# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011
data_global
_journal_name_full CrystEngComm
_journal_coden_Cambridge 1350
_journal_volume ?
_journal_page_first ?
_journal_year ?
_publ_contact_author_name 'Prof. Myoung Soo Lah'
_publ_contact_author_email mslah@unist.ac.kr
_publ_section_title
;
An Unprecedented Twofold Interpenetrated
Layered Metal-Organic Framework with
a MoS2-H Topology
;
loop_
_publ_author_name
L.Rajput
'Seunghee Hong'
'Xinfang Liu'
'Minhak Oh'
'Dongwook Kim'
'Myoung Soo Lah'
# Attachment '- mslah_rev3.cif'
data_l8_37rh
_database_code_depnum_ccdc_archive 'CCDC 826842'
#TrackingRef '- mslah_rev3.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C144 H126 N18 O44 Zn8'
_chemical_formula_weight 3335.59
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'
_symmetry_cell_setting Rhombohedral
_symmetry_space_group_name_H-M R-3c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
_cell_length_a 17.837(5)
_cell_length_b 17.837(5)
_cell_length_c 81.03(5)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 22327(15)
_cell_formula_units_Z 6
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 34661
_cell_measurement_theta_min 1.66
_cell_measurement_theta_max 25.15
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.16
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.488
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 10248
_exptl_absorpt_coefficient_mu 1.354
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.7926
_exptl_absorpt_correction_T_max 0.8125
_exptl_absorpt_process_details 'Bruker SADABS'
_exptl_special_details
;
Even though Laue group -3m for the reflection data has large R(int) value,
it is chosen as a Laue group of the data because the other possible
lower symmetry Laue groups also have comparably large R(int) vlaues.
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 34661
_diffrn_reflns_av_R_equivalents 0.1134
_diffrn_reflns_av_sigmaI/netI 0.0759
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -94
_diffrn_reflns_limit_l_max 96
_diffrn_reflns_theta_min 1.66
_diffrn_reflns_theta_max 25.15
_reflns_number_total 4408
_reflns_number_gt 3312
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics ORTEP3
_computing_publication_material WinGX
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
To reduce large anisotropic dispalcement coefficients of O6 atom compared to
the adjacent atoms, ISOR command was employed for O6 during the least-squares
refinement of the structural model using XL program of SHELXTL program package.
Even though some residual electron densities were observed in the vicinity
of the metal centers, they were not included in the structural model
because of the difficulties in the explanation of the chemical sense.
Some of them still appear in the difference Fourier map as residual electron
densities even after the modification of the relection data for the residual
electron densities as the electron densities of disordered solvent region
using SQUEEZE option of the PLATON program.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+632.4644P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 4408
_refine_ls_number_parameters 325
_refine_ls_number_restraints 6
_refine_ls_R_factor_all 0.1608
_refine_ls_R_factor_gt 0.1257
_refine_ls_wR_factor_ref 0.2772
_refine_ls_wR_factor_gt 0.2593
_refine_ls_goodness_of_fit_ref 1.189
_refine_ls_restrained_S_all 1.192
_refine_ls_shift/su_max 0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34116(7) 0.56540(8) 0.097460(15) 0.0347(4) Uani 1 1 d . . .
Zn2 Zn 0.3333 0.6667 0.12809(3) 0.0497(7) Uani 1 3 d S . .
O1M O 0.3333 0.6667 0.10440(12) 0.030(3) Uani 1 3 d S . .
O1 O 0.3529(5) 0.5085(5) 0.11734(10) 0.052(2) Uani 1 1 d . . .
O2 O 0.2883(5) 0.5492(5) 0.13619(11) 0.055(2) Uani 1 1 d . . .
O3 O 0.5692(4) 0.4640(4) 0.13671(9) 0.0388(18) Uani 1 1 d . . .
O4 O 0.4472(4) 0.6076(5) 0.08501(10) 0.0459(19) Uani 1 1 d . . .
O5 O 0.5064(5) 0.7511(5) 0.08307(9) 0.0463(19) Uani 1 1 d . . .
O6 O 0.5338(6) 0.4316(6) 0.06900(15) 0.087(3) Uani 1 1 d U . .
N1 N 0.4757(5) 0.3594(6) 0.15419(11) 0.038(2) Uani 1 1 d . . .
H1 H 0.4670 0.3140 0.1600 0.046 Uiso 1 1 calc R . .
N2 N 0.6596(6) 0.5376(5) 0.05875(11) 0.040(2) Uani 1 1 d . . .
H2 H 0.7086 0.5473 0.0543 0.049 Uiso 1 1 calc R . .
C1 C 0.3243(6) 0.5066(6) 0.13165(15) 0.038(3) Uani 1 1 d . . .
C2 C 0.3342(7) 0.4520(6) 0.14443(14) 0.040(3) Uani 1 1 d . . .
C3 C 0.3962(6) 0.4278(6) 0.14224(13) 0.035(2) Uani 1 1 d . . .
H3 H 0.4287 0.4414 0.1323 0.043 Uiso 1 1 calc R . .
C4 C 0.4100(6) 0.3833(7) 0.15478(14) 0.040(3) Uani 1 1 d . . .
C5 C 0.3588(8) 0.3585(8) 0.16866(16) 0.057(3) Uani 1 1 d . . .
H5 H 0.3678 0.3271 0.1772 0.068 Uiso 1 1 calc R . .
C6 C 0.2937(8) 0.3793(9) 0.17018(18) 0.067(4) Uani 1 1 d . . .
H6 H 0.2563 0.3596 0.1795 0.080 Uiso 1 1 calc R . .
C7 C 0.2830(8) 0.4280(9) 0.15842(16) 0.057(3) Uani 1 1 d . . .
H7 H 0.2409 0.4452 0.1598 0.068 Uiso 1 1 calc R . .
C8 C 0.5504(6) 0.4017(6) 0.14539(11) 0.030(2) Uani 1 1 d . . .
C9 C 0.6083(6) 0.3636(6) 0.14679(12) 0.027(2) Uani 1 1 d . . .
C10 C 0.5781(6) 0.2763(7) 0.14671(12) 0.034(2) Uani 1 1 d . . .
H10 H 0.5176 0.2368 0.1466 0.041 Uiso 1 1 calc R . .
C11 C 0.5046(6) 0.6814(7) 0.07999(12) 0.036(2) Uani 1 1 d . . .
C12 C 0.5757(7) 0.6828(7) 0.06992(12) 0.035(2) Uani 1 1 d . . .
C13 C 0.5816(6) 0.6094(7) 0.06878(13) 0.035(2) Uani 1 1 d . . .
H13 H 0.5400 0.5580 0.0742 0.042 Uiso 1 1 calc R . .
C14 C 0.6475(6) 0.6093(6) 0.05987(12) 0.034(2) Uani 1 1 d . . .
C15 C 0.7091(7) 0.6859(7) 0.05197(13) 0.038(2) Uani 1 1 d . . .
H15 H 0.7550 0.6868 0.0458 0.045 Uiso 1 1 calc R . .
C16 C 0.7026(7) 0.7590(7) 0.05317(14) 0.042(3) Uani 1 1 d . . .
H16 H 0.7439 0.8107 0.0478 0.051 Uiso 1 1 calc R . .
C17 C 0.6364(7) 0.7582(7) 0.06220(13) 0.041(3) Uani 1 1 d . . .
H17 H 0.6325 0.8092 0.0631 0.049 Uiso 1 1 calc R . .
C18 C 0.6058(7) 0.4562(7) 0.06365(14) 0.043(3) Uani 1 1 d . . .
C19 C 0.6393(6) 0.3946(7) 0.06246(12) 0.033(2) Uani 1 1 d . . .
C20 C 0.7270(7) 0.4205(7) 0.06261(12) 0.040(3) Uani 1 1 d . . .
H20 H 0.7685 0.4806 0.0628 0.048 Uiso 1 1 calc R . .
O1S O 0.4629(7) 0.2346(8) 0.17627(13) 0.089(4) Uani 1 1 d . . .
N1S N 0.4720(11) 0.1685(10) 0.19865(17) 0.091(4) Uani 1 1 d . . .
C1S C 0.4331(10) 0.1962(10) 0.18889(19) 0.067(4) Uani 1 1 d . . .
C2S C 0.3431(10) 0.1744(10) 0.19442(19) 0.078(4) Uani 1 1 d . . .
H2S1 H 0.3478 0.2145 0.2032 0.117 Uiso 1 1 calc R . .
H2S2 H 0.3121 0.1150 0.1987 0.117 Uiso 1 1 calc R . .
H2S3 H 0.3114 0.1796 0.1850 0.117 Uiso 1 1 calc R . .
C3S C 0.4354(13) 0.1202(13) 0.21410(18) 0.103(6) Uani 1 1 d . . .
H3S1 H 0.3921 0.1336 0.2184 0.155 Uiso 1 1 calc R . .
H3S2 H 0.4818 0.1369 0.2222 0.155 Uiso 1 1 calc R . .
H3S3 H 0.4080 0.0579 0.2119 0.155 Uiso 1 1 calc R . .
C4S C 0.5572(14) 0.1836(17) 0.1932(3) 0.145(10) Uani 1 1 d . . .
H4S1 H 0.5675 0.2042 0.1818 0.217 Uiso 1 1 calc R . .
H4S2 H 0.5585 0.1294 0.1939 0.217 Uiso 1 1 calc R . .
H4S3 H 0.6024 0.2273 0.2003 0.217 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0216(6) 0.0387(7) 0.0387(7) 0.0049(5) -0.0007(5) 0.0112(5)
Zn2 0.0483(9) 0.0483(9) 0.0526(15) 0.000 0.000 0.0241(5)
O1M 0.040(4) 0.040(4) 0.009(5) 0.000 0.000 0.020(2)
O1 0.060(5) 0.060(5) 0.055(5) 0.023(4) 0.009(4) 0.045(5)
O2 0.041(5) 0.042(5) 0.089(6) 0.026(4) 0.020(4) 0.026(4)
O3 0.035(4) 0.034(4) 0.055(4) 0.016(3) 0.020(3) 0.022(3)
O4 0.028(4) 0.048(5) 0.063(5) -0.003(4) 0.010(4) 0.019(4)
O5 0.048(5) 0.049(5) 0.058(5) 0.013(4) 0.020(4) 0.036(4)
O6 0.056(6) 0.051(5) 0.164(9) 0.044(6) 0.045(6) 0.035(5)
N1 0.035(5) 0.036(5) 0.051(5) 0.016(4) 0.011(4) 0.023(4)
N2 0.038(5) 0.025(4) 0.063(6) 0.004(4) 0.016(4) 0.019(4)
C1 0.022(5) 0.023(5) 0.066(8) 0.021(5) 0.007(5) 0.009(4)
C2 0.030(6) 0.024(5) 0.063(7) 0.008(5) 0.007(5) 0.011(5)
C3 0.026(5) 0.037(6) 0.045(6) 0.003(5) 0.002(4) 0.018(5)
C4 0.030(6) 0.034(6) 0.060(7) 0.015(5) 0.006(5) 0.019(5)
C5 0.050(7) 0.068(9) 0.056(8) 0.031(7) 0.021(6) 0.032(7)
C6 0.053(8) 0.084(10) 0.082(10) 0.044(8) 0.038(7) 0.048(8)
C7 0.039(7) 0.074(9) 0.069(9) 0.019(7) 0.015(6) 0.037(7)
C8 0.031(5) 0.030(5) 0.030(5) 0.009(4) 0.004(4) 0.017(4)
C9 0.027(5) 0.025(5) 0.035(5) 0.004(4) 0.007(4) 0.016(4)
C10 0.030(5) 0.037(6) 0.034(6) 0.007(4) -0.002(4) 0.015(5)
C11 0.030(6) 0.055(7) 0.025(5) 0.007(5) -0.007(4) 0.023(5)
C12 0.037(6) 0.037(6) 0.035(6) -0.002(5) 0.001(5) 0.022(5)
C13 0.027(5) 0.037(6) 0.040(6) 0.006(5) 0.010(4) 0.014(5)
C14 0.027(5) 0.034(6) 0.031(5) -0.004(4) 0.002(4) 0.008(5)
C15 0.030(6) 0.042(6) 0.041(6) 0.005(5) 0.009(5) 0.017(5)
C16 0.041(6) 0.037(6) 0.054(7) 0.011(5) 0.017(5) 0.023(5)
C17 0.047(7) 0.032(6) 0.054(7) 0.010(5) 0.007(5) 0.027(5)
C18 0.035(6) 0.040(6) 0.059(7) 0.005(5) 0.013(5) 0.022(5)
C19 0.032(6) 0.035(5) 0.037(6) 0.007(4) 0.010(4) 0.020(5)
C20 0.043(6) 0.034(6) 0.035(6) 0.003(5) 0.008(5) 0.014(5)
O1S 0.087(7) 0.126(9) 0.084(7) 0.073(7) 0.043(6) 0.076(7)
N1S 0.119(12) 0.105(11) 0.076(9) 0.025(8) 0.009(9) 0.076(10)
C1S 0.068(10) 0.069(10) 0.071(10) -0.006(8) -0.002(8) 0.040(8)
C2S 0.077(11) 0.076(10) 0.071(10) 0.004(8) -0.005(8) 0.031(9)
C3S 0.153(18) 0.138(17) 0.055(9) 0.043(10) 0.019(10) 0.100(15)
C4S 0.132(19) 0.21(3) 0.16(2) 0.088(19) 0.060(16) 0.13(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 O4 1.934(7) . ?
Zn1 O5 1.938(7) 3_565 ?
Zn1 O1M 1.962(3) . ?
Zn1 O1 1.971(7) . ?
Zn1 Zn2 3.114(3) . ?
Zn2 O1M 1.920(10) . ?
Zn2 O2 1.944(7) 3_565 ?
Zn2 O2 1.944(7) . ?
Zn2 O2 1.944(7) 2_665 ?
Zn2 Zn1 3.114(3) 3_565 ?
Zn2 Zn1 3.114(3) 2_665 ?
O1M Zn1 1.962(3) 3_565 ?
O1M Zn1 1.962(3) 2_665 ?
O1 C1 1.260(13) . ?
O2 C1 1.272(13) . ?
O3 C8 1.212(11) . ?
O4 C11 1.264(12) . ?
O5 C11 1.253(13) . ?
O5 Zn1 1.938(7) 2_665 ?
O6 C18 1.212(13) . ?
N1 C8 1.359(12) . ?
N1 C4 1.434(12) . ?
N2 C18 1.339(13) . ?
N2 C14 1.402(13) . ?
C1 C2 1.491(14) . ?
C2 C7 1.382(16) . ?
C2 C3 1.384(14) . ?
C3 C4 1.385(14) . ?
C4 C5 1.375(16) . ?
C5 C6 1.391(17) . ?
C6 C7 1.365(17) . ?
C8 C9 1.497(13) . ?
C9 C10 1.370(13) . ?
C9 C10 1.409(13) 3_665 ?
C10 C9 1.409(13) 2_655 ?
C11 C12 1.498(14) . ?
C12 C13 1.368(14) . ?
C12 C17 1.384(14) . ?
C13 C14 1.379(14) . ?
C14 C15 1.408(14) . ?
C15 C16 1.370(15) . ?
C16 C17 1.384(14) . ?
C18 C19 1.493(14) . ?
C19 C20 1.391(14) 2_655 ?
C19 C20 1.392(14) . ?
C20 C19 1.391(14) 3_665 ?
O1S C1S 1.197(16) . ?
N1S C1S 1.300(18) . ?
N1S C4S 1.47(2) . ?
N1S C3S 1.475(19) . ?
C1S C2S 1.52(2) . ?
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
O4 Zn1 O5 108.4(3) . 3_565 ?
O4 Zn1 O1M 107.3(3) . . ?
O5 Zn1 O1M 109.4(3) 3_565 . ?
O4 Zn1 O1 106.9(3) . . ?
O5 Zn1 O1 116.1(4) 3_565 . ?
O1M Zn1 O1 108.4(4) . . ?
O4 Zn1 Zn2 120.6(2) . . ?
O5 Zn1 Zn2 125.5(2) 3_565 . ?
O1M Zn1 Zn2 36.2(3) . . ?
O1 Zn1 Zn2 72.2(3) . . ?
O1M Zn2 O2 109.7(3) . 3_565 ?
O1M Zn2 O2 109.7(3) . . ?
O2 Zn2 O2 109.2(3) 3_565 . ?
O1M Zn2 O2 109.7(3) . 2_665 ?
O2 Zn2 O2 109.2(3) 3_565 2_665 ?
O2 Zn2 O2 109.2(3) . 2_665 ?
O1M Zn2 Zn1 37.14(4) . 3_565 ?
O2 Zn2 Zn1 76.0(3) 3_565 3_565 ?
O2 Zn2 Zn1 108.0(3) . 3_565 ?
O2 Zn2 Zn1 137.8(3) 2_665 3_565 ?
O1M Zn2 Zn1 37.14(4) . 2_665 ?
O2 Zn2 Zn1 108.0(3) 3_565 2_665 ?
O2 Zn2 Zn1 137.8(3) . 2_665 ?
O2 Zn2 Zn1 76.0(3) 2_665 2_665 ?
Zn1 Zn2 Zn1 63.05(6) 3_565 2_665 ?
O1M Zn2 Zn1 37.14(4) . . ?
O2 Zn2 Zn1 137.8(3) 3_565 . ?
O2 Zn2 Zn1 76.0(3) . . ?
O2 Zn2 Zn1 107.9(3) 2_665 . ?
Zn1 Zn2 Zn1 63.05(6) 3_565 . ?
Zn1 Zn2 Zn1 63.05(6) 2_665 . ?
Zn2 O1M Zn1 106.7(3) . 3_565 ?
Zn2 O1M Zn1 106.7(3) . 2_665 ?
Zn1 O1M Zn1 112.1(2) 3_565 2_665 ?
Zn2 O1M Zn1 106.7(3) . . ?
Zn1 O1M Zn1 112.1(2) 3_565 . ?
Zn1 O1M Zn1 112.1(2) 2_665 . ?
C1 O1 Zn1 128.3(7) . . ?
C1 O2 Zn2 119.1(6) . . ?
C11 O4 Zn1 134.3(7) . . ?
C11 O5 Zn1 130.8(7) . 2_665 ?
C8 N1 C4 124.9(8) . . ?
C18 N2 C14 128.1(9) . . ?
O1 C1 O2 124.7(9) . . ?
O1 C1 C2 118.6(9) . . ?
O2 C1 C2 116.8(10) . . ?
C7 C2 C3 121.0(10) . . ?
C7 C2 C1 119.7(10) . . ?
C3 C2 C1 119.2(10) . . ?
C2 C3 C4 118.9(10) . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 N1 116.2(10) . . ?
C3 C4 N1 123.5(10) . . ?
C4 C5 C6 119.7(11) . . ?
C7 C6 C5 120.5(12) . . ?
C6 C7 C2 119.3(11) . . ?
O3 C8 N1 124.0(9) . . ?
O3 C8 C9 121.5(8) . . ?
N1 C8 C9 114.6(8) . . ?
C10 C9 C10 119.5(10) . 3_665 ?
C10 C9 C8 123.2(9) . . ?
C10 C9 C8 117.0(8) 3_665 . ?
C9 C10 C9 120.5(10) . 2_655 ?
O5 C11 O4 125.1(10) . . ?
O5 C11 C12 119.4(9) . . ?
O4 C11 C12 115.5(10) . . ?
C13 C12 C17 120.2(9) . . ?
C13 C12 C11 119.4(9) . . ?
C17 C12 C11 120.4(9) . . ?
C12 C13 C14 120.6(10) . . ?
C13 C14 N2 123.6(9) . . ?
C13 C14 C15 119.3(10) . . ?
N2 C14 C15 117.0(9) . . ?
C16 C15 C14 119.7(10) . . ?
C15 C16 C17 120.3(10) . . ?
C16 C17 C12 119.9(9) . . ?
O6 C18 N2 123.6(10) . . ?
O6 C18 C19 119.9(10) . . ?
N2 C18 C19 116.5(9) . . ?
C20 C19 C20 118.4(10) 2_655 . ?
C20 C19 C18 117.9(9) 2_655 . ?
C20 C19 C18 123.5(10) . . ?
C19 C20 C19 121.6(10) 3_665 . ?
C1S N1S C4S 116.6(14) . . ?
C1S N1S C3S 125.0(16) . . ?
C4S N1S C3S 118.3(14) . . ?
O1S C1S N1S 124.6(15) . . ?
O1S C1S C2S 120.6(14) . . ?
N1S C1S C2S 114.8(14) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.88 2.16 2.882(11) 138.7 18_654
N1 H1 O1S 0.88 1.91 2.776(12) 166.9 .
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full 25.15
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max 1.512
_refine_diff_density_min -1.966
_refine_diff_density_rms 0.138
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.026 0.641 0.083 72.5 19.3
2 0.000 0.000 0.108 15.5 0.3
3 0.000 0.308 0.250 73.7 20.1
4 0.000 0.000 0.392 15.5 0.6
5 0.026 0.667 0.417 72.5 19.3
6 -0.026 0.333 0.583 72.4 20.0
7 0.000 0.000 0.608 15.5 -0.3
8 0.000 0.692 0.750 73.8 19.3
9 0.000 0.000 0.892 15.5 0.2
10 0.026 0.359 0.917 72.5 20.0
11 0.307 1.000 0.250 73.8 20.0
12 0.308 0.308 0.750 73.8 19.3
13 0.333 0.359 0.417 72.7 19.3
14 0.333 0.974 0.917 72.4 20.0
15 0.359 0.333 0.083 72.8 19.3
16 0.359 1.026 0.583 72.5 20.0
17 0.333 0.667 0.059 15.4 0.6
18 0.333 0.667 0.559 15.4 0.1
19 0.333 0.667 0.275 15.9 -0.2
20 0.333 0.667 0.775 15.9 0.3
21 0.641 0.974 0.417 72.5 19.3
22 0.641 0.667 0.917 72.7 19.9
23 0.667 0.026 0.083 72.4 19.3
24 0.667 0.641 0.583 72.8 20.0
25 0.692 0.692 0.250 73.8 20.0
26 0.692 1.000 0.750 73.8 19.3
27 0.666 0.333 0.225 15.8 0.3
28 0.666 0.333 0.725 15.8 0.7
29 0.667 0.333 0.441 15.4 0.3
30 0.666 0.333 0.941 15.4 -0.4
_platon_squeeze_details
; ?
;