#------------------------------------------------------------------------------
#$Date: 2020-01-03 05:01:01 +0200 (Fri, 03 Jan 2020) $
#$Revision: 246461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703147.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_7703147
loop_
_publ_author_name
'Zhang, Yingjie'
'Lu, Kimbal'
'Liu, Ming'
'Karatchevtseva, Inna'
'Tao, Zhu'
'Wei, Gang'
_publ_section_title
;
 Thorium(iv) and uranium(vi) compounds of cucurbit[10]uril: from a
 one-dimensional nanotube to a supramolecular framework.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              404
_journal_page_last               410
_journal_paper_doi               10.1039/c9dt04299g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C60 H60 Cl4 N40 O41 Th4), 6(Cl)'
_chemical_formula_sum            'C30 H30 Cl8 N20 O20.5 Th2'
_chemical_formula_weight         1746.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.812(2)
_cell_length_b                   21.943(4)
_cell_length_c                   30.221(6)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.147
_cell_volume                     7170(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.147
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.4359
_exptl_absorpt_correction_T_min  0.2867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.6577.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.417
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.00162(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0578
_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/[σ²(Fo²)+(0.1238P)²+81.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3097
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04299g2.cif
_cod_data_source_block           i222_a
_cod_original_formula_sum        'C30 H30 Cl8 N20 O20.50 Th2'
_cod_database_code               7703147
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O5) = Uanis(O6) = Uanis(O10) = Uanis(O9)
3. Others
 Fixed Sof: Th1(0.25) Th2(0.25) O4(0.25) O5(0.125) O6(0.25) O8(0.5) O9(0.25)
 O10(0.25) Cl5(0.075) Cl3(0.175)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
Th1 Th 0.5000 0.90809(3) 0.33741(2) 0.0232(3) Uani 0.5 2 d S T P
Th2 Th 0.5000 0.76344(3) 0.39770(2) 0.0244(3) Uani 0.5 2 d S T P
Cl1 Cl 0.5000 0.79103(11) 0.30776(8) 0.0312(5) Uani 1 2 d S T P
O1 O 0.2845(5) 0.9048(2) 0.3165(2) 0.0427(14) Uani 1 1 d . . .
O2 O 0.2857(4) 0.7371(2) 0.38277(17) 0.0347(11) Uani 1 1 d . . .
O3 O 0.2819(6) 0.6721(3) 0.5000 0.0331(15) Uani 1 2 d S T P
O4 O 0.5000 0.9149(8) 0.2531(5) 0.0467(19) Uani 0.5 2 d S T P
O5 O 0.5000 1.0000 0.3057(7) 0.0467(19) Uani 0.5 4 d S T P
O6 O 0.6356(14) 1.0000 0.3771(5) 0.0467(19) Uani 0.5 2 d S T P
O7 O 0.6289(6) 0.8559(3) 0.39412(18) 0.0517(15) Uani 1 1 d . . .
O8 O 0.6254(12) 0.7787(6) 0.4647(3) 0.052(3) Uani 0.5 1 d . . .
O9 O 0.5000 0.6700(8) 0.4435(5) 0.0467(19) Uani 0.5 2 d S T P
O10 O 0.5000 0.6631(8) 0.3540(5) 0.0467(19) Uani 0.5 2 d S T P
N1 N 0.1125(4) 0.9452(2) 0.28330(17) 0.0219(11) Uani 1 1 d . . .
N2 N 0.1128(4) 0.8467(2) 0.30047(17) 0.0226(11) Uani 1 1 d . . .
N3 N 0.1123(5) 0.7505(2) 0.33927(17) 0.0223(11) Uani 1 1 d . . .
N4 N 0.1125(5) 0.6776(2) 0.39006(16) 0.0224(11) Uani 1 1 d . . .
N5 N 0.1128(5) 0.6340(2) 0.46350(17) 0.0251(11) Uani 1 1 d . . .
C1 C 0.1711(8) 1.0000 0.2672(3) 0.0239(18) Uani 1 2 d S T P
H1A H 0.1688 1.0000 0.2351 0.029 Uiso 1 2 calc RS T P
H1B H 0.2572 1.0000 0.2762 0.029 Uiso 1 2 calc RS T P
C2 C 0.1792(6) 0.8988(3) 0.3015(2) 0.0252(13) Uani 1 1 d . . .
C3 C 0.0000 0.9224(4) 0.2627(3) 0.0183(16) Uani 1 2 d S T P
H3 H 0.0000 0.9285 0.2305 0.022 Uiso 1 2 calc RS T P
C4 C 0.0000 0.8537(4) 0.2753(3) 0.0179(16) Uani 1 2 d S T P
H4 H 0.0000 0.8276 0.2490 0.022 Uiso 1 2 calc RS T P
C5 C 0.1706(5) 0.7870(3) 0.3047(2) 0.0242(13) Uani 1 1 d . . .
H5A H 0.2576 0.7921 0.3115 0.029 Uiso 1 1 calc R . .
H5B H 0.1644 0.7656 0.2767 0.029 Uiso 1 1 calc R . .
C6 C 0.1804(6) 0.7230(3) 0.3718(2) 0.0238(13) Uani 1 1 d . . .
C7 C 0.0000 0.7159(4) 0.3301(3) 0.0193(17) Uani 1 2 d S T P
H7 H 0.0000 0.6987 0.3002 0.023 Uiso 1 2 calc RS T P
C8 C 0.0000 0.6664(4) 0.3659(3) 0.0190(17) Uani 1 2 d S T P
H8 H 0.0000 0.6255 0.3528 0.023 Uiso 1 2 calc RS T P
C9 C 0.1668(5) 0.6327(3) 0.41984(19) 0.0232(13) Uani 1 1 d . . .
H9A H 0.1557 0.5924 0.4073 0.028 Uiso 1 1 calc R . .
H9B H 0.2549 0.6402 0.4222 0.028 Uiso 1 1 calc R . .
C10 C 0.1803(8) 0.6493(4) 0.5000 0.0247(18) Uani 1 2 d S T P
C11 C 0.0000 0.6025(4) 0.4746(3) 0.0225(18) Uani 1 2 d S T P
H11 H 0.0000 0.5609 0.4628 0.027 Uiso 1 2 calc RS T P
Cl5 Cl 0.256(3) 0.5000 0.3531(6) 0.074(8) Uani 0.15 2 d S T P
Cl4 Cl 0.2420(7) 0.5000 0.5000 0.095(2) Uani 1 4 d S T P
Cl2 Cl 0.2497(3) 0.62617(12) 0.29847(8) 0.0685(7) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.5000 0.3722(3) 0.082(2) Uani 0.7 4 d S T 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'
Cl Cl 0.1484 0.1585 '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'
Th Th -7.2400 8.8979 '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
Th2 Th1 Th1 150.140(17) . 2_675
Cl1 Th1 Th1 160.77(5) . 2_675
Cl1 Th1 Th2 49.09(5) . .
Cl1 Th1 O6 146.2(3) . 2_675
Cl1 Th1 O6 146.2(3) . .
O1 Th1 Th1 91.72(11) . 2_675
O1 Th1 Th1 91.72(11) 12_655 2_675
O1 Th1 Th2 95.98(11) 12_655 .
O1 Th1 Th2 95.98(11) . .
O1 Th1 Cl1 83.43(12) . .
O1 Th1 Cl1 83.43(12) 12_655 .
O1 Th1 O1 149.5(3) . 12_655
O1 Th1 O4 74.97(15) . .
O1 Th1 O4 74.98(15) 12_655 .
O1 Th1 O6 130.3(3) 12_655 2_675
O1 Th1 O6 67.9(3) 12_655 .
O1 Th1 O6 67.9(3) . 2_675
O1 Th1 O6 130.3(3) . .
O1 Th1 O7 134.97(19) . .
O1 Th1 O7 68.0(2) . 12_655
O1 Th1 O7 134.97(19) 12_655 12_655
O1 Th1 O7 68.0(2) 12_655 .
O4 Th1 Th1 86.7(4) . 2_675
O4 Th1 Th2 123.2(4) . .
O4 Th1 Cl1 74.1(4) . .
O4 Th1 O6 113.0(4) . 2_675
O4 Th1 O6 113.0(4) . .
O5 Th1 Th1 25.4(5) . 2_675
O5 Th1 Th2 175.5(5) . .
O5 Th1 Cl1 135.4(5) . .
O5 Th1 O1 85.12(17) . .
O5 Th1 O1 85.12(17) . 12_655
O5 Th1 O4 61.3(6) . .
O5 Th1 O6 61.8(5) . 2_675
O5 Th1 O6 61.8(5) . .
O5 Th1 O7 135.3(3) . .
O5 Th1 O7 135.3(3) . 12_655
O6 Th1 Th1 43.2(2) . 2_675
O6 Th1 Th1 43.2(2) 2_675 2_675
O6 Th1 Th2 114.6(2) 2_675 .
O6 Th1 Th2 114.6(2) . .
O6 Th1 O6 64.0(6) 2_675 .
O7 Th1 Th1 117.39(14) . 2_675
O7 Th1 Th1 117.39(14) 12_655 2_675
O7 Th1 Th2 42.10(15) . .
O7 Th1 Th2 42.10(15) 12_655 .
O7 Th1 Cl1 78.03(15) . .
O7 Th1 Cl1 78.03(15) 12_655 .
O7 Th1 O4 135.6(3) 12_655 .
O7 Th1 O4 135.6(3) . .
O7 Th1 O6 74.9(3) . .
O7 Th1 O6 109.5(3) . 2_675
O7 Th1 O6 74.9(3) 12_655 2_675
O7 Th1 O6 109.5(3) 12_655 .
O7 Th1 O7 68.1(3) 12_655 .
Cl1 Th2 Th1 47.59(5) . .
O2 Th2 Th1 96.53(11) . .
O2 Th2 Th1 96.53(11) 12_655 .
O2 Th2 Cl1 82.55(12) . .
O2 Th2 Cl1 82.55(12) 12_655 .
O2 Th2 O2 144.9(3) 12_655 .
O2 Th2 O7 136.61(19) 12_655 12_655
O2 Th2 O7 136.61(19) . .
O2 Th2 O7 69.4(2) 12_655 .
O2 Th2 O7 69.42(19) . 12_655
O2 Th2 O8 70.1(3) . 12_655
O2 Th2 O8 135.3(3) 12_655 12_655
O2 Th2 O8 135.3(3) . .
O2 Th2 O8 70.1(3) 12_655 .
O2 Th2 O9 84.66(16) . .
O2 Th2 O9 84.66(16) 12_655 .
O2 Th2 O10 72.58(13) 12_655 .
O2 Th2 O10 72.58(13) . .
O7 Th2 Th1 42.59(14) 12_655 .
O7 Th2 Th1 42.59(14) . .
O7 Th2 Cl1 77.18(13) 12_655 .
O7 Th2 Cl1 77.18(13) . .
O7 Th2 O7 68.9(3) 12_655 .
O7 Th2 O9 135.0(3) . .
O7 Th2 O9 135.0(3) 12_655 .
O7 Th2 O10 133.1(3) 12_655 .
O7 Th2 O10 133.1(3) . .
O8 Th2 Th1 107.0(3) 12_655 .
O8 Th2 Th1 107.0(3) . .
O8 Th2 Cl1 140.7(3) 12_655 .
O8 Th2 Cl1 140.7(3) . .
O8 Th2 O7 67.2(3) . .
O8 Th2 O7 103.7(4) . 12_655
O8 Th2 O7 103.7(4) 12_655 .
O8 Th2 O7 67.2(3) 12_655 12_655
O8 Th2 O8 66.9(6) . 12_655
O8 Th2 O9 69.6(4) . .
O8 Th2 O9 69.6(4) 12_655 .
O8 Th2 O10 122.7(4) 12_655 .
O8 Th2 O10 122.7(4) . .
O9 Th2 Th1 175.8(4) . .
O9 Th2 Cl1 136.6(4) . .
O9 Th2 O10 65.0(5) . .
O10 Th2 Th1 119.2(3) . .
O10 Th2 Cl1 71.6(3) . .
Th1 Cl1 Th2 83.33(7) . .
C2 O1 Th1 172.1(6) . .
C6 O2 Th2 174.9(5) . .
Th1 O5 Th1 129.2(10) . 2_675
Th1 O6 Th1 93.6(5) . 2_675
Th2 O7 Th1 95.3(2) . .
C1 N1 C3 120.6(6) . .
C2 N1 C1 121.8(6) . .
C2 N1 C3 110.9(5) . .
C2 N2 C4 111.8(5) . .
C2 N2 C5 122.1(5) . .
C4 N2 C5 120.1(5) . .
C6 N3 C5 121.6(5) . .
C6 N3 C7 110.8(5) . .
C7 N3 C5 120.5(6) . .
C6 N4 C8 112.2(5) . .
C6 N4 C9 122.0(5) . .
C8 N4 C9 122.4(5) . .
C10 N5 C9 121.8(5) . .
C10 N5 C11 112.5(6) . .
C11 N5 C9 123.0(6) . .
N1 C1 N1 112.8(7) . 11_575
N1 C1 H1A 109.0 . .
N1 C1 H1A 109.0 11_575 .
N1 C1 H1B 109.0 11_575 .
N1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
O1 C2 N1 123.8(6) . .
O1 C2 N2 126.1(6) . .
N2 C2 N1 110.0(5) . .
N1 C3 N1 113.3(7) 12 .
N1 C3 H3 112.2 12 .
N1 C3 H3 112.2 . .
N1 C3 C4 103.2(5) 12 .
N1 C3 C4 103.2(5) . .
C4 C3 H3 112.2 . .
N2 C4 N2 115.2(7) 12 .
N2 C4 C3 103.4(4) 12 .
N2 C4 C3 103.4(4) . .
N2 C4 H4 111.4 12 .
N2 C4 H4 111.4 . .
C3 C4 H4 111.4 . .
N2 C5 N3 111.8(5) . .
N2 C5 H5A 109.3 . .
N2 C5 H5B 109.3 . .
N3 C5 H5A 109.3 . .
N3 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
O2 C6 N3 125.6(6) . .
O2 C6 N4 125.4(6) . .
N4 C6 N3 109.0(5) . .
N3 C7 N3 112.7(7) 12 .
N3 C7 H7 112.1 . .
N3 C7 H7 112.1 12 .
N3 C7 C8 103.5(5) 12 .
N3 C7 C8 103.5(5) . .
C8 C7 H7 112.1 . .
N4 C8 N4 115.3(7) . 12
N4 C8 C7 103.7(4) 12 .
N4 C8 C7 103.7(4) . .
N4 C8 H8 111.2 . .
N4 C8 H8 111.2 12 .
C7 C8 H8 111.2 . .
N4 C9 H9A 109.0 . .
N4 C9 H9B 109.0 . .
N5 C9 N4 112.8(5) . .
N5 C9 H9A 109.0 . .
N5 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O3 C10 N5 126.1(4) . .
O3 C10 N5 126.1(4) . 10_556
N5 C10 N5 107.9(8) 10_556 .
N5 C11 N5 115.6(7) . 12
N5 C11 C11 103.4(4) . 10_556
N5 C11 C11 103.4(4) 12 10_556
N5 C11 H11 111.3 12 .
N5 C11 H11 111.3 . .
C11 C11 H11 111.3 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 Th1 4.0333(15) 2_675
Th1 Th2 3.6599(11) .
Th1 Cl1 2.720(3) .
Th1 O1 2.415(5) 12_655
Th1 O1 2.415(5) .
Th1 O4 2.553(15) .
Th1 O5 2.232(9) .
Th1 O6 2.767(11) 2_675
Th1 O6 2.767(11) .
Th1 O7 2.488(6) .
Th1 O7 2.488(6) 12_655
Th2 Cl1 2.785(3) .
Th2 O2 2.430(5) 12_655
Th2 O2 2.430(5) .
Th2 O7 2.464(6) 12_655
Th2 O7 2.464(6) .
Th2 O8 2.459(11) .
Th2 O8 2.459(11) 12_655
Th2 O9 2.475(17) .
Th2 O10 2.568(17) .
O1 C2 1.233(8) .
O2 C6 1.225(8) .
O3 C10 1.208(11) .
O5 Th1 2.232(9) 2_675
O6 Th1 2.767(10) 2_675
N1 C1 1.443(7) .
N1 C2 1.364(8) .
N1 C3 1.456(6) .
N2 C2 1.349(8) .
N2 C4 1.445(6) .
N2 C5 1.458(7) .
N3 C5 1.459(8) .
N3 C6 1.368(8) .
N3 C7 1.459(7) .
N4 C6 1.354(8) .
N4 C8 1.440(6) .
N4 C9 1.459(7) .
N5 C9 1.443(7) .
N5 C10 1.365(7) .
N5 C11 1.441(7) .
C1 N1 1.443(7) 11_575
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C3 N1 1.456(7) 12
C3 H3 0.9800 .
C3 C4 1.556(11) .
C4 N2 1.445(6) 12
C4 H4 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 N3 1.459(7) 12
C7 H7 0.9800 .
C7 C8 1.535(11) .
C8 N4 1.440(6) 12
C8 H8 0.9800 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N5 1.364(7) 10_556
C11 N5 1.441(7) 12
C11 C11 1.536(16) 10_556
C11 H11 0.9800 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.000 120.4 53.8
2 -0.956 0.000 0.500 690.8 204.3
3 -0.549 0.500 0.000 690.8 204.3
4 0.500 0.500 0.500 120.4 53.8
