#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:32:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178874 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/03/4110344.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_4110344
loop_
_publ_author_name
'Wen-Guan Lu'
'Cheng-Yong Su'
'Tong-Bu Lu'
'Long Jiang'
'Jia-Mei Chen'
_publ_section_title
;
 Two Stable 3D Metal-Organic Frameworks Constructed by Nanoscale Cages via
 Sharing the Single-Layer Walls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              34
_journal_page_last               35
_journal_paper_doi               10.1021/ja0567337
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C60 H44 Cd7 N18 Na4 O31'
_chemical_formula_weight         2391.88
_chemical_name_common            '[Cd7(C5HN2O4)6].Na4.(H2O)7.(C10H8N2)3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.2165(8)
_cell_length_b                   14.2165(8)
_cell_length_c                   21.748(2)
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.78
_cell_volume                     3806.6(5)
_computing_cell_refinement       'SAINT V.6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V.6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.33 mm^-1^'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       '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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21995
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.7232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       plate
_exptl_crystal_F_000             2314
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.290
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+18.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                2033
_reflns_number_total             2579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0567337si20051124_083715.cif
_cod_data_source_block           cd
_cod_database_code               4110344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25700(6) 0.80103(6) 0.90017(3) 0.0320(2) Uani 1 1 d . . .
Cd2 Cd 0.0000 1.0000 0.7500 0.0495(6) Uani 1 6 d S . 1
N1 N 0.0691(7) 0.4201(7) 0.9670(4) 0.039(2) Uani 1 1 d . A 1
N2 N 0.2496(8) 0.8258(8) 0.8015(4) 0.044(2) Uani 1 1 d . . 1
C1 C 0.1136(9) 0.6069(9) 0.9519(5) 0.036(2) Uani 1 1 d . . 1
C2 C 0.0434(8) 0.4992(9) 0.9797(4) 0.033(2) Uani 1 1 d . . 1
C3 C 0.0000 0.3333(11) 1.0000 0.057(5) Uani 1 2 d S . 1
H3A H 0.0000 0.2679 1.0000 0.068 Uiso 1 2 calc SR . 1
C4 C 0.1274(10) 0.8916(11) 0.8313(5) 0.047(3) Uani 1 1 d . . 1
C5 C 0.1832(10) 0.8633(9) 0.7811(5) 0.044(3) Uani 1 1 d . . 1
C6 C 0.2817(14) 0.7989(15) 0.7500 0.047(4) Uani 1 2 d S . 1
H6A H 0.3227 0.7644 0.7500 0.056 Uiso 1 2 calc SR . 1
O1 O 0.1826(7) 0.6131(6) 0.9128(4) 0.0409(19) Uani 1 1 d . . 1
O2 O 0.1076(7) 0.6870(7) 0.9694(5) 0.054(2) Uani 1 1 d . . 1
O3 O 0.0672(12) 0.9296(12) 0.8180(5) 0.095(3) Uani 1 1 d U . 1
O4 O 0.1410(10) 0.8720(10) 0.8831(4) 0.067(3) Uani 1 1 d . . 1
Na1 Na 0.0000 1.0000 0.8903(6) 0.093(3) Uani 1 3 d SU . 1
O5 O -0.072(3) 0.865(3) 0.9386(13) 0.123(9) Uani 0.50 1 d PU B 1
O6 O 0.0000 1.0000 1.0000 0.126(5) Uani 1 6 d SU C 1
Na2 Na -0.010(2) 0.746(2) 0.9698(11) 0.076(5) Uani 0.33 1 d PU . 2
O7 O 0.033(3) 0.763(3) 1.0497(15) 0.091(7) Uani 0.50 1 d PU . 2
N4 N -0.166(2) 0.641(3) 0.8771(16) 0.146(7) Uani 0.50 1 d PDU . 1
C15 C -0.156(3) 0.680(3) 0.8193(18) 0.145(7) Uani 0.50 1 d PDU . 1
C16 C -0.237(3) 0.628(3) 0.7782(13) 0.143(7) Uani 0.50 1 d PDU . 1
C17 C -0.328(3) 0.536(3) 0.7949(16) 0.142(7) Uani 0.50 1 d PDU . 1
C18 C -0.338(2) 0.498(3) 0.8525(19) 0.143(7) Uani 0.50 1 d PDU . 1
C19 C -0.257(3) 0.550(3) 0.8936(13) 0.144(7) Uani 0.50 1 d PDU . 1
N3 N -0.564(3) 0.356(3) 0.6494(10) 0.148(7) Uani 0.50 1 d PDU . 1
C10 C -0.594(2) 0.363(3) 0.7070(12) 0.149(7) Uani 0.50 1 d PDU . 1
C11 C -0.518(3) 0.422(3) 0.7500 0.148(7) Uani 1 2 d SDU . 1
C12 C -0.412(3) 0.476(3) 0.7345(14) 0.142(7) Uani 0.50 1 d PDU . 1
C13 C -0.382(2) 0.469(3) 0.6767(18) 0.144(7) Uani 0.50 1 d PDU . 1
C14 C -0.457(3) 0.410(3) 0.6341(11) 0.149(7) Uani 0.50 1 d PDU . 1
H10A H -0.6698 0.3291 0.7189 0.179 Uiso 0.50 1 d P D 1
H11A H -0.5371 0.4264 0.7917 0.179 Uiso 0.50 1 d P E 1
H13A H -0.3084 0.5025 0.6635 0.179 Uiso 0.50 1 d P F 1
H14A H -0.4401 0.3874 0.5950 0.179 Uiso 0.50 1 d P G 1
H15A H -0.0890 0.7464 0.8111 0.179 Uiso 0.50 1 d P H 1
H16A H -0.2244 0.6646 0.7381 0.179 Uiso 0.50 1 d P I 1
H18A H -0.4067 0.4316 0.8587 0.179 Uiso 0.50 1 d P J 1
H19A H -0.2717 0.5139 0.9318 0.179 Uiso 0.50 1 d P K 1
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'
Na Na 0.0362 0.0249 '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'
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
N2 Cd1 N1 124.9(4) . 3_565
N2 Cd1 O1 105.5(3) . .
N1 Cd1 O1 128.1(3) 3_565 .
N2 Cd1 O4 71.0(3) . .
N1 Cd1 O4 90.4(4) 3_565 .
O1 Cd1 O4 119.5(4) . .
N2 Cd1 O1 103.3(3) . 3_565
N1 Cd1 O1 71.1(3) 3_565 3_565
O1 Cd1 O1 87.3(4) . 3_565
O4 Cd1 O1 153.2(4) . 3_565
N2 Cd1 O2 128.0(4) . .
N1 Cd1 O2 96.4(3) 3_565 .
O1 Cd1 O2 54.9(3) . .
O4 Cd1 O2 79.6(3) . .
O1 Cd1 O2 120.6(3) 3_565 .
N2 Cd1 Na2 107.6(4) . .
N1 Cd1 Na2 92.0(5) 3_565 .
O1 Cd1 Na2 83.3(5) . .
O4 Cd1 Na2 46.2(5) . .
O1 Cd1 Na2 149.1(4) 3_565 .
O2 Cd1 Na2 33.6(4) . .
O3 Cd2 O3 135.7(2) 6_466 2_675
O3 Cd2 O3 81.5(5) 6_466 4_556
O3 Cd2 O3 135.7(2) 2_675 4_556
O3 Cd2 O3 81.5(5) 6_466 5_676
O3 Cd2 O3 82.2(6) 2_675 5_676
O3 Cd2 O3 81.5(5) 4_556 5_676
O3 Cd2 O3 135.7(2) 6_466 .
O3 Cd2 O3 81.5(5) 2_675 .
O3 Cd2 O3 82.2(6) 4_556 .
O3 Cd2 O3 135.7(2) 5_676 .
O3 Cd2 O3 82.2(6) 6_466 3_465
O3 Cd2 O3 81.5(5) 2_675 3_465
O3 Cd2 O3 135.7(2) 4_556 3_465
O3 Cd2 O3 135.7(2) 5_676 3_465
O3 Cd2 O3 81.5(5) . 3_465
O3 Cd2 Na1 48.9(3) 6_466 4_556
O3 Cd2 Na1 131.1(3) 2_675 4_556
O3 Cd2 Na1 48.9(3) 4_556 4_556
O3 Cd2 Na1 48.9(3) 5_676 4_556
O3 Cd2 Na1 131.1(3) . 4_556
O3 Cd2 Na1 131.1(3) 3_465 4_556
C3 N1 C2 105.9(9) . .
C3 N1 Cd1 135.4(8) . 2_665
C2 N1 Cd1 118.7(7) . 2_665
C6 N2 C5 104.0(11) . .
C6 N2 Cd1 136.5(9) . .
C5 N2 Cd1 118.6(7) . .
O2 C1 O1 123.2(11) . .
O2 C1 C2 120.2(10) . .
O1 C1 C2 116.5(9) . .
N1 C2 C2 107.8(6) . 9_557
N1 C2 C1 116.6(9) . .
C2 C2 C1 135.5(6) 9_557 .
N1 C3 N1 112.6(14) 9_557 .
N1 C3 H3A 123.7 9_557 .
N1 C3 H3A 123.7 . .
O4 C4 O3 122.7(12) . .
O4 C4 C5 116.7(11) . .
O3 C4 C5 120.6(10) . .
C5 C5 N2 108.9(6) 4_556 .
C5 C5 C4 136.0(6) 4_556 .
N2 C5 C4 115.1(10) . .
N2 C6 N2 113.9(16) 4_556 .
N2 C6 H6A 123.0 4_556 .
N2 C6 H6A 123.0 . .
C1 O1 Cd1 92.9(6) . .
C1 O1 Cd1 116.7(7) . 2_665
Cd1 O1 Cd1 149.0(4) . 2_665
C1 O2 Cd1 89.1(7) . .
C4 O3 Cd2 151.3(10) . .
C4 O3 Na1 123.3(9) . .
Cd2 O3 Na1 84.0(5) . .
C4 O4 Cd1 118.5(8) . .
O5 Na1 O5 94.1(13) 2_675 .
O5 Na1 O5 94.1(13) 2_675 3_465
O5 Na1 O5 94.1(13) . 3_465
O5 Na1 O3 169.4(11) 2_675 3_465
O5 Na1 O3 92.3(10) . 3_465
O5 Na1 O3 93.9(11) 3_465 3_465
O5 Na1 O3 93.9(11) 2_675 2_675
O5 Na1 O3 169.4(11) . 2_675
O5 Na1 O3 92.3(10) 3_465 2_675
O3 Na1 O3 78.8(6) 3_465 2_675
O5 Na1 O3 92.3(10) 2_675 .
O5 Na1 O3 93.9(10) . .
O5 Na1 O3 169.4(11) 3_465 .
O3 Na1 O3 78.8(6) 3_465 .
O3 Na1 O3 78.8(6) 2_675 .
O5 Na1 O6 57.7(9) 2_675 .
O5 Na1 O6 57.7(9) . .
O5 Na1 O6 57.7(9) 3_465 .
O3 Na1 O6 132.9(4) 3_465 .
O3 Na1 O6 132.9(4) 2_675 .
O3 Na1 O6 132.9(4) . .
Na1 O6 Na1 180.000(3) . 7_467
O7 Na2 Na2 156(8) 9_557 9_557
O7 Na2 O7 161(7) 9_557 .
Na2 Na2 O7 7(2) 9_557 .
O7 Na2 Cd1 96(6) 9_557 .
Na2 Na2 Cd1 104(2) 9_557 .
O7 Na2 Cd1 97.0(11) . .
Na2 O7 Na2 17(6) 9_557 .
C19 N4 C15 119.8(8) . .
C16 C15 N4 120.3(8) . .
C16 C15 H15A 124.5 . .
N4 C15 H15A 115.1 . .
C16 C16 C15 131.6(14) 4_556 .
C16 C16 C17 105.6(14) 4_556 .
C15 C16 C17 119.7(8) . .
C16 C16 H16A 27.8 4_556 .
C15 C16 H16A 114.9 . .
C17 C16 H16A 125.3 . .
C13 C17 C12 70(2) 4_556 4_556
C13 C17 C18 39(2) 4_556 .
C12 C17 C18 109(3) 4_556 .
C13 C17 C16 158(3) 4_556 .
C12 C17 C16 131(3) 4_556 .
C18 C17 C16 119.9(8) . .
C13 C17 C12 89(3) 4_556 .
C12 C17 C12 20(2) 4_556 .
C18 C17 C12 128(3) . .
C16 C17 C12 112(3) . .
C13 C17 C17 125(2) 4_556 4_556
C12 C17 C17 59(2) 4_556 4_556
C18 C17 C17 158.5(14) . 4_556
C16 C17 C17 74.4(15) . 4_556
C12 C17 C17 39(2) . 4_556
C13 C18 C19 172(4) 4_556 .
C13 C18 C17 53(4) 4_556 .
C19 C18 C17 120.3(8) . .
C13 C18 C14 60(3) 4_556 4_556
C19 C18 C14 127(3) . 4_556
C17 C18 C14 111(3) . 4_556
C13 C18 H18A 59.4 4_556 .
C19 C18 H18A 127.6 . .
C17 C18 H18A 112.1 . .
C14 C18 H18A 12.9 4_556 .
C18 C19 N4 119.9(8) . .
C18 C19 H19A 113.1 . .
N4 C19 H19A 126.9 . .
C10 N3 C14 119.9(8) . .
N3 C10 C11 120.5(8) . .
N3 C10 C10 159.0(13) . 4_556
C11 C10 C10 46.3(14) . 4_556
N3 C10 H10A 122.0 . .
C11 C10 H10A 117.4 . .
C10 C10 H10A 74.6 4_556 .
C12 C11 C12 29(3) 4_556 .
C12 C11 C10 147(2) 4_556 .
C12 C11 C10 119.4(8) . .
C12 C11 C10 119.4(8) 4_556 4_556
C12 C11 C10 147(2) . 4_556
C10 C11 C10 87(3) . 4_556
C12 C11 H11A 89.7 4_556 .
C12 C11 H11A 118.0 . .
C10 C11 H11A 122.5 . .
C10 C11 H11A 39.2 4_556 .
C12 C12 C17 121(2) 4_556 4_556
C12 C12 C13 159.1(13) 4_556 .
C17 C12 C13 49(3) 4_556 .
C12 C12 C11 75.5(14) 4_556 .
C17 C12 C11 159(3) 4_556 .
C13 C12 C11 120.0(8) . .
C12 C12 C17 39(2) 4_556 .
C17 C12 C17 82(4) 4_556 .
C13 C12 C17 126(3) . .
C11 C12 C17 114(3) . .
C12 C12 C13 14.0(12) 4_556 4_556
C17 C12 C13 112(2) 4_556 4_556
C13 C12 C13 145(2) . 4_556
C11 C12 C13 86(3) . 4_556
C17 C12 C13 32.6(17) . 4_556
C18 C13 C17 89(3) 4_556 4_556
C18 C13 C12 149(4) 4_556 .
C17 C13 C12 61(3) 4_556 .
C18 C13 C14 87(4) 4_556 .
C17 C13 C14 161(4) 4_556 .
C12 C13 C14 120.5(8) . .
C18 C13 C12 147(4) 4_556 4_556
C17 C13 C12 58(3) 4_556 4_556
C12 C13 C12 7.0(4) . 4_556
C14 C13 C12 125.2(7) . 4_556
C18 C13 H13A 33.3 4_556 .
C17 C13 H13A 66.9 4_556 .
C12 C13 H13A 123.7 . .
C14 C13 H13A 115.8 . .
C12 C13 H13A 118.5 4_556 .
C13 C14 N3 119.8(8) . .
C13 C14 C18 33(2) . 4_556
N3 C14 C18 151(2) . 4_556
C13 C14 H14A 123.6 . .
N3 C14 H14A 114.9 . .
C18 C14 H14A 94.3 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.186(10) .
Cd1 N1 2.200(9) 3_565
Cd1 O1 2.346(7) .
Cd1 O4 2.354(9) .
Cd1 O1 2.375(8) 3_565
Cd1 O2 2.442(8) .
Cd1 Na2 3.79(3) .
Cd2 O3 2.249(12) 6_466
Cd2 O3 2.249(12) 2_675
Cd2 O3 2.249(12) 4_556
Cd2 O3 2.249(12) 5_676
Cd2 O3 2.249(12) .
Cd2 O3 2.249(12) 3_465
Cd2 Na1 3.052(13) 4_556
N1 C3 1.338(12) .
N1 C2 1.373(14) .
N1 Cd1 2.200(9) 2_665
N2 C6 1.335(13) .
N2 C5 1.370(16) .
C1 O2 1.243(13) .
C1 O1 1.266(14) .
C1 C2 1.477(15) .
C2 C2 1.39(2) 9_557
C3 N1 1.338(12) 9_557
C3 H3A 0.9300 .
C4 O4 1.198(13) .
C4 O3 1.254(17) .
C4 C5 1.516(17) .
C5 C5 1.35(2) 4_556
C6 N2 1.335(13) 4_556
C6 H6A 0.9300 .
O1 Cd1 2.375(8) 2_665
O3 Na1 2.312(15) .
Na1 O5 1.96(3) 2_675
Na1 O5 1.96(3) .
Na1 O5 1.96(3) 3_465
Na1 O3 2.312(15) 3_465
Na1 O3 2.312(15) 2_675
Na1 O6 2.385(13) .
O6 Na1 2.385(13) 7_467
Na2 O7 0.51(4) 9_557
Na2 Na2 1.33(5) 9_557
Na2 O7 1.82(3) .
O7 Na2 0.51(4) 9_557
N4 C19 1.348(9) .
N4 C15 1.349(9) .
C15 C16 1.346(9) .
C15 H15A 0.9641 .
C16 C16 1.23(6) 4_556
C16 C17 1.351(9) .
C16 H16A 0.9857 .
C17 C13 1.07(5) 4_556
C17 C12 1.25(5) 4_556
C17 C18 1.347(9) .
C17 C12 1.70(3) .
C17 C17 1.95(7) 4_556
C18 C13 0.84(4) 4_556
C18 C19 1.346(9) .
C18 C14 1.55(5) 4_556
C18 H18A 0.9662 .
C19 H19A 0.9433 .
N3 C10 1.341(9) .
N3 C14 1.351(9) .
C10 C11 1.353(9) .
C10 C10 1.87(5) 4_556
C10 H10A 0.9731 .
C11 C12 1.350(9) 4_556
C11 C12 1.350(9) .
C11 C10 1.353(9) 4_556
C11 H11A 0.9554 .
C12 C12 0.67(6) 4_556
C12 C17 1.25(5) 4_556
C12 C13 1.345(9) .
C12 C13 1.99(6) 4_556
C13 C18 0.84(4) 4_556
C13 C17 1.07(5) 4_556
C13 C14 1.345(9) .
C13 C12 1.99(6) 4_556
C13 H13A 0.9543 .
C14 C18 1.55(5) 4_556
C14 H14A 0.9819 .
