#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301313.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_4301313
loop_
_publ_author_name
'Cory A. Black'
'José Sánchez Costa'
'Wen Tian Fu'
'Chiara Massera'
'Olivier Roubeau'
'Simon J. Teat'
'Guillem Aromí'
'Patrick Gamez'
'Jan Reedijk'
_publ_contact_author             'Reedijk, J.'
_publ_contact_author_email       reedijk@chem.leidenuniv.nl
_publ_section_title
;
3-D Lanthanide Metal-Organic Frameworks: Structure, Photoluminescence, and
Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1062
_journal_page_last               1068
_journal_paper_doi               10.1021/ic8017826
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H43 N7 O16 Pr2'
_chemical_formula_sum            'C36 H43 N7 O16 Pr2'
_chemical_formula_weight         1111.59
_chemical_name_common            'compound 1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.730(2)
_cell_angle_beta                 110.1420(10)
_cell_angle_gamma                99.732(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4951(3)
_cell_length_b                   11.3396(3)
_cell_length_c                   12.7954(4)
_cell_measurement_reflns_used    80359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      0.998
_cell_volume                     1359.05(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13691
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7225
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                6134
_reflns_number_total             7225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017826_si_002_2.cif
_cod_data_source_block           1
_cod_database_code               4301313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.39185(2) 0.451469(18) 0.323710(17) 0.03300(10) Uani 1 1 d . . .
O1 O 0.3493(3) 0.4991(3) 0.4992(3) 0.0457(7) Uani 1 1 d . . .
O2 O 0.6229(3) 0.4307(4) 0.3199(3) 0.0557(9) Uani 1 1 d . . .
O3 O 0.4246(5) 0.2751(3) 0.4052(3) 0.0571(10) Uani 1 1 d . . .
O4 O 0.5017(5) 0.3247(3) 0.5981(3) 0.0562(9) Uani 1 1 d . . .
O5 O 0.1579(4) 0.2927(4) 0.2289(4) 0.0683(12) Uani 1 1 d . . .
O6 O 0.3124(4) 0.2617(3) 0.1567(3) 0.0539(9) Uani 1 1 d . . .
O7 O 0.4178(5) 0.5323(4) 0.1608(4) 0.0678(11) Uani 1 1 d . . .
O8 O 0.1977(5) 0.5509(6) 0.2494(5) 0.0823(15) Uani 1 1 d . . .
C1 C 0.3000(5) 0.5297(5) 0.5754(4) 0.0438(10) Uani 1 1 d . . .
C2 C 0.1454(4) 0.5162(5) 0.5377(4) 0.0426(9) Uani 1 1 d DU F .
C3 C 0.0883(5) 0.5619(6) 0.6150(4) 0.0547(13) Uani 1 1 d DU . .
H3 H 0.1458 0.6031 0.6913 0.066 Uiso 0.50 1 calc PR C 1
C4 C 0.0586(5) 0.4554(6) 0.4244(4) 0.0561(13) Uani 1 1 d DU . .
H4 H 0.0977 0.4253 0.3732 0.067 Uiso 1 1 calc R F .
C5 C 0.4669(6) 0.2497(4) 0.5000(4) 0.0532(13) Uani 1 1 d . . .
C6 C 0.4838(7) 0.1195(4) 0.4985(5) 0.0590(14) Uani 1 1 d DU . .
C7 C 0.5157(7) -0.0399(5) 0.5991(5) 0.0654(16) Uani 1 1 d DU . .
H7 H 0.5234 -0.0668 0.6649 0.078 Uiso 0.50 1 calc PR B 1
C8 C 0.5036(7) 0.0781(5) 0.5966(5) 0.0666(16) Uani 1 1 d DU E .
H8 H 0.5089 0.1322 0.6631 0.080 Uiso 1 1 calc R . .
C9 C 0.1945(5) 0.2283(5) 0.1604(4) 0.0477(11) Uani 1 1 d . . .
C10 C 0.0933(6) 0.1084(5) 0.0786(4) 0.0547(12) Uani 1 1 d DU . .
C11 C 0.1358(7) 0.0306(6) 0.0059(5) 0.0692(16) Uani 1 1 d DU . .
H11 H 0.2272 0.0518 0.0099 0.083 Uiso 0.50 1 calc PR A 1
C12 C 0.0441(7) -0.0767(6) -0.0710(5) 0.0699(16) Uani 1 1 d DU . .
H12 H 0.0739 -0.1283 -0.1183 0.084 Uiso 1 1 calc R . .
C13 C 0.5101(16) 0.6044(11) 0.1587(10) 0.132(2) Uani 1 1 d U . .
H13 H 0.5945 0.6177 0.2208 0.159 Uiso 1 1 calc R . .
C14 C 0.3989(17) 0.6460(13) -0.0157(11) 0.149(3) Uani 1 1 d U . .
H14A H 0.3492 0.7087 -0.0079 0.223 Uiso 1 1 calc R . .
H14B H 0.4290 0.6488 -0.0782 0.223 Uiso 1 1 calc R . .
H14C H 0.3382 0.5658 -0.0313 0.223 Uiso 1 1 calc R . .
C15 C 0.6332(16) 0.7611(13) 0.0922(11) 0.150(3) Uani 1 1 d U . .
H15A H 0.6066 0.8379 0.0908 0.226 Uiso 1 1 calc R . .
H15B H 0.7134 0.7728 0.1618 0.226 Uiso 1 1 calc R . .
H15C H 0.6561 0.7346 0.0267 0.226 Uiso 1 1 calc R . .
C16 C 0.1807(19) 0.6490(17) 0.2438(17) 0.194(4) Uani 1 1 d U . .
H16 H 0.2538 0.7096 0.3033 0.232 Uiso 1 1 calc R . .
C17 C 0.0836(19) 0.8221(17) 0.1965(17) 0.199(5) Uani 1 1 d U . .
H17A H 0.0276 0.8370 0.2408 0.299 Uiso 1 1 calc R . .
H17B H 0.1737 0.8807 0.2338 0.299 Uiso 1 1 calc R . .
H17C H 0.0375 0.8314 0.1205 0.299 Uiso 1 1 calc R . .
C18 C 0.012(2) 0.627(2) 0.121(2) 0.202(4) Uani 1 1 d U . .
H18A H 0.0269 0.5457 0.1198 0.302 Uiso 1 1 calc R . .
H18B H -0.0704 0.6322 0.1363 0.302 Uiso 1 1 calc R . .
H18C H 0.0003 0.6430 0.0475 0.302 Uiso 1 1 calc R . .
N1 N 0.1651(12) 0.6230(11) 0.7273(9) 0.100(5) Uani 0.50 1 d PDU F 2
H1A H 0.2549 0.6354 0.7546 0.120 Uiso 0.50 1 calc PR F 2
H1B H 0.1241 0.6493 0.7713 0.120 Uiso 0.50 1 calc PR F 2
N2 N 0.5320(12) -0.0758(11) 0.7039(9) 0.079(3) Uani 0.50 1 d PDU E 2
H2A H 0.5340 -0.0238 0.7630 0.095 Uiso 0.50 1 calc PR E 2
H2B H 0.5398 -0.1494 0.7075 0.095 Uiso 0.50 1 calc PR E 2
N3 N 0.2685(19) 0.0453(18) -0.0014(16) 0.158(7) Uani 0.50 1 d PDU D 2
H3A H 0.2822 -0.0096 -0.0498 0.189 Uiso 0.50 1 calc PR D 2
H3B H 0.3356 0.1091 0.0425 0.189 Uiso 0.50 1 calc PR D 2
N4 N 0.5179(13) 0.6678(10) 0.0884(8) 0.136(2) Uani 1 1 d U . .
N5 N 0.1020(17) 0.6955(16) 0.1879(16) 0.197(4) Uani 1 1 d U . .
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'
Pr Pr -0.2180 2.8214 '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
_geom_angle_publ_flag
O1 Pr1 Pr1 40.22(8) . 2_666 ?
O1 Pr1 Pr1 34.52(7) 2_666 2_666 ?
O1 Pr1 O1 74.74(11) . 2_666 ?
O1 Pr1 O2 123.63(11) . . ?
O1 Pr1 O3 74.77(13) . . ?
O1 Pr1 O4 77.00(13) . 2_666 ?
O1 Pr1 O5 89.30(13) . . ?
O1 Pr1 O6 134.12(12) . . ?
O1 Pr1 O7 145.02(14) . . ?
O1 Pr1 O8 83.23(15) . . ?
O1 Pr1 C1 99.79(12) . 2_666 ?
O1 Pr1 C1 25.14(11) 2_666 2_666 ?
O1 Pr1 C9 111.74(13) . . ?
O1 Pr1 C9 134.36(13) 2_666 . ?
O2 Pr1 Pr1 83.61(8) . 2_666 ?
O2 Pr1 O1 49.27(11) . 2_666 ?
O2 Pr1 O5 128.60(14) . . ?
O2 Pr1 O6 79.96(13) . . ?
O2 Pr1 O7 72.83(15) . . ?
O2 Pr1 C1 24.16(12) . 2_666 ?
O2 Pr1 C9 104.27(15) . . ?
O3 Pr1 Pr1 65.93(8) . 2_666 ?
O3 Pr1 O1 67.74(12) . 2_666 ?
O3 Pr1 O2 78.16(15) . . ?
O3 Pr1 O4 132.63(12) . 2_666 ?
O3 Pr1 O5 74.11(16) . . ?
O3 Pr1 O6 72.94(12) . . ?
O3 Pr1 O7 139.89(15) . . ?
O3 Pr1 O8 136.89(16) . . ?
O3 Pr1 C1 72.19(14) . 2_666 ?
O3 Pr1 C9 70.80(14) . . ?
O4 Pr1 Pr1 67.87(8) 2_666 2_666 ?
O4 Pr1 O1 68.57(12) 2_666 2_666 ?
O4 Pr1 O2 87.03(15) 2_666 . ?
O4 Pr1 O5 142.44(15) 2_666 . ?
O4 Pr1 O6 148.11(12) 2_666 . ?
O4 Pr1 O7 73.17(14) 2_666 . ?
O4 Pr1 O8 74.75(17) 2_666 . ?
O4 Pr1 C1 76.15(14) 2_666 2_666 ?
O4 Pr1 C9 156.27(14) 2_666 . ?
O5 Pr1 Pr1 120.98(12) . 2_666 ?
O5 Pr1 O1 141.26(15) . 2_666 ?
O5 Pr1 C1 141.21(15) . 2_666 ?
O5 Pr1 C9 25.36(15) . . ?
O6 Pr1 Pr1 137.99(9) . 2_666 ?
O6 Pr1 O1 119.95(12) . 2_666 ?
O6 Pr1 O5 50.93(13) . . ?
O6 Pr1 C1 100.37(13) . 2_666 ?
O6 Pr1 C9 25.60(14) . . ?
O7 Pr1 Pr1 135.13(11) . 2_666 ?
O7 Pr1 O1 109.86(13) . 2_666 ?
O7 Pr1 O5 103.40(16) . . ?
O7 Pr1 O6 75.19(13) . . ?
O7 Pr1 C1 90.49(15) . 2_666 ?
O7 Pr1 C9 90.05(14) . . ?
O8 Pr1 Pr1 116.53(14) . 2_666 ?
O8 Pr1 O1 140.44(16) . 2_666 ?
O8 Pr1 O2 143.51(16) . . ?
O8 Pr1 O5 68.95(18) . . ?
O8 Pr1 O6 99.02(18) . . ?
O8 Pr1 O7 71.72(17) . . ?
O8 Pr1 C1 149.23(17) . 2_666 ?
O8 Pr1 C9 84.21(19) . . ?
C1 Pr1 Pr1 59.60(9) 2_666 2_666 ?
Pr1 O1 Pr1 105.26(11) . 2_666 ?
C1 O1 Pr1 165.9(3) . . ?
C1 O1 Pr1 87.9(3) . 2_666 ?
C1 O2 Pr1 101.1(3) 2_666 . ?
C5 O3 Pr1 141.0(3) . . ?
C5 O4 Pr1 133.5(3) . 2_666 ?
C9 Pr1 Pr1 133.27(10) . 2_666 ?
C9 Pr1 C1 121.67(15) . 2_666 ?
C9 O5 Pr1 93.8(3) . . ?
C9 O6 Pr1 93.9(3) . . ?
C13 O7 Pr1 130.5(7) . . ?
C16 O8 Pr1 139.5(10) . . ?
O1 C1 Pr1 67.0(2) . 2_666 ?
O1 C1 C2 118.8(4) . . ?
O2 C1 Pr1 54.8(2) 2_666 2_666 ?
O2 C1 O1 121.6(4) 2_666 . ?
O2 C1 C2 119.6(4) 2_666 . ?
C2 C1 Pr1 173.1(3) . 2_666 ?
C3 C2 C1 121.0(4) . . ?
C4 C2 C1 119.1(4) . . ?
C4 C2 C3 119.9(4) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . 2_566 ?
C4 C3 H3 120.6 2_566 . ?
N1 C3 C2 124.0(7) . . ?
N1 C3 C4 117.2(7) . 2_566 ?
C2 C4 H4 119.3 . . ?
C2 C4 C3 121.3(5) . 2_566 ?
C3 C4 H4 119.3 2_566 . ?
O3 C5 O4 125.7(4) . . ?
O3 C5 C6 117.2(5) . . ?
O4 C5 C5 117.0(4) . . ?
C7 C6 C5 121.7(5) 2_656 . ?
C8 C6 C5 119.8(5) . . ?
C8 C6 C7 118.4(5) . 2_656 ?
C10 C6 H12 120.0 2 . ?
C11 C6 H12 120.0 . . ?
C11 C6 C10 120.0(6) . 2 ?
C6 C7 H7 120.4 2_656 . ?
C6 C7 N2 122.4(6) 2_656 . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(5) . 2_656 ?
C8 C7 N2 118.4(7) . . ?
C6 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C6 122.3(6) . . ?
O5 C9 Pr1 60.8(2) . . ?
O5 C9 O6 121.2(4) . . ?
O5 C9 C10 119.1(5) . . ?
O6 C9 Pr1 60.5(2) . . ?
O6 C9 C10 119.7(5) . . ?
C10 C9 Pr1 177.6(4) . . ?
C11 C10 C9 120.0(5) . . ?
C12 C10 C9 120.7(5) 2 . ?
C12 C10 C11 119.2(5) 2 . ?
C10 C11 H11 119.6 . . ?
C10 C11 N3 128.5(9) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 N3 110.7(10) . . ?
O7 C13 H13 113.6 . . ?
O7 C13 N4 132.7(14) . . ?
N4 C13 H13 113.6 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
O8 C16 H16 109.8 . . ?
O8 C16 C18 107.7(16) . . ?
C18 C16 H16 142.5 . . ?
N5 C16 H16 109.8 . . ?
N5 C16 O8 140(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 74.1 . . ?
C16 C18 H18B 119.1 . . ?
C16 C18 H18C 126.9 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H1A N1 H1B 120.0 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C11 N3 H3A 120.0 . . ?
C11 N3 H3B 120.0 . . ?
C13 N4 C14 118.5(12) . . ?
C13 N4 C15 130.8(13) . . ?
C14 N4 C15 110.6(9) . . ?
C16 N5 C17 136(2) . . ?
C18 N5 C16 112(2) . . ?
C18 N5 C17 112.0(17) . . ?
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
Pr1 Pr1 4.1195(4) 2_666 ?
Pr1 O1 2.420(3) . ?
Pr1 O1 2.757(3) 2_666 ?
Pr1 O2 2.492(3) . ?
Pr1 O3 2.443(3) . ?
Pr1 O4 2.453(3) 2_666 ?
Pr1 O5 2.526(4) . ?
Pr1 O6 2.519(3) . ?
Pr1 O7 2.505(4) . ?
Pr1 O8 2.484(4) . ?
Pr1 C1 2.994(4) 2_666 ?
Pr1 C9 2.888(5) . ?
O1 Pr1 2.757(3) 2_666 ?
O1 C1 1.273(6) . ?
O2 C1 1.248(6) 2_666 ?
O3 C5 1.246(6) . ?
O4 Pr1 2.453(3) 2_666 ?
O4 C5 1.271(6) . ?
O5 C9 1.240(7) . ?
O6 C9 1.250(6) . ?
O7 C13 1.169(12) . ?
O8 C16 1.167(15) . ?
C1 Pr1 2.994(4) 2_666 ?
C1 O2 1.248(6) 2_666 ?
C1 C2 1.496(6) . ?
C2 C3 1.388(7) . ?
C2 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(7) 2_566 ?
C3 N1 1.356(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.413(7) 2_566 ?
C5 C6 1.514(7) . ?
C6 C7 1.401(8) 2_656 ?
C6 C8 1.382(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.401(8) 2_656 ?
C7 N2 1.435(12) . ?
C8 C7 1.371(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.513(6) . ?
C10 C11 1.397(9) . ?
C10 C12 1.392(9) 2 ?
C11 H11 0.9300 . ?
C11 C12 1.371(8) . ?
C11 N3 1.412(19) . ?
C12 H12 0.9300 . ?
C12 C10 1.392(9) 2 ?
C13 H13 0.9300 . ?
C13 N4 1.267(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N4 1.422(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 N4 1.446(16) . ?
C16 H16 0.9300 . ?
C16 N5 1.163(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N5 1.47(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N5 1.08(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 300.2 14.5
