# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1998756'
loop_
_audit_author_name
_audit_author_address
'Liu Jiao'
;NWU
China
;
_audit_update_record
;
2020-04-26 deposited with the CCDC. 2020-06-15 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C28 H32 N10 O14 Zn3'
_chemical_formula_sum 'C28 H32 N10 O14 Zn3'
_chemical_formula_weight 928.74
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 monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 7.3787(9)
_cell_length_b 15.3471(19)
_cell_length_c 14.9299(18)
_cell_angle_alpha 90
_cell_angle_beta 96.703(4)
_cell_angle_gamma 90
_cell_volume 1679.1(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 150(2)
_cell_measurement_reflns_used 9912
_cell_measurement_theta_min 2.605
_cell_measurement_theta_max 25.362
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.837
_exptl_crystal_F_000 944
_exptl_transmission_factor_min 0.678
_exptl_transmission_factor_max 0.750
_exptl_crystal_size_max 0.210
_exptl_crystal_size_mid 0.150
_exptl_crystal_size_min 0.130
_exptl_absorpt_coefficient_mu 2.212
_shelx_estimated_absorpt_T_min 0.654
_shelx_estimated_absorpt_T_max 0.762
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details sadabs
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 150(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type \w
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 19977
_diffrn_reflns_av_unetI/netI 0.0293
_diffrn_reflns_av_R_equivalents 0.0489
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 2.654
_diffrn_reflns_theta_max 25.000
_diffrn_reflns_theta_full 25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 2959
_reflns_number_gt 2641
_reflns_threshold_expression 'I > 2\s(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-2014/7 (Sheldrick, 2014)'
_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/[\s^2^(Fo^2^)+(0.0590P)^2^+0.1540P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens mixed
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 2959
_refine_ls_number_parameters 251
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0313
_refine_ls_R_factor_gt 0.0233
_refine_ls_wR_factor_ref 0.0830
_refine_ls_wR_factor_gt 0.0698
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_restrained_S_all 1.038
_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 0.23411(3) 0.97464(2) 0.25151(2) 0.01027(12) Uani 1 1 d . . . . .
Zn2 Zn 1.0000 0.5000 0.5000 0.01074(13) Uani 1 2 d S . P . .
O1 O 0.3884(2) 0.87419(10) 0.23152(11) 0.0140(4) Uani 1 1 d . . . . .
O2 O 0.2281(2) 0.78455(11) 0.30982(13) 0.0194(4) Uani 1 1 d . . . . .
O3 O 1.0697(2) 0.54440(11) 0.37869(11) 0.0148(4) Uani 1 1 d . . . . .
O4 O 1.0712(2) 0.56496(10) 0.23298(11) 0.0144(4) Uani 1 1 d . . . . .
O5 O 0.1692(3) 0.98908(11) 0.37518(12) 0.0210(4) Uani 1 1 d . . . . .
O6 O 1.0982(2) 0.37638(10) 0.46730(12) 0.0173(4) Uani 1 1 d . . . . .
H6WB H 1.1007 0.3731 0.4133 0.026 Uiso 1 1 d R U . . .
H6WA H 1.0431 0.3335 0.4805 0.026 Uiso 1 1 d R U . . .
O7 O 0.8639(2) 0.25532(12) 0.51902(13) 0.0239(4) Uani 1 1 d . . . . .
H7WB H 0.7827 0.2894 0.5031 0.036 Uiso 1 1 d R U . . .
H7WA H 0.8618 0.2495 0.5728 0.036 Uiso 1 1 d R U . . .
N1 N 0.7371(3) 0.47215(12) 0.43091(14) 0.0129(5) Uani 1 1 d . . . . .
N2 N 0.6493(3) 0.39602(13) 0.44319(15) 0.0173(5) Uani 1 1 d . . . . .
N3 N 0.4986(3) 0.39242(12) 0.38887(15) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.4849(3) 0.46664(12) 0.33935(14) 0.0114(4) Uani 1 1 d . . . . .
N5 N 0.2482(3) 1.02707(13) 0.52099(16) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.3642(3) 0.80189(15) 0.27304(16) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.5224(3) 0.73939(15) 0.27657(16) 0.0114(5) Uani 1 1 d . . . . .
C3 C 0.6831(3) 0.76284(15) 0.24247(16) 0.0132(5) Uani 1 1 d . . . . .
H3 H 0.6904 0.8170 0.2123 0.016 Uiso 1 1 calc R U . . .
C4 C 0.8320(3) 0.70757(15) 0.25224(17) 0.0130(5) Uani 1 1 d . . . . .
H4 H 0.9405 0.7240 0.2280 0.016 Uiso 1 1 calc R U . . .
C5 C 0.8259(3) 0.62810(14) 0.29702(15) 0.0107(5) Uani 1 1 d . . . . .
C6 C 0.6619(3) 0.60224(14) 0.32855(16) 0.0105(5) Uani 1 1 d . . . . .
C7 C 0.5128(3) 0.65808(14) 0.31869(16) 0.0115(5) Uani 1 1 d . . . . .
H7 H 0.4026 0.6409 0.3408 0.014 Uiso 1 1 calc R U . . .
C8 C 0.6328(3) 0.51462(14) 0.36704(16) 0.0093(5) Uani 1 1 d . . . . .
C9 C 0.9990(3) 0.57483(14) 0.30516(16) 0.0110(5) Uani 1 1 d . . . . .
C10 C 0.2134(3) 1.04589(17) 0.43480(17) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.2257(4) 1.14316(16) 0.42231(18) 0.0204(6) Uani 1 1 d . . . . .
H11A H 0.1028 1.1693 0.4093 0.025 Uiso 1 1 calc R U . . .
H11B H 0.2983 1.1575 0.3726 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3212(4) 1.17514(18) 0.51311(19) 0.0259(6) Uani 1 1 d . . . . .
H12A H 0.4544 1.1810 0.5113 0.031 Uiso 1 1 calc R U . . .
H12B H 0.2714 1.2320 0.5299 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2790(4) 1.10361(17) 0.57889(19) 0.0269(7) Uani 1 1 d . . . . .
H13A H 0.3831 1.0944 0.6261 0.032 Uiso 1 1 calc R U . . .
H13B H 0.1690 1.1180 0.6080 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2422(4) 0.94034(17) 0.55941(19) 0.0253(6) Uani 1 1 d . . . . .
H14A H 0.1987 0.8988 0.5119 0.038 Uiso 1 1 calc R U . . .
H14B H 0.1592 0.9402 0.6061 0.038 Uiso 1 1 calc R U . . .
H14C H 0.3649 0.9235 0.5862 0.038 Uiso 1 1 calc R U . . .
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 0.00826(17) 0.00992(18) 0.01217(19) -0.00109(10) -0.00073(12) 0.00036(10)
Zn2 0.0096(2) 0.0112(2) 0.0107(2) 0.00053(15) -0.00185(16) 0.00065(15)
O1 0.0136(8) 0.0105(8) 0.0180(9) 0.0037(7) 0.0022(7) 0.0021(7)
O2 0.0133(9) 0.0193(9) 0.0265(11) 0.0059(8) 0.0062(8) 0.0037(7)
O3 0.0121(8) 0.0194(9) 0.0126(10) 0.0029(7) 0.0000(7) 0.0040(7)
O4 0.0136(8) 0.0170(9) 0.0134(9) 0.0035(7) 0.0047(7) 0.0043(7)
O5 0.0255(10) 0.0227(9) 0.0161(11) -0.0091(8) 0.0077(8) -0.0095(8)
O6 0.0220(9) 0.0136(8) 0.0168(9) 0.0014(7) 0.0044(7) 0.0000(7)
O7 0.0278(10) 0.0198(9) 0.0243(11) 0.0058(8) 0.0042(8) 0.0023(8)
N1 0.0117(11) 0.0109(10) 0.0154(12) 0.0013(8) -0.0016(9) -0.0014(8)
N2 0.0151(10) 0.0156(11) 0.0199(12) 0.0043(9) -0.0041(9) -0.0025(9)
N3 0.0139(10) 0.0134(10) 0.0195(11) 0.0044(9) -0.0028(9) -0.0024(8)
N4 0.0105(10) 0.0097(10) 0.0133(11) 0.0034(8) -0.0013(8) -0.0013(8)
N5 0.0193(11) 0.0196(11) 0.0198(13) -0.0036(9) -0.0029(10) 0.0024(9)
C1 0.0128(12) 0.0119(11) 0.0127(13) -0.0016(10) -0.0039(10) 0.0025(10)
C2 0.0115(11) 0.0102(11) 0.0117(13) -0.0023(9) -0.0016(10) 0.0008(9)
C3 0.0153(12) 0.0095(11) 0.0143(13) 0.0019(10) -0.0006(10) -0.0013(10)
C4 0.0120(11) 0.0124(11) 0.0147(13) -0.0001(10) 0.0022(10) -0.0008(10)
C5 0.0114(11) 0.0110(11) 0.0090(12) -0.0034(9) -0.0018(9) 0.0012(9)
C6 0.0128(11) 0.0089(11) 0.0088(12) -0.0018(9) -0.0032(9) -0.0009(9)
C7 0.0104(11) 0.0120(11) 0.0116(12) -0.0009(9) -0.0004(9) -0.0008(9)
C8 0.0081(12) 0.0092(11) 0.0108(13) -0.0006(9) 0.0012(10) 0.0020(9)
C9 0.0089(11) 0.0080(11) 0.0154(14) -0.0012(9) -0.0009(10) -0.0046(9)
C10 0.0100(11) 0.0230(13) 0.0176(14) -0.0046(11) 0.0024(10) -0.0008(10)
C11 0.0230(13) 0.0172(13) 0.0211(15) -0.0030(11) 0.0027(11) 0.0006(11)
C12 0.0273(14) 0.0199(14) 0.0287(17) -0.0093(12) -0.0042(12) 0.0018(12)
C13 0.0327(16) 0.0237(14) 0.0218(16) -0.0087(12) -0.0072(13) 0.0018(12)
C14 0.0250(14) 0.0228(14) 0.0264(16) 0.0026(12) -0.0034(12) 0.0001(12)
_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 O1 1.9599(16) . ?
Zn1 O5 1.9732(18) . ?
Zn1 N4 1.9885(19) 2 ?
Zn1 O4 1.9904(16) 2_655 ?
Zn2 O3 2.0557(17) . ?
Zn2 O3 2.0558(17) 3_766 ?
Zn2 O6 2.1083(16) 3_766 ?
Zn2 O6 2.1083(16) . ?
Zn2 N1 2.131(2) 3_766 ?
Zn2 N1 2.131(2) . ?
O1 C1 1.293(3) . ?
O2 C1 1.228(3) . ?
O3 C9 1.250(3) . ?
O4 C9 1.266(3) . ?
O4 Zn1 1.9904(16) 2_645 ?
O5 C10 1.261(3) . ?
O6 H6WB 0.8099 . ?
O6 H6WA 0.8100 . ?
O7 H7WB 0.8100 . ?
O7 H7WA 0.8100 . ?
N1 C8 1.325(3) . ?
N1 N2 1.359(3) . ?
N2 N3 1.298(3) . ?
N3 N4 1.355(3) . ?
N4 C8 1.341(3) . ?
N4 Zn1 1.9884(19) 2_545 ?
N5 C10 1.315(3) . ?
N5 C14 1.452(3) . ?
N5 C13 1.460(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 C9 1.510(3) . ?
C6 C7 1.389(3) . ?
C6 C8 1.488(3) . ?
C7 H7 0.9500 . ?
C10 C11 1.508(3) . ?
C11 C12 1.534(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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
O1 Zn1 O5 116.07(8) . . ?
O1 Zn1 N4 106.72(7) . 2 ?
O5 Zn1 N4 112.26(8) . 2 ?
O1 Zn1 O4 98.12(7) . 2_655 ?
O5 Zn1 O4 93.65(7) . 2_655 ?
N4 Zn1 O4 129.82(8) 2 2_655 ?
O3 Zn2 O3 180.00(4) . 3_766 ?
O3 Zn2 O6 91.93(7) . 3_766 ?
O3 Zn2 O6 88.07(7) 3_766 3_766 ?
O3 Zn2 O6 88.07(7) . . ?
O3 Zn2 O6 91.93(7) 3_766 . ?
O6 Zn2 O6 180.00(9) 3_766 . ?
O3 Zn2 N1 93.03(7) . 3_766 ?
O3 Zn2 N1 86.97(7) 3_766 3_766 ?
O6 Zn2 N1 91.45(7) 3_766 3_766 ?
O6 Zn2 N1 88.55(7) . 3_766 ?
O3 Zn2 N1 86.97(7) . . ?
O3 Zn2 N1 93.03(7) 3_766 . ?
O6 Zn2 N1 88.55(7) 3_766 . ?
O6 Zn2 N1 91.45(7) . . ?
N1 Zn2 N1 180.0 3_766 . ?
C1 O1 Zn1 119.12(15) . . ?
C9 O3 Zn2 140.93(16) . . ?
C9 O4 Zn1 110.73(14) . 2_645 ?
C10 O5 Zn1 131.84(18) . . ?
Zn2 O6 H6WB 109.6 . . ?
Zn2 O6 H6WA 118.7 . . ?
H6WB O6 H6WA 105.1 . . ?
H7WB O7 H7WA 105.2 . . ?
C8 N1 N2 105.90(18) . . ?
C8 N1 Zn2 132.00(15) . . ?
N2 N1 Zn2 121.91(15) . . ?
N3 N2 N1 109.83(19) . . ?
N2 N3 N4 108.01(18) . . ?
C8 N4 N3 106.66(18) . . ?
C8 N4 Zn1 138.03(16) . 2_545 ?
N3 N4 Zn1 115.30(14) . 2_545 ?
C10 N5 C14 125.2(2) . . ?
C10 N5 C13 113.7(2) . . ?
C14 N5 C13 120.9(2) . . ?
O2 C1 O1 124.5(2) . . ?
O2 C1 C2 121.1(2) . . ?
O1 C1 C2 114.4(2) . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 120.2(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C9 116.0(2) . . ?
C6 C5 C9 125.0(2) . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 C8 116.8(2) . . ?
C5 C6 C8 123.6(2) . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 N4 109.6(2) . . ?
N1 C8 C6 128.7(2) . . ?
N4 C8 C6 121.7(2) . . ?
O3 C9 O4 122.0(2) . . ?
O3 C9 C5 122.4(2) . . ?
O4 C9 C5 115.6(2) . . ?
O5 C10 N5 122.9(2) . . ?
O5 C10 C11 127.7(2) . . ?
N5 C10 C11 109.3(2) . . ?
C10 C11 C12 103.6(2) . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 103.3(2) . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
N5 C13 C12 103.1(2) . . ?
N5 C13 H13A 111.1 . . ?
C12 C13 H13A 111.1 . . ?
N5 C13 H13B 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 N3 0.2(3) . . . . ?
Zn2 N1 N2 N3 -175.38(16) . . . . ?
N1 N2 N3 N4 0.2(3) . . . . ?
N2 N3 N4 C8 -0.5(3) . . . . ?
N2 N3 N4 Zn1 178.57(16) . . . 2_545 ?
Zn1 O1 C1 O2 16.0(3) . . . . ?
Zn1 O1 C1 C2 -161.76(14) . . . . ?
O2 C1 C2 C3 -173.7(2) . . . . ?
O1 C1 C2 C3 4.1(3) . . . . ?
O2 C1 C2 C7 3.0(3) . . . . ?
O1 C1 C2 C7 -179.2(2) . . . . ?
C7 C2 C3 C4 -1.7(4) . . . . ?
C1 C2 C3 C4 175.1(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 3.3(4) . . . . ?
C3 C4 C5 C9 -178.5(2) . . . . ?
C4 C5 C6 C7 -3.3(3) . . . . ?
C9 C5 C6 C7 178.6(2) . . . . ?
C4 C5 C6 C8 172.3(2) . . . . ?
C9 C5 C6 C8 -5.8(4) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
C8 C6 C7 C2 -175.0(2) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C1 C2 C7 C6 -175.2(2) . . . . ?
N2 N1 C8 N4 -0.5(3) . . . . ?
Zn2 N1 C8 N4 174.46(16) . . . . ?
N2 N1 C8 C6 178.7(2) . . . . ?
Zn2 N1 C8 C6 -6.4(4) . . . . ?
N3 N4 C8 N1 0.6(3) . . . . ?
Zn1 N4 C8 N1 -178.08(18) 2_545 . . . ?
N3 N4 C8 C6 -178.6(2) . . . . ?
Zn1 N4 C8 C6 2.7(4) 2_545 . . . ?
C7 C6 C8 N1 -134.1(3) . . . . ?
C5 C6 C8 N1 50.2(4) . . . . ?
C7 C6 C8 N4 45.0(3) . . . . ?
C5 C6 C8 N4 -130.7(2) . . . . ?
Zn2 O3 C9 O4 -152.15(18) . . . . ?
Zn2 O3 C9 C5 29.9(4) . . . . ?
Zn1 O4 C9 O3 13.5(3) 2_645 . . . ?
Zn1 O4 C9 C5 -168.39(14) 2_645 . . . ?
C4 C5 C9 O3 129.2(2) . . . . ?
C6 C5 C9 O3 -52.7(3) . . . . ?
C4 C5 C9 O4 -48.8(3) . . . . ?
C6 C5 C9 O4 129.3(2) . . . . ?
Zn1 O5 C10 N5 -141.2(2) . . . . ?
Zn1 O5 C10 C11 42.2(4) . . . . ?
C14 N5 C10 O5 0.4(4) . . . . ?
C13 N5 C10 O5 -174.3(2) . . . . ?
C14 N5 C10 C11 177.5(2) . . . . ?
C13 N5 C10 C11 2.8(3) . . . . ?
O5 C10 C11 C12 -169.1(3) . . . . ?
N5 C10 C11 C12 14.0(3) . . . . ?
C10 C11 C12 C13 -24.0(3) . . . . ?
C10 N5 C13 C12 -18.4(3) . . . . ?
C14 N5 C13 C12 166.7(2) . . . . ?
C11 C12 C13 N5 25.3(3) . . . . ?
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
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
O6 H6WB O1 0.81 2.17 2.982(3) 175.9 2_645
O6 H6WA O7 0.81 1.92 2.711(2) 164.1 .
O7 H7WB N2 0.81 2.06 2.834(3) 160.1 .
O7 H7WA O2 0.81 2.01 2.787(3) 159.7 3_666
C11 H11B O4 0.99 2.40 3.142(3) 130.8 2_655
C13 H13A O1 0.99 2.60 3.540(3) 158.6 3_676
C14 H14A O7 0.98 2.44 3.284(3) 143.7 3_666
C14 H14C O4 0.98 2.52 3.338(3) 140.4 4_576
_refine_diff_density_max 0.505
_refine_diff_density_min -0.574
_refine_diff_density_rms 0.207
_shelx_res_file
;
1_a.res created by SHELXL-2014/7
TITL 1_a.res in P2(1)/n
CELL 0.71073 7.3787 15.3471 14.9299 90.000 96.703 90.000
ZERR 2.000 0.0009 0.0019 0.0018 0.000 0.004 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N O Zn
UNIT 56 64 20 28 6
OMIT 0 50
L.S. 30
ACTA
BOND $H
FMAP 2
PLAN 5
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
HTAB C14 O4_$5
HTAB C14 O7_$2
HTAB C13 O1_$4
HTAB C11 O4_$3
HTAB O7 O2_$2
HTAB O7 N2
HTAB O6 O7
HTAB O6 O1_$1
size 0.21 0.15 0.13
conf
htab
EQIV $1 -x+3/2, y-1/2, -z+1/2
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
EQIV $2 -x+1, -y+1, -z+1
HTAB O7 O2_$2
EQIV $3 -x+3/2, y+1/2, -z+1/2
HTAB C11 O4_$3
EQIV $4 -x+1, -y+2, -z+1
HTAB C13 O1_$4
HTAB C14 O7_$2
EQIV $5 x-1/2, -y+3/2, z+1/2
HTAB C14 O4_$5
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
HTAB O7 O2_$2
HTAB C11 O4_$3
HTAB C13 O1_$4
HTAB C14 O7_$2
HTAB C14 O4_$5
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
HTAB O7 O2_$2
HTAB C11 O4_$3
HTAB C13 O1_$4
HTAB C14 O7_$2
HTAB C14 O4_$5
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
HTAB O7 O2_$2
HTAB C11 O4_$3
HTAB C13 O1_$4
HTAB C14 O7_$2
HTAB C14 O4_$5
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
HTAB O7 O2_$2
HTAB C11 O4_$3
HTAB C13 O1_$4
HTAB C14 O7_$2
HTAB C14 O4_$5
TEMP -123.170
WGHT 0.059000 0.154050
FVAR 0.43381
ZN1 5 0.234107 0.974645 0.251510 11.00000 0.00826 0.00992 =
0.01217 -0.00109 -0.00073 0.00036
ZN2 5 1.000000 0.500000 0.500000 10.50000 0.00965 0.01116 =
0.01069 0.00053 -0.00185 0.00065
O1 4 0.388380 0.874188 0.231517 11.00000 0.01364 0.01049 =
0.01800 0.00370 0.00221 0.00213
O2 4 0.228113 0.784553 0.309820 11.00000 0.01330 0.01926 =
0.02649 0.00594 0.00619 0.00367
O3 4 1.069652 0.544398 0.378689 11.00000 0.01215 0.01942 =
0.01257 0.00287 -0.00003 0.00403
O4 4 1.071173 0.564964 0.232982 11.00000 0.01365 0.01700 =
0.01336 0.00348 0.00469 0.00427
O5 4 0.169232 0.989082 0.375180 11.00000 0.02553 0.02266 =
0.01614 -0.00913 0.00772 -0.00950
O6 4 1.098163 0.376377 0.467302 11.00000 0.02199 0.01357 =
0.01684 0.00141 0.00437 0.00005
AFIX 3
H6WB 2 1.100683 0.373067 0.413322 11.00000 -1.50000
H6WA 2 1.043073 0.333467 0.480452 11.00000 -1.50000
AFIX 0
O7 4 0.863855 0.255318 0.519023 11.00000 0.02782 0.01976 =
0.02433 0.00575 0.00420 0.00229
AFIX 3
H7WB 2 0.782655 0.289428 0.503148 11.00000 -1.50000
H7WA 2 0.861755 0.249488 0.572813 11.00000 -1.50000
AFIX 0
N1 3 0.737096 0.472145 0.430913 11.00000 0.01173 0.01087 =
0.01538 0.00130 -0.00157 -0.00143
N2 3 0.649279 0.396018 0.443187 11.00000 0.01508 0.01556 =
0.01992 0.00430 -0.00415 -0.00245
N3 3 0.498627 0.392423 0.388866 11.00000 0.01391 0.01344 =
0.01954 0.00438 -0.00281 -0.00245
N4 3 0.484856 0.466639 0.339345 11.00000 0.01053 0.00965 =
0.01334 0.00336 -0.00126 -0.00134
N5 3 0.248194 1.027069 0.520993 11.00000 0.01932 0.01955 =
0.01978 -0.00365 -0.00291 0.00240
C1 1 0.364180 0.801894 0.273042 11.00000 0.01283 0.01195 =
0.01272 -0.00156 -0.00386 0.00247
C2 1 0.522409 0.739390 0.276575 11.00000 0.01151 0.01017 =
0.01169 -0.00233 -0.00157 0.00080
C3 1 0.683057 0.762835 0.242466 11.00000 0.01533 0.00947 =
0.01429 0.00185 -0.00064 -0.00129
AFIX 43
H3 2 0.690448 0.817022 0.212345 11.00000 -1.20000
AFIX 0
C4 1 0.832012 0.707565 0.252240 11.00000 0.01198 0.01240 =
0.01468 -0.00013 0.00221 -0.00080
AFIX 43
H4 2 0.940459 0.724027 0.228017 11.00000 -1.20000
AFIX 0
C5 1 0.825860 0.628104 0.297019 11.00000 0.01137 0.01102 =
0.00900 -0.00336 -0.00177 0.00119
C6 1 0.661897 0.602239 0.328549 11.00000 0.01282 0.00888 =
0.00875 -0.00178 -0.00319 -0.00093
C7 1 0.512787 0.658078 0.318687 11.00000 0.01044 0.01197 =
0.01160 -0.00089 -0.00041 -0.00079
AFIX 43
H7 2 0.402551 0.640943 0.340804 11.00000 -1.20000
AFIX 0
C8 1 0.632785 0.514619 0.367040 11.00000 0.00807 0.00920 =
0.01077 -0.00062 0.00117 0.00199
C9 1 0.999007 0.574828 0.305160 11.00000 0.00891 0.00802 =
0.01544 -0.00117 -0.00094 -0.00465
C10 1 0.213415 1.045889 0.434804 11.00000 0.00999 0.02302 =
0.01760 -0.00456 0.00239 -0.00082
C11 1 0.225722 1.143161 0.422314 11.00000 0.02302 0.01719 =
0.02113 -0.00299 0.00269 0.00060
AFIX 23
H11A 2 0.102844 1.169347 0.409339 11.00000 -1.20000
H11B 2 0.298283 1.157537 0.372554 11.00000 -1.20000
AFIX 0
C12 1 0.321246 1.175142 0.513111 11.00000 0.02734 0.01987 =
0.02867 -0.00925 -0.00425 0.00181
AFIX 23
H12A 2 0.454383 1.180990 0.511290 11.00000 -1.20000
H12B 2 0.271380 1.231951 0.529924 11.00000 -1.20000
AFIX 0
C13 1 0.279039 1.103607 0.578888 11.00000 0.03272 0.02373 =
0.02183 -0.00873 -0.00719 0.00175
AFIX 23
H13A 2 0.383109 1.094383 0.626095 11.00000 -1.20000
H13B 2 0.168984 1.118027 0.608023 11.00000 -1.20000
AFIX 0
C14 1 0.242247 0.940342 0.559407 11.00000 0.02505 0.02285 =
0.02644 0.00260 -0.00343 0.00007
AFIX 137
H14A 2 0.198676 0.898772 0.511891 11.00000 -1.50000
H14B 2 0.159196 0.940179 0.606063 11.00000 -1.50000
H14C 2 0.364854 0.923542 0.586193 11.00000 -1.50000
AFIX 0
HKLF 4
REM 1_a.res in P2(1)/n
REM R1 = 0.0233 for 2641 Fo > 4sig(Fo) and 0.0313 for all 2959 data
REM 251 parameters refined using 0 restraints
END
WGHT 0.0457 0.1075
REM Instructions for potential hydrogen bonds
HTAB O6 O1_$1
HTAB O6 O7
HTAB O7 N2
HTAB O7 O2_$2
HTAB C11 O4_$3
HTAB C13 O1_$4
HTAB C14 O7_$2
HTAB C14 O4_$5
REM Highest difference peak 0.505, deepest hole -0.574, 1-sigma level 0.207
Q1 1 0.8080 0.2353 0.5588 11.00000 0.05 0.51
Q2 1 0.5302 0.7132 0.3080 11.00000 0.05 0.50
Q3 1 0.5936 0.7424 0.2393 11.00000 0.05 0.49
Q4 1 0.4477 0.7713 0.2783 11.00000 0.05 0.47
Q5 1 0.6081 0.7587 0.2714 11.00000 0.05 0.47
;
_shelx_res_checksum 76357
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_2
_database_code_depnum_ccdc_archive 'CCDC 1998757'
loop_
_audit_author_name
_audit_author_address
'Liu Jiao'
;NWU
China
;
_audit_update_record
;
2020-04-23 deposited with the CCDC. 2020-06-15 downloaded from the CCDC.
;
_audit_creation_date 2020-04-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C18 H10 N8 O9 Pb2, H2 O'
_chemical_formula_sum 'C18 H11 N8 O10 Pb2'
_chemical_formula_weight 913.73
_chemical_melting_point ?
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 7.0192(10)
_cell_length_b 12.1615(18)
_cell_length_c 14.3322(19)
_cell_angle_alpha 66.712(4)
_cell_angle_beta 85.198(4)
_cell_angle_gamma 89.169(5)
_cell_volume 1119.6(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 5581
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 25.27
_cell_measurement_theta_min 2.82
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 15.094
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.2975
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1551 before and 0.0889 after correction. The Ratio of minimum to maximum transmission is 0.3992. The \l/2 correction factor is Not present.'
_exptl_absorpt_special_details ?
_exptl_crystal_colour ?
_exptl_crystal_density_diffrn 2.710
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 838
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1223
_diffrn_reflns_av_unetI/netI 0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 19780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.421
_diffrn_reflns_theta_min 2.825
_diffrn_ambient_temperature 149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 2936
_reflns_number_total 4102
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.38A (?, 2016)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 2.588
_refine_diff_density_min -2.609
_refine_diff_density_rms 0.411
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 226
_refine_ls_number_reflns 4102
_refine_ls_number_restraints 11
_refine_ls_R_factor_all 0.0896
_refine_ls_R_factor_gt 0.0564
_refine_ls_restrained_S_all 1.046
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+10.1997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1430
_refine_ls_wR_factor_ref 0.1657
_refine_special_details SQUEEZE
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
At 1.5 times of:
All O(H,H) groups
2. Restrained distances
O1-O10_$1
2.85 with sigma of 0.02
O9-H9A = O9-H9B
0.87 with sigma of 0.02
H9A-H9B
1.38 with sigma of 0.04
Pb1-H9A \\sim Pb1-H9B
with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O4) = Uanis(O5)
Uanis(C9) = Uanis(C13) = Uanis(C12) = Uanis(C17) = Uanis(C16) = Uanis(C15) =
Uanis(C14)
Uanis(C9) = Uanis(C6) = Uanis(C7) = Uanis(C2) = Uanis(C3) = Uanis(C4) =
Uanis(C5)
Uanis(C5) = Uanis(C11)
4.a Rotating group:
O10(H10A,H10B)
4.b :
N1(N2,N3,N4,C8), N6(N5,C11,N8,N7)
4.c Aromatic/amide H refined with riding coordinates:
N1(H1), N8(H8), C7(H7), C3(H3), C4(H4), C17(H17), C15(H15), C14(H14)
4.d Fitted hexagon refined as free rotating group:
C6(C7,C2,C3,C4,C5), C13(C12,C17,C16,C15,C14)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
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
Pb2 Pb 0.04189(8) 0.35315(5) 0.74791(4) 0.0202(2) Uani 1 1 d . . . . .
Pb1 Pb 0.49526(9) 0.11342(5) 0.84036(4) 0.0212(2) Uani 1 1 d D . . . .
O10 O 0.5987(17) 0.1162(10) 1.0123(7) 0.030(3) Uani 1 1 d D . . . .
H10A H 0.7220 0.1275 1.0072 0.045 Uiso 1 1 d GR . . . .
H10B H 0.5785 0.0454 1.0609 0.045 Uiso 1 1 d GR . . . .
O6 O 0.1829(16) 0.1548(10) 0.7568(8) 0.025(3) Uani 1 1 d . . . . .
O3 O 0.3989(15) 0.3263(9) 0.7870(9) 0.026(3) Uani 1 1 d . . . . .
O4 O 0.6954(16) 0.3205(11) 0.8273(9) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.4924(17) 0.9095(10) 0.7885(8) 0.031(3) Uani 1 1 d D . . . .
O8 O 0.1195(18) -0.2845(10) 0.5503(9) 0.035(3) Uani 1 1 d . . . . .
O5 O -0.1111(16) 0.1810(11) 0.7131(9) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.0791(19) -0.4084(11) 0.7159(10) 0.038(3) Uani 1 1 d . . . . .
O2 O 0.5796(14) 0.9567(9) 0.6263(8) 0.020(2) Uani 1 1 d . . . . .
N1 N 0.7537(15) 0.4620(8) 0.5955(6) 0.022(3) Uani 1 1 d . . . . .
H1 H 0.7720 0.4011 0.6529 0.026 Uiso 1 1 calc R . . . .
N2 N 0.7996(14) 0.4670(8) 0.5018(6) 0.023(3) Uani 1 1 d G . . . .
N3 N 0.7493(14) 0.5735(8) 0.4356(6) 0.024(3) Uani 1 1 d G . . . .
N4 N 0.6724(15) 0.6344(8) 0.4884(6) 0.023(3) Uani 1 1 d G U . . .
C8 C 0.6751(15) 0.5655(8) 0.5872(7) 0.019(3) Uani 1 1 d G . . . .
N6 N -0.0679(15) -0.1964(10) 1.0596(7) 0.033(4) Uani 1 1 d . . . . .
N5 N 0.0231(15) -0.2021(9) 0.9778(7) 0.032(4) Uani 1 1 d G . . . .
C11 C -0.0510(15) -0.1232(10) 0.8976(7) 0.0210(10) Uani 1 1 d G . . . .
N8 N -0.1881(15) -0.0688(10) 0.9299(7) 0.032(4) Uani 1 1 d G . . . .
H8 H -0.2602 -0.0121 0.8913 0.038 Uiso 1 1 calc R . . . .
N7 N -0.1985(15) -0.1141(10) 1.0300(7) 0.037(4) Uani 1 1 d G . . . .
C10 C 0.038(2) 0.1213(15) 0.7292(12) 0.025(4) Uani 1 1 d . . . . .
C6 C 0.6041(15) 0.5963(8) 0.6714(6) 0.0210(10) Uani 1 1 d . . . . .
C7 C 0.6012(15) 0.7171(7) 0.6543(5) 0.0210(10) Uani 1 1 d G . . . .
H7 H 0.6402 0.7758 0.5886 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5411(15) 0.7519(6) 0.7333(7) 0.0210(10) Uani 1 1 d G . . . .
C3 C 0.4840(15) 0.6659(8) 0.8294(6) 0.0210(10) Uani 1 1 d G . . . .
H3 H 0.4430 0.6897 0.8834 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4870(14) 0.5452(7) 0.8465(5) 0.0210(10) Uani 1 1 d G . . . .
H4 H 0.4480 0.4864 0.9122 0.025 Uiso 1 1 calc R . . . .
C5 C 0.5471(15) 0.5104(6) 0.7675(7) 0.0210(10) Uani 1 1 d G . . . .
C9 C 0.555(2) 0.3773(14) 0.7956(12) 0.0210(10) Uani 1 1 d . . . . .
C13 C 0.0474(15) 0.0065(7) 0.7144(7) 0.0210(10) Uani 1 1 d . . . . .
C12 C 0.0035(15) -0.1060(8) 0.7904(5) 0.0210(10) Uani 1 1 d G . . . .
C17 C 0.0200(15) -0.2072(7) 0.7681(6) 0.0210(10) Uani 1 1 d G . . . .
H17 H -0.0100 -0.2842 0.8201 0.025 Uiso 1 1 calc R . . . .
C16 C 0.0805(15) -0.1959(7) 0.6698(7) 0.0210(10) Uani 1 1 d G . . . .
C15 C 0.1245(15) -0.0834(8) 0.5938(5) 0.0210(10) Uani 1 1 d G . . . .
H15 H 0.1658 -0.0757 0.5266 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1079(15) 0.0178(7) 0.6161(6) 0.0210(10) Uani 1 1 d G . . . .
H14 H 0.1380 0.0948 0.5642 0.025 Uiso 1 1 calc R . . . .
C1 C 0.534(2) 0.8772(14) 0.7210(12) 0.018(3) Uani 1 1 d . . . . .
C18 C 0.095(2) -0.3081(14) 0.6463(13) 0.020(3) Uani 1 1 d . . . . .
O9 O 0.5569(15) 0.1748(10) 0.6268(8) 0.023(3) Uani 1 1 d D . . . .
H9A H 0.634(11) 0.197(14) 0.660(6) 0.034 Uiso 1 1 d DR . . . .
H9B H 0.444(5) 0.167(15) 0.658(6) 0.034 Uiso 1 1 d DR . . . .
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
Pb2 0.0214(4) 0.0150(3) 0.0231(4) -0.0060(3) -0.0037(3) 0.0026(3)
Pb1 0.0257(4) 0.0160(3) 0.0212(4) -0.0064(3) -0.0038(3) 0.0026(3)
O10 0.033(7) 0.029(7) 0.017(6) 0.003(5) 0.005(5) -0.020(6)
O6 0.025(6) 0.034(7) 0.024(6) -0.018(5) -0.006(5) 0.005(5)
O3 0.022(6) 0.014(6) 0.048(8) -0.017(5) -0.009(5) -0.003(5)
O4 0.024(5) 0.033(5) 0.038(5) -0.014(4) -0.007(4) 0.006(4)
O1 0.033(7) 0.028(7) 0.040(8) -0.021(6) 0.001(6) -0.006(6)
O8 0.052(8) 0.020(6) 0.039(8) -0.019(6) 0.005(6) -0.007(6)
O5 0.024(5) 0.033(5) 0.038(5) -0.014(4) -0.007(4) 0.006(4)
O7 0.050(9) 0.026(7) 0.042(8) -0.018(6) -0.011(6) 0.010(6)
O2 0.017(6) 0.022(6) 0.026(7) -0.015(5) 0.002(5) -0.003(5)
N1 0.035(8) 0.015(7) 0.013(7) -0.003(6) -0.002(6) -0.004(6)
N2 0.028(8) 0.026(8) 0.022(8) -0.016(6) -0.010(6) 0.009(7)
N3 0.023(8) 0.027(8) 0.030(8) -0.018(7) -0.010(6) 0.018(6)
N4 0.023(3) 0.022(3) 0.023(3) -0.0092(15) -0.0018(10) 0.0011(10)
C8 0.024(9) 0.014(8) 0.018(8) -0.006(7) 0.008(6) 0.002(7)
N6 0.033(9) 0.038(9) 0.027(8) -0.013(7) 0.003(7) 0.025(7)
N5 0.038(9) 0.032(9) 0.017(8) 0.000(7) 0.004(6) 0.018(7)
C11 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
N8 0.038(9) 0.041(9) 0.018(8) -0.010(7) -0.012(6) 0.027(8)
N7 0.032(9) 0.050(10) 0.029(9) -0.017(8) -0.010(7) 0.027(8)
C10 0.032(10) 0.022(9) 0.024(9) -0.011(7) -0.005(8) 0.005(8)
C6 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C7 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C2 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C3 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C4 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C5 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C9 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C13 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C12 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C17 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C16 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C15 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C14 0.023(2) 0.019(2) 0.020(2) -0.0067(19) -0.0019(18) -0.0001(19)
C1 0.021(9) 0.019(8) 0.020(9) -0.013(7) -0.004(7) 0.004(7)
C18 0.009(8) 0.015(8) 0.033(10) -0.007(8) -0.004(7) -0.004(6)
O9 0.020(6) 0.015(6) 0.034(7) -0.012(5) 0.002(5) 0.006(5)
_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
Pb2 O6 2.554(11) . ?
Pb2 O3 2.602(11) . ?
Pb2 O4 2.564(11) 1_455 ?
Pb2 O5 2.601(12) . ?
Pb2 N3 2.72(3) 2_666 ?
Pb2 N6 2.683(9) 2_557 ?
Pb1 O10 2.640(10) . ?
Pb1 O6 2.535(11) . ?
Pb1 O3 2.493(10) . ?
Pb1 N7 2.68(4) 2_557 ?
O10 H10A 0.8707 . ?
O10 H10B 0.8708 . ?
O6 C10 1.249(19) . ?
O3 C9 1.301(19) . ?
O4 Pb2 2.564(11) 1_655 ?
O4 C9 1.212(18) . ?
O1 C1 1.194(17) . ?
O8 C18 1.287(19) . ?
O5 C10 1.251(19) . ?
O7 C18 1.232(19) . ?
O2 C1 1.333(18) . ?
N1 H1 0.8800 . ?
N1 N2 1.332(7) . ?
N1 C8 1.332(7) . ?
N2 N3 1.332(7) . ?
N3 Pb2 2.720(9) 2_666 ?
N3 N4 1.332(7) . ?
N4 C8 1.332(7) . ?
C8 C6 1.449(10) . ?
N6 Pb2 2.683(9) 2_557 ?
N6 N5 1.313(7) . ?
N6 N7 1.314(7) . ?
N5 C11 1.313(7) . ?
C11 N8 1.313(7) . ?
C11 C12 1.484(11) . ?
N8 H8 0.8800 . ?
N8 N7 1.313(7) . ?
N7 Pb1 2.675(9) 2_557 ?
C10 C13 1.492(17) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H7 0.9500 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.464(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C9 1.507(17) . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C16 C18 1.530(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
O9 H9A 0.87(2) . ?
O9 H9B 0.86(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
O6 Pb2 O3 65.4(3) . . ?
O6 Pb2 O4 110.2(4) . 1_455 ?
O6 Pb2 O5 50.2(3) . . ?
O6 Pb2 N3 79.4(6) . 2_666 ?
O6 Pb2 N6 67.7(3) . 2_557 ?
O3 Pb2 N3 73.7(6) . 2_666 ?
O3 Pb2 N6 70.2(3) . 2_557 ?
O4 Pb2 O3 144.6(4) 1_455 . ?
O4 Pb2 O5 71.7(4) 1_455 . ?
O4 Pb2 N3 141.6(6) 1_455 2_666 ?
O4 Pb2 N6 75.8(3) 1_455 2_557 ?
O5 Pb2 O3 115.5(3) . . ?
O5 Pb2 N3 90.1(6) . 2_666 ?
O5 Pb2 N6 87.7(4) . 2_557 ?
N6 Pb2 N3 138.6(6) 2_557 2_666 ?
O10 Pb1 N7 66.8(7) . 2_557 ?
O6 Pb1 O10 133.1(3) . . ?
O6 Pb1 N7 67.8(7) . 2_557 ?
O3 Pb1 O10 89.4(4) . . ?
O3 Pb1 O6 67.3(4) . . ?
O3 Pb1 N7 73.8(7) . 2_557 ?
Pb1 O10 H10A 109.3 . . ?
Pb1 O10 H10B 109.3 . . ?
H10A O10 H10B 104.5 . . ?
Pb1 O6 Pb2 111.8(4) . . ?
C10 O6 Pb2 94.9(9) . . ?
C10 O6 Pb1 151.8(10) . . ?
Pb1 O3 Pb2 111.6(4) . . ?
C9 O3 Pb2 146.4(9) . . ?
C9 O3 Pb1 101.9(9) . . ?
C9 O4 Pb2 129.5(11) . 1_655 ?
C10 O5 Pb2 92.6(10) . . ?
N2 N1 H1 126.0 . . ?
C8 N1 H1 126.0 . . ?
C8 N1 N2 108.0 . . ?
N3 N2 N1 108.0 . . ?
N2 N3 Pb2 113.4(5) . 2_666 ?
N2 N3 N4 108.0 . . ?
N4 N3 Pb2 131.5(5) . 2_666 ?
C8 N4 N3 108.0 . . ?
N1 C8 C6 125.5(7) . . ?
N4 C8 N1 108.1 . . ?
N4 C8 C6 126.4(7) . . ?
N5 N6 Pb2 125.9(5) . 2_557 ?
N5 N6 N7 108.0 . . ?
N7 N6 Pb2 125.1(5) . 2_557 ?
N6 N5 C11 108.0 . . ?
N5 C11 N8 108.0 . . ?
N5 C11 C12 125.2(7) . . ?
N8 C11 C12 126.7(7) . . ?
C11 N8 H8 126.0 . . ?
N7 N8 C11 108.0 . . ?
N7 N8 H8 126.0 . . ?
N6 N7 Pb1 120.1(5) . 2_557 ?
N8 N7 Pb1 128.1(5) . 2_557 ?
N8 N7 N6 108.0 . . ?
O6 C10 O5 122.2(15) . . ?
O6 C10 C13 118.0(13) . . ?
O5 C10 C13 119.8(15) . . ?
C7 C6 C8 117.4(7) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 C8 122.6(7) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C2 C1 123.1(8) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 116.9(8) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C9 124.2(8) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 115.7(8) . . ?
O3 C9 C5 116.1(12) . . ?
O4 C9 O3 122.0(15) . . ?
O4 C9 C5 121.8(14) . . ?
C12 C13 C10 125.0(9) . . ?
C12 C13 C14 120.0 . . ?
C14 C13 C10 115.0(9) . . ?
C13 C12 C11 121.9(7) . . ?
C17 C12 C11 118.0(7) . . ?
C17 C12 C13 120.0 . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C18 119.3(8) . . ?
C15 C16 C18 120.7(8) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
O1 C1 O2 120.7(14) . . ?
O1 C1 C2 124.6(14) . . ?
O2 C1 C2 114.8(11) . . ?
O8 C18 C16 113.2(12) . . ?
O7 C18 O8 126.4(15) . . ?
O7 C18 C16 120.4(14) . . ?
H9A O9 H9B 107(5) . . ?
_shelx_res_file
;
aa_b_sq.res created by SHELXL-2014/7
TITL aa_b_a.res in P-1
REM Old TITL aa_b.res in P1
REM SHELXT solution in P-1
REM R1 0.108, Rweak 0.009, Alpha 0.063, Orientation as input
REM Formula found by SHELXT: C24 Pb2 N5 O7
CELL 0.71073 7.0192 12.1615 14.3322 66.712 85.198 89.169
ZERR 2 0.001 0.0018 0.0019 0.004 0.004 0.005
LATT 1
SFAC C H N O Pb
UNIT 36 22 16 20 4
EQIV $1 1-X,1-Y,2-Z
DFIX 2.85 O1 O10_$1
DFIX 0.87 O9 H9a O9 H9b
SADI Pb1 H9a Pb1 H9b
DANG 1.38 H9a H9b
ISOR 0.001 0.001 N4
EADP O4 O5
EADP C9 C13 C12 C17 C16 C15 C14
EADP C9 C6 C7 C2 C3 C4 C5
EADP C5 C11
L.S. 80 0 12
PLAN 20
TEMP -123.17
BOND $H
list 4
ABIN
fmap 2
acta NOHKL
OMIT -2 -2 2
OMIT 6 10 6
OMIT -2 5 1
OMIT -3 7 2
OMIT -3 9 4
OMIT -3 8 3
REM
REM
REM
WGHT 0.083500 10.199700
FVAR 0.27429
PB2 5 0.041887 0.353150 0.747907 11.00000 0.02145 0.01498 =
0.02306 -0.00602 -0.00374 0.00262
PB1 5 0.495260 0.113425 0.840357 11.00000 0.02568 0.01604 =
0.02123 -0.00641 -0.00378 0.00262
O10 4 0.598711 0.116171 1.012318 11.00000 0.03327 0.02910 =
0.01657 0.00261 0.00503 -0.02007
AFIX 7
H10A 2 0.722001 0.127536 1.007185 11.00000 -1.50000
H10B 2 0.578543 0.045419 1.060876 11.00000 -1.50000
AFIX 0
O6 4 0.182905 0.154775 0.756791 11.00000 0.02476 0.03404 =
0.02419 -0.01836 -0.00594 0.00536
O3 4 0.398928 0.326329 0.787026 11.00000 0.02150 0.01409 =
0.04832 -0.01659 -0.00911 -0.00312
O4 4 0.695439 0.320526 0.827332 11.00000 0.02382 0.03323 =
0.03817 -0.01442 -0.00721 0.00650
O1 4 0.492372 0.909511 0.788519 11.00000 0.03307 0.02758 =
0.04050 -0.02141 0.00141 -0.00647
O8 4 0.119538 -0.284543 0.550293 11.00000 0.05218 0.02015 =
0.03893 -0.01874 0.00534 -0.00679
O5 4 -0.111114 0.181016 0.713070 11.00000 0.02382 0.03323 =
0.03817 -0.01442 -0.00721 0.00650
O7 4 0.079062 -0.408422 0.715905 11.00000 0.04991 0.02630 =
0.04249 -0.01768 -0.01121 0.00951
O2 4 0.579624 0.956671 0.626327 11.00000 0.01720 0.02186 =
0.02620 -0.01530 0.00157 -0.00281
AFIX 9
N1 3 0.753681 0.462045 0.595542 11.00000 0.03488 0.01472 =
0.01310 -0.00286 -0.00177 -0.00380
AFIX 43
H1 2 0.772040 0.401125 0.652882 11.00000 -1.20000
AFIX 5
N2 3 0.799584 0.466992 0.501836 11.00000 0.02805 0.02576 =
0.02244 -0.01565 -0.00965 0.00869
N3 3 0.749338 0.573501 0.435630 11.00000 0.02276 0.02711 =
0.03021 -0.01824 -0.00971 0.01828
N4 3 0.672391 0.634447 0.488360 11.00000 0.02287 0.02231 =
0.02262 -0.00925 -0.00179 0.00108
C8 1 0.675126 0.565525 0.587150 11.00000 0.02374 0.01368 =
0.01757 -0.00577 0.00830 0.00178
AFIX 9
N6 3 -0.067899 -0.196447 1.059558 11.00000 0.03268 0.03758 =
0.02682 -0.01275 0.00276 0.02515
N5 3 0.023149 -0.202066 0.977778 11.00000 0.03794 0.03186 =
0.01714 -0.00044 0.00363 0.01780
C11 1 -0.051039 -0.123231 0.897646 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
N8 3 -0.188061 -0.068841 0.929904 11.00000 0.03764 0.04069 =
0.01772 -0.01042 -0.01153 0.02673
AFIX 43
H8 2 -0.260211 -0.012069 0.891258 11.00000 -1.20000
AFIX 5
N7 3 -0.198456 -0.114080 1.029967 11.00000 0.03219 0.04984 =
0.02948 -0.01717 -0.01022 0.02706
AFIX 0
C10 1 0.038244 0.121289 0.729186 11.00000 0.03208 0.02164 =
0.02352 -0.01091 -0.00530 0.00527
AFIX 66
C6 1 0.604135 0.596341 0.671396 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
C7 1 0.601155 0.717092 0.654263 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H7 2 0.640155 0.775836 0.588568 11.00000 -1.20000
AFIX 65
C2 1 0.541111 0.751891 0.733251 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
C3 1 0.484047 0.665939 0.829373 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H3 2 0.443010 0.689723 0.883357 11.00000 -1.20000
AFIX 65
C4 1 0.487027 0.545188 0.846508 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H4 2 0.448026 0.486444 0.912203 11.00000 -1.20000
AFIX 65
C5 1 0.547070 0.510388 0.767521 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 0
C9 1 0.554510 0.377266 0.795603 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 66
C13 1 0.047447 0.006546 0.714396 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
C12 1 0.003500 -0.105995 0.790399 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
C17 1 0.020034 -0.207236 0.768111 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H17 2 -0.010002 -0.284152 0.820056 11.00000 -1.20000
AFIX 65
C16 1 0.080516 -0.195937 0.669821 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
C15 1 0.124464 -0.083397 0.593818 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H15 2 0.165801 -0.075676 0.526641 11.00000 -1.20000
AFIX 65
C14 1 0.107931 0.017845 0.616104 11.00000 0.02253 0.01885 =
0.02050 -0.00672 -0.00188 -0.00014
AFIX 43
H14 2 0.137967 0.094761 0.564159 11.00000 -1.20000
AFIX 0
C1 1 0.534270 0.877224 0.721035 11.00000 0.02062 0.01887 =
0.02031 -0.01306 -0.00446 0.00395
C18 1 0.094949 -0.308150 0.646336 11.00000 0.00869 0.01517 =
0.03322 -0.00681 -0.00377 -0.00422
O9 4 0.556911 0.174781 0.626766 11.00000 0.01984 0.01472 =
0.03423 -0.01155 0.00242 0.00570
H9A 2 0.634460 0.196888 0.660332 11.00000 -1.50000
H9B 2 0.444379 0.167314 0.658153 11.00000 -1.50000
HKLF 4
REM aa_b_a.res in P-1
REM R1 = 0.0564 for 2936 Fo > 4sig(Fo) and 0.0896 for all 4102 data
REM 226 parameters refined using 11 restraints
END
WGHT 0.0834 10.5130
REM Highest difference peak 2.588, deepest hole -2.609, 1-sigma level 0.411
Q1 1 0.0174 0.3161 0.8384 11.00000 0.05 2.59
Q2 1 -0.0909 0.2804 0.8183 11.00000 0.05 2.53
Q3 1 -0.0906 0.3045 0.7390 11.00000 0.05 2.53
Q4 1 0.5239 0.1425 0.7554 11.00000 0.05 2.42
Q5 1 0.0463 0.3878 0.6620 11.00000 0.05 2.35
Q6 1 0.6603 0.1566 0.8524 11.00000 0.05 2.30
Q7 1 0.4969 0.0817 0.9263 11.00000 0.05 2.29
Q8 1 0.3589 0.0615 0.8401 11.00000 0.05 2.24
Q9 1 0.6154 0.1799 0.7673 11.00000 0.05 2.23
Q10 1 0.6377 -0.0424 1.0820 11.00000 0.05 2.10
Q11 1 0.1782 0.4192 0.6820 11.00000 0.05 2.03
Q12 1 0.1791 0.3789 0.7991 11.00000 0.05 2.01
Q13 1 0.6637 0.2018 0.7640 11.00000 0.05 1.99
Q14 1 0.1432 0.3655 0.8271 11.00000 0.05 1.95
Q15 1 0.2016 0.4011 0.7619 11.00000 0.05 1.89
Q16 1 0.9378 0.3403 0.6632 11.00000 0.05 1.87
Q17 1 0.3921 0.1043 0.7660 11.00000 0.05 1.86
Q18 1 0.8005 0.2174 0.8367 11.00000 0.05 1.75
Q19 1 0.6766 0.0121 1.1202 11.00000 0.05 1.72
Q20 1 -0.0325 -0.2899 1.0591 11.00000 0.05 1.71
;
_shelx_res_checksum 60903
_platon_squeeze_details ?
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 0.000 0.500 0.000 76 21 ' '
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_3
_database_code_depnum_ccdc_archive 'CCDC 1998758'
loop_
_audit_author_name
_audit_author_address
'Liu Jiao'
;NWU
China
;
_audit_update_record
;
2020-04-23 deposited with the CCDC. 2020-06-15 downloaded from the CCDC.
;
_audit_creation_date 2020-04-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C9 H5 N4 O5 Pb Zn0.5'
_chemical_formula_sum 'C9 H5 N4 O5 Pb Zn0.50'
_chemical_formula_weight 489.04
_chemical_melting_point ?
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'
Pb Pb -3.3944 10.1111 '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'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 20.796(4)
_cell_length_b 22.171(4)
_cell_length_c 6.8392(12)
_cell_angle_alpha 90
_cell_angle_beta 105.035(5)
_cell_angle_gamma 90
_cell_volume 3045.4(10)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 9136
_cell_measurement_temperature 158(2)
_cell_measurement_theta_max 25.396
_cell_measurement_theta_min 2.737
_shelx_estimated_absorpt_T_max 0.383
_shelx_estimated_absorpt_T_min 0.155
_exptl_absorpt_coefficient_mu 11.868
_exptl_absorpt_correction_T_max 0.7452
_exptl_absorpt_correction_T_min 0.5619
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1181 before and 0.0907 after correction. The Ratio of minimum to maximum transmission is 0.7540. The \l/2 correction factor is Not present.'
_exptl_absorpt_special_details ?
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.133
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1792
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0915
_diffrn_reflns_av_unetI/netI 0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 22431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 24.997
_diffrn_reflns_theta_max 24.997
_diffrn_reflns_theta_min 2.737
_diffrn_ambient_temperature 158.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type \w
_diffrn_measurement_method ?
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 2319
_reflns_number_total 2677
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.38A (?, 2016)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 3.105
_refine_diff_density_min -3.412
_refine_diff_density_rms 0.311
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.083
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 148
_refine_ls_number_reflns 2677
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0639
_refine_ls_R_factor_gt 0.0566
_refine_ls_restrained_S_all 1.083
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+127.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1424
_refine_ls_wR_factor_ref 0.1470
_refine_special_details SQUEEZE
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C3)
Uanis(C6) = Uanis(C4)
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4)
Uanis(C8) = Uanis(C5) = Uanis(C3) = Uanis(C6)
3.a Rotating group:
O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
C6(H6), C7(H7), C3(H3)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
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
Pb1 Pb 0.20402(2) 0.79414(2) 0.20756(7) 0.0259(2) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.61869(9) 0.2500 0.0185(4) Uani 1 2 d S T P . .
O5 O 0.1107(5) 0.7381(5) -0.0039(15) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.1197 0.7258 -0.1198 0.064 Uiso 1 1 d GR . . . .
H5B H 0.0750 0.7623 -0.0483 0.064 Uiso 1 1 d GR . . . .
O4 O 0.2179(5) 0.6854(4) 0.3896(14) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.4312(6) 0.7478(5) 0.5669(17) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.3559(5) 0.3883(4) 0.4241(15) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.3820(6) 0.7077(5) 0.5631(16) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.4744(5) 0.7266(5) 0.4784(15) 0.025(2) Uani 1 1 d . . . . .
O1 O 0.4473(4) 0.4401(4) 0.5689(14) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.4521(5) 0.6700(4) 0.4038(14) 0.020(2) Uani 1 1 d . . . . .
O3 O 0.2646(6) 0.6969(4) 0.1379(15) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.2510(6) 0.5536(6) 0.2915(17) 0.0226(11) Uani 1 1 d . . . . .
H6 H 0.2041 0.5554 0.2386 0.027 Uiso 1 1 calc R . . . .
C5 C 0.2884(6) 0.6069(6) 0.3318(17) 0.0226(11) Uani 1 1 d . . . . .
C4 C 0.3573(6) 0.6046(6) 0.4165(17) 0.0226(11) Uani 1 1 d . . . . .
C9 C 0.3966(6) 0.6601(5) 0.4607(16) 0.016(2) Uani 1 1 d . . . . .
C8 C 0.2548(6) 0.6664(6) 0.2784(17) 0.0226(11) Uani 1 1 d . . . . .
C7 C 0.2824(6) 0.4987(6) 0.3288(18) 0.0226(11) Uani 1 1 d . . . . .
H7 H 0.2575 0.4625 0.2950 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3513(6) 0.4959(5) 0.4168(17) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.3879(6) 0.5490(6) 0.4619(17) 0.0226(11) Uani 1 1 d . . . . .
H3 H 0.4343 0.5470 0.5244 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3866(6) 0.4356(5) 0.4761(18) 0.022(3) Uani 1 1 d . . . . .
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
Pb1 0.0368(3) 0.0311(3) 0.0131(3) 0.00480(19) 0.0122(2) 0.0148(2)
Zn1 0.0237(10) 0.0195(9) 0.0158(9) 0.000 0.0116(8) 0.000
O5 0.048(6) 0.057(7) 0.022(5) -0.008(5) 0.009(5) 0.003(5)
O4 0.041(5) 0.037(5) 0.027(5) 0.013(4) 0.025(4) 0.021(4)
N3 0.032(6) 0.034(6) 0.023(6) -0.006(5) 0.010(5) 0.006(5)
O2 0.043(6) 0.032(5) 0.033(5) 0.006(4) 0.010(4) 0.005(5)
N4 0.032(6) 0.030(6) 0.019(5) 0.003(4) 0.017(5) 0.003(5)
N2 0.031(6) 0.033(6) 0.013(5) 0.007(4) 0.011(4) 0.006(5)
O1 0.029(5) 0.024(5) 0.030(5) 0.008(4) 0.013(4) -0.001(4)
N1 0.031(6) 0.015(5) 0.012(5) -0.002(4) 0.005(4) -0.001(4)
O3 0.062(7) 0.039(6) 0.024(5) 0.013(4) 0.024(5) 0.013(5)
C6 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C5 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C4 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C9 0.022(6) 0.020(6) 0.006(5) 0.002(4) 0.000(4) -0.002(5)
C8 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C7 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C2 0.020(6) 0.026(6) 0.009(6) -0.003(4) 0.008(5) 0.003(5)
C3 0.029(3) 0.031(3) 0.010(2) 0.0057(19) 0.009(2) -0.001(2)
C1 0.032(7) 0.025(6) 0.016(6) -0.010(5) 0.017(5) -0.012(5)
_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
Pb1 O5 2.438(11) . ?
Pb1 O4 2.694(9) . ?
Pb1 O2 2.478(10) 4 ?
Pb1 N4 2.668(10) 7_566 ?
Pb1 O3 2.602(10) . ?
Pb1 O3 2.617(10) 7_565 ?
Zn1 O1 1.931(9) 6_565 ?
Zn1 O1 1.931(9) 5_666 ?
Zn1 N1 1.984(10) . ?
Zn1 N1 1.984(10) 2_655 ?
O4 C8 1.283(15) . ?
N3 N4 1.350(16) . ?
N3 N2 1.295(15) . ?
O2 Pb1 2.478(10) 4_545 ?
O2 C1 1.231(15) . ?
N4 Pb1 2.668(10) 7_566 ?
N4 C9 1.345(15) . ?
N2 N1 1.390(15) . ?
O1 Zn1 1.931(9) 5_666 ?
O1 C1 1.261(15) . ?
N1 C9 1.327(15) . ?
O3 Pb1 2.617(9) 7_565 ?
O3 C8 1.234(15) . ?
C6 C5 1.404(18) . ?
C6 C7 1.374(18) . ?
C5 C4 1.399(17) . ?
C5 C8 1.493(18) . ?
C4 C9 1.466(17) . ?
C4 C3 1.385(17) . ?
C7 C2 1.403(17) . ?
C2 C3 1.391(17) . ?
C2 C1 1.529(17) . ?
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
O5 Pb1 O4 78.0(3) . . ?
O5 Pb1 O2 88.0(3) . 4 ?
O5 Pb1 N4 77.8(3) . 7_566 ?
O5 Pb1 O3 81.4(4) . 7_565 ?
O5 Pb1 O3 79.5(4) . . ?
O2 Pb1 O4 154.8(3) 4 . ?
O2 Pb1 N4 82.9(3) 4 7_566 ?
O2 Pb1 O3 80.1(3) 4 7_565 ?
O2 Pb1 O3 148.6(3) 4 . ?
N4 Pb1 O4 73.9(3) 7_566 . ?
O3 Pb1 O4 49.0(3) . . ?
O3 Pb1 O4 117.6(3) 7_565 . ?
O3 Pb1 N4 153.4(4) 7_565 7_566 ?
O3 Pb1 N4 121.6(3) . 7_566 ?
O3 Pb1 O3 69.6(3) . 7_565 ?
O1 Zn1 O1 95.1(5) 6_565 5_666 ?
O1 Zn1 N1 109.0(4) 5_666 . ?
O1 Zn1 N1 109.0(4) 6_565 2_655 ?
O1 Zn1 N1 116.5(4) 6_565 . ?
O1 Zn1 N1 116.5(4) 5_666 2_655 ?
N1 Zn1 N1 110.1(6) . 2_655 ?
C8 O4 Pb1 91.7(7) . . ?
N2 N3 N4 111.5(10) . . ?
C1 O2 Pb1 175.4(9) . 4_545 ?
N3 N4 Pb1 128.2(8) . 7_566 ?
C9 N4 Pb1 124.8(8) . 7_566 ?
C9 N4 N3 104.8(10) . . ?
N3 N2 N1 107.0(10) . . ?
C1 O1 Zn1 126.7(8) . 5_666 ?
N2 N1 Zn1 123.1(8) . . ?
C9 N1 Zn1 130.9(8) . . ?
C9 N1 N2 105.9(9) . . ?
Pb1 O3 Pb1 110.4(3) . 7_565 ?
C8 O3 Pb1 97.2(8) . . ?
C8 O3 Pb1 151.0(9) . 7_565 ?
C7 C6 C5 119.8(12) . . ?
C6 C5 C8 119.7(11) . . ?
C4 C5 C6 120.3(12) . . ?
C4 C5 C8 119.9(11) . . ?
C5 C4 C9 120.7(11) . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 C9 120.1(11) . . ?
N4 C9 C4 125.3(11) . . ?
N1 C9 N4 110.7(10) . . ?
N1 C9 C4 124.0(10) . . ?
O4 C8 C5 117.4(10) . . ?
O3 C8 O4 121.7(12) . . ?
O3 C8 C5 120.8(11) . . ?
C6 C7 C2 120.1(12) . . ?
C7 C2 C1 121.2(11) . . ?
C3 C2 C7 119.8(11) . . ?
C3 C2 C1 118.9(10) . . ?
C4 C3 C2 120.6(11) . . ?
O2 C1 O1 126.0(12) . . ?
O2 C1 C2 119.5(11) . . ?
O1 C1 C2 114.4(10) . . ?
_shelx_res_file
;
f_c_sq.res created by SHELXL-2014/7
TITL f_c_a.res in C2/c
REM Old TITL f_c in C2/c #15
REM SHELXT solution in C2/c
REM R1 0.154, Rweak 0.013, Alpha 0.132, Orientation as input
REM Formula found by SHELXT: C22 N8 O8 Pb2 Zn
CELL 0.71073 20.796 22.171 6.8392 90 105.035 90
ZERR 8 0.004 0.004 0.0012 0 0.005 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N O Pb Zn
UNIT 72 40 32 40 8 4
EADP C7 C3
EADP C6 C4
EADP C7 C6 C5 C4
EADP C8 C5 C3 C6
L.S. 60 0 14
PLAN 10
SIZE 0.25 0.13 0.1
TEMP -115
list 4
ABIN
fmap 2
acta
REM
REM
REM
WGHT 0.073100 127.193993
FVAR 0.09572
PB1 5 0.204018 0.794138 0.207558 11.00000 0.03678 0.03109 =
0.01313 0.00480 0.01223 0.01477
ZN1 6 0.500000 0.618685 0.250000 10.50000 0.02374 0.01948 =
0.01582 0.00000 0.01161 0.00000
O5 4 0.110675 0.738125 -0.003941 11.00000 0.04849 0.05743 =
0.02229 -0.00794 0.00870 0.00270
AFIX 7
H5A 2 0.119672 0.725842 -0.119829 11.00000 -1.50000
H5B 2 0.075041 0.762339 -0.048262 11.00000 -1.50000
AFIX 0
O4 4 0.217862 0.685429 0.389573 11.00000 0.04108 0.03660 =
0.02722 0.01320 0.02481 0.02083
N3 3 0.431166 0.747819 0.566893 11.00000 0.03249 0.03415 =
0.02324 -0.00611 0.01042 0.00603
O2 4 0.355946 0.388301 0.424091 11.00000 0.04305 0.03164 =
0.03267 0.00567 0.00978 0.00536
N4 3 0.381987 0.707742 0.563072 11.00000 0.03176 0.03019 =
0.01937 0.00258 0.01713 0.00335
N2 3 0.474395 0.726648 0.478351 11.00000 0.03135 0.03298 =
0.01274 0.00700 0.01093 0.00595
O1 4 0.447282 0.440069 0.568940 11.00000 0.02894 0.02383 =
0.03032 0.00770 0.01275 -0.00115
N1 3 0.452063 0.669968 0.403836 11.00000 0.03115 0.01533 =
0.01200 -0.00216 0.00488 -0.00143
O3 4 0.264552 0.696890 0.137857 11.00000 0.06181 0.03899 =
0.02440 0.01264 0.02429 0.01262
C6 1 0.251005 0.553559 0.291544 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
AFIX 43
H6 2 0.204058 0.555391 0.238631 11.00000 -1.20000
AFIX 0
C5 1 0.288412 0.606941 0.331809 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
C4 1 0.357250 0.604560 0.416504 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
C9 1 0.396612 0.660093 0.460728 11.00000 0.02163 0.01987 =
0.00587 0.00226 0.00023 -0.00184
C8 1 0.254759 0.666407 0.278420 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
C7 1 0.282446 0.498656 0.328834 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
AFIX 43
H7 2 0.257538 0.462492 0.295007 11.00000 -1.20000
AFIX 0
C2 1 0.351270 0.495934 0.416784 11.00000 0.02036 0.02555 =
0.00905 -0.00300 0.00802 0.00321
C3 1 0.387877 0.548961 0.461878 11.00000 0.02901 0.03093 =
0.01038 0.00574 0.00941 -0.00054
AFIX 43
H3 2 0.434303 0.547029 0.524359 11.00000 -1.20000
AFIX 0
C1 1 0.386565 0.435603 0.476124 11.00000 0.03247 0.02476 =
0.01552 -0.01036 0.01740 -0.01225
HKLF 4
REM f_c_a.res in C2/c
REM R1 = 0.0566 for 2319 Fo > 4sig(Fo) and 0.0639 for all 2677 data
REM 148 parameters refined using 0 restraints
END
WGHT 0.0731 127.0824
REM Highest difference peak 3.105, deepest hole -3.412, 1-sigma level 0.311
Q1 1 0.2397 0.8206 0.2200 11.00000 0.05 3.11
Q2 1 0.2493 0.7824 0.2351 11.00000 0.05 3.02
Q3 1 0.1590 0.8096 0.1807 11.00000 0.05 2.86
Q4 1 0.1816 0.8302 0.2066 11.00000 0.05 2.70
Q5 1 0.1633 0.7656 0.1708 11.00000 0.05 2.57
Q6 1 0.2172 0.7497 0.1898 11.00000 0.05 2.09
Q7 1 0.5353 0.6503 0.2654 11.00000 0.05 1.77
Q8 1 0.5339 0.5905 0.2797 11.00000 0.05 1.43
Q9 1 0.1287 0.7318 0.1556 11.00000 0.05 1.26
Q10 1 0.3854 0.3383 0.3867 11.00000 0.05 1.11
;
_shelx_res_checksum 54996
_shelx_fab_file
;
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22 0 0 -0.02 0.00
3 1 0 7.28 0.00
5 1 0 -0.24 0.00
7 1 0 -3.20 0.00
9 1 0 -1.30 0.00
11 1 0 -2.58 0.00
13 1 0 -4.82 0.00
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-17 1 1 -1.64 0.00
-15 1 1 -0.67 0.00
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-3 19 5 0.26 0.00
-1 19 5 0.47 0.00
1 19 5 2.40 0.00
3 19 5 0.10 0.00
-8 20 5 -1.31 0.00
-6 20 5 1.68 0.00
-4 20 5 -2.04 0.00
-2 20 5 0.36 0.00
0 20 5 -2.46 0.00
-20 0 6 2.74 0.00
-18 0 6 1.04 0.00
-16 0 6 0.63 0.00
-14 0 6 1.09 0.00
-12 0 6 3.31 0.00
-10 0 6 -1.63 0.00
-8 0 6 4.07 0.00
-6 0 6 -3.31 0.00
-4 0 6 -3.16 0.00
-2 0 6 1.39 0.00
0 0 6 -1.13 0.00
2 0 6 -0.68 0.00
4 0 6 1.18 0.00
6 0 6 2.36 0.00
8 0 6 1.70 0.00
10 0 6 -3.01 0.00
-19 1 6 -1.25 0.00
-17 1 6 -0.64 0.00
-15 1 6 0.62 0.00
-13 1 6 -3.35 0.00
-11 1 6 -0.48 0.00
-9 1 6 -0.79 0.00
-7 1 6 -1.57 0.00
-5 1 6 4.10 0.00
-3 1 6 -0.60 0.00
-1 1 6 0.44 0.00
1 1 6 0.24 0.00
3 1 6 -0.41 0.00
5 1 6 -1.74 0.00
7 1 6 -1.40 0.00
9 1 6 -1.05 0.00
11 1 6 3.67 0.00
-20 2 6 0.86 0.00
-18 2 6 0.08 0.00
-16 2 6 -1.65 0.00
-14 2 6 0.60 0.00
-12 2 6 2.92 0.00
-10 2 6 -0.01 0.00
-8 2 6 1.04 0.00
-6 2 6 -0.61 0.00
-4 2 6 0.35 0.00
-2 2 6 -0.81 0.00
0 2 6 -0.24 0.00
2 2 6 1.29 0.00
4 2 6 0.97 0.00
6 2 6 -0.02 0.00
8 2 6 1.27 0.00
10 2 6 2.08 0.00
-19 3 6 -0.31 0.00
-17 3 6 2.08 0.00
-15 3 6 1.32 0.00
-13 3 6 -1.47 0.00
-11 3 6 -0.91 0.00
-9 3 6 -0.61 0.00
-7 3 6 0.57 0.00
-5 3 6 -1.81 0.00
-3 3 6 0.66 0.00
-1 3 6 1.99 0.00
1 3 6 -0.40 0.00
3 3 6 -0.64 0.00
5 3 6 0.19 0.00
7 3 6 1.17 0.00
9 3 6 -2.70 0.00
11 3 6 -3.49 0.00
-20 4 6 -0.49 0.00
-18 4 6 -0.67 0.00
-16 4 6 -2.16 0.00
-14 4 6 1.00 0.00
-12 4 6 -2.57 0.00
-10 4 6 1.15 0.00
-8 4 6 -0.39 0.00
-6 4 6 0.15 0.00
-4 4 6 0.14 0.00
-2 4 6 -2.35 0.00
0 4 6 -2.46 0.00
2 4 6 -2.33 0.00
4 4 6 -0.26 0.00
6 4 6 -0.85 0.00
8 4 6 -0.99 0.00
10 4 6 2.87 0.00
-19 5 6 0.00 0.00
-17 5 6 1.91 0.00
-15 5 6 -2.32 0.00
-13 5 6 4.10 0.00
-11 5 6 4.52 0.00
-9 5 6 -1.71 0.00
-7 5 6 1.41 0.00
-5 5 6 1.25 0.00
-3 5 6 1.55 0.00
-1 5 6 1.93 0.00
1 5 6 6.94 0.00
3 5 6 2.90 0.00
5 5 6 0.05 0.00
7 5 6 0.54 0.00
9 5 6 2.37 0.00
-18 6 6 -2.13 0.00
-16 6 6 2.02 0.00
-14 6 6 0.10 0.00
-12 6 6 -9.65 0.00
-10 6 6 -1.34 0.00
-8 6 6 -0.09 0.00
-6 6 6 -2.27 0.00
-4 6 6 -2.23 0.00
-2 6 6 1.05 0.00
0 6 6 -6.43 0.00
2 6 6 -7.09 0.00
4 6 6 -1.00 0.00
6 6 6 0.31 0.00
8 6 6 -1.48 0.00
10 6 6 -3.49 0.00
-19 7 6 2.32 0.00
-17 7 6 0.89 0.00
-15 7 6 -2.95 0.00
-13 7 6 6.15 0.00
-11 7 6 5.46 0.00
-9 7 6 0.59 0.00
-7 7 6 1.19 0.00
-5 7 6 2.11 0.00
-3 7 6 -1.09 0.00
-1 7 6 1.43 0.00
1 7 6 7.89 0.00
3 7 6 2.04 0.00
5 7 6 1.65 0.00
7 7 6 -0.67 0.00
9 7 6 2.28 0.00
-18 8 6 -2.70 0.00
-16 8 6 0.80 0.00
-14 8 6 -1.58 0.00
-12 8 6 -2.35 0.00
-10 8 6 -1.39 0.00
-8 8 6 -1.02 0.00
-6 8 6 -0.40 0.00
-4 8 6 -0.12 0.00
-2 8 6 0.35 0.00
0 8 6 -4.89 0.00
2 8 6 -2.10 0.00
4 8 6 -1.95 0.00
6 8 6 -2.30 0.00
8 8 6 1.53 0.00
-17 9 6 0.40 0.00
-15 9 6 2.52 0.00
-13 9 6 -1.33 0.00
-11 9 6 -2.67 0.00
-9 9 6 1.08 0.00
-7 9 6 -0.27 0.00
-5 9 6 0.49 0.00
-3 9 6 0.70 0.00
-1 9 6 3.76 0.00
1 9 6 1.59 0.00
3 9 6 0.78 0.00
5 9 6 3.63 0.00
7 9 6 0.73 0.00
9 9 6 -2.99 0.00
-18 10 6 2.74 0.00
-16 10 6 -1.88 0.00
-14 10 6 -1.73 0.00
-12 10 6 5.90 0.00
-10 10 6 1.21 0.00
-8 10 6 0.44 0.00
-6 10 6 -1.44 0.00
-4 10 6 -1.38 0.00
-2 10 6 -3.72 0.00
0 10 6 -2.41 0.00
2 10 6 -0.47 0.00
4 10 6 -2.08 0.00
6 10 6 -1.84 0.00
8 10 6 0.66 0.00
-17 11 6 -3.47 0.00
-15 11 6 2.98 0.00
-13 11 6 -1.82 0.00
-11 11 6 -2.79 0.00
-9 11 6 -0.92 0.00
-7 11 6 1.32 0.00
-5 11 6 3.12 0.00
-3 11 6 1.61 0.00
-1 11 6 2.61 0.00
1 11 6 0.50 0.00
3 11 6 1.92 0.00
5 11 6 -1.11 0.00
7 11 6 1.25 0.00
-16 12 6 2.23 0.00
-14 12 6 -1.52 0.00
-12 12 6 0.08 0.00
-10 12 6 0.65 0.00
-8 12 6 -0.08 0.00
-6 12 6 -3.69 0.00
-4 12 6 -1.19 0.00
-2 12 6 0.04 0.00
0 12 6 0.78 0.00
2 12 6 -1.56 0.00
4 12 6 1.44 0.00
6 12 6 1.83 0.00
-15 13 6 -1.85 0.00
-13 13 6 2.19 0.00
-11 13 6 0.36 0.00
-9 13 6 -0.59 0.00
-7 13 6 1.93 0.00
-5 13 6 1.83 0.00
-3 13 6 -0.33 0.00
-1 13 6 -3.13 0.00
1 13 6 -0.93 0.00
3 13 6 -0.20 0.00
5 13 6 -2.61 0.00
-14 14 6 0.27 0.00
-12 14 6 -1.16 0.00
-10 14 6 2.33 0.00
-8 14 6 -0.47 0.00
-6 14 6 -0.60 0.00
-4 14 6 -1.97 0.00
-2 14 6 1.55 0.00
0 14 6 3.43 0.00
2 14 6 0.84 0.00
4 14 6 0.99 0.00
-13 15 6 0.82 0.00
-11 15 6 -3.29 0.00
-9 15 6 -2.84 0.00
-7 15 6 0.19 0.00
-5 15 6 1.67 0.00
-3 15 6 3.09 0.00
-1 15 6 -2.02 0.00
1 15 6 -1.60 0.00
3 15 6 -1.23 0.00
-10 16 6 5.87 0.00
-8 16 6 1.62 0.00
-6 16 6 -1.36 0.00
-4 16 6 -3.44 0.00
-2 16 6 -1.88 0.00
0 16 6 0.39 0.00
2 16 6 1.48 0.00
-9 17 6 -5.03 0.00
-7 17 6 0.94 0.00
-5 17 6 1.85 0.00
-3 17 6 1.48 0.00
-1 17 6 1.70 0.00
-17 1 7 3.22 0.00
-15 1 7 0.32 0.00
-13 1 7 -0.20 0.00
-11 1 7 0.41 0.00
-9 1 7 -0.63 0.00
-7 1 7 -0.70 0.00
-5 1 7 1.58 0.00
-3 1 7 -1.62 0.00
-1 1 7 -1.60 0.00
1 1 7 -0.44 0.00
3 1 7 -0.06 0.00
5 1 7 0.93 0.00
-16 2 7 -1.88 0.00
-14 2 7 -0.79 0.00
-12 2 7 -1.01 0.00
-10 2 7 -0.24 0.00
-8 2 7 0.89 0.00
-6 2 7 -2.70 0.00
-4 2 7 -0.84 0.00
-2 2 7 2.51 0.00
0 2 7 0.52 0.00
2 2 7 1.15 0.00
4 2 7 -0.20 0.00
6 2 7 -0.81 0.00
-17 3 7 1.61 0.00
-15 3 7 1.47 0.00
-13 3 7 3.28 0.00
-11 3 7 0.90 0.00
-9 3 7 -0.26 0.00
-7 3 7 3.20 0.00
-5 3 7 3.66 0.00
-3 3 7 -0.67 0.00
-1 3 7 0.73 0.00
1 3 7 -1.10 0.00
3 3 7 -1.69 0.00
5 3 7 -0.93 0.00
-16 4 7 -0.20 0.00
-14 4 7 -4.41 0.00
-12 4 7 -2.99 0.00
-10 4 7 0.79 0.00
-8 4 7 -2.31 0.00
-6 4 7 -4.62 0.00
-4 4 7 -0.31 0.00
-2 4 7 -2.51 0.00
0 4 7 -1.11 0.00
2 4 7 2.36 0.00
4 4 7 2.71 0.00
6 4 7 1.75 0.00
-15 5 7 3.05 0.00
-13 5 7 3.95 0.00
-11 5 7 0.36 0.00
-9 5 7 -0.62 0.00
-7 5 7 2.90 0.00
-5 5 7 -0.65 0.00
-3 5 7 1.05 0.00
-1 5 7 3.59 0.00
1 5 7 -1.21 0.00
3 5 7 -2.40 0.00
5 5 7 -3.56 0.00
-16 6 7 -2.37 0.00
-14 6 7 -2.31 0.00
-12 6 7 -1.48 0.00
-10 6 7 0.66 0.00
-8 6 7 0.96 0.00
-6 6 7 2.44 0.00
-4 6 7 2.55 0.00
-2 6 7 -2.62 0.00
0 6 7 -0.34 0.00
2 6 7 1.12 0.00
4 6 7 2.55 0.00
-15 7 7 1.74 0.00
-13 7 7 -0.03 0.00
-11 7 7 1.15 0.00
-9 7 7 -1.46 0.00
-7 7 7 -4.59 0.00
-5 7 7 -4.72 0.00
-3 7 7 -0.15 0.00
-1 7 7 -0.03 0.00
1 7 7 -0.44 0.00
3 7 7 -0.86 0.00
-14 8 7 0.73 0.00
-12 8 7 -0.26 0.00
-10 8 7 -0.43 0.00
-8 8 7 3.58 0.00
-6 8 7 5.66 0.00
-4 8 7 0.90 0.00
-2 8 7 0.91 0.00
0 8 7 1.04 0.00
2 8 7 0.31 0.00
4 8 7 0.47 0.00
-13 9 7 -0.53 0.00
-11 9 7 -0.89 0.00
-9 9 7 -1.03 0.00
-7 9 7 -4.04 0.00
-5 9 7 -1.01 0.00
-3 9 7 0.51 0.00
-1 9 7 -1.86 0.00
1 9 7 -0.16 0.00
3 9 7 -0.93 0.00
-12 10 7 2.33 0.00
-10 10 7 2.61 0.00
-8 10 7 1.19 0.00
-6 10 7 0.52 0.00
-4 10 7 -1.94 0.00
-2 10 7 1.12 0.00
0 10 7 0.12 0.00
2 10 7 0.49 0.00
-11 11 7 -4.52 0.00
-9 11 7 -2.14 0.00
-7 11 7 1.00 0.00
-5 11 7 2.54 0.00
-3 11 7 -0.22 0.00
-1 11 7 -0.37 0.00
1 11 7 1.09 0.00
-10 12 7 3.66 0.00
-8 12 7 0.17 0.00
-6 12 7 -3.65 0.00
-4 12 7 -0.44 0.00
-2 12 7 1.22 0.00
-7 13 7 2.43 0.00
-5 13 7 2.17 0.00
-3 13 7 -1.69 0.00
-10 0 8 -1.21 0.00
-8 0 8 0.97 0.00
-6 0 8 -0.40 0.00
-4 0 8 3.64 0.00
-9 1 8 0.18 0.00
-7 1 8 -0.47 0.00
-5 1 8 -1.08 0.00
-3 1 8 -2.64 0.00
-10 2 8 -3.00 0.00
-8 2 8 0.51 0.00
-6 2 8 1.22 0.00
-4 2 8 -0.11 0.00
-9 3 8 2.80 0.00
-7 3 8 -2.44 0.00
-5 3 8 0.32 0.00
-3 3 8 2.10 0.00
-8 4 8 -0.40 0.00
-6 4 8 2.53 0.00
-4 4 8 -2.92 0.00
2 0 0 23.41 0.00
24 0 0 2.33 0.00
1 1 0 -56.78 0.00
0 2 0 25.66 0.00
24 2 0 0.60 0.00
24 4 0 -1.40 0.00
21 13 0 1.17 0.00
17 19 0 -2.25 0.00
16 20 0 1.02 0.00
15 21 0 0.32 0.00
10 24 0 -0.71 0.00
4 26 0 -0.80 0.00
23 1 1 -0.92 0.00
23 3 1 -1.61 0.00
-24 6 1 1.31 0.00
22 8 1 -3.11 0.00
21 11 1 -0.44 0.00
-22 12 1 0.98 0.00
19 15 1 -0.73 0.00
-20 16 1 0.41 0.00
18 16 1 2.09 0.00
-19 17 1 -1.58 0.00
-18 18 1 -1.97 0.00
-15 21 1 3.27 0.00
-14 22 1 -1.17 0.00
11 23 1 5.39 0.00
-9 25 1 -1.12 0.00
7 25 1 -0.41 0.00
-4 26 1 0.09 0.00
2 26 1 -0.94 0.00
4 26 1 -2.01 0.00
21 7 2 0.89 0.00
20 10 2 1.54 0.00
18 14 2 -1.43 0.00
-20 16 2 0.52 0.00
-19 17 2 -3.16 0.00
-16 20 2 0.18 0.00
-15 21 2 -1.67 0.00
-14 22 2 2.36 0.00
9 23 2 -0.08 0.00
-10 24 2 0.34 0.00
-7 25 2 -1.98 0.00
-2 26 2 2.42 0.00
20 2 3 -3.70 0.00
-24 6 3 0.17 0.00
19 7 3 0.27 0.00
18 10 3 1.31 0.00
-22 12 3 0.73 0.00
16 14 3 -1.34 0.00
-18 18 3 -0.91 0.00
-17 19 3 0.37 0.00
8 22 3 -0.86 0.00
-11 23 3 -1.05 0.00
-8 24 3 -0.49 0.00
-24 0 4 -0.26 0.00
18 0 4 -1.36 0.00
-24 2 4 -0.55 0.00
18 2 4 0.73 0.00
-24 4 4 0.18 0.00
-23 7 4 -0.85 0.00
17 7 4 1.44 0.00
-22 10 4 3.69 0.00
16 10 4 -1.01 0.00
-20 14 4 0.82 0.00
-19 15 4 -5.62 0.00
13 15 4 1.71 0.00
12 16 4 -1.38 0.00
11 17 4 -0.43 0.00
10 18 4 0.67 0.00
-15 19 4 -0.64 0.00
9 19 4 0.28 0.00
-14 20 4 0.65 0.00
-10 22 4 -1.51 0.00
4 22 4 -0.43 0.00
-7 23 4 0.67 0.00
-5 23 4 -1.95 0.00
-3 23 4 -1.92 0.00
-1 23 4 -0.15 0.00
1 23 4 -0.51 0.00
-23 1 5 -2.20 0.00
15 1 5 -0.51 0.00
-23 3 5 -1.57 0.00
15 3 5 1.90 0.00
-22 6 5 1.64 0.00
-21 9 5 0.60 0.00
12 12 5 3.78 0.00
-19 13 5 -1.03 0.00
11 13 5 -1.56 0.00
-18 14 5 -1.02 0.00
10 14 5 -0.48 0.00
-17 15 5 1.55 0.00
-16 16 5 -1.24 0.00
-15 17 5 1.95 0.00
7 17 5 1.67 0.00
-14 18 5 -1.41 0.00
6 18 5 -0.72 0.00
-10 20 5 -2.96 0.00
2 20 5 -0.69 0.00
-7 21 5 -1.24 0.00
-5 21 5 0.17 0.00
-3 21 5 1.02 0.00
-1 21 5 1.02 0.00
-21 1 6 -1.80 0.00
-21 3 6 0.55 0.00
11 5 6 -1.72 0.00
-20 6 6 -0.08 0.00
10 8 6 -0.70 0.00
-19 9 6 0.18 0.00
7 13 6 1.09 0.00
6 14 6 -1.29 0.00
-12 16 6 0.97 0.00
-11 17 6 -3.02 0.00
1 17 6 -0.53 0.00
-8 18 6 2.07 0.00
-6 18 6 -1.69 0.00
-4 18 6 1.23 0.00
-2 18 6 -0.86 0.00
7 1 7 0.74 0.00
-18 2 7 -4.31 0.00
7 3 7 0.46 0.00
-17 5 7 -0.96 0.00
6 6 7 1.90 0.00
5 7 7 -1.33 0.00
-16 8 7 -2.06 0.00
-15 9 7 0.29 0.00
-14 10 7 -1.05 0.00
-13 11 7 -0.21 0.00
-12 12 7 2.07 0.00
0 12 7 -1.50 0.00
-9 13 7 -2.00 0.00
-1 13 7 0.49 0.00
-8 14 7 0.22 0.00
-6 14 7 -2.11 0.00
-4 14 7 0.45 0.00
-12 0 8 -1.10 0.00
-2 0 8 1.91 0.00
-11 1 8 2.04 0.00
-1 1 8 -0.48 0.00
-12 2 8 -0.53 0.00
-2 2 8 0.53 0.00
-11 3 8 2.32 0.00
-1 3 8 -0.80 0.00
-10 4 8 -2.94 0.00
-2 4 8 -0.58 0.00
-9 5 8 1.49 0.00
-7 5 8 -1.57 0.00
-5 5 8 -0.41 0.00
-3 5 8 1.87 0.00
-8 6 8 0.06 0.00
-6 6 8 1.33 0.00
-4 6 8 0.09 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.500 -0.036 472 49 ' '
2 0.500 0.000 0.074 472 49 ' '
_platon_squeeze_details
(replace by semicolon in column 1 when used as .sqf)
TITL f_c C 1 2/c 1 R = 0.06
CELL 20.7960 22.1710 6.8392 90.00 105.04 90.00
SPGR C2/c
# Solvent Accessible Volume = 946.6
# Electrons Found in S.A.V. = 97.3
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.311 0.337 0.279 ! 3.44 eA-3
Q102 0.750 0.217 0.783 ! 3.23 eA-3
Q103 0.657 0.314 0.154 ! 3.20 eA-3
Q104 0.745 0.319 0.221 ! 3.04 eA-3
Q105 0.783 0.250 0.805 ! 2.81 eA-3
Q106 0.163 0.232 0.690 ! 2.50 eA-3
Q107 0.537 0.353 0.746 ! 1.63 eA-3
Q108 0.962 0.094 0.213 ! 1.62 eA-3
Q109 0.847 0.134 0.843 ! 1.61 eA-3
Q110 0.778 0.362 0.238 ! 1.49 eA-3
Q111 0.370 0.227 0.350 ! 1.48 eA-3
Q112 0.564 0.442 0.501 ! 1.46 eA-3
Q113 0.242 0.037 0.713 ! 1.45 eA-3
Q114 0.118 0.165 0.594 ! 1.42 eA-3
Q115 0.790 0.311 0.273 ! 1.39 eA-3
Q116 0.620 0.292 0.056 ! 1.32 eA-3
Q117 0.718 0.366 0.183 ! 1.30 eA-3
Q118 0.300 0.038 0.252 ! 1.20 eA-3
Q119 0.688 0.397 0.126 ! 1.17 eA-3
Q120 0.637 0.186 0.070 ! 1.16 eA-3
Q121 0.312 0.093 0.308 ! 1.16 eA-3
Q122 0.815 0.282 0.772 ! 1.12 eA-3
Q123 0.218 0.305 0.659 ! 1.12 eA-3
Q124 0.604 0.307 0.905 ! 1.11 eA-3
Q125 0.659 0.211 0.653 ! 1.10 eA-3
Q126 0.027 0.033 0.404 ! 1.09 eA-3
Q127 0.596 0.205-0.003 ! 1.08 eA-3
Q128 0.235 0.226 0.242 ! 1.07 eA-3
Q129 0.474 0.303 0.464 ! 1.07 eA-3
Q130 0.783 0.071 0.754 ! 1.05 eA-3
Q131 0.214 0.143 0.186 ! 1.01 eA-3
Q132 0.068 0.226 0.443 ! 1.01 eA-3
Q133 0.924 0.186 0.969 ! 0.99 eA-3
Q134 0.373 0.233 0.876 ! 0.99 eA-3
Q135 0.500 0.484 0.761 ! 0.97 eA-3
Q136 0.499 0.436 0.841 ! 0.97 eA-3
Q137 0.312 0.469 0.340 ! 0.97 eA-3
Q138 0.677 0.209 0.726 ! 0.96 eA-3
Q139 0.841 0.279 0.060 ! 0.94 eA-3
Q140 0.341 0.216 0.565 ! 0.94 eA-3
Q141 0.871 0.219 0.281 ! 0.92 eA-3
Q142 0.320 0.225 0.867 ! 0.92 eA-3
Q143 0.319 0.446 0.834 ! 0.92 eA-3
Q144 0.917 0.283 0.632 ! 0.91 eA-3
Q145 0.970 0.248 0.054 ! 0.90 eA-3
Q146 0.414 0.313 0.686 ! 0.88 eA-3
Q147 0.298 0.165 0.216 ! 0.88 eA-3
Q148 0.343 0.243 0.032 ! 0.88 eA-3
Q149 0.769 0.398 0.370 ! 0.88 eA-3
Q150 0.180 0.110 0.126 ! 0.87 eA-3
Q151 0.749 0.485 0.648 ! 0.86 eA-3
C152 1.000 0.492 0.751 ! 0.86 eA-3
Q153 0.440 0.500 0.499 ! 0.85 eA-3
Q154 0.993 0.190 0.310 ! 0.85 eA-3
Q155 0.955 0.007 0.123 ! 0.84 eA-3
Q156 0.869 0.047 0.875 ! 0.84 eA-3
Q157 0.081 0.292-0.002 ! 0.84 eA-3
Q158 0.749 0.458 0.806 ! 0.84 eA-3
Q159 0.774 0.072 0.872 ! 0.83 eA-3
Q160 0.782 0.319 0.723 ! 0.83 eA-3
Q161 0.625 0.376 0.586 ! 0.83 eA-3
Q162 0.168 0.172 0.873 ! 0.81 eA-3
Q163 0.146 0.086 0.963 ! 0.81 eA-3
Q164 0.159 0.108 0.498 ! 0.80 eA-3
Q165 0.633 0.415 0.597 ! 0.80 eA-3
Q166 0.834 0.243 0.250 ! 0.80 eA-3
Q167 0.621 0.342 0.190 ! 0.79 eA-3
Q168 0.679 0.210 0.905 ! 0.79 eA-3
C169 0.491 0.061 0.849 ! 0.78 eA-3
Q170 0.565 0.414 0.345 ! 0.77 eA-3
Q171 0.245 0.400 0.309 ! 0.77 eA-3
Q172 0.107 0.031 0.524 ! 0.76 eA-3
Q173 0.878 0.322 0.628 ! 0.76 eA-3
Q174 0.130 0.158 0.442 ! 0.75 eA-3
Q175 0.571 0.439 0.808 ! 0.75 eA-3
Q176 0.338 0.266 0.874 ! 0.75 eA-3
Q177 0.485 0.420 0.281 ! 0.74 eA-3
Q178 0.833 0.119 0.125 ! 0.74 eA-3
Q179 0.516 0.482 0.622 ! 0.73 eA-3
Q180 0.887 0.158 0.657 ! 0.73 eA-3
Q181 0.287 0.122 0.434 ! 0.73 eA-3
C182 0.511 0.011 0.067 ! 0.73 eA-3
C183 0.078 0.375 0.311 ! 0.72 eA-3
Q184 0.529 0.478 0.434 ! 0.72 eA-3
Q185 0.369 0.438 0.588 ! 0.71 eA-3
Q186 0.530 0.224 0.248 ! 0.71 eA-3
Q187 0.894 0.279 0.528 ! 0.71 eA-3
Q188 0.799 0.205 0.147 ! 0.71 eA-3
Q189 0.443 0.366 0.061 ! 0.70 eA-3
Q190 0.944 0.225 0.876 ! 0.70 eA-3
C191 0.534 0.033 0.505 ! 0.70 eA-3
Q192 0.127 0.279 0.815 ! 0.69 eA-3
Q193 0.028 0.087 0.478 ! 0.69 eA-3
Q194 0.155 0.187 0.192 ! 0.69 eA-3
Q195 0.651 0.125 0.148 ! 0.69 eA-3
Q196 0.886 0.025 0.441 ! 0.69 eA-3
Q197 0.067 0.056 0.538 ! 0.68 eA-3
Q198 0.764 0.499 0.250 ! 0.68 eA-3
C199 0.924 0.478 0.787 ! 0.68 eA-3
(replace by semicolon in column 1 when used as .sqf)
;
_shelx_fab_checksum 83265
_platon_squeeze_details ?
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 0.000 0.500 -0.036 472 49 ' '
2 0.500 0.000 0.074 472 49 ' '
_olex2_submission_special_instructions 'No special instructions were received'