) . ?
N20 C13 1.328(5) . ?
N20 N21 1.360(5) . ?
N20 H20' 0.8600 . ?
N21 C14 1.316(5) . ?
C1 C2 1.348(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.341(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.340(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.355(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.470(5) . ?
C14 C23 1.473(5) . ?
C15 C20 1.380(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 C21 1.493(6) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(5) . ?
C19 C22 1.502(5) . ?
C20 H20 0.9300 . ?
C23 C28 1.391(5) . ?
C23 C24 1.397(6) . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 C29 1.500(6) . ?
C26 C27 1.386(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(5) . ?
C27 C30 1.478(5) . ?
C28 H28 0.9300 . ?
 
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
 _geom_angle_publ_flag
N11 Zn1 N8 178.33(13) . . ?
N11 Zn1 N2 91.58(13) . . ?
N8 Zn1 N2 88.63(12) . . ?
N11 Zn1 N17 92.24(13) . . ?
N8 Zn1 N17 87.56(12) . . ?
N2 Zn1 N17 176.14(11) . . ?
N11 Zn1 N14 89.40(13) . . ?
N8 Zn1 N14 92.26(12) . . ?
N2 Zn1 N14 89.88(13) . . ?
N17 Zn1 N14 89.64(13) . . ?
N11 Zn1 N5 88.88(13) . . ?
N8 Zn1 N5 89.47(12) . . ?
N2 Zn1 N5 90.77(13) . . ?
N17 Zn1 N5 89.83(13) . . ?
N14 Zn1 N5 178.17(12) . . ?
O1 Zn2 N1 134.76(16) . . ?
O1 Zn2 N4 113.68(16) . . ?
N1 Zn2 N4 100.06(15) . . ?
O1 Zn2 N7 105.09(14) . . ?
N1 Zn2 N7 98.43(15) . . ?
N4 Zn2 N7 98.46(14) . . ?
O1 Zn2 O2 56.96(13) . . ?
N1 Zn2 O2 93.09(14) . . ?
N4 Zn2 O2 93.68(14) . . ?
N7 Zn2 O2 161.51(13) . . ?
O1 Zn2 C21 28.62(13) . . ?
N1 Zn2 C21 115.25(15) . . ?
N4 Zn2 C21 105.58(16) . . ?
N7 Zn2 C21 133.53(14) . . ?
O2 Zn2 C21 28.35(13) . . ?
O4 Zn3 N3 141.48(14) 1_455 . ?
O4 Zn3 N13 117.05(14) 1_455 . ?
N3 Zn3 N13 100.93(14) . . ?
O4 Zn3 N10 93.42(13) 1_455 . ?
N3 Zn3 N10 92.71(14) . . ?
N13 Zn3 N10 90.13(14) . . ?
O4 Zn3 O9 89.55(17) 1_455 . ?
N3 Zn3 O9 87.58(17) . . ?
N13 Zn3 O9 84.76(17) . . ?
N10 Zn3 O9 174.84(15) . . ?
O4 Zn3 C22 28.13(13) 1_455 1_455 ?
N3 Zn3 C22 113.35(14) . 1_455 ?
N13 Zn3 C22 144.69(14) . 1_455 ?
N10 Zn3 C22 96.24(14) . 1_455 ?
O9 Zn3 C22 88.36(16) . 1_455 ?
N16 Zn4 N6 98.98(14) . . ?
N16 Zn4 O5 149.18(13) . 1_454 ?
N6 Zn4 O5 111.05(14) . 1_454 ?
N16 Zn4 N12 95.23(13) . . ?
N6 Zn4 N12 90.21(14) . . ?
O5 Zn4 N12 91.53(14) 1_454 . ?
N16 Zn4 O10 89.73(17) . . ?
N6 Zn4 O10 86.49(17) . . ?
O5 Zn4 O10 85.47(17) 1_454 . ?
N12 Zn4 O10 174.42(16) . . ?
N16 Zn4 O6 89.64(13) . 1_454 ?
N6 Zn4 O6 168.85(13) . 1_454 ?
O5 Zn4 O6 59.72(12) 1_454 1_454 ?
N12 Zn4 O6 96.06(13) . 1_454 ?
O10 Zn4 O6 86.49(17) . 1_454 ?
N16 Zn4 C29 119.00(15) . 1_454 ?
N6 Zn4 C29 141.10(15) . 1_454 ?
O5 Zn4 C29 30.32(14) 1_454 1_454 ?
N12 Zn4 C29 94.13(14) . 1_454 ?
O10 Zn4 C29 85.65(17) . 1_454 ?
O6 Zn4 C29 29.40(13) 1_454 1_454 ?
O8 Zn5 N15 113.26(14) 1_444 . ?
O8 Zn5 N9 127.09(13) 1_444 . ?
N15 Zn5 N9 104.10(14) . . ?
O8 Zn5 N18 113.34(13) 1_444 . ?
N15 Zn5 N18 96.91(14) . . ?
N9 Zn5 N18 97.14(14) . . ?
O8 Zn5 C30 27.83(13) 1_444 1_444 ?
N15 Zn5 C30 111.27(15) . 1_444 ?
N9 Zn5 C30 104.19(14) . 1_444 ?
N18 Zn5 C30 138.65(14) . 1_444 ?
C21 O1 Zn2 103.8(3) . . ?
C21 O2 Zn2 78.8(3) . . ?
C22 O4 Zn3 104.3(3) . 1_655 ?
C29 O5 Zn4 93.5(3) . 1_656 ?
C29 O6 Zn4 85.2(3) . 1_656 ?
C30 O8 Zn5 106.5(3) . 1_666 ?
C31 O9 Zn3 144.6(7) . . ?
C32' O10 Zn4 130.5(10) . . ?
C32 O10 Zn4 145.1(11) . . ?
C1 N1 N2 107.6(4) . . ?
C1 N1 Zn2 135.0(3) . . ?
N2 N1 Zn2 117.3(3) . . ?
N3 N2 N1 108.8(3) . . ?
N3 N2 Zn1 124.3(3) . . ?
N1 N2 Zn1 126.9(3) . . ?
N2 N3 C2 107.8(4) . . ?
N2 N3 Zn3 122.6(3) . . ?
C2 N3 Zn3 129.6(3) . . ?
N5 N4 C3 107.1(4) . . ?
N5 N4 Zn2 120.5(3) . . ?
C3 N4 Zn2 132.4(3) . . ?
N6 N5 N4 109.3(3) . . ?
N6 N5 Zn1 127.1(3) . . ?
N4 N5 Zn1 123.3(3) . . ?
N5 N6 C4 107.6(4) . . ?
N5 N6 Zn4 118.9(3) . . ?
C4 N6 Zn4 133.3(4) . . ?
N8 N7 C5 107.1(4) . . ?
N8 N7 Zn2 118.5(2) . . ?
C5 N7 Zn2 134.4(3) . . ?
N7 N8 N9 109.5(3) . . ?
N7 N8 Zn1 125.7(2) . . ?
N9 N8 Zn1 124.9(2) . . ?
N8 N9 C6 107.6(3) . . ?
N8 N9 Zn5 118.8(2) . . ?
C6 N9 Zn5 133.5(3) . . ?
N11 N10 C7 106.8(4) . . ?
N11 N10 Zn3 121.6(3) . . ?
C7 N10 Zn3 131.5(3) . . ?
N10 N11 N12 109.8(3) . . ?
N10 N11 Zn1 124.8(3) . . ?
N12 N11 Zn1 125.2(3) . . ?
C8 N12 N11 107.5(4) . . ?
C8 N12 Zn4 130.8(3) . . ?
N11 N12 Zn4 121.8(2) . . ?
N14 N13 C9 107.9(4) . . ?
N14 N13 Zn3 119.9(3) . . ?
C9 N13 Zn3 131.6(3) . . ?
N13 N14 N15 109.8(3) . . ?
N13 N14 Zn1 125.4(2) . . ?
N15 N14 Zn1 123.8(2) . . ?
N14 N15 C10 107.3(4) . . ?
N14 N15 Zn5 119.6(3) . . ?
C10 N15 Zn5 133.1(3) . . ?
N17 N16 C11 107.8(3) . . ?
N17 N16 Zn4 123.1(3) . . ?
C11 N16 Zn4 129.1(3) . . ?
N16 N17 N18 109.2(3) . . ?
N16 N17 Zn1 123.8(2) . . ?
N18 N17 Zn1 127.0(3) . . ?
C12 N18 N17 107.4(3) . . ?
C12 N18 Zn5 136.5(3) . . ?
N17 N18 Zn5 116.1(3) . . ?
C13 N19 C14 103.6(3) . . ?
C13 N20 N21 110.7(4) . . ?
C13 N20 H20' 124.7 . . ?
N21 N20 H20' 124.7 . . ?
C14 N21 N20 101.9(3) . . ?
N1 C1 C2 108.4(4) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 N3 107.4(4) . . ?
C1 C2 H2 126.3 . . ?
N3 C2 H2 126.3 . . ?
C4 C3 N4 108.3(4) . . ?
C4 C3 H3 125.8 . . ?
N4 C3 H3 125.8 . . ?
C3 C4 N6 107.7(5) . . ?
C3 C4 H4 126.1 . . ?
N6 C4 H4 126.1 . . ?
N7 C5 C6 108.7(4) . . ?
N7 C5 H5 125.7 . . ?
C6 C5 H5 125.7 . . ?
C5 C6 N9 107.1(4) . . ?
C5 C6 H6 126.4 . . ?
N9 C6 H6 126.4 . . ?
N10 C7 C8 107.6(4) . . ?
N10 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
N12 C8 C7 108.2(4) . . ?
N12 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
N13 C9 C10 107.7(4) . . ?
N13 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
N15 C10 C9 107.2(4) . . ?
N15 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
N16 C11 C12 107.7(4) . . ?
N16 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
N18 C12 C11 107.8(4) . . ?
N18 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
N20 C13 N19 108.9(3) . . ?
N20 C13 C15 124.4(4) . . ?
N19 C13 C15 126.7(3) . . ?
N21 C14 N19 114.9(4) . . ?
N21 C14 C23 121.2(4) . . ?
N19 C14 C23 123.9(4) . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 C13 119.2(4) . . ?
C16 C15 C13 121.0(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 C21 119.3(4) . . ?
C16 C17 C21 121.2(4) . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 C22 120.9(4) . . ?
C18 C19 C22 119.6(3) . . ?
C15 C20 C19 120.4(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O2 C21 O1 120.5(4) . . ?
O2 C21 C17 120.6(4) . . ?
O1 C21 C17 118.9(4) . . ?
O2 C21 Zn2 72.9(3) . . ?
O1 C21 Zn2 47.6(2) . . ?
C17 C21 Zn2 166.3(3) . . ?
O3 C22 O4 122.2(4) . . ?
O3 C22 C19 119.8(4) . . ?
O4 C22 C19 118.1(4) . . ?
O3 C22 Zn3 74.7(2) . 1_655 ?
O4 C22 Zn3 47.54(19) . 1_655 ?
C19 C22 Zn3 165.4(3) . 1_655 ?
C28 C23 C24 118.5(4) . . ?
C28 C23 C14 121.0(3) . . ?
C24 C23 C14 120.6(3) . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 C29 120.3(4) . . ?
C26 C25 C29 120.6(4) . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C30 120.4(4) . . ?
C26 C27 C30 120.4(4) . . ?
C27 C28 C23 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
O6 C29 O5 121.6(4) . . ?
O6 C29 C25 119.9(4) . . ?
O5 C29 C25 118.5(4) . . ?
O6 C29 Zn4 65.4(2) . 1_656 ?
O5 C29 Zn4 56.2(2) . 1_656 ?
C25 C29 Zn4 174.5(3) . 1_656 ?
O7 C30 O8 121.2(4) . . ?
O7 C30 C27 119.7(4) . . ?
O8 C30 C27 119.1(4) . . ?
O7 C30 Zn5 75.6(3) . 1_666 ?
O8 C30 Zn5 45.65(19) . 1_666 ?
C27 C30 Zn5 164.6(3) . 1_666 ?
 
_refine_diff_density_max    1.117
_refine_diff_density_min   -0.736
_refine_diff_density_rms    0.073



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 -0.036  0.084  0.443      1642       391 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?