#------------------------------------------------------------------------------
#$Date: 2020-10-08 01:21:54 +0300 (Thu, 08 Oct 2020) $
#$Revision: 258233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003693.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_4003693
loop_
_publ_author_name
'Liu, Xitao'
'Xu, Zhiyun'
'Long, Peiqing'
'Yao, Yunpeng'
'Ji, Chengmin'
'Li, Lina'
'Sun, Zhihua'
'Hong, Maochun'
'Luo, Junhua'
_publ_section_title
;
 A Multiaxial Layered Halide Double Perovskite Ferroelectric with Multiple
 Ferroic Orders
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02966
_journal_year                    2020
_chemical_formula_moiety         '2(Ag0.5 Bi0.5 Br3.5 Cs0.5), 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Ag Bi Br7 Cs N2'
_chemical_formula_weight         1157.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7059(5)
_cell_length_b                   5.7059(5)
_cell_length_c                   40.293(6)
_cell_measurement_reflns_used    1106
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      26.703
_cell_measurement_theta_min      2.720
_cell_volume                     1311.8(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      400.15
_diffrn_detector                 'Bruker APEX3 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX3 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            3847
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    19.467
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.5099.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         522
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0918P)²+12.6715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                360
_reflns_number_total             522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02966_si_004.cif
_cod_data_source_block           x1_pl
_cod_database_code               4003693
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Ag1, Bi1}
3. Restrained distances
 C3-C2 = C3-C4 = C2-C1
 1.5 with sigma of 0.02
 C1-N1
 1.47 with sigma of 0.02
 N1-Br2
 3.35 with sigma of 0.02
 C1-C3
 2.3 with sigma of 0.04
 C4-C2
 2.3 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(Ag1) = Uanis(Bi1)
5. Others
 Fixed Sof: Bi1(0.0625) Ag1(0.0625) N1(0.125) H1A(0.125) H1B(0.125) H1C(0.125)
 C1(0.125) H1D(0.125) H1E(0.125) C2(0.125) H2A(0.125) H2B(0.125) C3(0.125)
 H3A(0.125) H3B(0.125) C4(0.125) H4A(0.125) H4B(0.125) H4C(0.125)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B)
6.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi -1.000000 0.000000 -0.92992(2) 0.06893(18) Uani 0.5 8 d S T P A 2
Br2 Br -1.500000 0.000000 -0.93245(3) 0.0934(4) Uani 1 4 d DS T P . .
Br1 Br -1.000000 0.000000 -1.000000 0.0935(7) Uani 1 16 d S T P . .
Br3 Br -1.000000 0.000000 -0.85963(6) 0.1591(10) Uani 1 8 d S T P . .
Cs1 Cs -1.500000 -0.500000 -1.000000 0.0842(4) Uani 1 16 d S T P A .
Ag1 Ag -1.000000 0.000000 -0.92992(2) 0.06893(18) Uani 0.5 8 d S T P A 1
N1 N -1.498(10) 0.4361(18) -0.87670(18) 0.1499(7) Uani 0.125 1 d D U . B -1
H1A H -1.642194 0.493852 -0.878601 0.180 Uiso 0.125 1 calc GR . . B -1
H1B H -1.481123 0.315109 -0.890436 0.180 Uiso 0.125 1 calc GR . . B -1
H1C H -1.394056 0.546634 -0.881829 0.180 Uiso 0.125 1 calc GR . . B -1
C1 C -1.459(4) 0.358(2) -0.84238(16) 0.1551(3) Uani 0.125 1 d D U . B -1
H1D H -1.354937 0.224300 -0.844564 0.186 Uiso 0.125 1 calc R . . B -1
H1E H -1.608958 0.293402 -0.835629 0.186 Uiso 0.125 1 calc R . . B -1
C2 C -1.372(3) 0.4834(17) -0.81206(19) 0.1562(3) Uani 0.125 1 d D U . B -1
H2A H -1.220498 0.556328 -0.815884 0.187 Uiso 0.125 1 calc R . . B -1
H2B H -1.482405 0.600628 -0.804432 0.187 Uiso 0.125 1 calc R . . B -1
C3 C -1.3540(18) 0.2817(19) -0.7883(2) 0.1568(3) Uani 0.125 1 d D U . B -1
H3A H -1.214288 0.291582 -0.774695 0.188 Uiso 0.125 1 calc R . . B -1
H3B H -1.357162 0.132100 -0.799746 0.188 Uiso 0.125 1 calc R . . B -1
C4 C -1.5726(18) 0.322(5) -0.7684(3) 0.1593(7) Uani 0.125 1 d D U . B -1
H4A H -1.547587 0.270368 -0.746006 0.239 Uiso 0.125 1 calc GR . . B -1
H4B H -1.699547 0.234414 -0.778018 0.239 Uiso 0.125 1 calc GR . . B -1
H4C H -1.610534 0.485507 -0.768503 0.239 Uiso 0.125 1 calc GR . . B -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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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
_geom_angle_publ_flag
Br2 Bi1 Br2 175.91(6) 2_465 2_475 ?
Br2 Bi1 Br2 89.927(2) 2_475 . ?
Br2 Bi1 Br2 89.927(2) 2_465 . ?
Br2 Bi1 Br2 89.927(2) 2_465 1_655 ?
Br2 Bi1 Br2 89.927(2) 2_475 1_655 ?
Br2 Bi1 Br2 175.91(6) 1_655 . ?
Br1 Bi1 Br2 87.95(3) . 1_655 ?
Br1 Bi1 Br2 87.95(3) . 2_475 ?
Br1 Bi1 Br2 87.95(3) . 2_465 ?
Br1 Bi1 Br2 87.95(3) . . ?
Br1 Bi1 Br3 180.0 . . ?
Br3 Bi1 Br2 92.05(3) . 2_475 ?
Br3 Bi1 Br2 92.05(3) . . ?
Br3 Bi1 Br2 92.05(3) . 2_465 ?
Br3 Bi1 Br2 92.05(3) . 1_655 ?
Bi1 Br2 Cs1 91.415(19) 1_455 . ?
Bi1 Br2 Cs1 91.413(19) . . ?
Cs1 Br2 Cs1 92.69(3) . 1_565 ?
Ag1 Br2 Bi1 175.90(6) . 1_455 ?
Ag1 Br2 Cs1 91.413(19) . . ?
Ag1 Br2 Cs1 91.413(19) . 1_565 ?
Bi1 Br1 Cs1 90.0 17_353 1_665 ?
Bi1 Br1 Cs1 90.0 17_353 . ?
Bi1 Br1 Cs1 90.0 . 1_665 ?
Bi1 Br1 Cs1 90.0 . . ?
Cs1 Br1 Cs1 180.0 1_665 . ?
Cs1 Br1 Cs1 180.0 1_655 1_565 ?
Cs1 Br1 Cs1 90.0 . 1_565 ?
Cs1 Br1 Cs1 90.0 1_665 1_655 ?
Cs1 Br1 Cs1 90.0 1_665 1_565 ?
Cs1 Br1 Cs1 90.0 . 1_655 ?
Ag1 Br1 Bi1 180.0 . 17_353 ?
Ag1 Br1 Cs1 90.0 . 1_565 ?
Ag1 Br1 Cs1 90.0 . . ?
Ag1 Br1 Cs1 90.0 . 1_665 ?
Ag1 Br1 Cs1 90.0 . 1_655 ?
Br2 Cs1 Br2 61.542(15) 18_433 17_253 ?
Br2 Cs1 Br2 118.458(15) 17_243 2_365 ?
Br2 Cs1 Br2 118.458(15) 2_465 17_253 ?
Br2 Cs1 Br2 61.542(15) 2_365 1_545 ?
Br2 Cs1 Br2 87.31(3) 17_243 1_545 ?
Br2 Cs1 Br2 118.457(15) . 18_333 ?
Br2 Cs1 Br2 118.458(15) 17_253 2_365 ?
Br2 Cs1 Br2 118.458(15) 18_333 1_545 ?
Br2 Cs1 Br2 61.543(15) . 2_465 ?
Br2 Cs1 Br2 87.31(3) 18_333 2_365 ?
Br2 Cs1 Br2 180.0 18_333 2_465 ?
Br2 Cs1 Br2 92.69(3) 17_243 17_253 ?
Br2 Cs1 Br2 180.0 17_253 1_545 ?
Br2 Cs1 Br2 61.543(15) . 2_365 ?
Br2 Cs1 Br2 61.542(15) 18_333 17_243 ?
Br2 Cs1 Br2 92.69(3) 2_465 2_365 ?
Br2 Cs1 Br2 118.458(15) 2_465 17_243 ?
Br2 Cs1 Br2 180.0 18_433 2_365 ?
Br2 Cs1 Br2 118.457(15) . 18_433 ?
Br2 Cs1 Br2 92.69(3) . 1_545 ?
Br2 Cs1 Br2 92.69(3) 18_333 18_433 ?
Br2 Cs1 Br2 61.542(15) 2_465 1_545 ?
Br2 Cs1 Br2 87.31(3) 2_465 18_433 ?
Br2 Cs1 Br2 118.458(15) 18_433 1_545 ?
Br2 Cs1 Br2 61.542(15) 17_243 18_433 ?
Br2 Cs1 Br2 180.00(2) . 17_243 ?
Br2 Cs1 Br2 87.31(3) . 17_253 ?
Br2 Cs1 Br2 61.542(15) 18_333 17_253 ?
Br2 Cs1 Br1 120.771(8) . 1_445 ?
Br2 Cs1 Br1 59.229(7) 18_333 1_455 ?
Br2 Cs1 Br1 120.771(7) 18_333 1_545 ?
Br2 Cs1 Br1 59.229(8) 18_333 1_445 ?
Br2 Cs1 Br1 59.229(8) 17_253 1_455 ?
Br2 Cs1 Br1 120.771(8) 2_465 1_445 ?
Br2 Cs1 Br1 120.771(8) 17_253 1_545 ?
Br2 Cs1 Br1 59.229(8) 17_243 1_445 ?
Br2 Cs1 Br1 120.771(8) 17_243 1_455 ?
Br2 Cs1 Br1 120.771(7) 18_433 1_445 ?
Br2 Cs1 Br1 120.771(8) 1_545 1_455 ?
Br2 Cs1 Br1 120.771(8) 17_253 1_445 ?
Br2 Cs1 Br1 59.229(7) 17_243 1_545 ?
Br2 Cs1 Br1 59.229(7) 2_365 1_445 ?
Br2 Cs1 Br1 59.229(8) 1_545 1_545 ?
Br2 Cs1 Br1 59.229(8) 1_545 1_445 ?
Br2 Cs1 Br1 120.771(7) 2_465 1_455 ?
Br2 Cs1 Br1 59.229(7) . . ?
Br2 Cs1 Br1 120.771(8) 18_433 1_455 ?
Br2 Cs1 Br1 59.229(8) 2_465 . ?
Br2 Cs1 Br1 59.229(7) 2_365 1_455 ?
Br2 Cs1 Br1 120.771(8) 17_243 . ?
Br2 Cs1 Br1 120.771(8) . 1_545 ?
Br2 Cs1 Br1 59.229(8) 18_433 . ?
Br2 Cs1 Br1 59.229(8) 2_465 1_545 ?
Br2 Cs1 Br1 59.229(7) 17_253 . ?
Br2 Cs1 Br1 59.229(8) 18_433 1_545 ?
Br2 Cs1 Br1 120.771(8) 2_365 . ?
Br2 Cs1 Br1 120.771(8) 2_365 1_545 ?
Br2 Cs1 Br1 120.771(7) 1_545 . ?
Br2 Cs1 Br1 59.229(7) . 1_455 ?
Br2 Cs1 Br1 120.771(8) 18_333 . ?
Br1 Cs1 Br1 180.0 1_445 . ?
Br1 Cs1 Br1 90.0 . 1_545 ?
Br1 Cs1 Br1 90.0 1_445 1_545 ?
Br1 Cs1 Br1 90.0 1_445 1_455 ?
Br1 Cs1 Br1 90.0 . 1_455 ?
Br1 Cs1 Br1 180.0 1_455 1_545 ?
Br2 Ag1 Br2 89.927(2) 2_475 . ?
Br2 Ag1 Br2 89.927(2) 2_465 . ?
Br2 Ag1 Br2 89.927(2) 2_475 1_655 ?
Br2 Ag1 Br2 175.91(6) 2_465 2_475 ?
Br2 Ag1 Br2 89.927(2) 2_465 1_655 ?
Br2 Ag1 Br2 175.91(6) 1_655 . ?
Br1 Ag1 Br2 87.95(3) . . ?
Br1 Ag1 Br2 87.95(3) . 1_655 ?
Br1 Ag1 Br2 87.95(3) . 2_465 ?
Br1 Ag1 Br2 87.95(3) . 2_475 ?
Br1 Ag1 Br3 180.0 . . ?
Br3 Ag1 Br2 92.05(3) . . ?
Br3 Ag1 Br2 92.05(3) . 1_655 ?
Br3 Ag1 Br2 92.05(3) . 2_465 ?
Br3 Ag1 Br2 92.05(3) . 2_475 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 104.2 . . ?
N1 C1 H1E 104.2 . . ?
N1 C1 C2 132.1(14) . . ?
H1D C1 H1E 105.5 . . ?
C2 C1 H1D 104.2 . . ?
C2 C1 H1E 104.2 . . ?
C1 C2 H2A 111.8 . . ?
C1 C2 H2B 111.8 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 C1 100.1(8) . . ?
C3 C2 H2A 111.8 . . ?
C3 C2 H2B 111.8 . . ?
C2 C3 H3A 111.8 . . ?
C2 C3 H3B 111.8 . . ?
C2 C3 C4 99.7(12) . . ?
H3A C3 H3B 109.6 . . ?
C4 C3 H3A 111.8 . . ?
C4 C3 H3B 111.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br2 2.8548(3) 2_465 ?
Bi1 Br2 2.8548(3) . ?
Bi1 Br2 2.8548(3) 1_655 ?
Bi1 Br2 2.8548(3) 2_475 ?
Bi1 Br1 2.8239(8) . ?
Bi1 Br3 2.832(2) . ?
Br2 Cs1 3.9431(9) . ?
Br2 Cs1 3.9431(9) 1_565 ?
Br2 Ag1 2.8548(3) . ?
Br1 Cs1 4.0347(4) 1_665 ?
Br1 Cs1 4.0347(4) 1_565 ?
Br1 Cs1 4.0347(4) . ?
Br1 Cs1 4.0347(4) 1_655 ?
Br1 Ag1 2.8239(8) . ?
Br3 Ag1 2.832(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.470(12) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.501(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(13) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -174(3) . . . . ?
C1 C2 C3 C4 -102.0(14) . . . . ?
