#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506535.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_4506535
loop_
_publ_author_name
'Peuronen, Anssi'
'Valkonen, Arto'
'Kortelainen, Minna'
'Rissanen, Kari'
'Lahtinen, Manu'
_publ_section_title
;
 Halogen Bonding-Based “Catch and Release”: Reversible
 Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4157
_journal_paper_doi               10.1021/cg300669t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H12 I4 N2'
_chemical_formula_sum            'C6 H12 I4 N2'
_chemical_formula_weight         619.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_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                 107.925(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   13.4915(5)
_cell_length_b                   39.8655(17)
_cell_length_c                   6.4622(2)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     3307.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, et al., 2006)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker-Nonius Kappa CCD with APEXII detector'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.385
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.1589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaf
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+36.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                4101
_reflns_number_total             5655
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg300669t_si_002.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               4506535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -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
I1 I 0.58949(17) 0.0000 0.4077(4) 0.0182(5) Uani 1 2 d SD
I2 I 0.41891(19) 0.0000 0.5773(4) 0.0247(6) Uani 1 2 d S
I3 I 1.02847(15) 0.0000 -0.0476(3) 0.0146(5) Uani 1 2 d SD
I4 I 1.17634(16) 0.0000 -0.2770(4) 0.0211(6) Uani 1 2 d S
N1 N 0.7394(15) 0.0000 0.275(4) 0.0174(9) Uani 1 2 d SD
N2 N 0.8885(15) 0.0000 0.113(4) 0.0174(9) Uani 1 2 d SD
C1 C 0.693(2) 0.0000 0.021(4) 0.0228(6) Uani 1 2 d SU
H1A H 0.6494 0.0202 -0.0307 0.027 Uiso 0.50 1 calc PR
H1B H 0.6494 -0.0202 -0.0307 0.027 Uiso 0.50 1 calc PR
C2 C 0.795(2) 0.0000 -0.065(5) 0.0228(6) Uani 1 2 d SU
H2A H 0.7937 -0.0201 -0.1560 0.027 Uiso 0.50 1 calc PR
H2B H 0.7937 0.0201 -0.1560 0.027 Uiso 0.50 1 calc PR
C3 C 0.8963(16) 0.0316(5) 0.264(4) 0.0228(6) Uani 1 1 d U
H3A H 0.8944 0.0524 0.1792 0.027 Uiso 1 1 calc R
H3B H 0.9627 0.0310 0.3842 0.027 Uiso 1 1 calc R
C4 C 0.8013(15) 0.0309(5) 0.359(3) 0.0228(6) Uani 1 1 d U
H4A H 0.8269 0.0306 0.5195 0.027 Uiso 1 1 calc R
H4B H 0.7575 0.0511 0.3111 0.027 Uiso 1 1 calc R
I1A I 0.11714(12) 0.10128(4) 0.4343(3) 0.0219(5) Uani 1 1 d D
I2A I -0.03378(15) 0.10225(4) 0.6557(3) 0.0335(6) Uani 1 1 d .
I4A I 0.72618(14) 0.09771(4) -0.1880(3) 0.0300(5) Uani 1 1 d .
I3A I 0.55701(12) 0.09808(4) -0.0147(3) 0.0175(4) Uani 1 1 d D
N1A N 0.2523(13) 0.1007(4) 0.260(3) 0.0174(9) Uani 1 1 d D
N2A N 0.4101(12) 0.0995(4) 0.126(3) 0.0174(9) Uani 1 1 d D
C1A C 0.2468(16) 0.0716(5) 0.128(4) 0.0228(6) Uani 1 1 d U
H1A1 H 0.1840 0.0730 -0.0012 0.027 Uiso 1 1 calc R
H1A2 H 0.2404 0.0514 0.2116 0.027 Uiso 1 1 calc R
C2A C 0.3415(15) 0.0687(5) 0.056(3) 0.0228(6) Uani 1 1 d U
H2A1 H 0.3205 0.0666 -0.1046 0.027 Uiso 1 1 calc R
H2A2 H 0.3812 0.0484 0.1200 0.027 Uiso 1 1 calc R
C3A C 0.3454(14) 0.1296(5) 0.057(3) 0.0228(6) Uani 1 1 d U
H3A1 H 0.3208 0.1307 -0.1038 0.027 Uiso 1 1 calc R
H3A2 H 0.3881 0.1498 0.1115 0.027 Uiso 1 1 calc R
C4A C 0.2527(16) 0.1296(5) 0.141(4) 0.0228(6) Uani 1 1 d U
H4A1 H 0.2556 0.1495 0.2339 0.027 Uiso 1 1 calc R
H4A2 H 0.1877 0.1308 0.0168 0.027 Uiso 1 1 calc R
C5A C 0.3574(16) 0.0990(4) 0.444(4) 0.0228(6) Uani 1 1 d U
H5A1 H 0.3650 0.1189 0.5390 0.027 Uiso 1 1 calc R
H5A2 H 0.3592 0.0787 0.5335 0.027 Uiso 1 1 calc R
C6A C 0.4428(16) 0.0979(4) 0.350(3) 0.0228(6) Uani 1 1 d U
H6A1 H 0.4906 0.1168 0.4083 0.027 Uiso 1 1 calc R
H6A2 H 0.4824 0.0768 0.3958 0.027 Uiso 1 1 calc R
I1B I 0.59633(11) 0.19622(4) 0.4142(2) 0.0244(4) Uani 1 1 d D
I2B I 0.43263(14) 0.19524(5) 0.6016(3) 0.0434(6) Uani 1 1 d .
I3B I 1.03685(11) 0.20342(5) -0.0349(2) 0.0251(4) Uani 1 1 d D
I4B I 1.19422(16) 0.20494(5) -0.2401(4) 0.0525(7) Uani 1 1 d .
N1B N 0.7414(10) 0.1972(5) 0.271(3) 0.0174(9) Uani 1 1 d D
N2B N 0.8928(10) 0.1999(5) 0.115(3) 0.0174(9) Uani 1 1 d D
C1B C 0.7959(12) 0.2294(4) 0.347(3) 0.0228(6) Uani 1 1 d U
H1B1 H 0.8222 0.2300 0.5076 0.027 Uiso 1 1 calc R
H1B2 H 0.7478 0.2485 0.2956 0.027 Uiso 1 1 calc R
C2B C 0.8923(13) 0.2315(4) 0.246(3) 0.0228(6) Uani 1 1 d U
H2B1 H 0.8841 0.2515 0.1504 0.027 Uiso 1 1 calc R
H2B2 H 0.9590 0.2336 0.3642 0.027 Uiso 1 1 calc R
C3B C 0.7980(12) 0.1981(4) -0.063(3) 0.0228(6) Uani 1 1 d U
H3B1 H 0.7985 0.1778 -0.1504 0.027 Uiso 1 1 calc R
H3B2 H 0.7923 0.2180 -0.1581 0.027 Uiso 1 1 calc R
C4B C 0.7030(13) 0.1970(4) 0.026(3) 0.0228(6) Uani 1 1 d U
H4B1 H 0.6575 0.2166 -0.0275 0.027 Uiso 1 1 calc R
H4B2 H 0.6618 0.1764 -0.0258 0.027 Uiso 1 1 calc R
C5B C 0.8066(12) 0.1689(4) 0.354(3) 0.0228(6) Uani 1 1 d U
H5B1 H 0.7670 0.1478 0.3113 0.027 Uiso 1 1 calc R
H5B2 H 0.8335 0.1698 0.5151 0.027 Uiso 1 1 calc R
C6B C 0.9009(13) 0.1708(4) 0.251(3) 0.0228(6) Uani 1 1 d U
H6B1 H 0.9679 0.1715 0.3703 0.027 Uiso 1 1 calc R
H6B2 H 0.9005 0.1503 0.1644 0.027 Uiso 1 1 calc R
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'
I I -0.4742 1.8119 '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
N1 I1 I2 178.1(7) . .
N2 I3 I4 174.1(6) . .
C4 N1 C4 111(2) . 2
C4 N1 C1 112.2(12) . .
C4 N1 C1 112.2(12) 2 .
C4 N1 I1 107.8(10) . .
C4 N1 I1 107.8(10) 2 .
C1 N1 I1 105.0(14) . .
C2 N2 C3 112.0(12) . .
C2 N2 C3 112.0(12) . 2
C3 N2 C3 106(2) . 2
C2 N2 I3 105.6(15) . .
C3 N2 I3 110.7(10) . .
C3 N2 I3 110.7(10) 2 .
N1 C1 C2 104.1(19) . .
N1 C1 H1A 110.9 . .
C2 C1 H1A 110.9 . .
N1 C1 H1B 110.9 . .
C2 C1 H1B 110.9 . .
H1A C1 H1B 109.0 . .
N2 C2 C1 111(2) . .
N2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 108.7(15) . .
N2 C3 H3A 110.0 . .
C4 C3 H3A 110.0 . .
N2 C3 H3B 110.0 . .
C4 C3 H3B 110.0 . .
H3A C3 H3B 108.3 . .
N1 C4 C3 107.6(15) . .
N1 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
N1 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
N1A I1A I2A 177.5(5) . .
N2A I3A I4A 178.5(5) . .
C4A N1A C1A 110.6(18) . .
C4A N1A C5A 107.8(15) . .
C1A N1A C5A 106.9(14) . .
C4A N1A I1A 112.5(11) . .
C1A N1A I1A 112.2(11) . .
C5A N1A I1A 106.5(11) . .
C6A N2A C3A 109.1(14) . .
C6A N2A C2A 104.1(14) . .
C3A N2A C2A 108.6(16) . .
C6A N2A I3A 111.0(13) . .
C3A N2A I3A 112.6(10) . .
C2A N2A I3A 111.1(10) . .
N1A C1A C2A 110.9(16) . .
N1A C1A H1A1 109.5 . .
C2A C1A H1A1 109.5 . .
N1A C1A H1A2 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 108.0 . .
C1A C2A N2A 110.1(16) . .
C1A C2A H2A1 109.6 . .
N2A C2A H2A1 109.6 . .
C1A C2A H2A2 109.6 . .
N2A C2A H2A2 109.6 . .
H2A1 C2A H2A2 108.2 . .
N2A C3A C4A 111.8(15) . .
N2A C3A H3A1 109.3 . .
C4A C3A H3A1 109.3 . .
N2A C3A H3A2 109.3 . .
C4A C3A H3A2 109.3 . .
H3A1 C3A H3A2 107.9 . .
N1A C4A C3A 110.1(16) . .
N1A C4A H4A1 109.6 . .
C3A C4A H4A1 109.6 . .
N1A C4A H4A2 109.6 . .
C3A C4A H4A2 109.6 . .
H4A1 C4A H4A2 108.2 . .
C6A C5A N1A 109.6(17) . .
C6A C5A H5A1 109.8 . .
N1A C5A H5A1 109.8 . .
C6A C5A H5A2 109.8 . .
N1A C5A H5A2 109.8 . .
H5A1 C5A H5A2 108.2 . .
N2A C6A C5A 113.4(17) . .
N2A C6A H6A1 108.9 . .
C5A C6A H6A1 108.9 . .
N2A C6A H6A2 108.9 . .
C5A C6A H6A2 108.9 . .
H6A1 C6A H6A2 107.7 . .
N1B I1B I2B 177.4(4) . .
N2B I3B I4B 175.4(4) . .
C5B N1B C1B 111.9(13) . .
C5B N1B C4B 111.3(14) . .
C1B N1B C4B 109.2(14) . .
C5B N1B I1B 108.6(10) . .
C1B N1B I1B 105.4(10) . .
C4B N1B I1B 110.3(9) . .
C3B N2B C6B 109.3(14) . .
C3B N2B C2B 109.4(14) . .
C6B N2B C2B 110.0(14) . .
C3B N2B I3B 107.9(10) . .
C6B N2B I3B 111.8(11) . .
C2B N2B I3B 108.4(10) . .
N1B C1B C2B 106.7(12) . .
N1B C1B H1B1 110.4 . .
C2B C1B H1B1 110.4 . .
N1B C1B H1B2 110.4 . .
C2B C1B H1B2 110.4 . .
H1B1 C1B H1B2 108.6 . .
N2B C2B C1B 108.7(12) . .
N2B C2B H2B1 109.9 . .
C1B C2B H2B1 109.9 . .
N2B C2B H2B2 109.9 . .
C1B C2B H2B2 109.9 . .
H2B1 C2B H2B2 108.3 . .
N2B C3B C4B 109.6(14) . .
N2B C3B H3B1 109.7 . .
C4B C3B H3B1 109.7 . .
N2B C3B H3B2 109.7 . .
C4B C3B H3B2 109.7 . .
H3B1 C3B H3B2 108.2 . .
N1B C4B C3B 109.4(12) . .
N1B C4B H4B1 109.8 . .
C3B C4B H4B1 109.8 . .
N1B C4B H4B2 109.8 . .
C3B C4B H4B2 109.8 . .
H4B1 C4B H4B2 108.2 . .
N1B C5B C6B 106.2(13) . .
N1B C5B H5B1 110.5 . .
C6B C5B H5B1 110.5 . .
N1B C5B H5B2 110.5 . .
C6B C5B H5B2 110.5 . .
H5B1 C5B H5B2 108.7 . .
N2B C6B C5B 111.7(13) . .
N2B C6B H6B1 109.3 . .
C5B C6B H6B1 109.3 . .
N2B C6B H6B2 109.3 . .
C5B C6B H6B2 109.3 . .
H6B1 C6B H6B2 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 N1 2.427(12) .
I1 I2 2.837(3) .
I3 N2 2.417(12) .
I3 I4 2.828(3) .
N1 C4 1.49(2) .
N1 C4 1.49(2) 2
N1 C1 1.57(4) .
N2 C2 1.42(4) .
N2 C3 1.58(2) .
N2 C3 1.58(2) 2
C1 C2 1.64(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.58(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
I1A N1A 2.422(10) .
I1A I2A 2.827(3) .
I4A I3A 2.835(3) .
I3A N2A 2.424(10) .
N1A C4A 1.39(2) .
N1A C1A 1.43(2) .
N1A C5A 1.55(3) .
N2A C6A 1.38(3) .
N2A C3A 1.47(2) .
N2A C2A 1.52(2) .
C1A C2A 1.49(3) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.51(3) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.46(3) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
I1B N1B 2.409(10) .
I1B I2B 2.827(2) .
I3B N2B 2.429(10) .
I3B I4B 2.829(3) .
N1B C5B 1.43(2) .
N1B C1B 1.48(2) .
N1B C4B 1.50(2) .
N2B C3B 1.44(2) .
N2B C6B 1.44(2) .
N2B C2B 1.52(2) .
C1B C2B 1.63(2) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.56(2) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.61(2) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
I2 I1 N1 C4 -60.1(14) . .
I2 I1 N1 C4 60.1(14) . 2
I2 I1 N1 C1 180.00(3) . .
I4 I3 N2 C2 0.000(5) . .
I4 I3 N2 C3 -121.4(13) . .
I4 I3 N2 C3 121.4(13) . 2
C4 N1 C1 C2 63.1(11) . .
C4 N1 C1 C2 -63.1(11) 2 .
I1 N1 C1 C2 180.000(2) . .
C3 N2 C2 C1 -59.4(12) . .
C3 N2 C2 C1 59.4(12) 2 .
I3 N2 C2 C1 180.0 . .
N1 C1 C2 N2 0.000(2) . .
C2 N2 C3 C4 61(2) . .
C3 N2 C3 C4 -62(2) 2 .
I3 N2 C3 C4 178.3(13) . .
C4 N1 C4 C3 64(2) 2 .
C1 N1 C4 C3 -62(2) . .
I1 N1 C4 C3 -177.7(13) . .
N2 C3 C4 N1 1(2) . .
I2A I1A N1A C4A -110(9) . .
I2A I1A N1A C1A 125(8) . .
I2A I1A N1A C5A 8(9) . .
I4A I3A N2A C6A -140(17) . .
I4A I3A N2A C3A -17(19) . .
I4A I3A N2A C2A 105(17) . .
C4A N1A C1A C2A 64(2) . .
C5A N1A C1A C2A -53(2) . .
I1A N1A C1A C2A -169.6(13) . .
N1A C1A C2A N2A -6(2) . .
C6A N2A C2A C1A 65.4(19) . .
C3A N2A C2A C1A -51(2) . .
I3A N2A C2A C1A -175.0(13) . .
C6A N2A C3A C4A -58(2) . .
C2A N2A C3A C4A 55(2) . .
I3A N2A C3A C4A 178.3(13) . .
C1A N1A C4A C3A -60(2) . .
C5A N1A C4A C3A 57(2) . .
I1A N1A C4A C3A 173.6(13) . .
N2A C3A C4A N1A -1(2) . .
C4A N1A C5A C6A -60.2(19) . .
C1A N1A C5A C6A 58.8(18) . .
I1A N1A C5A C6A 178.9(11) . .
C3A N2A C6A C5A 54.9(19) . .
C2A N2A C6A C5A -60.9(18) . .
I3A N2A C6A C5A 179.4(11) . .
N1A C5A C6A N2A 2(2) . .
I2B I1B N1B C5B 61(10) . .
I2B I1B N1B C1B -59(10) . .
I2B I1B N1B C4B -177(100) . .
I4B I3B N2B C3B -25(7) . .
I4B I3B N2B C6B 95(6) . .
I4B I3B N2B C2B -143(5) . .
C5B N1B C1B C2B 64.0(17) . .
C4B N1B C1B C2B -59.6(16) . .
I1B N1B C1B C2B -178.1(10) . .
C3B N2B C2B C1B 62.6(17) . .
C6B N2B C2B C1B -57.5(16) . .
I3B N2B C2B C1B 180.0(10) . .
N1B C1B C2B N2B -1.1(16) . .
C6B N2B C3B C4B 60.0(18) . .
C2B N2B C3B C4B -60.6(17) . .
I3B N2B C3B C4B -178.2(11) . .
C5B N1B C4B C3B -60.2(17) . .
C1B N1B C4B C3B 63.8(17) . .
I1B N1B C4B C3B 179.2(10) . .
N2B C3B C4B N1B -1.4(18) . .
C1B N1B C5B C6B -64.6(17) . .
C4B N1B C5B C6B 57.9(16) . .
I1B N1B C5B C6B 179.5(10) . .
C3B N2B C6B C5B -61.7(18) . .
C2B N2B C6B C5B 58.5(16) . .
I3B N2B C6B C5B 178.9(10) . .
N1B C5B C6B N2B 1.4(17) . .
