#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:14:48 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003362.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_4003362
loop_
_publ_author_name
'Zhang, Weichuan'
'Liu, Xitao'
'Li, Lina'
'Sun, Zhihua'
'Han, Shiguo'
'Wu, Zhenyue'
'Luo, Junhua'
_publ_section_title
;
 Triiodide-Induced Band-Edge Reconstruction of a Lead-Free
 Perovskite-Derivative Hybrid for Strong Light Absorption
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4081
_journal_paper_doi               10.1021/acs.chemmater.8b01200
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'Bi2 I9, 1.5(C12 H28 N2)'
_chemical_formula_sum            'C18 H42 Bi2 I9 N3'
_chemical_formula_weight         1860.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1506(6)
_cell_length_b                   8.6004(2)
_cell_length_c                   16.1217(4)
_cell_measurement_reflns_used    4466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.9600
_cell_measurement_theta_min      3.9990
_cell_volume                     4180.47(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -122.00   6.00   1.00    2.75    --  -40.15 -19.00 -60.00  128
  2  ω     32.00 134.00   1.00   11.03    --  106.29 -45.00  60.00  102
  3  ω     94.00 178.00   1.00   11.03    --  106.29 125.00  90.00   84
  4  ω     31.00 122.00   1.00   11.03    --  106.29-125.00-120.00   91
  5  ω    -70.00 -33.00   1.00    2.75    --  -40.15  57.00  90.00   37
  6  ω   -122.00   6.00   1.00    2.75    --  -40.15 -19.00  90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169213000
_diffrn_orient_matrix_UB_12      -0.0600578000
_diffrn_orient_matrix_UB_13      0.0842792000
_diffrn_orient_matrix_UB_21      -0.0462527000
_diffrn_orient_matrix_UB_22      0.0266148000
_diffrn_orient_matrix_UB_23      0.0379608000
_diffrn_orient_matrix_UB_31      -0.0135437000
_diffrn_orient_matrix_UB_32      -0.1666256000
_diffrn_orient_matrix_UB_33      -0.0244225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.382
_diffrn_reflns_theta_min         4.015
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    68.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0448
_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)+(0.0476P)²+11.7450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3333
_reflns_number_total             4379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm8b01200_si_002.cif
_cod_data_source_block           WeiChuanZhang-23-(C6H13N)3Bi2I9
_cod_database_code               4003362
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Bi I C N H'
_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.
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C3-N1 = N1-C4 = C4-C5 = C5-C1
 1.5 with sigma of 0.01
 C7-C8 = C8-C9 = C9-N3 = N3-C10 = C10-C11 = C11-C7
 1.5 with sigma of 0.01
 C13-C14 = C14-C15 = C15-N2 = N2-C16 = C16-C17 = C17-C13
 1.5 with sigma of 0.01
 C1-C6
 1.5 with sigma of 0.01
 C7-C12
 1.5 with sigma of 0.01
 C13-C18
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C11, C4, C13, C1, C8, C16, C18, C2, C6, C5, C12, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C11 \\sim C4 \\sim C13 \\sim C1 \\sim C8 \\sim C16 \\sim C18 \\sim C2 \\sim C6
\\sim C5 \\sim C12 \\sim N3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H15A(0.5) H15B(0.5) H2C(0.5) H2D(0.5) H3C(0.5)
 H3D(0.5) H9A(0.5) H9B(0.5) H11A(0.5) H11B(0.5) H4A(0.5) H4B(0.5) H13(0.5)
 H1(0.5) H8A(0.5) H8B(0.5) H3A(0.5) H3B(0.5) H14A(0.5) H14B(0.5) H16A(0.5)
 H16B(0.5) H17A(0.5) H17B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H2A(0.5) H2B(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) H5A(0.5) H5B(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 H10A(0.5) H10B(0.5) H7(0.5)
6.a Riding coordinates:
 C12(H12A,H12B,H12C)
6.b Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C7(H7)
6.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C15(H15A,H15B), N2(H2C,H2D), N3(H3C,H3D), C9(H9A,H9B), C11(H11A,
 H11B), C4(H4A,H4B), C8(H8A,H8B), C3(H3A,H3B), C14(H14A,H14B), C16(H16A,H16B),
 C17(H17A,H17B), C2(H2A,H2B), C5(H5A,H5B), C10(H10A,H10B)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.319
_oxdiff_exptl_absorpt_empirical_full_min 0.602
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.59440(2) 0.7500 0.79144(4) 0.06276(17) Uani 1 2 d S T P
Bi2 Bi 0.71465(2) 0.7500 0.66429(4) 0.06348(18) Uani 1 2 d S T P
I1 I 0.61450(3) 0.7500 0.59221(6) 0.0710(3) Uani 1 2 d S T P
I2 I 0.67377(3) 0.48986(10) 0.78641(6) 0.0810(2) Uani 1 1 d . . .
I3 I 0.79405(4) 0.7500 0.77221(8) 0.0901(4) Uani 1 2 d S T P
I4 I 0.52988(3) 0.49698(11) 0.77566(6) 0.0880(3) Uani 1 1 d . . .
I5 I 0.74481(3) 0.50385(11) 0.54949(6) 0.0964(3) Uani 1 1 d . . .
I6 I 0.59221(5) 0.7500 0.97415(7) 0.0970(4) Uani 1 2 d S T P
N1 N 0.4074(5) 0.7500 1.0697(9) 0.118(7) Uani 1 2 d DS T P
H1A H 0.4066 0.6670 1.1026 0.142 Uiso 0.5 1 calc R . .
H1B H 0.4066 0.8330 1.1026 0.142 Uiso 0.5 1 calc R . .
C15 C 0.7110(6) 0.7500 0.3267(10) 0.107(7) Uani 1 2 d DS T P
H15A H 0.7266 0.8406 0.3476 0.128 Uiso 0.5 1 calc R . .
H15B H 0.7266 0.6594 0.3476 0.128 Uiso 0.5 1 calc R . .
N2 N 0.7157(6) 0.7500 0.2351(10) 0.142(9) Uani 1 2 d DS T P
H2C H 0.7316 0.8332 0.2213 0.171 Uiso 0.5 1 calc R . .
H2D H 0.7316 0.6668 0.2213 0.171 Uiso 0.5 1 calc R . .
N3 N 0.3593(6) 0.7500 0.4253(9) 0.171(12) Uani 1 2 d DS TU P
H3C H 0.3442 0.6672 0.4079 0.205 Uiso 0.5 1 calc R . .
H3D H 0.3442 0.8328 0.4079 0.205 Uiso 0.5 1 calc R . .
C9 C 0.4009(5) 0.7500 0.3779(12) 0.119(9) Uani 1 2 d DS T P
H9A H 0.4009 0.8408 0.3422 0.142 Uiso 0.5 1 calc R . .
H9B H 0.4009 0.6592 0.3422 0.142 Uiso 0.5 1 calc R . .
C11 C 0.3985(6) 0.7500 0.5614(13) 0.21(2) Uani 1 2 d DS TU P
H11A H 0.3983 0.8404 0.5974 0.250 Uiso 0.5 1 calc R . .
H11B H 0.3983 0.6596 0.5974 0.250 Uiso 0.5 1 calc R . .
C4 C 0.4514(5) 0.7500 1.0282(11) 0.143(9) Uani 1 2 d DS TU P
H4A H 0.4673 0.8405 1.0484 0.171 Uiso 0.5 1 calc R . .
H4B H 0.4673 0.6595 1.0484 0.171 Uiso 0.5 1 calc R . .
C13 C 0.6274(6) 0.7500 0.3084(9) 0.127(10) Uani 1 2 d DS TU P
H13 H 0.6274 0.6361 0.3084 0.152 Uiso 0.5 1 calc R . .
C1 C 0.4130(5) 0.7500 0.8913(10) 0.166(9) Uani 1 2 d DS TU P
H1 H 0.4130 0.8639 0.8913 0.199 Uiso 0.5 1 calc R . .
C8 C 0.4427(6) 0.7500 0.4264(10) 0.127(9) Uani 1 2 d DS TU P
H8A H 0.4595 0.8406 0.4092 0.152 Uiso 0.5 1 calc R . .
H8B H 0.4595 0.6594 0.4092 0.152 Uiso 0.5 1 calc R . .
C3 C 0.3654(6) 0.7500 1.0217(10) 0.133(10) Uani 1 2 d DS T P
H3A H 0.3485 0.6592 1.0382 0.160 Uiso 0.5 1 calc R . .
H3B H 0.3485 0.8408 1.0382 0.160 Uiso 0.5 1 calc R . .
C14 C 0.6661(5) 0.7500 0.3648(12) 0.162(14) Uani 1 2 d DS T P
H14A H 0.6639 0.6592 0.4003 0.195 Uiso 0.5 1 calc R . .
H14B H 0.6639 0.8408 0.4003 0.195 Uiso 0.5 1 calc R . .
C16 C 0.6753(7) 0.7500 0.1827(14) 0.199(19) Uani 1 2 d DS TU P
H16A H 0.6775 0.6597 0.1470 0.239 Uiso 0.5 1 calc R . .
H16B H 0.6775 0.8403 0.1470 0.239 Uiso 0.5 1 calc R . .
C17 C 0.6295(8) 0.7500 0.2165(10) 0.162(13) Uani 1 2 d DS T P
H17A H 0.6140 0.8410 0.1959 0.195 Uiso 0.5 1 calc R . .
H17B H 0.6140 0.6590 0.1959 0.195 Uiso 0.5 1 calc R . .
C18 C 0.5810(6) 0.7500 0.3398(17) 0.183(14) Uani 1 2 d DS TU P
H18A H 0.5712 0.6448 0.3474 0.275 Uiso 0.5 1 calc GR . .
H18B H 0.5621 0.8012 0.3004 0.275 Uiso 0.5 1 calc GR . .
H18C H 0.5798 0.8040 0.3918 0.275 Uiso 0.5 1 calc GR . .
C2 C 0.3685(6) 0.7500 0.9305(10) 0.173(11) Uani 1 2 d DS TU P
H2A H 0.3527 0.8407 0.9104 0.208 Uiso 0.5 1 calc R . .
H2B H 0.3527 0.6593 0.9104 0.208 Uiso 0.5 1 calc R . .
C6 C 0.4147(9) 0.7500 0.7994(11) 0.239(19) Uani 1 2 d DS TU P
H6A H 0.4238 0.8507 0.7801 0.358 Uiso 0.5 1 calc GR . .
H6B H 0.3859 0.7261 0.7777 0.358 Uiso 0.5 1 calc GR . .
H6C H 0.4356 0.6732 0.7809 0.358 Uiso 0.5 1 calc GR . .
C5 C 0.4556(6) 0.7500 0.9372(11) 0.168(9) Uani 1 2 d DS TU P
H5A H 0.4725 0.6590 0.9207 0.201 Uiso 0.5 1 calc R . .
H5B H 0.4725 0.8410 0.9207 0.201 Uiso 0.5 1 calc R . .
C12 C 0.4839(8) 0.7500 0.5665(17) 0.25(2) Uani 1 2 d DS TU P
H12A H 0.4793 0.7926 0.6208 0.369 Uiso 0.5 1 d R . .
H12B H 0.5052 0.8120 0.5371 0.369 Uiso 0.5 1 d R . .
H12C H 0.4947 0.6454 0.5712 0.369 Uiso 0.5 1 d R . .
C10 C 0.3554(7) 0.7500 0.5168(10) 0.148(12) Uani 1 2 d DS T P
H10A H 0.3386 0.6590 0.5336 0.177 Uiso 0.5 1 calc R . .
H10B H 0.3386 0.8410 0.5336 0.177 Uiso 0.5 1 calc R . .
C7 C 0.4417(6) 0.7500 0.5187(10) 0.119(8) Uiso 1 2 d DS T P
H7 H 0.4417 0.8639 0.5187 0.143 Uiso 0.5 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 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
I1 Bi1 I2 80.81(2) . 8_575
I1 Bi1 I2 80.81(2) . .
I2 Bi1 I2 86.12(3) 8_575 .
I4 Bi1 I1 92.17(3) . .
I4 Bi1 I1 92.17(3) 8_575 .
I4 Bi1 I2 88.61(3) . .
I4 Bi1 I2 171.80(3) . 8_575
I4 Bi1 I2 88.61(3) 8_575 8_575
I4 Bi1 I2 171.80(3) 8_575 .
I4 Bi1 I4 95.92(4) . 8_575
I4 Bi1 I6 94.12(3) . .
I4 Bi1 I6 94.12(3) 8_575 .
I6 Bi1 I1 170.60(4) . .
I6 Bi1 I2 92.36(3) . 8_575
I6 Bi1 I2 92.36(3) . .
I2 Bi2 I1 82.10(2) 8_575 .
I2 Bi2 I1 82.10(2) . .
I2 Bi2 I2 87.85(4) . 8_575
I3 Bi2 I1 165.04(4) . .
I3 Bi2 I2 87.15(3) . .
I3 Bi2 I2 87.15(3) . 8_575
I5 Bi2 I1 93.57(3) 8_575 .
I5 Bi2 I1 93.57(3) . .
I5 Bi2 I2 90.17(3) . .
I5 Bi2 I2 175.45(3) 8_575 .
I5 Bi2 I2 175.45(3) . 8_575
I5 Bi2 I2 90.17(3) 8_575 8_575
I5 Bi2 I3 96.85(3) 8_575 .
I5 Bi2 I3 96.85(3) . .
I5 Bi2 I5 91.51(5) 8_575 .
Bi2 I1 Bi1 79.64(3) . .
Bi2 I2 Bi1 79.66(2) . .
C3 N1 C4 121.9(15) . .
N2 C15 C14 119.8(16) . .
C16 N2 C15 119.3(17) . .
C9 N3 C10 125.9(18) . .
N3 C9 C8 116.9(17) . .
C7 C11 C10 123.2(19) . .
C5 C4 N1 121.7(16) . .
C14 C13 C17 125.5(17) . .
C14 C13 C18 122.2(16) . .
C17 C13 C18 112.3(18) . .
C6 C1 C2 117.2(16) . .
C6 C1 C5 118.0(16) . .
C5 C1 C2 124.8(16) . .
C9 C8 C7 120.7(17) . .
C2 C3 N1 117.8(16) . .
C13 C14 C15 117.7(17) . .
N2 C16 C17 123.8(19) . .
C13 C17 C16 113.9(19) . .
C3 C2 C1 118.9(16) . .
C4 C5 C1 115.0(17) . .
N3 C10 C11 114.4(18) . .
C11 C7 C8 118.9(17) . .
C11 C7 C12 121.0(19) . .
C12 C7 C8 120.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 I1 3.2686(11) .
Bi1 I2 3.2770(9) .
Bi1 I2 3.2769(9) 8_575
Bi1 I4 2.9301(9) 8_575
Bi1 I4 2.9301(10) .
Bi1 I6 2.9464(13) .
Bi2 I1 3.2355(12) .
Bi2 I2 3.2251(9) 8_575
Bi2 I2 3.2250(9) .
Bi2 I3 2.9595(12) .
Bi2 I5 2.9553(10) .
Bi2 I5 2.9552(10) 8_575
N1 C4 1.486(9) .
N1 C3 1.483(9) .
C15 N2 1.484(10) .
C15 C14 1.487(10) .
N2 C16 1.483(10) .
N3 C9 1.468(10) .
N3 C10 1.480(9) .
C9 C8 1.483(9) .
C11 C10 1.486(10) .
C11 C7 1.473(10) .
C4 C5 1.473(10) .
C13 C14 1.479(10) .
C13 C17 1.483(9) .
C13 C18 1.488(10) .
C1 C2 1.485(9) .
C1 C6 1.482(10) .
C1 C5 1.482(10) .
C8 C7 1.490(10) .
C3 C2 1.473(10) .
C16 C17 1.484(10) .
C12 C7 1.486(10) .
