#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214330.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_7214330
loop_
_publ_author_name
'Danylyuk, Oksana'
'Fedin, Vladimir P.'
_publ_section_title
;
 Unexpected crystallization of the metastable tubular coordination polymer
 of cucurbit[6]uril with magnesium ions which spontaneously transforms
 into a discrete coordination complex
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3699
_journal_paper_doi               10.1039/c3ce42287a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C36 H84 Cl4 Mg2 N24 O36'
_chemical_formula_weight         1619.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4811(4)
_cell_length_b                   14.5008(5)
_cell_length_c                   21.9334(8)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.04
_cell_volume                     3333.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8001
_diffrn_reflns_theta_full        71.74
_diffrn_reflns_theta_max         71.74
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1594.4
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0878
_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)+(0.1807P)²+5.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                2797
_reflns_number_total             3500
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42287a.txt
_cod_data_source_block           q6_mg_etoh100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7214330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.7500 0.5002(2) 1.21156(13) 0.0228(8) Uani 0.542(5) 2 d SP . 1
O2 O 0.5462(19) 0.4984(9) 1.2058(8) 0.032(2) Uani 0.542(5) 1 d P . 1
O1W O 0.7500 0.4387(9) 1.1283(9) 0.023(3) Uani 0.542(5) 2 d SP . 1
O2W O 0.7500 0.6355(11) 1.1664(6) 0.034(4) Uani 0.542(5) 2 d SP . 1
O3W O 0.7500 0.5729(7) 1.2940(5) 0.0301(19) Uani 0.542(5) 2 d SP . 1
O4W O 0.7500 0.3831(5) 1.2639(3) 0.0333(16) Uani 0.542(5) 2 d SP . 1
O6W O 0.5623(15) 0.2839(10) 1.2182(7) 0.027(3) Uiso 0.1626(16) 1 d P . 1
O6WB O 0.4075(17) 0.2500 1.2142(8) 0.033(4) Uiso 0.217(2) 2 d SP . 1
O9W O 0.7500 0.6930(9) 1.3697(5) 0.081(4) Uani 0.542(5) 2 d SP . 1
O11W O 0.7500 0.5125(12) 1.4105(6) 0.124(6) Uani 0.542(5) 2 d SP . 1
O12W O 0.7500 0.3478(15) 1.4665(10) 0.089(5) Uiso 0.379(4) 2 d SP . 1
O12A O 0.7500 0.314(4) 1.416(3) 0.113(17) Uiso 0.1626(16) 2 d SP . 1
O13W O 0.552(2) 0.7500 1.3314(9) 0.144(8) Uani 0.542(5) 2 d SP . 1
Mg2 Mg 0.6244(5) 0.3674(3) 1.1485(2) 0.0246(12) Uani 0.229(3) 1 d P . 2
O2A O 0.532(2) 0.4755(10) 1.1965(9) 0.036(3) Uani 0.458(5) 1 d P . 2
O1WA O 0.7500 0.4683(11) 1.1220(11) 0.025(3) Uani 0.458(5) 2 d SP . 2
O4WA O 0.6926(11) 0.3377(11) 1.2292(6) 0.111(5) Uani 0.458(5) 1 d P . 2
O5WA O 0.7500 0.2709(4) 1.1070(3) 0.024(2) Uani 0.458(5) 2 d SP . 2
O6WA O 0.4681(13) 0.2500 1.1566(6) 0.123(9) Uani 0.458(5) 2 d SP . 2
O2WA O 0.7500 0.6199(16) 1.1799(12) 0.057(7) Uani 0.458(5) 2 d SP . 2
O3WA O 0.7500 0.550(2) 1.3086(12) 0.120(12) Uani 0.458(5) 2 d SP . 2
O7WA O 0.2500 0.2935(14) 1.2006(11) 0.155(11) Uani 0.458(5) 2 d SP . 2
O9WA O 0.6593(14) 0.7500 1.3073(6) 0.078(4) Uani 0.458(5) 2 d SP . 2
O13A O 0.506(3) 0.7500 1.4115(9) 0.156(10) Uani 0.458(5) 2 d SP . 2
O10W O 0.7500 0.2500 1.3768(11) 0.092(7) Uiso 0.458(5) 4 d SP . 2
Cl1 Cl 0.7500 0.2500 0.96592(7) 0.0247(4) Uani 1 4 d S . .
Cl2 Cl 0.48911(13) 0.2500 0.81123(8) 0.0420(4) Uani 1 2 d S . .
Cl3 Cl 0.2500 0.7500 1.3731(2) 0.1219(18) Uani 1 4 d S . .
O8W O 0.449(3) 0.620(2) 1.4632(12) 0.039(8) Uiso 0.106(8) 1 d P A 1
O8WA O 0.5000 0.5000 1.5000 0.082(7) Uiso 0.357(16) 2 d SP B 2
O14W O 0.639(3) 0.629(3) 1.4339(8) 0.32(3) Uani 0.357(16) 1 d P B 2
O8WB O 0.4814(9) 0.5669(7) 1.4803(4) 0.059(3) Uiso 0.431(15) 1 d P C 3
O1 O 0.5340(2) 0.3707(2) 1.07223(14) 0.0390(7) Uani 1 1 d . . .
N1 N 0.3654(3) 0.3342(2) 1.00927(13) 0.0249(6) Uani 1 1 d . . .
N3 N 0.3653(3) 0.54925(19) 1.15202(14) 0.0306(7) Uani 1 1 d . . .
N4 N 0.3660(3) 0.5477(2) 1.25328(15) 0.0378(8) Uani 1 1 d . . .
O3 O 0.5377(3) 0.3652(3) 1.33824(14) 0.0500(8) Uani 1 1 d . . .
N2 N 0.3668(3) 0.47021(19) 1.05534(14) 0.0269(6) Uani 1 1 d . . .
N6 N 0.3660(3) 0.3335(3) 1.40022(14) 0.0374(8) Uani 1 1 d . . .
C2 C 0.4315(3) 0.3894(2) 1.04861(16) 0.0268(7) Uani 1 1 d . . .
N5 N 0.3658(3) 0.4636(3) 1.34789(15) 0.0376(8) Uani 1 1 d . . .
C8 C 0.2500 0.3775(3) 0.9874(2) 0.0247(10) Uani 1 2 d S . .
H8 H 0.2500 0.3840 0.9420 0.030 Uiso 1 2 calc SR . .
C9 C 0.2500 0.4728(3) 1.0198(2) 0.0253(10) Uani 1 2 d S . .
H9 H 0.2500 0.5248 0.9899 0.030 Uiso 1 2 calc SR . .
C13 C 0.2500 0.3780(4) 1.4199(2) 0.0345(12) Uani 1 2 d S . .
H13 H 0.2500 0.3891 1.4650 0.041 Uiso 1 2 calc SR . .
C3 C 0.4159(4) 0.5465(2) 1.09126(17) 0.0324(8) Uani 1 1 d . . .
H3A H 0.5100 0.5415 1.0935 0.039 Uiso 1 1 calc R . .
H3B H 0.3951 0.6051 1.0704 0.039 Uiso 1 1 calc R . .
C1 C 0.4186(5) 0.2500 0.9843(2) 0.0262(10) Uani 1 2 d S . .
H1A H 0.4050 0.2500 0.9396 0.031 Uiso 1 2 calc SR . .
H1B H 0.5119 0.2500 0.9915 0.031 Uiso 1 2 calc SR . .
C11 C 0.2500 0.5958(4) 1.2383(2) 0.0332(11) Uani 1 2 d S . .
H11 H 0.2500 0.6595 1.2558 0.040 Uiso 1 2 calc SR . .
C4 C 0.4351(4) 0.5251(3) 1.20257(17) 0.0351(9) Uani 1 1 d . . .
C10 C 0.2500 0.5986(3) 1.1679(2) 0.0320(11) Uani 1 2 d S . .
H10 H 0.2500 0.6632 1.1518 0.038 Uiso 1 2 calc SR . .
C5 C 0.4183(4) 0.5402(3) 1.31383(19) 0.0414(10) Uani 1 1 d . . .
H5A H 0.4013 0.5981 1.3363 0.050 Uiso 1 1 calc R . .
H5B H 0.5120 0.5326 1.3109 0.050 Uiso 1 1 calc R . .
C7 C 0.4152(5) 0.2500 1.4276(2) 0.0361(12) Uani 1 2 d S . .
H7A H 0.5093 0.2500 1.4240 0.043 Uiso 1 2 calc SR . .
H7B H 0.3936 0.2500 1.4715 0.043 Uiso 1 2 calc SR . .
C6 C 0.4331(4) 0.3854(3) 1.35961(16) 0.0383(9) Uani 1 1 d . . .
C12 C 0.2500 0.4707(4) 1.3835(2) 0.0375(12) Uani 1 2 d S . .
H12 H 0.2500 0.5258 1.4109 0.045 Uiso 1 2 calc SR . .
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'
Mg Mg 0.0486 0.0363 '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'
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
O1W Mg1 O4W 98.0(4) . .
O1W Mg1 O3W 175.8(5) . .
O4W Mg1 O3W 86.2(4) . .
O1W Mg1 O2 86.7(4) . 7_755
O4W Mg1 O2 91.3(5) . 7_755
O3W Mg1 O2 93.3(4) . 7_755
O1W Mg1 O2 86.7(4) . .
O4W Mg1 O2 91.3(5) . .
O3W Mg1 O2 93.3(4) . .
O2 Mg1 O2 173.1(9) 7_755 .
O1W Mg1 O2W 89.2(5) . .
O4W Mg1 O2W 172.7(4) . .
O3W Mg1 O2W 86.6(5) . .
O2 Mg1 O2W 89.1(5) 7_755 .
O2 Mg1 O2W 89.1(5) . .
C4 O2 Mg1 160.9(9) . .
O6W O6W O6WB 73.2(5) 8_565 .
O6W O6WB O6W 33.7(10) . 8_565
O1 Mg2 O4WA 166.5(6) . .
O1 Mg2 O1WA 93.0(6) . .
O4WA Mg2 O1WA 100.3(8) . .
O1 Mg2 O2A 100.9(6) . .
O4WA Mg2 O2A 83.1(7) . .
O1WA Mg2 O2A 84.7(8) . .
O1 Mg2 O5WA 87.1(3) . .
O4WA Mg2 O5WA 90.9(4) . .
O1WA Mg2 O5WA 87.2(5) . .
O2A Mg2 O5WA 168.9(6) . .
O1 Mg2 O6WA 75.1(4) . .
O4WA Mg2 O6WA 91.5(6) . .
O1WA Mg2 O6WA 167.7(8) . .
O2A Mg2 O6WA 100.2(6) . .
O5WA Mg2 O6WA 89.3(3) . .
O1 Mg2 O5WA 87.9(2) . 2_655
O4WA Mg2 O5WA 87.8(4) . 2_655
O1WA Mg2 O5WA 97.3(5) . 2_655
O2A Mg2 O5WA 170.9(6) . 2_655
O5WA Mg2 O5WA 10.23(18) . 2_655
O6WA Mg2 O5WA 79.6(3) . 2_655
O1 Mg2 Mg2 119.51(16) . 7_755
O4WA Mg2 Mg2 68.6(4) . 7_755
O1WA Mg2 Mg2 50.1(3) . 7_755
O2A Mg2 Mg2 117.2(5) . 7_755
O5WA Mg2 Mg2 51.74(17) . 7_755
O6WA Mg2 Mg2 133.7(3) . 7_755
O5WA Mg2 Mg2 59.12(14) 2_655 7_755
O1 Mg2 O4WA 160.6(4) . 7_755
O4WA Mg2 O4WA 25.0(5) . 7_755
O1WA Mg2 O4WA 80.8(6) . 7_755
O2A Mg2 O4WA 96.8(7) . 7_755
O5WA Mg2 O4WA 74.4(4) . 7_755
O6WA Mg2 O4WA 109.5(5) . 7_755
O5WA Mg2 O4WA 74.8(4) 2_655 7_755
Mg2 Mg2 O4WA 43.5(3) 7_755 7_755
O1 Mg2 Mg2 91.41(16) . 8_565
O4WA Mg2 Mg2 77.3(5) . 8_565
O1WA Mg2 Mg2 135.5(4) . 8_565
O2A Mg2 Mg2 137.6(6) . 8_565
O5WA Mg2 Mg2 48.83(18) . 8_565
O6WA Mg2 Mg2 44.1(3) . 8_565
O5WA Mg2 Mg2 38.60(14) 2_655 8_565
Mg2 Mg2 Mg2 90.000(1) 7_755 8_565
O4WA Mg2 Mg2 80.6(3) 7_755 8_565
C4 O2A Mg2 147.9(12) . .
Mg2 O1WA Mg2 79.8(6) 7_755 .
O4WA O4WA Mg2 111.4(4) 7_755 .
O4WA O4WA Mg2 43.5(3) 7_755 7_755
Mg2 O4WA Mg2 67.9(4) . 7_755
O5WA O5WA Mg2 131.17(17) 2_655 7_755
O5WA O5WA Mg2 131.17(18) 2_655 .
Mg2 O5WA Mg2 76.5(3) 7_755 .
O5WA O5WA Mg2 38.60(15) 2_655 8_565
Mg2 O5WA Mg2 132.9(4) 7_755 8_565
Mg2 O5WA Mg2 92.6(3) . 8_565
O5WA O5WA Mg2 38.60(14) 2_655 2_655
Mg2 O5WA Mg2 92.6(3) 7_755 2_655
Mg2 O5WA Mg2 132.9(4) . 2_655
Mg2 O5WA Mg2 61.8(3) 8_565 2_655
Mg2 O6WA Mg2 91.9(5) . 8_565
C2 O1 Mg2 143.8(3) . .
C2 N1 C8 112.3(3) . .
C2 N1 C1 122.5(3) . .
C8 N1 C1 124.2(3) . .
C4 N3 C3 123.1(3) . .
C4 N3 C10 112.1(3) . .
C3 N3 C10 123.1(3) . .
C4 N4 C11 112.2(4) . .
C4 N4 C5 122.0(4) . .
C11 N4 C5 124.6(4) . .
C2 N2 C9 112.6(3) . .
C2 N2 C3 122.5(3) . .
C9 N2 C3 124.8(3) . .
C6 N6 C13 112.6(4) . .
C6 N6 C7 123.4(4) . .
C13 N6 C7 123.4(4) . .
O1 C2 N2 125.6(3) . .
O1 C2 N1 125.7(3) . .
N2 C2 N1 108.6(3) . .
C6 N5 C5 122.7(3) . .
C6 N5 C12 113.1(4) . .
C5 N5 C12 122.9(4) . .
N1 C8 N1 113.7(4) . 7_655
N1 C8 C9 103.6(3) . .
N1 C8 C9 103.6(3) 7_655 .
N2 C9 N2 114.9(4) . 7_655
N2 C9 C8 102.9(3) . .
N2 C9 C8 102.9(3) 7_655 .
N6 C13 N6 114.8(5) 7_655 .
N6 C13 C12 103.4(3) 7_655 .
N6 C13 C12 103.4(3) . .
N3 C3 N2 113.2(3) . .
N1 C1 N1 114.7(4) 8_565 .
N4 C11 N4 115.2(5) 7_655 .
N4 C11 C10 103.9(3) 7_655 .
N4 C11 C10 103.9(3) . .
O2 C4 O2A 19.4(9) . .
O2 C4 N4 122.0(9) . .
O2A C4 N4 130.8(10) . .
O2 C4 N3 129.2(9) . .
O2A C4 N3 119.5(9) . .
N4 C4 N3 108.3(4) . .
N3 C10 N3 113.2(4) 7_655 .
N3 C10 C11 103.1(3) 7_655 .
N3 C10 C11 103.1(3) . .
N4 C5 N5 112.9(3) . .
N6 C7 N6 113.7(4) 8_565 .
O3 C6 N5 126.1(4) . .
O3 C6 N6 125.4(4) . .
N5 C6 N6 108.4(4) . .
N5 C12 N5 114.0(4) 7_655 .
N5 C12 C13 102.4(3) 7_655 .
N5 C12 C13 102.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.03(2) .
Mg1 O4W 2.050(8) .
Mg1 O3W 2.092(11) .
Mg1 O2 2.14(2) 7_755
Mg1 O2 2.14(2) .
Mg1 O2W 2.198(17) .
O2 C4 1.23(2) .
O6W O6W 0.98(3) 8_565
O6W O6WB 1.70(2) .
O6WB O6W 1.70(2) 8_565
O9W O9W 1.65(3) 2_665
O12W O12A 1.20(6) .
Mg2 O1 1.923(6) .
Mg2 O4WA 1.958(13) .
Mg2 O1WA 2.052(11) .
Mg2 O2A 2.122(17) .
Mg2 O5WA 2.127(6) .
Mg2 O6WA 2.369(11) .
Mg2 O5WA 2.566(6) 2_655
Mg2 Mg2 2.634(11) 7_755
Mg2 O4WA 2.646(14) 7_755
Mg2 Mg2 3.405(9) 8_565
O2A C4 1.25(2) .
O1WA Mg2 2.052(11) 7_755
O4WA O4WA 1.20(2) 7_755
O4WA Mg2 2.646(14) 7_755
O5WA O5WA 0.605(11) 2_655
O5WA Mg2 2.127(6) 7_755
O5WA Mg2 2.566(6) 8_565
O5WA Mg2 2.566(6) 2_655
O6WA Mg2 2.369(11) 8_565
O7WA O7WA 1.26(4) 2
O1 C2 1.223(5) .
N1 C2 1.366(5) .
N1 C8 1.444(4) .
N1 C1 1.450(4) .
N3 C4 1.374(5) .
N3 C3 1.435(5) .
N3 C10 1.447(4) .
N4 C4 1.367(5) .
N4 C11 1.440(4) .
N4 C5 1.441(5) .
O3 C6 1.227(5) .
N2 C2 1.362(4) .
N2 C9 1.452(4) .
N2 C3 1.452(4) .
N6 C6 1.362(5) .
N6 C13 1.443(4) .
N6 C7 1.446(5) .
N5 C6 1.361(6) .
N5 C5 1.447(5) .
N5 C12 1.447(4) .
C8 N1 1.444(4) 7_655
C8 C9 1.553(7) .
C9 N2 1.452(4) 7_655
C13 N6 1.443(4) 7_655
C13 C12 1.563(8) .
C1 N1 1.450(4) 8_565
C11 N4 1.440(4) 7_655
C11 C10 1.545(8) .
C10 N3 1.447(4) 7_655
C7 N6 1.446(5) 8_565
C12 N5 1.447(4) 7_655
