#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:23:43 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233569.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_7233569
loop_
_publ_author_name
'Lin, Rui-Lian'
'Zhou, Jia-Jia'
'Zhou, Fu Hou'
'Sun, Wen-Qi'
'Liu, Jing-Xin'
'Chen, Kai'
_publ_section_title
;
 The lanthanide contraction effect and organic additives impact the
 coordination structures of lanthanide ions with symmetrical
 octamethyl-substituted cucurbit[6]uril ligands
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5641
_journal_paper_doi               10.1039/C9CE00812H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C44 H92 Cd2 Ce2 Cl8 N26 O38'
_chemical_formula_weight         2382.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                109.814(7)
_cell_angle_beta                 101.083(7)
_cell_angle_gamma                104.474(5)
_cell_formula_units_Z            1
_cell_length_a                   11.786(4)
_cell_length_b                   12.205(4)
_cell_length_c                   16.776(8)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.65
_cell_volume                     2094.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'phi and omega 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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12875
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0852P)²+3.4381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                7265
_reflns_number_total             8157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233566--7233575.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233569
_details_about_the_squeezed_material
;
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 -0.001  0.004  0.500       255        62 ' '
_platon_squeeze_details
;
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
Ce1 Ce 0.831841(11) 0.051559(11) 0.184027(8) 0.02764(3) Uani 1 1 d .
Cd1 Cd 1.24418(2) 0.60001(2) 0.323571(15) 0.05252(7) Uani 1 1 d .
Cl3 Cl 1.09668(7) 0.54057(7) 0.17619(5) 0.0567(2) Uani 1 1 d .
Cl4 Cl 1.26808(8) 0.42026(7) 0.34645(6) 0.0623(3) Uani 1 1 d .
Cl2 Cl 1.44609(9) 0.72322(8) 0.32664(6) 0.0645(3) Uani 1 1 d .
Cl1 Cl 1.17973(15) 0.72775(19) 0.43947(11) 0.1603(7) Uani 1 1 d .
O6 O 0.64522(14) -0.10092(15) 0.19714(11) 0.0322(4) Uani 1 1 d .
O5 O 0.86259(14) 0.24949(14) 0.14970(11) 0.0322(4) Uani 1 1 d .
O4 O 0.79200(14) 0.19617(15) 0.30657(10) 0.0319(4) Uani 1 1 d .
O3 O 0.83879(15) 0.03782(15) -0.07992(11) 0.0358(5) Uani 1 1 d .
O2 O 0.40879(15) 0.34489(17) 0.02550(12) 0.0399(5) Uani 1 1 d .
O1 O 0.32327(17) 0.24491(17) 0.15644(12) 0.0421(5) Uani 1 1 d .
N12 N 0.50161(17) -0.03139(17) 0.25515(12) 0.0283(5) Uani 1 1 d .
N11 N 0.59974(16) 0.37231(17) 0.00567(13) 0.0282(5) Uani 1 1 d .
N10 N 0.71174(17) 0.35128(17) 0.31430(12) 0.0288(5) Uani 1 1 d .
N9 N 0.78883(16) 0.33600(16) 0.05792(12) 0.0258(5) Uani 1 1 d .
N8 N 0.43846(16) -0.21367(16) 0.14076(12) 0.0262(5) Uani 1 1 d .
N7 N 0.69577(17) 0.00738(17) -0.20778(13) 0.0296(5) Uani 1 1 d .
N6 N 0.51705(17) 0.36812(18) 0.24896(13) 0.0309(5) Uani 1 1 d .
N5 N 0.77216(17) 0.39755(16) 0.19466(12) 0.0277(5) Uani 1 1 d .
N4 N 0.60900(17) 0.19047(17) 0.33518(12) 0.0282(5) Uani 1 1 d .
N3 N 0.75628(16) 0.18594(17) -0.09095(12) 0.0274(5) Uani 1 1 d .
N2 N 0.41537(17) 0.21207(17) 0.27491(13) 0.0301(5) Uani 1 1 d .
N1 N 0.58647(17) 0.44149(17) 0.14286(13) 0.0298(5) Uani 1 1 d .
C22 C 0.7199(2) 0.47461(19) 0.15818(15) 0.0271(6) Uani 1 1 d .
C21 C 0.5836(2) 0.0698(2) 0.33745(14) 0.0297(6) Uani 1 1 d .
H21A H 0.5477 0.0697 0.3848 0.036 Uiso 1 1 calc R
H21B H 0.6608 0.0553 0.3517 0.036 Uiso 1 1 calc R
C20 C 0.84183(19) 0.2843(2) -0.01084(15) 0.0281(6) Uani 1 1 d .
H20A H 0.8842 0.3503 -0.0256 0.034 Uiso 1 1 calc R
H20B H 0.9029 0.2539 0.0131 0.034 Uiso 1 1 calc R
C19 C 0.5388(2) -0.11348(19) 0.19766(14) 0.0262(5) Uani 1 1 d .
C18 C 0.5202(2) 0.3813(2) 0.05547(15) 0.0286(6) Uani 1 1 d .
C17 C 0.8058(2) 0.4199(2) 0.28786(15) 0.0310(6) Uani 1 1 d .
H17A H 0.8263 0.5077 0.3229 0.037 Uiso 1 1 calc R
H17B H 0.8792 0.3992 0.3021 0.037 Uiso 1 1 calc R
C16 C 0.81200(19) 0.32041(19) 0.13544(15) 0.0260(6) Uani 1 1 d .
O2W O 0.89976(19) -0.13819(17) 0.13539(14) 0.0525(6) Uani 1 1 d .
O1W O 0.99514(15) 0.08477(15) 0.10975(12) 0.0438(5) Uani 1 1 d .
C15 C 0.32528(19) -0.2028(2) 0.15902(14) 0.0269(5) Uani 1 1 d .
H15A H 0.2827 -0.2713 0.1724 0.032 Uiso 1 1 calc R
C14 C 0.7107(2) 0.2419(2) 0.31710(14) 0.0274(6) Uani 1 1 d .
C13 C 0.72950(19) 0.42841(19) 0.06042(15) 0.0263(6) Uani 1 1 d .
C12 C 0.5545(2) 0.3324(2) -0.08886(15) 0.0297(6) Uani 1 1 d .
H12A H 0.6008 0.3946 -0.1052 0.036 Uiso 1 1 calc R
H12B H 0.4693 0.3279 -0.1045 0.036 Uiso 1 1 calc R
C11 C 0.5310(2) 0.2673(2) 0.34699(14) 0.0277(6) Uani 1 1 d .
C10 C 0.5281(2) 0.4604(2) 0.21250(16) 0.0346(6) Uani 1 1 d .
H10A H 0.5751 0.5412 0.2603 0.041 Uiso 1 1 calc R
H10B H 0.4466 0.4612 0.1889 0.041 Uiso 1 1 calc R
C9 C 0.76916(18) 0.0729(2) -0.12271(14) 0.0273(5) Uani 1 1 d .
C8 C 0.3688(2) -0.0773(2) 0.23963(15) 0.0280(6) Uani 1 1 d .
H8A H 0.3489 -0.0867 0.2916 0.034 Uiso 1 1 calc R
C7 C 0.6920(2) -0.1131(2) -0.26395(16) 0.0328(6) Uani 1 1 d .
H7A H 0.7652 -0.1276 -0.2387 0.039 Uiso 1 1 calc R
H7B H 0.6934 -0.1146 -0.3219 0.039 Uiso 1 1 calc R
C6 C 0.4103(2) 0.2729(2) 0.22019(15) 0.0312(6) Uani 1 1 d .
C5 C 0.6374(3) 0.5087(3) 0.40516(18) 0.0460(8) Uani 1 1 d .
H5A H 0.6803 0.5712 0.3885 0.069 Uiso 1 1 calc R
H5B H 0.6895 0.5122 0.4582 0.069 Uiso 1 1 calc R
H5C H 0.5642 0.5229 0.4160 0.069 Uiso 1 1 calc R
C4 C 0.6026(2) 0.3811(2) 0.33000(15) 0.0296(6) Uani 1 1 d .
C3 C 0.5095(3) 0.2989(3) 0.43775(16) 0.0440(8) Uani 1 1 d .
H3A H 0.4655 0.2242 0.4417 0.066 Uiso 1 1 calc R
H3B H 0.4623 0.3533 0.4450 0.066 Uiso 1 1 calc R
H3C H 0.5873 0.3392 0.4837 0.066 Uiso 1 1 calc R
C2 C 0.7859(3) 0.6126(3) 0.2149(2) 0.0499(9) Uani 1 1 d .
H2A H 0.7752 0.6326 0.2729 0.075 Uiso 1 1 calc R
H2B H 0.7521 0.6593 0.1872 0.075 Uiso 1 1 calc R
H2C H 0.8720 0.6330 0.2205 0.075 Uiso 1 1 calc R
C1 C 0.7987(3) 0.5268(2) 0.03543(19) 0.0425(7) Uani 1 1 d .
H1A H 0.7995 0.4896 -0.0248 0.064 Uiso 1 1 calc R
H1B H 0.8816 0.5659 0.0745 0.064 Uiso 1 1 calc R
H1C H 0.7591 0.5876 0.0406 0.064 Uiso 1 1 calc R
O4W O 0.7267(2) -0.0849(2) 0.02311(13) 0.0565(7) Uani 1 1 d .
O7W O 0.12223(18) 0.27234(18) 0.06065(16) 0.0544(6) Uani 1 1 d .
O5W O 0.8855(2) -0.0137(2) 0.31102(14) 0.0566(6) Uani 1 1 d .
O3W O 1.0347(2) 0.1963(2) 0.29888(16) 0.0666(8) Uani 1 1 d .
O8W O 1.0827(3) -0.1767(3) 0.2431(2) 0.0958(10) Uani 1 1 d .
O9W O 0.7353(4) -0.1498(5) 0.3831(3) 0.156(2) Uani 1 1 d .
O03 O 0.63133(18) 0.09210(19) 0.13652(13) 0.0481(6) Uani 1 1 d .
N01 N 0.5593(4) 0.0598(4) 0.0747(3) 0.1101(15) Uani 1 1 d .
O02 O 0.4577(6) -0.0331(5) 0.0485(4) 0.204(2) Uani 1 1 d U
O01 O 0.5545(9) 0.1113(6) 0.0218(5) 0.243(3) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O4 Ce1 O4W 138.48(7) . .
O4 Ce1 O1W 130.59(6) . .
O4W Ce1 O1W 75.20(7) . .
O4 Ce1 O3W 71.36(8) . .
O4W Ce1 O3W 145.06(8) . .
O1W Ce1 O3W 69.99(8) . .
O4 Ce1 O5W 75.66(8) . .
O4W Ce1 O5W 127.73(8) . .
O1W Ce1 O5W 115.12(7) . .
O3W Ce1 O5W 67.64(9) . .
O4 Ce1 O2W 144.37(7) . .
O4W Ce1 O2W 68.68(8) . .
O1W Ce1 O2W 69.24(7) . .
O3W Ce1 O2W 95.69(8) . .
O5W Ce1 O2W 68.74(8) . .
O4 Ce1 O03 66.95(6) . .
O4W Ce1 O03 71.71(7) . .
O1W Ce1 O03 120.88(7) . .
O3W Ce1 O03 130.06(8) . .
O5W Ce1 O03 123.94(8) . .
O2W Ce1 O03 134.25(6) . .
O4 Ce1 O6 80.82(6) . .
O4W Ce1 O6 80.49(7) . .
O1W Ce1 O6 148.55(5) . .
O3W Ce1 O6 130.29(8) . .
O5W Ce1 O6 65.96(6) . .
O2W Ce1 O6 83.56(7) . .
O03 Ce1 O6 68.03(7) . .
O4 Ce1 O5 76.38(7) . .
O4W Ce1 O5 90.73(8) . .
O1W Ce1 O5 66.79(6) . .
O3W Ce1 O5 78.49(8) . .
O5W Ce1 O5 141.38(6) . .
O2W Ce1 O5 134.91(7) . .
O03 Ce1 O5 66.16(6) . .
O6 Ce1 O5 133.81(6) . .
Cl4 Cd1 Cl1 112.16(7) . .
Cl4 Cd1 Cl2 107.04(4) . .
Cl1 Cd1 Cl2 108.63(5) . .
Cl4 Cd1 Cl3 111.76(3) . .
Cl1 Cd1 Cl3 109.43(6) . .
Cl2 Cd1 Cl3 107.65(4) . .
C19 O6 Ce1 140.19(17) . .
C16 O5 Ce1 144.16(15) . .
C14 O4 Ce1 136.83(13) . .
C19 N12 C21 123.97(19) . .
C19 N12 C8 111.96(16) . .
C21 N12 C8 121.63(19) . .
C18 N11 C12 119.92(19) . .
C18 N11 C13 112.80(18) . .
C12 N11 C13 126.3(2) . .
C14 N10 C17 120.9(2) . .
C14 N10 C4 112.6(2) . .
C17 N10 C4 126.1(2) . .
C16 N9 C20 121.4(2) . .
C16 N9 C13 113.14(19) . .
C20 N9 C13 124.3(2) . .
C19 N8 C12 123.48(19) . 2_655
C19 N8 C15 112.26(18) . .
C12 N8 C15 121.36(17) 2_655 .
C9 N7 C7 124.4(2) . .
C9 N7 C8 112.36(18) . 2_655
C7 N7 C8 122.95(19) . 2_655
C6 N6 C10 120.2(2) . .
C6 N6 C4 113.4(2) . .
C10 N6 C4 125.04(17) . .
C16 N5 C17 121.7(2) . .
C16 N5 C22 112.3(2) . .
C17 N5 C22 124.38(19) . .
C14 N4 C21 120.7(2) . .
C14 N4 C11 112.5(2) . .
C21 N4 C11 126.7(2) . .
C9 N3 C20 121.2(2) . .
C9 N3 C15 111.48(17) . 2_655
C20 N3 C15 124.6(2) . 2_655
C6 N2 C7 120.16(19) . 2_655
C6 N2 C11 112.89(19) . .
C7 N2 C11 126.6(2) 2_655 .
C18 N1 C10 121.92(19) . .
C18 N1 C22 113.3(2) . .
C10 N1 C22 124.62(18) . .
N1 C22 N5 112.7(2) . .
N1 C22 C2 111.1(2) . .
N5 C22 C2 112.2(2) . .
N1 C22 C13 102.51(16) . .
N5 C22 C13 102.77(18) . .
C2 C22 C13 115.0(2) . .
N4 C21 N12 114.3(2) . .
N3 C20 N9 115.35(18) . .
O6 C19 N12 126.03(17) . .
O6 C19 N8 125.0(2) . .
N12 C19 N8 108.92(19) . .
O2 C18 N1 126.0(2) . .
O2 C18 N11 125.1(2) . .
N1 C18 N11 108.81(19) . .
N5 C17 N10 114.98(17) . .
O5 C16 N9 125.1(2) . .
O5 C16 N5 125.7(2) . .
N9 C16 N5 109.2(2) . .
N3 C15 N8 113.9(2) 2_655 .
N3 C15 C8 103.44(19) 2_655 .
N8 C15 C8 103.53(16) . .
O4 C14 N4 124.6(2) . .
O4 C14 N10 125.3(2) . .
N4 C14 N10 110.1(2) . .
N9 C13 N11 112.43(16) . .
N9 C13 C1 112.1(2) . .
N11 C13 C1 110.9(2) . .
N9 C13 C22 102.52(19) . .
N11 C13 C22 102.54(18) . .
C1 C13 C22 115.86(18) . .
N11 C12 N8 114.8(2) . 2_655
N2 C11 N4 112.44(17) . .
N2 C11 C3 111.6(2) . .
N4 C11 C3 111.4(2) . .
N2 C11 C4 102.5(2) . .
N4 C11 C4 102.66(19) . .
C3 C11 C4 115.66(19) . .
N6 C10 N1 114.5(2) . .
O3 C9 N7 126.2(2) . .
O3 C9 N3 124.55(18) . .
N7 C9 N3 109.2(2) . .
N7 C8 N12 114.0(2) 2_655 .
N7 C8 C15 103.37(17) 2_655 .
N12 C8 C15 103.30(18) . .
N7 C7 N2 113.2(2) . 2_655
O1 C6 N6 126.2(3) . .
O1 C6 N2 124.8(2) . .
N6 C6 N2 108.9(2) . .
N6 C4 N10 112.4(2) . .
N6 C4 C5 111.8(2) . .
N10 C4 C5 111.78(19) . .
N6 C4 C11 102.23(16) . .
N10 C4 C11 102.1(2) . .
C5 C4 C11 115.9(2) . .
N01 O03 Ce1 135.4(3) . .
O03 N01 O01 126.0(5) . .
O03 N01 O02 124.4(5) . .
O01 N01 O02 109.3(6) . .
O01 O02 N01 111.5(7) 2_655 .
O02 O01 N01 105.2(7) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O4 2.4264(18) .
Ce1 O4W 2.496(2) .
Ce1 O1W 2.509(2) .
Ce1 O3W 2.522(2) .
Ce1 O5W 2.541(3) .
Ce1 O2W 2.562(2) .
Ce1 O03 2.568(2) .
Ce1 O6 2.6013(18) .
Ce1 O5 2.6239(19) .
Cd1 Cl4 2.4244(12) .
Cd1 Cl1 2.4276(18) .
Cd1 Cl2 2.4574(12) .
Cd1 Cl3 2.4824(13) .
O6 C19 1.227(3) .
O5 C16 1.227(3) .
O4 C14 1.236(3) .
O3 C9 1.237(3) .
O2 C18 1.215(3) .
O1 C6 1.212(3) .
N12 C19 1.362(3) .
N12 C21 1.449(2) .
N12 C8 1.462(3) .
N11 C18 1.371(3) .
N11 C12 1.435(3) .
N11 C13 1.470(3) .
N10 C14 1.348(3) .
N10 C17 1.450(3) .
N10 C4 1.468(3) .
N9 C16 1.363(3) .
N9 C20 1.449(3) .
N9 C13 1.462(3) .
N8 C19 1.363(2) .
N8 C12 1.449(3) 2_655
N8 C15 1.452(3) .
N7 C9 1.353(3) .
N7 C7 1.437(3) .
N7 C8 1.439(3) 2_655
N6 C6 1.350(3) .
N6 C10 1.444(4) .
N6 C4 1.462(3) .
N5 C16 1.364(3) .
N5 C17 1.447(3) .
N5 C22 1.474(3) .
N4 C14 1.348(3) .
N4 C21 1.443(3) .
N4 C11 1.462(3) .
N3 C9 1.359(3) .
N3 C20 1.430(2) .
N3 C15 1.451(3) 2_655
N2 C6 1.364(4) .
N2 C7 1.446(3) 2_655
N2 C11 1.459(3) .
N1 C18 1.357(3) .
N1 C10 1.448(3) .
N1 C22 1.469(3) .
C22 C2 1.524(3) .
C22 C13 1.580(3) .
C15 N3 1.451(3) 2_655
C15 C8 1.541(3) .
C13 C1 1.505(4) .
C12 N8 1.449(3) 2_655
C11 C3 1.526(4) .
C11 C4 1.581(4) .
C8 N7 1.439(3) 2_655
C7 N2 1.446(3) 2_655
C5 C4 1.528(3) .
O03 N01 1.080(5) .
N01 O01 1.251(9) .
N01 O02 1.301(7) .
O02 O01 1.193(9) 2_655
O01 O02 1.193(9) 2_655
