#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:17:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178893 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/22/4112286.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_4112286
loop_
_publ_author_name
'Brendan F. Abrahams'
'Adrian Hawley'
'Marissa G. Haywood'
'Timothy A. Hudson'
'Richard Robson'
'Damian A. Slizys'
_publ_section_title
;
 Serendipity and Design in the Generation of New Coordination Polymers: An
 Extensive Series of Highly Symmetrical Guanidinium-Templated,
 Carbonate-Based Networks with the Sodalite Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2894
_journal_page_last               2904
_journal_paper_doi               10.1021/ja038904i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
;
(Fe 2+)6, (C O3 2-)12 (Na 1+)3, (N C4 H12), (C N3 H6 1+)8, (H2 O)2
;
_chemical_formula_sum            'C24 H64 Fe6 N25 Na3 O38'
_chemical_formula_weight         1715.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :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            16
_cell_length_a                   29.0191(7)
_cell_length_b                   29.0191(7)
_cell_length_c                   29.0191(7)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.81
_cell_volume                     24437.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34463
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Sheldrick, G. M., SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       'partial cube'
_exptl_crystal_F_000             14016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1183
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                801
_reflns_number_total             1183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038904isi20031009_123126.cif
_cod_data_source_block           fe419a
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4112286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-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
O4 O 0.6250 0.6250 0.9537(7) 0.064(5) Uiso 0.33 2 d SP
C4 C 0.5729(7) 0.6250 0.1250 0.131(14) Uiso 0.17 2 d SPD
C5 C 0.5734(7) 0.6180(19) 0.1171(19) 0.131(14) Uiso 0.25 1 d PD
Fe1 Fe 0.7500 0.626496(15) 0.873504(15) 0.0251(4) Uani 1 2 d S
O1 O 0.70214(9) 0.49280(8) 0.87581(8) 0.0298(6) Uani 1 1 d .
C1 C 0.70749(12) 0.53715(12) 0.87475(14) 0.0271(7) Uani 1 1 d .
O3 O 0.74823(9) 0.55460(9) 0.87433(9) 0.0331(6) Uani 1 1 d .
O2 O 0.67110(10) 0.56155(10) 0.87423(9) 0.0410(7) Uani 1 1 d .
Na1 Na 0.6250 0.6250 0.8750 0.0448(10) Uani 1 4 d S
N1 N 0.69597(12) 0.69963(12) 0.75381(14) 0.0384(9) Uani 1 1 d .
H1A H 0.6713 0.7124 0.7642 0.046 Uiso 1 1 calc R
H1B H 0.7071 0.6757 0.7673 0.046 Uiso 1 1 calc R
C2 C 0.71685(15) 0.71685(15) 0.71685(15) 0.0317(19) Uani 1 3 d S
N2 N 0.55057(12) 0.55350(12) 0.99600(14) 0.0388(9) Uani 1 1 d .
H2A H 0.5380 0.5782 0.9854 0.047 Uiso 1 1 calc R
H2B H 0.5745 0.5421 0.9827 0.047 Uiso 1 1 calc R
C3 C 0.53297(15) 0.53297(15) 1.03297(15) 0.0315(19) Uani 1 3 d S
N3 N 0.6250 0.6250 0.1250 0.056(4) Uani 1 12 d SD
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'
Fe Fe 0.3463 0.8444 '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'
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
O3 Fe1 O3 88.72(14) . 19_666
O3 Fe1 O1 90.00(10) . 180_557
O3 Fe1 O1 175.81(11) 19_666 180_557
O3 Fe1 O1 175.81(11) . 159_657
O3 Fe1 O1 90.00(10) 19_666 159_657
O1 Fe1 O1 91.54(13) 180_557 159_657
O3 Fe1 O2 124.47(11) . 159_657
O3 Fe1 O2 89.82(10) 19_666 159_657
O1 Fe1 O2 87.60(10) 180_557 159_657
O1 Fe1 O2 59.51(10) 159_657 159_657
O3 Fe1 O2 89.82(10) . 180_557
O3 Fe1 O2 124.47(11) 19_666 180_557
O1 Fe1 O2 59.51(10) 180_557 180_557
O1 Fe1 O2 87.60(10) 159_657 180_557
O2 Fe1 O2 133.63(15) 159_657 180_557
C1 O1 Fe1 91.5(2) . 102_756
O2 C1 O3 123.0(3) . .
O2 C1 O1 117.0(3) . .
O3 C1 O1 120.1(4) . .
C1 O3 Fe1 114.6(2) . .
C1 O2 Fe1 92.1(2) . 102_756
C1 O2 Na1 159.8(3) . .
Fe1 O2 Na1 108.05(12) 102_756 .
O2 Na1 O2 90.006(2) 159_657 26_654
O2 Na1 O2 90.005(2) 159_657 .
O2 Na1 O2 178.88(14) 26_654 .
O2 Na1 O2 178.88(14) 159_657 112_577
O2 Na1 O2 90.006(2) 26_654 112_577
O2 Na1 O2 90.005(2) . 112_577
O2 Na1 O4 90.56(7) 159_657 159_657
O2 Na1 O4 89.44(7) 26_654 159_657
O2 Na1 O4 89.44(7) . 159_657
O2 Na1 O4 90.56(7) 112_577 159_657
O2 Na1 O4 89.44(7) 159_657 .
O2 Na1 O4 90.56(7) 26_654 .
O2 Na1 O4 90.56(7) . .
O2 Na1 O4 89.44(7) 112_577 .
O4 Na1 O4 180.000(4) 159_657 .
N1 C2 N1 119.979(18) 9 .
N1 C2 N1 119.980(17) 9 5
N1 C2 N1 119.979(17) . 5
N2 C3 N2 119.979(17) 53_455 .
N2 C3 N2 119.979(17) 53_455 33_545
N2 C3 N2 119.979(17) . 33_545
C4 N3 C4 90.000(1) 33_554 6_565
C4 N3 C4 90.000(4) 33_554 .
C4 N3 C4 90.000(4) 6_565 .
C4 N3 C4 180.000(3) 33_554 58
C4 N3 C4 90.000(1) 6_565 58
C4 N3 C4 90.000(2) . 58
C4 N3 C4 90.000(1) 33_554 53_554
C4 N3 C4 180.000(2) 6_565 53_554
C4 N3 C4 90.000(3) . 53_554
C4 N3 C4 90.000(1) 58 53_554
C4 N3 C4 90.0 33_554 26_654
C4 N3 C4 90.000(2) 6_565 26_654
C4 N3 C4 180.000(1) . 26_654
C4 N3 C4 90.000(4) 58 26_654
C4 N3 C4 90.000(1) 53_554 26_654
C4 N3 C5 82(2) 33_554 79_554
C4 N3 C5 12(2) 6_565 79_554
C4 N3 C5 99(2) . 79_554
C4 N3 C5 98(2) 58 79_554
C4 N3 C5 168(2) 53_554 79_554
C4 N3 C5 81(2) 26_654 79_554
C4 N3 C5 12(2) 33_554 12_654
C4 N3 C5 81(2) 6_565 12_654
C4 N3 C5 98(2) . 12_654
C4 N3 C5 168(2) 58 12_654
C4 N3 C5 99(2) 53_554 12_654
C4 N3 C5 82(2) 26_654 12_654
C5 N3 C5 73(3) 79_554 12_654
C4 N3 C5 12(2) 33_554 33_554
C4 N3 C5 99(2) 6_565 33_554
C4 N3 C5 82(2) . 33_554
C4 N3 C5 168(2) 58 33_554
C4 N3 C5 81(2) 53_554 33_554
C4 N3 C5 98(2) 26_654 33_554
C5 N3 C5 92(3) 79_554 33_554
C5 N3 C5 23(4) 12_654 33_554
C4 N3 C5 98(2) 33_554 6_565
C4 N3 C5 12(2) 6_565 6_565
C4 N3 C5 81(2) . 6_565
C4 N3 C5 82(2) 58 6_565
C4 N3 C5 168(2) 53_554 6_565
C4 N3 C5 99(2) 26_654 6_565
C5 N3 C5 23(4) 79_554 6_565
C5 N3 C5 90(3) 12_654 6_565
C5 N3 C5 105(2) 33_554 6_565
C4 N3 C5 81(2) 33_554 26_654
C4 N3 C5 82(2) 6_565 26_654
C4 N3 C5 168(2) . 26_654
C4 N3 C5 99(2) 58 26_654
C4 N3 C5 98(2) 53_554 26_654
C4 N3 C5 12(2) 26_654 26_654
C5 N3 C5 73(3) 79_554 26_654
C5 N3 C5 73(3) 12_654 26_654
C5 N3 C5 90(3) 33_554 26_654
C5 N3 C5 92(3) 6_565 26_654
C4 N3 C5 81(2) 33_554 .
C4 N3 C5 98(2) 6_565 .
C4 N3 C5 12(2) . .
C4 N3 C5 99(2) 58 .
C4 N3 C5 82(2) 53_554 .
C4 N3 C5 168(2) 26_654 .
C5 N3 C5 105(2) 79_554 .
C5 N3 C5 90(3) 12_654 .
C5 N3 C5 73(3) 33_554 .
C5 N3 C5 90(3) 6_565 .
C5 N3 C5 163(4) 26_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 Na1 2.29(2) .
C4 C5 0.31(5) 52_464
C4 N3 1.51(2) .
Fe1 O3 2.087(3) .
Fe1 O3 2.087(3) 19_666
Fe1 O1 2.205(3) 180_557
Fe1 O1 2.205(3) 159_657
Fe1 O2 2.207(3) 159_657
Fe1 O2 2.207(3) 180_557
O1 C1 1.297(4) .
O1 Fe1 2.205(3) 102_756
C1 O2 1.271(5) .
C1 O3 1.286(4) .
O2 Fe1 2.207(3) 102_756
O2 Na1 2.276(3) .
Na1 O2 2.276(3) 159_657
Na1 O2 2.276(3) 26_654
Na1 O2 2.276(3) 112_577
Na1 O4 2.29(2) 159_657
N1 C2 1.329(4) .
C2 N1 1.329(4) 9
C2 N1 1.329(4) 5
N2 C3 1.329(4) .
C3 N2 1.329(4) 53_455
C3 N2 1.329(4) 33_545
N3 C4 1.51(2) 33_554
N3 C4 1.51(2) 6_565
N3 C4 1.51(2) 58
N3 C4 1.51(2) 53_554
N3 C4 1.51(2) 26_654
N3 C5 1.527(19) 79_554
N3 C5 1.527(19) 12_654
N3 C5 1.527(19) 33_554
N3 C5 1.527(19) 6_565
N3 C5 1.527(19) 26_654
