#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032870.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_7032870
loop_
_publ_author_name
'Dutta, Ranjan'
'Akhuli, Bidyut'
'Ghosh, Pradyut'
_publ_section_title
;
 Encapsulation of [(SO4)4(H2O)12](8-) clusters in a metal organic
 framework of pyridyl functionalized cyanuric acid based tris-urea.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15075
_journal_page_last               15078
_journal_paper_doi               10.1039/c4dt02877e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C54 H60 Mg N24 O28 S'
_chemical_formula_weight         1549.63
_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                66.933(2)
_cell_angle_beta                 69.943(2)
_cell_angle_gamma                68.825(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4885(8)
_cell_length_b                   12.5016(9)
_cell_length_c                   12.9772(9)
_cell_measurement_reflns_used    3257
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.21
_cell_volume                     1689.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.654
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.654
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                4435
_reflns_number_total             5952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02877e2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032869--7032870.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7032870
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
S1 S 0.5000 0.5000 0.5000 0.0137(4) Uani 1 2 d S
Mg1 Mg 1.0000 1.0000 0.0000 0.0153(5) Uani 1 2 d S
O12 O 0.9730(3) 0.9184(3) 0.1781(2) 0.0194(7) Uani 1 1 d .
O13 O 0.8735(3) 0.9358(3) -0.0047(3) 0.0212(7) Uani 1 1 d .
O3 O 0.3184(3) 0.5234(3) 0.1523(3) 0.0286(8) Uani 1 1 d .
O1 O 0.1425(3) 0.3395(3) 0.5185(3) 0.0289(8) Uani 1 1 d .
O6 O 0.1990(3) 0.1958(3) 0.7775(3) 0.0286(8) Uani 1 1 d .
O2 O 0.5045(3) 0.1477(3) 0.3459(3) 0.0327(8) Uani 1 1 d .
O11 O 0.8686(3) 1.1592(3) 0.0141(3) 0.0249(7) Uani 1 1 d .
O4 O 0.2009(3) 0.7858(3) 0.1938(3) 0.0266(8) Uani 1 1 d .
O5 O 0.7621(3) 0.2106(4) 0.2106(3) 0.0558(13) Uani 1 1 d .
O7 O 0.4433(5) 0.4512(5) 0.4487(5) 0.0869(17) Uani 1 1 d .
O8 O 0.6266(5) 0.4621(5) 0.4643(5) 0.0856(17) Uani 1 1 d .
O9 O 0.4567(5) 0.6351(5) 0.4559(5) 0.0876(17) Uani 1 1 d .
N3 N 0.3222(3) 0.2387(3) 0.4341(3) 0.0202(8) Uani 1 1 d .
N1 N 0.2262(3) 0.4333(3) 0.3353(3) 0.0195(8) Uani 1 1 d .
N5 N 0.3844(3) 0.7346(4) 0.2278(3) 0.0260(9) Uani 1 1 d .
H5 H 0.4210 0.7049 0.2822 0.031 Uiso 1 1 calc R
N8 N 0.7219(3) 0.2356(4) 0.3862(3) 0.0248(9) Uani 1 1 d .
H8 H 0.6909 0.2879 0.4230 0.030 Uiso 1 1 calc R
N10 N 0.3577(3) 0.2472(3) 0.6418(3) 0.0222(8) Uani 1 1 d .
H10 H 0.3995 0.2984 0.6094 0.027 Uiso 1 1 calc R
N11 N 0.2231(3) 0.3842(3) 0.7300(3) 0.0252(9) Uani 1 1 d .
H11 H 0.2746 0.4254 0.6956 0.030 Uiso 1 1 calc R
N2 N 0.4127(3) 0.3347(3) 0.2449(3) 0.0201(8) Uani 1 1 d .
N4 N 0.2413(3) 0.6484(3) 0.3620(3) 0.0230(9) Uani 1 1 d .
H4 H 0.2888 0.6181 0.4071 0.028 Uiso 1 1 calc R
N7 N 0.6257(3) 0.3759(4) 0.2479(3) 0.0275(9) Uani 1 1 d .
H7 H 0.5970 0.4207 0.2924 0.033 Uiso 1 1 calc R
N9 N 0.8045(4) -0.0318(4) 0.6235(4) 0.0364(11) Uani 1 1 d .
N12 N -0.0193(4) 0.6291(4) 0.8119(4) 0.0390(11) Uani 1 1 d .
N6 N 0.6385(4) 0.7798(5) -0.0160(5) 0.0507(13) Uani 1 1 d .
O14 O 0.1023(3) 0.1328(3) 0.1766(3) 0.0333(8) Uani 1 1 d .
C21 C 0.3987(4) 0.1362(4) 0.6114(4) 0.0221(10) Uani 1 1 d .
H21A H 0.3949 0.0685 0.6814 0.027 Uiso 1 1 calc R
H21B H 0.4806 0.1263 0.5690 0.027 Uiso 1 1 calc R
C16 C 0.8799(4) 0.0466(4) 0.3844(4) 0.0240(10) Uani 1 1 d .
H16 H 0.9068 0.0727 0.3047 0.029 Uiso 1 1 calc R
C3 C 0.3186(4) 0.4366(4) 0.2376(4) 0.0208(10) Uani 1 1 d .
C2 C 0.4197(4) 0.2344(4) 0.3417(4) 0.0225(10) Uani 1 1 d .
C15 C 0.7853(4) 0.1206(4) 0.4413(4) 0.0222(10) Uani 1 1 d .
C6 C 0.2706(4) 0.7260(4) 0.2571(4) 0.0204(10) Uani 1 1 d .
C20 C 0.3271(4) 0.1346(4) 0.5398(4) 0.0241(10) Uani 1 1 d .
H20A H 0.3611 0.0609 0.5186 0.029 Uiso 1 1 calc R
H20B H 0.2474 0.1344 0.5858 0.029 Uiso 1 1 calc R
C1 C 0.2242(4) 0.3372(4) 0.4355(4) 0.0205(10) Uani 1 1 d .
C8 C 0.3946(4) 0.8844(4) 0.0341(4) 0.0263(11) Uani 1 1 d .
H8A H 0.3137 0.9199 0.0497 0.032 Uiso 1 1 calc R
C4 C 0.1260(4) 0.5408(4) 0.3346(4) 0.0229(10) Uani 1 1 d .
H4A H 0.0530 0.5162 0.3685 0.027 Uiso 1 1 calc R
H4B H 0.1254 0.5904 0.2555 0.027 Uiso 1 1 calc R
C23 C 0.1134(4) 0.4400(4) 0.7914(4) 0.0218(10) Uani 1 1 d .
C22 C 0.2558(4) 0.2710(4) 0.7197(4) 0.0211(10) Uani 1 1 d .
C24 C 0.0344(4) 0.3801(4) 0.8805(4) 0.0260(10) Uani 1 1 d .
H24 H 0.0522 0.2964 0.9055 0.031 Uiso 1 1 calc R
C12 C 0.5155(4) 0.3379(4) 0.1464(4) 0.0254(11) Uani 1 1 d .
H12A H 0.4887 0.3697 0.0756 0.030 Uiso 1 1 calc R
H12B H 0.5650 0.2566 0.1518 0.030 Uiso 1 1 calc R
C5 C 0.1313(4) 0.6148(4) 0.4005(4) 0.0221(10) Uani 1 1 d .
H5A H 0.0666 0.6875 0.3924 0.026 Uiso 1 1 calc R
H5B H 0.1203 0.5690 0.4816 0.026 Uiso 1 1 calc R
C7 C 0.4465(4) 0.7879(4) 0.1159(4) 0.0231(10) Uani 1 1 d .
C18 C 0.8938(5) -0.1020(5) 0.5652(4) 0.0319(12) Uani 1 1 d .
H18 H 0.9306 -0.1787 0.6065 0.038 Uiso 1 1 calc R
C26 C -0.0948(5) 0.5705(5) 0.8958(4) 0.0331(12) Uani 1 1 d .
H26 H -0.1657 0.6143 0.9314 0.040 Uiso 1 1 calc R
C13 C 0.5873(4) 0.4151(5) 0.1421(4) 0.0279(11) Uani 1 1 d .
H13A H 0.6560 0.4120 0.0781 0.033 Uiso 1 1 calc R
H13B H 0.5401 0.4981 0.1286 0.033 Uiso 1 1 calc R
C17 C 0.9322(4) -0.0650(4) 0.4482(4) 0.0274(11) Uani 1 1 d .
H17 H 0.9945 -0.1161 0.4116 0.033 Uiso 1 1 calc R
C19 C 0.7527(4) 0.0774(5) 0.5619(4) 0.0320(12) Uani 1 1 d .
H19 H 0.6919 0.1273 0.6010 0.038 Uiso 1 1 calc R
C27 C 0.0830(5) 0.5641(4) 0.7614(4) 0.0320(12) Uani 1 1 d .
H27 H 0.1359 0.6049 0.7034 0.038 Uiso 1 1 calc R
C25 C -0.0701(4) 0.4471(4) 0.9306(4) 0.0280(11) Uani 1 1 d .
H25 H -0.1247 0.4086 0.9886 0.034 Uiso 1 1 calc R
C14 C 0.7061(4) 0.2700(5) 0.2766(4) 0.0307(12) Uani 1 1 d .
C11 C 0.5689(4) 0.7393(5) 0.0864(5) 0.0392(13) Uani 1 1 d .
H11A H 0.6038 0.6747 0.1417 0.047 Uiso 1 1 calc R
C9 C 0.4683(5) 0.9266(5) -0.0732(4) 0.0372(13) Uani 1 1 d .
H9 H 0.4364 0.9919 -0.1302 0.045 Uiso 1 1 calc R
C10 C 0.5862(5) 0.8727(5) -0.0944(5) 0.0427(14) Uani 1 1 d .
H10A H 0.6328 0.9018 -0.1669 0.051 Uiso 1 1 calc R
O10 O 0.5432(5) 0.5399(5) 0.3738(5) 0.0841(17) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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
O8 S1 O8 179.997(1) 2_666 .
O8 S1 O10 112.4(3) 2_666 .
O8 S1 O10 67.6(3) . .
O8 S1 O10 67.6(3) 2_666 2_666
O8 S1 O10 112.4(3) . 2_666
O10 S1 O10 179.999(1) . 2_666
O8 S1 O7 110.7(3) 2_666 2_666
O8 S1 O7 69.3(3) . 2_666
O10 S1 O7 108.2(3) . 2_666
O10 S1 O7 71.8(3) 2_666 2_666
O8 S1 O7 69.3(3) 2_666 .
O8 S1 O7 110.7(3) . .
O10 S1 O7 71.8(3) . .
O10 S1 O7 108.2(3) 2_666 .
O7 S1 O7 179.999(1) 2_666 .
O8 S1 O9 69.5(3) 2_666 .
O8 S1 O9 110.5(3) . .
O10 S1 O9 71.0(3) . .
O10 S1 O9 109.0(3) 2_666 .
O7 S1 O9 74.1(3) 2_666 .
O7 S1 O9 105.9(3) . .
O8 S1 O9 110.5(3) 2_666 2_666
O8 S1 O9 69.5(3) . 2_666
O10 S1 O9 109.0(3) . 2_666
O10 S1 O9 71.0(3) 2_666 2_666
O7 S1 O9 105.9(3) 2_666 2_666
O7 S1 O9 74.1(3) . 2_666
O9 S1 O9 180.0(3) . 2_666
O13 Mg1 O13 179.999(1) 2_775 .
O13 Mg1 O12 89.22(11) 2_775 .
O13 Mg1 O12 90.78(11) . .
O13 Mg1 O12 90.78(11) 2_775 2_775
O13 Mg1 O12 89.22(11) . 2_775
O12 Mg1 O12 179.999(1) . 2_775
O13 Mg1 O11 92.03(12) 2_775 .
O13 Mg1 O11 87.97(12) . .
O12 Mg1 O11 93.71(12) . .
O12 Mg1 O11 86.29(12) 2_775 .
O13 Mg1 O11 87.97(12) 2_775 2_775
O13 Mg1 O11 92.03(12) . 2_775
O12 Mg1 O11 86.29(12) . 2_775
O12 Mg1 O11 93.71(12) 2_775 2_775
O11 Mg1 O11 179.998(1) . 2_775
S1 O7 O8 53.4(3) . 2_666
S1 O7 O10 53.2(3) . .
O8 O7 O10 89.9(4) 2_666 .
S1 O7 O9 52.9(3) . 2_666
O8 O7 O9 87.6(4) 2_666 2_666
O10 O7 O9 85.8(4) . 2_666
S1 O8 O10 57.2(3) . .
S1 O8 O7 57.3(3) . 2_666
O10 O8 O7 94.2(4) . 2_666
S1 O8 O9 57.2(3) . 2_666
O10 O8 O9 94.6(4) . 2_666
O7 O8 O9 91.6(4) 2_666 2_666
S1 O9 O8 53.3(3) . 2_666
S1 O9 O10 53.6(3) . .
O8 O9 O10 90.3(4) 2_666 .
S1 O9 O7 53.0(3) . 2_666
O8 O9 O7 87.7(4) 2_666 2_666
O10 O9 O7 85.8(4) . 2_666
C1 N3 C2 124.2(4) . .
C1 N3 C20 118.3(4) . .
C2 N3 C20 117.4(4) . .
C3 N1 C1 124.4(4) . .
C3 N1 C4 118.2(4) . .
C1 N1 C4 117.4(4) . .
C6 N5 C7 125.7(4) . .
C14 N8 C15 123.9(4) . .
C22 N10 C21 121.3(4) . .
C22 N11 C23 126.6(4) . .
C2 N2 C3 124.4(4) . .
C2 N2 C12 118.3(4) . .
C3 N2 C12 117.2(4) . .
C6 N4 C5 121.2(4) . .
C14 N7 C13 120.2(4) . .
C19 N9 C18 117.4(4) . .
C26 N12 C27 118.4(4) . .
C10 N6 C11 116.8(5) . .
N10 C21 C20 112.8(4) . .
C17 C16 C15 118.5(4) . .
O3 C3 N2 121.8(4) . .
O3 C3 N1 122.6(4) . .
N2 C3 N1 115.6(4) . .
O2 C2 N2 122.6(4) . .
O2 C2 N3 121.7(4) . .
N2 C2 N3 115.7(4) . .
C19 C15 C16 117.6(4) . .
C19 C15 N8 118.0(4) . .
C16 C15 N8 124.4(4) . .
O4 C6 N4 123.2(4) . .
O4 C6 N5 123.1(4) . .
N4 C6 N5 113.7(4) . .
N3 C20 C21 112.8(4) . .
O1 C1 N3 122.5(4) . .
O1 C1 N1 121.8(4) . .
N3 C1 N1 115.7(4) . .
C7 C8 C9 117.5(5) . .
N1 C4 C5 112.4(3) . .
C27 C23 C24 117.5(4) . .
C27 C23 N11 117.0(4) . .
C24 C23 N11 125.4(4) . .
O6 C22 N10 122.0(4) . .
O6 C22 N11 123.7(4) . .
N10 C22 N11 114.3(4) . .
C25 C24 C23 118.7(5) . .
N2 C12 C13 111.7(4) . .
N4 C5 C4 113.4(4) . .
C8 C7 N5 124.4(4) . .
C8 C7 C11 118.0(4) . .
N5 C7 C11 117.7(4) . .
N9 C18 C17 122.6(5) . .
N12 C26 C25 121.4(5) . .
N7 C13 C12 112.3(4) . .
C18 C17 C16 120.5(5) . .
N9 C19 C15 123.4(5) . .
N12 C27 C23 123.3(5) . .
C26 C25 C24 120.6(5) . .
O5 C14 N7 123.0(4) . .
O5 C14 N8 122.8(5) . .
N7 C14 N8 114.2(4) . .
N6 C11 C7 124.2(5) . .
C10 C9 C8 120.3(5) . .
N6 C10 C9 123.2(5) . .
S1 O10 O8 55.2(3) . .
S1 O10 O9 55.4(3) . .
O8 O10 O9 92.4(4) . .
S1 O10 O7 55.0(3) . .
O8 O10 O7 91.9(4) . .
O9 O10 O7 87.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O8 1.438(5) 2_666
S1 O8 1.438(5) .
S1 O10 1.473(5) .
S1 O10 1.473(5) 2_666
S1 O7 1.507(6) 2_666
S1 O7 1.507(6) .
S1 O9 1.506(6) .
S1 O9 1.506(6) 2_666
Mg1 O13 2.041(3) 2_775
Mg1 O13 2.041(3) .
Mg1 O12 2.089(3) .
Mg1 O12 2.089(3) 2_775
Mg1 O11 2.100(3) .
Mg1 O11 2.100(3) 2_775
O3 C3 1.209(5) .
O1 C1 1.205(5) .
O6 C22 1.231(5) .
O2 C2 1.209(5) .
O4 C6 1.237(5) .
O5 C14 1.220(6) .
O7 O8 1.676(8) 2_666
O7 O10 1.747(8) .
O7 O9 1.816(8) 2_666
O8 O10 1.620(8) .
O8 O7 1.676(8) 2_666
O8 O9 1.680(8) 2_666
O9 O8 1.680(8) 2_666
O9 O10 1.731(8) .
O9 O7 1.816(8) 2_666
N3 C1 1.388(6) .
N3 C2 1.388(6) .
N3 C20 1.477(5) .
N1 C3 1.389(6) .
N1 C1 1.382(6) .
N1 C4 1.468(5) .
N5 C6 1.373(6) .
N5 C7 1.413(6) .
N8 C14 1.377(6) .
N8 C15 1.402(6) .
N10 C22 1.345(6) .
N10 C21 1.456(6) .
N11 C22 1.371(6) .
N11 C23 1.413(6) .
N2 C2 1.386(6) .
N2 C3 1.384(6) .
N2 C12 1.468(5) .
N4 C6 1.345(6) .
N4 C5 1.447(6) .
N7 C14 1.346(6) .
N7 C13 1.454(6) .
N9 C19 1.335(7) .
N9 C18 1.349(7) .
N12 C26 1.335(7) .
N12 C27 1.347(7) .
N6 C10 1.339(8) .
N6 C11 1.333(7) .
C21 C20 1.503(6) .
C16 C17 1.366(7) .
C16 C15 1.395(6) .
C15 C19 1.402(7) .
C8 C7 1.381(6) .
C8 C9 1.400(7) .
C4 C5 1.515(6) .
C23 C27 1.380(7) .
C23 C24 1.394(6) .
C24 C25 1.372(7) .
C12 C13 1.512(7) .
C7 C11 1.400(7) .
C18 C17 1.364(7) .
C26 C25 1.373(7) .
C9 C10 1.360(8) .
