#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032845
loop_
_publ_author_name
'Karmakar, Anirban'
'Hazra, Susanta'
'Guedes da Silva, M Fátima C'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Synthesis, structure and catalytic application of lead(II) complexes in
 cyanosilylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              268
_journal_page_last               280
_journal_paper_doi               10.1039/c4dt02316a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C37 H30 N22 O21 Pb5, 2(C3 H7 N1 O1), C1 H4 O'
_chemical_formula_sum            'C44 H48 N24 O24 Pb5'
_chemical_formula_weight         2333.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 111.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1919(17)
_cell_length_b                   19.7200(10)
_cell_length_c                   11.8904(8)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.46
_cell_volume                     6165.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    13.708
_exptl_absorpt_correction_T_max  0.10
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_description       Block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;These disordered dimethylformamide and 
 methanol molecules could not be modelled reliably, were 
 removed from the model but included in the empirical formulae.
 This justify the B-level alert in the checkcif report.The strategy
 improved the R1 factor by 8.20%. The electron count suggests the presence of 
 8 DMF and 4 methanol molecules per unit cell (electron count = 392), 
 2 DMF and one methanol molecules per asymmetric unit.
 Thermogravimetric and elemental analysis data support these results.
;
_refine_diff_density_max         7.152
_refine_diff_density_min         -2.589
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0626
_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/[σ²(Fo²)+(0.0902P)²+293.6295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4847
_reflns_number_total             5832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02316a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7032845--7032850.cif.'
_cod_database_code               7032845
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.114
_shelx_estimated_absorpt_t_max   0.218
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb1 Pb 0.13608(2) 0.23519(3) 0.09129(5) 0.03445(18) Uani 1 1 d . . .
Pb3 Pb 0.20830(3) 0.0000 0.09361(10) 0.0548(3) Uani 1 2 d S T P
Pb2 Pb 0.06991(3) 0.0000 0.11283(10) 0.0555(3) Uani 1 2 d S T P
Pb4 Pb 0.37188(4) 0.0000 -0.14929(9) 0.0583(3) Uani 1 2 d S T P
N13 N 0.1024(8) 0.0000 -0.1224(17) 0.050(5) Uani 1 2 d S T P
O1 O 0.1450(3) 0.3532(5) 0.1674(9) 0.039(2) Uani 1 1 d . . .
N7 N 0.0492(4) 0.2629(5) 0.1439(12) 0.041(3) Uani 1 1 d . . .
O5 O 0.0861(4) 0.1374(5) 0.1420(10) 0.047(2) Uani 1 1 d . . .
O11 O 0.2304(6) 0.0000 -0.0985(19) 0.070(5) Uani 1 2 d S T P
O3 O 0.1982(3) 0.1407(5) 0.1364(10) 0.047(2) Uani 1 1 d . . .
N4 N 0.2352(4) 0.2672(5) 0.1421(10) 0.034(2) Uani 1 1 d . . .
N5 N 0.3366(4) 0.2903(6) 0.1765(14) 0.051(3) Uani 1 1 d . . .
O6 O 0.0169(4) 0.0907(5) 0.1519(13) 0.063(3) Uani 1 1 d . . .
N6 N 0.3509(4) 0.1771(6) 0.1686(13) 0.052(3) Uani 1 1 d . . .
H6A H 0.3816 0.1870 0.1764 0.078 Uiso 1 1 calc R U .
H6B H 0.3413 0.1354 0.1624 0.078 Uiso 1 1 calc R U .
C12 C 0.0222(5) 0.2119(7) 0.1584(11) 0.032(3) Uani 1 1 d . . .
O4 O 0.2734(4) 0.0968(5) 0.1607(13) 0.065(3) Uani 1 1 d . . .
N1 N 0.1657(5) 0.2434(6) 0.3102(11) 0.043(3) Uani 1 1 d . . .
C11 C 0.0440(5) 0.1423(7) 0.1507(12) 0.036(3) Uani 1 1 d . . .
O2 O 0.1660(6) 0.4215(6) 0.3244(12) 0.074(4) Uani 1 1 d . . .
O8 O 0.2260(7) 0.0000 0.397(3) 0.104(9) Uani 1 2 d S T P
C8 C 0.2535(5) 0.3299(8) 0.1518(14) 0.043(3) Uani 1 1 d . . .
H8 H 0.2325 0.3667 0.1489 0.052 Uiso 1 1 calc R U .
N9 N -0.0542(4) 0.1692(7) 0.1835(12) 0.049(3) Uani 1 1 d . . .
H9A H -0.0822 0.1775 0.1944 0.074 Uiso 1 1 calc R U .
H9B H -0.0446 0.1281 0.1812 0.074 Uiso 1 1 calc R U .
C21 C 0.2735(11) 0.0000 -0.087(3) 0.058(6) Uani 1 2 d S T P
H21 H 0.2967 0.0000 -0.0082 0.070 Uiso 1 2 calc R U P
N10 N 0.0906(9) 0.0000 0.3409(17) 0.055(5) Uani 1 2 d S T P
C9 C 0.3039(5) 0.3402(8) 0.1662(15) 0.047(4) Uani 1 1 d . . .
H9 H 0.3154 0.3846 0.1689 0.057 Uiso 1 1 calc R U .
C7 C 0.2666(5) 0.2152(6) 0.1501(11) 0.030(3) Uani 1 1 d . . .
O7 O 0.1582(7) 0.0000 0.224(2) 0.080(6) Uani 1 2 d S T P
C15 C -0.0255(5) 0.2208(7) 0.1701(12) 0.037(3) Uani 1 1 d . . .
N8 N -0.0425(5) 0.2841(7) 0.1746(16) 0.063(4) Uani 1 1 d . . .
O10 O 0.0701(8) 0.0000 -0.215(2) 0.098(8) Uani 1 2 d S T P
O9 O 0.1238(6) -0.0529(7) -0.0789(17) 0.096(5) Uani 1 1 d . . .
C6 C 0.2451(5) 0.1458(7) 0.1496(13) 0.037(3) Uani 1 1 d . . .
C10 C 0.3185(5) 0.2258(7) 0.1661(12) 0.035(3) Uani 1 1 d . . .
C2 C 0.1715(5) 0.3044(7) 0.3622(13) 0.041(3) Uani 1 1 d . . .
C13 C 0.0322(6) 0.3242(8) 0.148(2) 0.064(5) Uani 1 1 d . . .
H13 H 0.0512 0.3613 0.1404 0.076 Uiso 1 1 calc R U .
O12 O 0.2912(8) 0.0000 -0.165(2) 0.089(6) Uani 1 2 d S T P
C14 C -0.0143(6) 0.3348(8) 0.1637(19) 0.063(5) Uani 1 1 d . . .
H14 H -0.0254 0.3790 0.1665 0.076 Uiso 1 1 calc R U .
C1 C 0.1599(5) 0.3635(7) 0.2791(15) 0.043(3) Uani 1 1 d . . .
C20 C 0.1596(14) 0.0000 0.527(3) 0.082(10) Uani 1 2 d S T P
N2 N 0.1973(9) 0.2576(10) 0.5622(15) 0.096(7) Uani 1 1 d . . .
C3 C 0.1765(7) 0.1884(8) 0.3813(16) 0.059(4) Uani 1 1 d . . .
H3 H 0.1734 0.1455 0.3470 0.071 Uiso 1 1 calc R U .
C17 C 0.1440(10) 0.0000 0.400(3) 0.069(7) Uani 1 2 d S TU P
C18 C 0.0619(13) 0.0000 0.391(4) 0.100(12) Uani 1 2 d S T P
H18 H 0.0273 0.0000 0.3460 0.120 Uiso 1 2 calc R U P
C4 C 0.1920(8) 0.1950(11) 0.5020(17) 0.075(6) Uani 1 1 d . . .
H4 H 0.1997 0.1557 0.5485 0.090 Uiso 1 1 calc R U .
C19 C 0.0779(16) 0.0000 0.522(4) 0.132(18) Uani 1 2 d S T P
H19 H 0.0532 0.0000 0.5571 0.159 Uiso 1 2 calc R U P
C5 C 0.1882(9) 0.3105(11) 0.4887(19) 0.076(6) Uani 1 1 d . . .
C16 C 0.1757(10) 0.0000 0.343(2) 0.062(6) Uani 1 2 d S TU P
N3 N 0.1951(10) 0.3697(10) 0.5468(16) 0.112(8) Uani 1 1 d . . .
H3A H 0.2045 0.3705 0.6241 0.167 Uiso 1 1 calc R U .
H3B H 0.1902 0.4071 0.5070 0.167 Uiso 1 1 calc R U .
N11 N 0.1296(15) 0.0000 0.598(3) 0.135(14) Uani 1 2 d S T P
N12 N 0.2142(14) 0.0000 0.606(4) 0.142(14) Uani 1 2 d S T P
H12A H 0.2227 0.0000 0.6835 0.213 Uiso 1 2 calc R U P
H12B H 0.2373 0.0000 0.5750 0.213 Uiso 1 2 calc R U P
O13 O 0.3898(8) 0.0534(11) 0.080(2) 0.130(8) Uani 1 1 d . U .
C22 C 0.394(2) 0.0000 0.139(6) 0.141(19) Uani 1 2 d S TU P
H22 H 0.4010 0.0000 0.2217 0.169 Uiso 1 2 calc R U P
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'
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
N1 Pb1 O1 66.2(4) . .
N1 Pb1 O3 82.9(4) . .
O1 Pb1 O3 131.0(3) . .
N1 Pb1 O5 78.8(4) . .
O1 Pb1 O5 127.4(3) . .
O3 Pb1 O5 78.0(3) . .
N1 Pb1 N4 79.5(4) . .
O1 Pb1 N4 74.9(3) . .
O3 Pb1 N4 62.4(3) . .
O5 Pb1 N4 136.6(3) . .
N1 Pb1 N7 74.8(4) . .
O1 Pb1 N7 73.5(3) . .
O3 Pb1 N7 135.0(3) . .
O5 Pb1 N7 59.8(3) . .
N4 Pb1 N7 145.2(4) . .
O7 Pb3 O4 108.3(4) . 6
O7 Pb3 O4 108.3(4) . .
O4 Pb3 O4 96.1(5) 6 .
O7 Pb3 O11 160.4(6) . .
O4 Pb3 O11 84.3(4) 6 .
O4 Pb3 O11 84.3(4) . .
O7 Pb3 O9 85.9(6) . 6
O4 Pb3 O9 148.2(5) 6 6
O4 Pb3 O9 106.3(4) . 6
O11 Pb3 O9 76.0(5) . 6
O7 Pb3 O9 85.9(6) . .
O4 Pb3 O9 106.3(4) 6 .
O4 Pb3 O9 148.2(5) . .
O11 Pb3 O9 76.0(5) . .
O9 Pb3 O9 45.0(6) 6 .
O7 Pb2 O6 118.7(4) . .
O7 Pb2 O6 118.7(4) . 6
O6 Pb2 O6 92.4(5) . 6
O7 Pb2 N10 67.5(8) . .
O6 Pb2 N10 74.0(5) . .
O6 Pb2 N10 74.0(5) 6 .
O7 Pb2 O5 80.5(2) . 6
O6 Pb2 O5 140.5(3) . 6
O6 Pb2 O5 49.4(3) 6 6
N10 Pb2 O5 84.4(2) . 6
O7 Pb2 O5 80.5(2) . .
O6 Pb2 O5 49.4(3) . .
O6 Pb2 O5 140.5(3) 6 .
N10 Pb2 O5 84.4(2) . .
O5 Pb2 O5 160.6(4) 6 .
O12 Pb4 O2 79.3(6) . 4_545
O12 Pb4 O2 79.3(6) . 7
O2 Pb4 O2 76.4(5) 4_545 7
O10 N13 O9 120.3(12) . 6
O10 N13 O9 120.3(12) . .
O9 N13 O9 117(2) 6 .
C1 O1 Pb1 119.2(9) . .
C13 N7 C12 117.9(11) . .
C13 N7 Pb1 123.5(9) . .
C12 N7 Pb1 118.5(8) . .
C11 O5 Pb1 125.8(9) . .
C11 O5 Pb2 88.0(8) . .
Pb1 O5 Pb2 141.8(4) . .
C21 O11 Pb3 118(2) . .
C6 O3 Pb1 125.9(8) . .
C8 N4 C7 118.7(11) . .
C8 N4 Pb1 125.0(8) . .
C7 N4 Pb1 116.1(8) . .
C9 N5 C10 117.3(11) . .
C11 O6 Pb2 99.8(8) . .
N7 C12 C15 122.4(12) . .
N7 C12 C11 114.8(11) . .
C15 C12 C11 122.6(12) . .
C6 O4 Pb3 100.8(8) . .
C2 N1 C3 118.4(13) . .
C2 N1 Pb1 119.4(9) . .
C3 N1 Pb1 122.2(11) . .
O5 C11 O6 122.6(13) . .
O5 C11 C12 119.8(12) . .
O6 C11 C12 117.6(11) . .
C1 O2 Pb4 104.9(10) . 7
N4 C8 C9 119.8(13) . .
O11 C21 O12 128(3) . .
C18 N10 C17 123(3) . .
C18 N10 Pb2 128(2) . .
C17 N10 Pb2 109.0(18) . .
N5 C9 C8 123.6(14) . .
N4 C7 C10 121.4(12) . .
N4 C7 C6 116.3(11) . .
C10 C7 C6 122.1(11) . .
C16 O7 Pb2 120.6(18) . .
C16 O7 Pb3 127.0(16) . .
Pb2 O7 Pb3 112.4(9) . .
N9 C15 N8 117.3(12) . .
N9 C15 C12 123.5(13) . .
N8 C15 C12 119.1(13) . .
C14 N8 C15 117.8(12) . .
N13 O9 Pb3 98.9(11) . .
O4 C6 O3 123.6(12) . .
O4 C6 C7 118.1(11) . .
O3 C6 C7 118.2(12) . .
N6 C10 N5 116.3(12) . .
N6 C10 C7 124.6(12) . .
N5 C10 C7 119.0(12) . .
N1 C2 C5 120.5(14) . .
N1 C2 C1 116.0(13) . .
C5 C2 C1 123.5(15) . .
N7 C13 C14 120.9(14) . .
C21 O12 Pb4 130(2) . .
N8 C14 C13 121.7(14) . .
O2 C1 O1 122.9(14) . .
O2 C1 C2 118.0(14) . .
O1 C1 C2 119.1(13) . .
N11 C20 C17 129(3) . .
N11 C20 N12 110(3) . .
C17 C20 N12 122(4) . .
C5 N2 C4 113.3(17) . .
N1 C3 C4 120.5(17) . .
C16 C17 N10 123(3) . .
C16 C17 C20 124(3) . .
N10 C17 C20 114(3) . .
N10 C18 C19 123(3) . .
C3 C4 N2 124.0(17) . .
N11 C19 C18 122(3) . .
N2 C5 N3 112.9(19) . .
N2 C5 C2 123.2(19) . .
N3 C5 C2 123.9(19) . .
C17 C16 O7 120(3) . .
C17 C16 O8 124(3) . .
O7 C16 O8 116(3) . .
C19 N11 C20 109(3) . .
O13 C22 O13 116(6) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N1 2.436(12) .
Pb1 O1 2.477(10) .
Pb1 O3 2.481(10) .
Pb1 O5 2.584(10) .
Pb1 N4 2.711(10) .
Pb1 N7 2.793(10) .
Pb3 O7 2.44(2) .
Pb3 O4 2.567(11) 6
Pb3 O4 2.567(11) .
Pb3 O11 2.58(2) .
Pb3 O9 2.729(16) 6
Pb3 O9 2.729(16) .
Pb2 O7 2.360(18) .
Pb2 O6 2.479(11) .
Pb2 O6 2.479(11) 6
Pb2 N10 2.56(2) .
Pb2 O5 2.750(10) 6
Pb2 O5 2.750(10) .
Pb4 O12 2.22(2) .
Pb4 O2 2.504(13) 4_545
Pb4 O2 2.504(13) 7
N13 O10 1.15(3) .
N13 O9 1.222(18) 6
N13 O9 1.222(18) .
O1 C1 1.257(18) .
N7 C13 1.309(19) .
N7 C12 1.309(17) .
O5 C11 1.232(15) .
O11 C21 1.17(3) .
O3 C6 1.275(16) .
N4 C8 1.328(17) .
N4 C7 1.337(16) .
N5 C9 1.324(19) .
N5 C10 1.361(18) .
O6 C11 1.274(17) .
N6 C10 1.318(18) .
C12 C15 1.412(17) .
C12 C11 1.520(18) .
O4 C6 1.229(17) .
N1 C2 1.336(19) .
N1 C3 1.340(19) .
O2 C1 1.249(18) .
O2 Pb4 2.504(13) 7
O8 C16 1.33(3) .
C8 C9 1.384(18) .
N9 C15 1.345(18) .
C21 O12 1.20(3) .
N10 C18 1.17(4) .
N10 C17 1.41(3) .
C7 C10 1.420(18) .
C7 C6 1.497(18) .
O7 C16 1.32(3) .
C15 N8 1.345(19) .
N8 C14 1.31(2) .
C2 C5 1.41(2) .
C2 C1 1.48(2) .
C13 C14 1.41(2) .
C20 N11 1.39(5) .
C20 C17 1.41(4) .
C20 N12 1.49(5) .
N2 C5 1.32(3) .
N2 C4 1.41(3) .
C3 C4 1.35(3) .
C17 C16 1.31(4) .
C18 C19 1.45(6) .
C19 N11 1.41(5) .
C5 N3 1.33(3) .
O13 C22 1.24(4) .
C22 O13 1.24(4) 6
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
N12 H12B O8 0.86 2.03 2.63(6) 126.6 .
N12 H12A O12 0.86 2.12 2.80(4) 136.6 1_556
N12 H12A O11 0.86 2.52 3.37(5) 169.6 1_556
N3 H3B O2 0.86 2.05 2.67(2) 129.0 .
N3 H3A O4 0.86 2.49 3.33(2) 165.8 7_556
C19 H19 O10 0.93 2.57 3.21(5) 125.8 1_556
C18 H18 O10 0.93 2.62 3.55(4) 179.3 5
C14 H14 O13 0.93 2.60 3.35(2) 137.7 8_455
C13 H13 O1 0.93 2.55 3.156(17) 123.0 .
C9 H9 O9 0.93 2.63 3.35(2) 134.3 4
C9 H9 O11 0.93 2.60 3.310(17) 133.3 7
N9 H9B O6 0.86 2.03 2.666(16) 130.4 .
N9 H9A N5 0.86 2.31 3.150(15) 166.0 8_455
C8 H8 O1 0.93 2.57 3.164(16) 122.3 .
N6 H6B O13 0.86 2.53 3.01(2) 116.6 .
N6 H6B O4 0.86 2.05 2.673(16) 128.2 .
N6 H6A N8 0.86 2.22 3.077(16) 173.5 8
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 0.448 0.000 6 3 ' '
2 0.000 0.554 0.000 8 5 ' '
3 0.500 0.052 0.000 8 5 ' '
4 0.500 0.946 0.000 6 3 ' '
5 0.500 0.000 0.500 660 176 '4 DMF and 2 MeOH'
6 1.000 0.500 0.500 660 176 '4 DMF and 2 MeOH'
