#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:50:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179515 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341246.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_4341246
loop_
_publ_author_name
'Liao, Wei-Qiang'
'Ye, Heng-Yun'
'Fu, Da-Wei'
'Li, Peng-Fei'
'Chen, Li-Zhuang'
'Zhang, Yi'
_publ_section_title
;
 Temperature-Triggered Reversible Dielectric and Nonlinear Optical Switch
 Based on the One-Dimensional Organic-Inorganic Hybrid Phase Transition
 Compound [C6H11NH3]2CdCl4.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11146
_journal_page_last               11151
_journal_paper_doi               10.1021/ic501749c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cd Cl4, 2(C6 H14 N)'
_chemical_formula_sum            'C12 H28 Cd Cl4 N2'
_chemical_formula_weight         454.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 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            2
_cell_length_a                   28.5482(16)
_cell_length_b                   6.103(4)
_cell_length_c                   5.512(3)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     960.4(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1743
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.1068
_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)+(0.1724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.3083
_reflns_number_gt                463
_reflns_number_total             1117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501749c_si_004.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 4341244--4341246.cif.
;
_cod_database_code               4341246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cd1 Cd 0.5000 0.5000 -1.0000 0.0980(9) Uani 1 4 d S
Cl3 Cl 0.5000 0.5000 -0.5000 0.163(4) Uani 1 4 d S
Cl2 Cl 0.5000 0.0834(18) -1.0000 0.137(5) Uani 0.50 2 d SP
Cl1 Cl 0.4171(3) 0.619(2) -0.971(5) 0.135(5) Uani 0.50 1 d P
N1 N 0.4309(7) 1.0000 -0.5000 0.204(5) Uani 1 2 d SU
H1B H 0.4372 1.1171 -0.5939 0.306 Uiso 0.50 1 d PR
H1C H 0.4462 1.0135 -0.3577 0.306 Uiso 0.50 1 d PR
H1D H 0.4406 0.8774 -0.5758 0.306 Uiso 0.50 1 d PR
C1 C 0.3811(9) 1.0000 -0.5000 0.204(5) Uani 1 2 d SDU
H1A H 0.3803 0.8952 -0.6477 0.245 Uiso 0.50 1 d PR
C2 C 0.3679(18) 0.785(10) -0.329(13) 0.204(5) Uani 0.50 1 d PDU
H2A H 0.3575 0.8447 -0.1771 0.245 Uiso 0.50 1 d PR
H2B H 0.3937 0.6890 -0.2954 0.245 Uiso 0.50 1 d PR
C3 C 0.3194(12) 0.652(10) -0.405(14) 0.204(5) Uani 0.50 1 d PDU
H3A H 0.3082 0.5421 -0.2947 0.245 Uiso 0.50 1 d PR
H3B H 0.3274 0.5873 -0.5578 0.245 Uiso 0.50 1 d PR
C4 C 0.2808(15) 0.855(9) -0.416(16) 0.204(5) Uani 0.50 1 d PDU
H4A H 0.2745 0.9061 -0.2544 0.245 Uiso 0.50 1 d PR
H4B H 0.2519 0.7952 -0.4759 0.245 Uiso 0.50 1 d PR
C5 C 0.2941(12) 1.059(11) -0.601(14) 0.204(5) Uani 0.50 1 d PDU
H5A H 0.2724 1.1709 -0.5525 0.245 Uiso 0.50 1 d PR
H5B H 0.2871 1.0236 -0.7673 0.245 Uiso 0.50 1 d PR
C6 C 0.3471(12) 1.113(14) -0.711(12) 0.204(5) Uani 0.50 1 d PDU
H6A H 0.3578 1.1444 -0.8721 0.245 Uiso 0.50 1 d PR
H6B H 0.3470 1.2462 -0.6190 0.245 Uiso 0.50 1 d PR
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'
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'
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
Cl1 Cd1 Cl1 172.7(12) 4_563 3_653
Cl1 Cd1 Cl1 146.0(6) 4_563 2_665
Cl1 Cd1 Cl1 34.9(5) 3_653 2_665
Cl1 Cd1 Cl1 34.9(5) 4_563 .
Cl1 Cd1 Cl1 146.0(6) 3_653 .
Cl1 Cd1 Cl1 172.7(12) 2_665 .
Cl1 Cd1 Cl2 73.0(3) 4_563 .
Cl1 Cd1 Cl2 107.0(3) 3_653 .
Cl1 Cd1 Cl2 73.0(3) 2_665 .
Cl1 Cd1 Cl2 107.0(3) . .
Cl1 Cd1 Cl2 107.0(3) 4_563 2_665
Cl1 Cd1 Cl2 73.0(3) 3_653 2_665
Cl1 Cd1 Cl2 107.0(3) 2_665 2_665
Cl1 Cd1 Cl2 73.0(3) . 2_665
Cl2 Cd1 Cl2 180.0 . 2_665
Cl1 Cd1 Cl3 93.7(6) 4_563 .
Cl1 Cd1 Cl3 93.7(6) 3_653 .
Cl1 Cd1 Cl3 86.3(6) 2_665 .
Cl1 Cd1 Cl3 86.3(6) . .
Cl2 Cd1 Cl3 90.0 . .
Cl2 Cd1 Cl3 90.0 2_665 .
Cl1 Cd1 Cl3 86.3(6) 4_563 1_554
Cl1 Cd1 Cl3 86.3(6) 3_653 1_554
Cl1 Cd1 Cl3 93.7(6) 2_665 1_554
Cl1 Cd1 Cl3 93.7(6) . 1_554
Cl2 Cd1 Cl3 90.0 . 1_554
Cl2 Cd1 Cl3 90.0 2_665 1_554
Cl3 Cd1 Cl3 180.0 . 1_554
Cd1 Cl3 Cd1 180.0 1_556 .
Cl2 Cl2 Cd1 180.000(2) 2_655 .
Cl1 Cl1 Cd1 72.6(3) 4_563 .
C1 N1 H1B 101.4 . .
C1 N1 H1C 118.8 . .
H1B N1 H1C 109.5 . .
C1 N1 H1D 107.8 . .
H1B N1 H1D 109.5 . .
H1C N1 H1D 109.5 . .
N1 C1 C2 103(2) . .
N1 C1 C2 103(2) . 4_574
C2 C1 C2 154(4) . 4_574
N1 C1 C6 125.7(17) . .
C2 C1 C6 126(3) . .
C2 C1 C6 31(3) 4_574 .
N1 C1 C6 125.7(17) . 4_574
C2 C1 C6 31(3) . 4_574
C2 C1 C6 126(3) 4_574 4_574
C6 C1 C6 109(3) . 4_574
N1 C1 H1A 91.3 . .
C2 C1 H1A 87.3 . .
C2 C1 H1A 92.1 4_574 .
C6 C1 H1A 72.1 . .
C6 C1 H1A 106.3 4_574 .
C6 C2 C1 75(2) 4_574 .
C6 C2 C3 81(6) 4_574 .
C1 C2 C3 116(4) . .
C6 C2 H2A 46.5 4_574 .
C1 C2 H2A 105.5 . .
C3 C2 H2A 98.5 . .
C6 C2 H2B 153.3 4_574 .
C1 C2 H2B 114.8 . .
C3 C2 H2B 112.9 . .
H2A C2 H2B 107.4 . .
C2 C3 C4 101(4) . .
C2 C3 C6 30(3) . 4_574
C4 C3 C6 73(3) . 4_574
C2 C3 C5 82(3) . 4_574
C4 C3 C5 20(2) . 4_574
C6 C3 C5 54(3) 4_574 4_574
C2 C3 H3A 117.6 . .
C4 C3 H3A 108.9 . .
C6 C3 H3A 119.5 4_574 .
C5 C3 H3A 120.7 4_574 .
C2 C3 H3B 103.0 . .
C4 C3 H3B 115.7 . .
C6 C3 H3B 123.3 4_574 .
C5 C3 H3B 119.2 4_574 .
H3A C3 H3B 110.2 . .
C5 C4 C5 50(10) 4_574 .
C5 C4 C3 102(7) 4_574 .
C5 C4 C3 116(4) . .
C5 C4 C4 50(7) 4_574 4_574
C5 C4 C4 18(3) . 4_574
C3 C4 C4 133(4) . 4_574
C5 C4 C6 48(6) 4_574 4_574
C5 C4 C6 86(3) . 4_574
C3 C4 C6 56(4) . 4_574
C4 C4 C6 94(3) 4_574 4_574
C5 C4 H4A 73.3 4_574 .
C5 C4 H4A 111.8 . .
C3 C4 H4A 109.4 . .
C4 C4 H4A 98.2 4_574 .
C6 C4 H4A 79.8 4_574 .
C5 C4 H4B 148.4 4_574 .
C5 C4 H4B 105.6 . .
C3 C4 H4B 107.4 . .
C4 C4 H4B 100.2 4_574 .
C6 C4 H4B 163.2 4_574 .
H4A C4 H4B 106.4 . .
C4 C5 C5 108(10) 4_574 4_574
C4 C5 C4 112(9) 4_574 .
C5 C5 C4 22(5) 4_574 .
C4 C5 C6 115(8) 4_574 .
C5 C5 C6 114(2) 4_574 .
C4 C5 C6 126(3) . .
C4 C5 C3 58(7) 4_574 4_574
C5 C5 C3 119(8) 4_574 4_574
C4 C5 C3 140(6) . 4_574
C6 C5 C3 59(4) . 4_574
C4 C5 H5A 10.1 4_574 .
C5 C5 H5A 98.6 4_574 .
C4 C5 H5A 102.4 . .
C6 C5 H5A 123.1 . .
C3 C5 H5A 65.2 4_574 .
C4 C5 H5B 101.4 4_574 .
C5 C5 H5B 133.0 4_574 .
C4 C5 H5B 112.0 . .
C6 C5 H5B 83.4 . .
C3 C5 H5B 107.5 4_574 .
H5A C5 H5B 107.1 . .
C2 C6 C1 74(2) 4_574 .
C2 C6 C5 131(9) 4_574 .
C1 C6 C5 101(3) . .
C2 C6 C3 69(6) 4_574 4_574
C1 C6 C3 110(5) . 4_574
C5 C6 C3 68(4) . 4_574
C2 C6 C4 118(8) 4_574 4_574
C1 C6 C4 110(4) . 4_574
C5 C6 C4 17(3) . 4_574
C3 C6 C4 51.4(19) 4_574 4_574
C2 C6 H6A 82.8 4_574 .
C1 C6 H6A 123.1 . .
C5 C6 H6A 131.7 . .
C3 C6 H6A 108.2 4_574 .
C4 C6 H6A 126.6 4_574 .
C2 C6 H6B 43.5 4_574 .
C1 C6 H6B 89.1 . .
C5 C6 H6B 88.5 . .
C3 C6 H6B 27.6 4_574 .
C4 C6 H6B 74.5 4_574 .
H6A C6 H6B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.480(9) 4_563
Cd1 Cl1 2.480(9) 3_653
Cd1 Cl1 2.480(9) 2_665
Cd1 Cl1 2.480(9) .
Cd1 Cl2 2.543(11) .
Cd1 Cl2 2.543(11) 2_665
Cd1 Cl3 2.7559(16) .
Cd1 Cl3 2.7559(16) 1_554
Cl3 Cd1 2.7559(16) 1_556
Cl2 Cl2 1.02(2) 2_655
Cl1 Cl1 1.49(2) 4_563
N1 C1 1.42(3) .
N1 H1B 0.9000 .
N1 H1C 0.9000 .
N1 H1D 0.9001 .
C1 C2 1.66(3) .
C1 C2 1.66(3) 4_574
C1 C6 1.66(3) .
C1 C6 1.66(3) 4_574
C1 H1A 1.0357 .
C2 C6 0.89(9) 4_574
C2 C3 1.66(3) .
C2 H2A 0.9599 .
C2 H2B 0.9601 .
C3 C4 1.66(3) .
C3 C6 1.76(11) 4_574
C3 C5 1.91(10) 4_574
C3 H3A 0.9599 .
C3 H3B 0.9601 .
C4 C5 0.66(10) 4_574
C4 C5 1.65(3) .
C4 C4 2.00(10) 4_574
C4 C6 2.03(7) 4_574
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C5 C4 0.66(10) 4_574
C5 C5 1.33(12) 4_574
C5 C6 1.66(3) .
C5 C3 1.91(10) 4_574
C5 H5A 0.9601 .
C5 H5B 0.9600 .
C6 C2 0.89(9) 4_574
C6 C3 1.76(11) 4_574
C6 C4 2.03(7) 4_574
C6 H6A 0.9600 .
C6 H6B 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl2 0.90 2.88 3.427(12) 120.9 1_565
N1 H1B Cl1 0.90 2.94 3.75(2) 149.8 4_573
N1 H1B Cl3 0.90 2.99 3.633(11) 129.7 1_565
N1 H1C Cl2 0.90 2.54 3.427(12) 170.1 1_566
N1 H1C Cl2 0.90 2.57 3.427(12) 159.4 2_666
N1 H1D Cl1 0.90 2.77 3.509(19) 139.9 .
N1 H1D Cl3 0.90 2.89 3.633(11) 140.7 .
N1 H1D Cl2 0.90 2.90 3.427(12) 119.0 2_665
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
Cl1 Cd1 Cl3 Cd1 -107.1(3) 4_563 1_556
Cl1 Cd1 Cl3 Cd1 72.9(3) 3_653 1_556
Cl1 Cd1 Cl3 Cd1 107.1(3) 2_665 1_556
Cl1 Cd1 Cl3 Cd1 -72.9(3) . 1_556
Cl2 Cd1 Cl3 Cd1 180.0 . 1_556
Cl2 Cd1 Cl3 Cd1 0.0 2_665 1_556
Cl3 Cd1 Cl3 Cd1 0.0 1_554 1_556
Cl1 Cd1 Cl2 Cl2 0(100) 4_563 2_655
Cl1 Cd1 Cl2 Cl2 0(100) 3_653 2_655
Cl1 Cd1 Cl2 Cl2 0(100) 2_665 2_655
Cl1 Cd1 Cl2 Cl2 0(100) . 2_655
Cl2 Cd1 Cl2 Cl2 0.0 2_665 2_655
Cl3 Cd1 Cl2 Cl2 0(100) . 2_655
Cl3 Cd1 Cl2 Cl2 0(100) 1_554 2_655
Cl1 Cd1 Cl1 Cl1 167(2) 3_653 4_563
Cl1 Cd1 Cl1 Cl1 -102(2) 2_665 4_563
Cl2 Cd1 Cl1 Cl1 -13(2) . 4_563
Cl2 Cd1 Cl1 Cl1 167(2) 2_665 4_563
Cl3 Cd1 Cl1 Cl1 -101.7(19) . 4_563
Cl3 Cd1 Cl1 Cl1 78.3(19) 1_554 4_563
N1 C1 C2 C6 141(5) . 4_574
C2 C1 C2 C6 -39(5) 4_574 4_574
C6 C1 C2 C6 -63(10) . 4_574
N1 C1 C2 C3 -147(5) . .
C2 C1 C2 C3 33(5) 4_574 .
C6 C1 C2 C3 9(8) . .
C6 C1 C2 C3 72(7) 4_574 .
C6 C2 C3 C4 17(6) 4_574 .
C1 C2 C3 C4 -52(8) . .
C1 C2 C3 C6 -68(4) . 4_574
C6 C2 C3 C5 18(4) 4_574 4_574
C1 C2 C3 C5 -50(6) . 4_574
C2 C3 C4 C5 5(15) . 4_574
C6 C3 C4 C5 14(13) 4_574 4_574
C2 C3 C4 C5 56(7) . .
C6 C3 C4 C5 65(6) 4_574 .
C5 C3 C4 C5 51(13) 4_574 .
C2 C3 C4 C4 51(12) . 4_574
C6 C3 C4 C4 60(10) 4_574 4_574
C5 C3 C4 C4 46(8) 4_574 4_574
C2 C3 C4 C6 -9(3) . 4_574
C5 C3 C4 C6 -14(13) 4_574 4_574
C5 C4 C5 C4 -83(22) 4_574 4_574
C3 C4 C5 C4 -167(14) . 4_574
C6 C4 C5 C4 -118(14) 4_574 4_574
C3 C4 C5 C5 -84(11) . 4_574
C4 C4 C5 C5 83(22) 4_574 4_574
C6 C4 C5 C5 -35(10) 4_574 4_574
C5 C4 C5 C6 66(8) 4_574 .
C3 C4 C5 C6 -19(9) . .
C4 C4 C5 C6 149(16) 4_574 .
C6 C4 C5 C6 30(8) 4_574 .
C5 C4 C5 C3 -16(12) 4_574 4_574
C3 C4 C5 C3 -100(7) . 4_574
C4 C4 C5 C3 67(12) 4_574 4_574
C6 C4 C5 C3 -52(6) 4_574 4_574
N1 C1 C6 C2 -49(7) . 4_574
C2 C1 C6 C2 160(3) . 4_574
C6 C1 C6 C2 131(7) 4_574 4_574
N1 C1 C6 C5 -179(3) . .
C2 C1 C6 C5 30(8) . .
C2 C1 C6 C5 -130(9) 4_574 .
C6 C1 C6 C5 1(3) 4_574 .
N1 C1 C6 C3 -109(3) . 4_574
C2 C1 C6 C3 100(5) . 4_574
C2 C1 C6 C3 -60(6) 4_574 4_574
C6 C1 C6 C3 71(3) 4_574 4_574
N1 C1 C6 C4 -164(3) . 4_574
C2 C1 C6 C4 45(7) . 4_574
C2 C1 C6 C4 -115(9) 4_574 4_574
C6 C1 C6 C4 16(3) 4_574 4_574
C4 C5 C6 C2 44(16) 4_574 4_574
C5 C5 C6 C2 -82(10) 4_574 4_574
C4 C5 C6 C2 -104(8) . 4_574
C3 C5 C6 C2 29(5) 4_574 4_574
C4 C5 C6 C1 123(14) 4_574 .
C5 C5 C6 C1 -3(11) 4_574 .
C4 C5 C6 C1 -25(9) . .
C3 C5 C6 C1 107(6) 4_574 .
C4 C5 C6 C3 16(14) 4_574 4_574
C5 C5 C6 C3 -110(10) 4_574 4_574
C4 C5 C6 C3 -132(7) . 4_574
C5 C5 C6 C4 -126(22) 4_574 4_574
C4 C5 C6 C4 -148(17) . 4_574
C3 C5 C6 C4 -16(14) 4_574 4_574
