#------------------------------------------------------------------------------
#$Date: 2017-06-29 04:43:47 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228585.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_7228585
loop_
_publ_author_name
'Sun, Cai'
'Wang, Ming-Sheng'
'Zhang, Xian'
'Zhang, Ning-Ning'
'Cai, Lin-Rong'
'Guo, Guo-Cong'
_publ_section_title
;
 Viologen-Templated Bromoplumbate: A New in situ Synthetic Method and
 Energy Gap Engineering
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00919D
_journal_year                    2017
_chemical_formula_moiety         'Br18 Pb6, 3(C16 H18 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C48 H58 Br18 N6 O14 Pb6'
_chemical_formula_weight         3624.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.043(2)
_cell_angle_beta                 94.199(2)
_cell_angle_gamma                93.992(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7804(5)
_cell_length_b                   12.0677(6)
_cell_length_c                   14.8096(8)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.0277
_cell_volume                     2066.57(18)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16502
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.136
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    20.931
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0393
_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)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5200
_reflns_number_total             8936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00919d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228585
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Pb1 Pb 0.59345(3) 0.97804(3) 0.36650(3) 0.04263(11) Uani 1 1 d . .
Pb2 Pb 0.21728(3) 0.87500(3) 0.33317(3) 0.04164(11) Uani 1 1 d . .
Pb3 Pb 0.03653(3) 0.88121(3) 0.61076(3) 0.04109(11) Uani 1 1 d . .
Br1 Br 0.73865(8) 1.16459(7) 0.29714(7) 0.0491(3) Uani 1 1 d . .
Br2 Br 0.60994(10) 0.77986(8) 0.23113(8) 0.0655(3) Uani 1 1 d . .
Br3 Br 0.43006(8) 0.83453(7) 0.45752(7) 0.0477(3) Uani 1 1 d . .
Br4 Br 0.39837(9) 1.05179(8) 0.27285(9) 0.0670(3) Uani 1 1 d . .
Br5 Br 0.22957(8) 0.68276(7) 0.19290(7) 0.0534(3) Uani 1 1 d . .
Br6 Br -0.00051(9) 0.92390(8) 0.23420(8) 0.0651(3) Uani 1 1 d . .
Br7 Br 0.17973(8) 1.05932(7) 0.50285(7) 0.0485(3) Uani 1 1 d . .
Br8 Br 0.09285(8) 0.72809(7) 0.44024(7) 0.0442(2) Uani 1 1 d . .
Br9 Br -0.08729(9) 0.71540(9) 0.68124(9) 0.0698(4) Uani 1 1 d . .
O1 O -0.1401(7) 0.8035(7) -0.0354(6) 0.101(3) Uani 1 1 d . .
O1W O 0.4393(7) 0.6065(9) 0.0608(8) 0.087(3) Uani 1 1 d . .
H1W H 0.396(11) 0.635(13) 0.067(12) 0.130 Uiso 1 1 d . U
H2W H 0.495(10) 0.638(10) 0.031(9) 0.130 Uiso 1 1 d . U
O2 O -0.0970(6) 0.6312(6) -0.0937(5) 0.077(2) Uani 1 1 d . .
H2B H -0.1649 0.6208 -0.1122 0.116 Uiso 1 1 calc R U
O11 O 0.3636(6) 0.2346(6) 0.0667(6) 0.103(3) Uani 1 1 d . .
H11J H 0.2939 0.2230 0.0578 0.155 Uiso 1 1 calc R U
O12 O 0.3209(5) 0.3906(5) 0.1512(5) 0.0570(19) Uani 1 1 d . .
O13 O 0.2830(6) 0.4548(6) 0.9579(5) 0.085(3) Uani 1 1 d . .
H13B H 0.3276 0.5062 0.9856 0.127 Uiso 1 1 calc R U
O14 O 0.2361(6) 0.5815(5) 0.8718(5) 0.067(2) Uani 1 1 d . .
N1 N 0.2126(8) 0.9123(7) -0.0282(7) 0.073(3) Uani 1 1 d . .
N11 N 0.1318(6) 0.4399(6) 0.6903(5) 0.0416(19) Uani 1 1 d . .
N12 N 0.4684(6) 0.4388(6) 0.3205(5) 0.0394(18) Uani 1 1 d . .
C1 C 0.2811(10) 0.8692(11) 0.0288(11) 0.128(7) Uani 1 1 d . .
H1A H 0.2520 0.8138 0.0600 0.154 Uiso 1 1 calc R U
C2 C 0.3937(8) 0.9048(8) 0.0425(7) 0.065(3) Uani 1 1 d . .
H2A H 0.4402 0.8777 0.0862 0.078 Uiso 1 1 calc R U
C3 C 0.4392(7) 0.9798(6) -0.0074(7) 0.041(2) Uani 1 1 d . .
C4 C 0.3675(8) 1.0171(8) -0.0689(7) 0.058(3) Uani 1 1 d . .
H4A H 0.3965 1.0672 -0.1048 0.069 Uiso 1 1 calc R U
C5 C 0.2509(9) 0.9827(8) -0.0804(7) 0.059(3) Uani 1 1 d . .
H5A H 0.2022 1.0086 -0.1233 0.070 Uiso 1 1 calc R U
C6 C 0.0850(10) 0.8776(11) -0.0340(11) 0.121(6) Uani 1 1 d . .
H6A H 0.0565 0.9057 0.0244 0.145 Uiso 1 1 calc R U
H6B H 0.0467 0.9138 -0.0803 0.145 Uiso 1 1 calc R U
C7 C 0.0559(10) 0.7640(9) -0.0546(11) 0.123(7) Uani 1 1 d . .
H7A H 0.0920 0.7272 -0.0077 0.148 Uiso 1 1 calc R U
H7B H 0.0846 0.7349 -0.1127 0.148 Uiso 1 1 calc R U
C8 C -0.0724(10) 0.7360(10) -0.0609(8) 0.068(3) Uani 1 1 d . .
C10 C 0.2418(8) 0.3477(7) 0.5791(7) 0.054(3) Uani 1 1 d . .
H10A H 0.2736 0.2822 0.5549 0.064 Uiso 1 1 calc R U
C11 C 0.1773(7) 0.3469(7) 0.6520(6) 0.044(2) Uani 1 1 d . .
H11I H 0.1648 0.2805 0.6756 0.053 Uiso 1 1 calc R U
C12 C 0.1497(8) 0.5355(8) 0.6560(7) 0.053(3) Uani 1 1 d . .
H12A H 0.1198 0.6010 0.6825 0.064 Uiso 1 1 calc R U
C13 C 0.2132(7) 0.5360(7) 0.5807(6) 0.045(2) Uani 1 1 d . .
H13A H 0.2237 0.6023 0.5566 0.054 Uiso 1 1 calc R U
C14 C 0.2606(7) 0.4426(6) 0.5408(6) 0.034(2) Uani 1 1 d . .
C15 C 0.3322(7) 0.4421(6) 0.4645(6) 0.033(2) Uani 1 1 d . .
C16 C 0.4037(7) 0.3582(7) 0.4412(7) 0.050(3) Uani 1 1 d . .
H16A H 0.4062 0.3005 0.4759 0.060 Uiso 1 1 calc R U
C17 C 0.4697(8) 0.3560(8) 0.3709(7) 0.054(3) Uani 1 1 d . .
H17A H 0.5161 0.2973 0.3574 0.064 Uiso 1 1 calc R U
C18 C 0.4026(7) 0.5230(7) 0.3380(7) 0.045(2) Uani 1 1 d . .
H18A H 0.4028 0.5801 0.3025 0.054 Uiso 1 1 calc R U
C19 C 0.3338(7) 0.5249(6) 0.4093(6) 0.044(2) Uani 1 1 d . .
H19A H 0.2870 0.5835 0.4209 0.053 Uiso 1 1 calc R U
C111 C 0.5419(7) 0.4345(7) 0.2394(7) 0.049(3) Uani 1 1 d . .
H11G H 0.5327 0.5008 0.2109 0.059 Uiso 1 1 calc R U
H11H H 0.6216 0.4357 0.2616 0.059 Uiso 1 1 calc R U
C112 C 0.5103(7) 0.3300(7) 0.1681(6) 0.045(2) Uani 1 1 d . .
H11C H 0.5598 0.3307 0.1186 0.055 Uiso 1 1 calc R U
H11D H 0.5234 0.2639 0.1959 0.055 Uiso 1 1 calc R U
C113 C 0.3890(8) 0.3214(8) 0.1292(7) 0.042(2) Uani 1 1 d . .
C114 C 0.0606(7) 0.4377(8) 0.7695(7) 0.050(3) Uani 1 1 d . .
H11A H -0.0048 0.3833 0.7510 0.060 Uiso 1 1 calc R U
H11B H 0.0321 0.5111 0.7857 0.060 Uiso 1 1 calc R U
C115 C 0.1250(8) 0.4078(8) 0.8529(7) 0.060(3) Uani 1 1 d . .
H11E H 0.0721 0.3997 0.8991 0.072 Uiso 1 1 calc R U
H11F H 0.1558 0.3356 0.8361 0.072 Uiso 1 1 calc R U
C116 C 0.2199(8) 0.4926(8) 0.8931(7) 0.046(2) Uani 1 1 d . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
Br4 Pb1 Br2 95.17(3) . .
Br4 Pb1 Br3 87.88(3) . .
Br2 Pb1 Br3 87.20(3) . .
Br4 Pb1 Br1 87.49(3) . .
Br2 Pb1 Br1 103.93(3) . .
Br3 Pb1 Br1 168.29(3) . .
Br4 Pb1 Br3 90.30(3) . 2_676
Br2 Pb1 Br3 169.44(3) . 2_676
Br3 Pb1 Br3 83.96(3) . 2_676
Br1 Pb1 Br3 85.30(3) . 2_676
Br5 Pb2 Br8 89.01(3) . .
Br5 Pb2 Br6 88.89(3) . .
Br8 Pb2 Br6 91.82(3) . .
Br5 Pb2 Br3 96.70(3) . .
Br8 Pb2 Br3 84.28(3) . .
Br6 Pb2 Br3 173.11(3) . .
Br5 Pb2 Br7 170.77(3) . .
Br8 Pb2 Br7 81.79(3) . .
Br6 Pb2 Br7 90.70(3) . .
Br3 Pb2 Br7 83.13(3) . .
Br5 Pb2 Br4 101.04(3) . .
Br8 Pb2 Br4 163.03(3) . .
Br6 Pb2 Br4 101.93(3) . .
Br3 Pb2 Br4 81.00(3) . .
Br7 Pb2 Br4 88.06(3) . .
Br9 Pb3 Br1 93.82(3) . 2_676
Br9 Pb3 Br8 95.55(3) . .
Br1 Pb3 Br8 88.11(3) 2_676 .
Br9 Pb3 Br6 96.00(4) . 2_576
Br1 Pb3 Br6 92.76(3) 2_676 2_576
Br8 Pb3 Br6 168.33(3) . 2_576
Br9 Pb3 Br7 92.57(3) . 2_576
Br1 Pb3 Br7 172.95(3) 2_676 2_576
Br8 Pb3 Br7 88.32(3) . 2_576
Br6 Pb3 Br7 89.51(3) 2_576 2_576
Pb3 Br1 Pb1 96.13(3) 2_676 .
Pb1 Br3 Pb2 93.91(3) . .
Pb1 Br3 Pb1 96.04(3) . 2_676
Pb2 Br3 Pb1 99.79(3) . 2_676
Pb1 Br4 Pb2 95.66(3) . .
Pb2 Br6 Pb3 91.62(3) . 2_576
Pb3 Br7 Pb2 87.87(3) 2_576 .
Pb2 Br8 Pb3 105.60(3) . .
H1W O1W H2W 116(10) . .
C8 O2 H2B 109.5 . .
C113 O11 H11J 109.5 . .
C116 O13 H13B 109.5 . .
C5 N1 C1 122.2(10) . .
C5 N1 C6 119.5(10) . .
C1 N1 C6 118.3(10) . .
C12 N11 C11 119.2(8) . .
C12 N11 C114 120.0(8) . .
C11 N11 C114 120.8(7) . .
C18 N12 C17 121.4(8) . .
C18 N12 C111 119.3(7) . .
C17 N12 C111 119.2(7) . .
N1 C1 C2 120.5(10) . .
N1 C1 H1A 119.7 . .
C2 C1 H1A 119.7 . .
C1 C2 C3 120.5(9) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C4 C3 C2 117.1(9) . .
C4 C3 C3 121.7(11) . 2_675
C2 C3 C3 121.1(11) . 2_675
C3 C4 C5 122.0(9) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
N1 C5 C4 117.4(10) . .
N1 C5 H5A 121.3 . .
C4 C5 H5A 121.3 . .
C7 C6 N1 115.1(11) . .
C7 C6 H6A 108.5 . .
N1 C6 H6A 108.5 . .
C7 C6 H6B 108.5 . .
N1 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
C6 C7 C8 112.2(11) . .
C6 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
C6 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
O1 C8 O2 125.9(11) . .
O1 C8 C7 123.9(11) . .
O2 C8 C7 110.1(11) . .
C11 C10 C14 121.4(8) . .
C11 C10 H10A 119.3 . .
C14 C10 H10A 119.3 . .
N11 C11 C10 121.3(8) . .
N11 C11 H11I 119.3 . .
C10 C11 H11I 119.3 . .
N11 C12 C13 119.6(9) . .
N11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C14 C13 C12 122.3(8) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
C13 C14 C10 116.1(8) . .
C13 C14 C15 123.4(7) . .
C10 C14 C15 120.4(8) . .
C16 C15 C19 114.6(8) . .
C16 C15 C14 122.4(7) . .
C19 C15 C14 123.1(7) . .
C17 C16 C15 123.2(8) . .
C17 C16 H16A 118.4 . .
C15 C16 H16A 118.4 . .
N12 C17 C16 119.5(8) . .
N12 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
N12 C18 C19 119.2(8) . .
N12 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C18 C19 C15 122.1(8) . .
C18 C19 H19A 119.0 . .
C15 C19 H19A 119.0 . .
C112 C111 N12 112.2(7) . .
C112 C111 H11G 109.2 . .
N12 C111 H11G 109.2 . .
C112 C111 H11H 109.2 . .
N12 C111 H11H 109.2 . .
H11G C111 H11H 107.9 . .
C113 C112 C111 113.0(7) . .
C113 C112 H11C 109.0 . .
C111 C112 H11C 109.0 . .
C113 C112 H11D 109.0 . .
C111 C112 H11D 109.0 . .
H11C C112 H11D 107.8 . .
O12 C113 O11 122.7(9) . .
O12 C113 C112 124.4(9) . .
O11 C113 C112 112.8(8) . .
N11 C114 C115 113.1(7) . .
N11 C114 H11A 109.0 . .
C115 C114 H11A 109.0 . .
N11 C114 H11B 109.0 . .
C115 C114 H11B 109.0 . .
H11A C114 H11B 107.8 . .
C116 C115 C114 113.4(8) . .
C116 C115 H11E 108.9 . .
C114 C115 H11E 108.9 . .
C116 C115 H11F 108.9 . .
C114 C115 H11F 108.9 . .
H11E C115 H11F 107.7 . .
O14 C116 O13 124.4(9) . .
O14 C116 C115 124.9(10) . .
O13 C116 C115 110.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Br4 2.8641(10) .
Pb1 Br2 2.8968(11) .
Pb1 Br3 3.0283(10) .
Pb1 Br1 3.0817(10) .
Pb1 Br3 3.2131(11) 2_676
Pb2 Br5 2.8800(10) .
Pb2 Br8 2.9442(10) .
Pb2 Br6 3.0019(10) .
Pb2 Br3 3.1128(10) .
Pb2 Br7 3.1623(10) .
Pb2 Br4 3.1851(11) .
Pb3 Br9 2.7738(11) .
Pb3 Br1 3.0153(10) 2_676
Pb3 Br8 3.0300(10) .
Pb3 Br6 3.0931(11) 2_576
Pb3 Br7 3.1374(10) 2_576
Br1 Pb3 3.0153(10) 2_676
Br3 Pb1 3.2131(11) 2_676
Br6 Pb3 3.0931(11) 2_576
Br7 Pb3 3.1373(10) 2_576
O1 C8 1.217(12) .
O1W H1W 0.64(12) .
O1W H2W 0.91(11) .
O2 C8 1.287(11) .
O2 H2B 0.8200 .
O11 C113 1.286(10) .
O11 H11J 0.8200 .
O12 C113 1.222(9) .
O13 C116 1.327(10) .
O13 H13B 0.8200 .
O14 C116 1.172(9) .
N1 C5 1.313(11) .
N1 C1 1.315(13) .
N1 C6 1.525(13) .
N11 C12 1.340(10) .
N11 C11 1.341(10) .
N11 C114 1.494(10) .
N12 C18 1.325(9) .
N12 C17 1.339(10) .
N12 C111 1.527(11) .
C1 C2 1.357(12) .
C1 H1A 0.9300 .
C2 C3 1.360(11) .
C2 H2A 0.9300 .
C3 C4 1.348(12) .
C3 C3 1.470(16) 2_675
C4 C5 1.397(12) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.370(14) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.518(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C10 C11 1.366(12) .
C10 C14 1.368(11) .
C10 H10A 0.9300 .
C11 H11I 0.9300 .
C12 C13 1.388(12) .
C12 H12A 0.9300 .
C13 C14 1.363(10) .
C13 H13A 0.9300 .
C14 C15 1.458(11) .
C15 C16 1.379(10) .
C15 C19 1.386(10) .
C16 C17 1.343(12) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.375(11) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C111 C112 1.517(11) .
C111 H11G 0.9700 .
C111 H11H 0.9700 .
C112 C113 1.491(11) .
C112 H11C 0.9700 .
C112 H11D 0.9700 .
C114 C115 1.507(12) .
C114 H11A 0.9700 .
C114 H11B 0.9700 .
C115 C116 1.484(12) .
C115 H11E 0.9700 .
C115 H11F 0.9700 .
