#------------------------------------------------------------------------------
#$Date: 2021-07-05 11:31:36 +0300 (Mon, 05 Jul 2021) $
#$Revision: 266984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563915.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_1563915
loop_
_publ_author_name
'Maji, Siddhartha'
'Chowdhury, Bijit'
'Pal, Sanchari'
'Ghosh, Pradyut'
_publ_section_title
;
 An indolium ion functionalized naphtha imide chemodosimeter for detection
 of cyanide in aqueous medium
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              321
_journal_page_last               328
_journal_paper_doi               10.1016/j.ica.2018.08.040
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C40 H41 N3 O2'
_chemical_formula_weight         595.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                100.741(2)
_cell_angle_beta                 95.127(2)
_cell_angle_gamma                99.643(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5547(5)
_cell_length_b                   8.8492(5)
_cell_length_c                   22.4276(14)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.00
_cell_measurement_theta_min      2.39
_cell_volume                     1631.71(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'Ortep 3V.2'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16272
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.1118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3652
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4265
_reflns_number_total             5712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-483-321.cif
_cod_data_source_block           mo_PG110718_0m_a
_cod_database_code               1563915
_shelx_shelxl_version_number     2016/6
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3357(3) 0.9756(3) 0.63352(10) 0.0278(6) Uani 1 1 d . . . . .
O002 O -0.1820(3) 0.7911(3) 0.55517(11) 0.0292(7) Uani 1 1 d . . . . .
N003 N 0.0772(3) 0.8751(3) 0.59538(12) 0.0215(7) Uani 1 1 d . . . . .
C004 C 0.0098(4) 0.7011(4) 0.49419(15) 0.0202(8) Uani 1 1 d . . . . .
C2 C 0.1050(4) 0.5293(4) 0.39088(15) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.135687 0.470396 0.355393 0.027 Uiso 1 1 calc R U . . .
C006 C -0.0416(4) 0.7917(4) 0.54905(15) 0.0232(8) Uani 1 1 d . . . . .
C1 C 0.1748(4) 0.7166(4) 0.48755(15) 0.0204(8) Uani 1 1 d . . . . .
C008 C 0.2401(4) 0.8958(4) 0.59093(15) 0.0225(8) Uani 1 1 d . . . . .
C3 C -0.1031(4) 0.6027(4) 0.45071(15) 0.0236(8) Uani 1 1 d . . . . .
H3 H -0.213287 0.593072 0.455549 0.028 Uiso 1 1 calc R U . . .
C00A C 0.2234(4) 0.6297(4) 0.43501(15) 0.0215(8) Uani 1 1 d . . . . .
C00B C 0.4325(4) 0.3980(4) 0.36597(15) 0.0251(8) Uani 1 1 d . . . . .
H00B H 0.368859 0.342434 0.390411 0.030 Uiso 1 1 calc R U . . .
C00C C 0.4485(4) 0.8377(4) 0.52557(16) 0.0239(8) Uani 1 1 d . . . . .
H00C H 0.525528 0.906428 0.556092 0.029 Uiso 1 1 calc R U . . .
C00D C 0.5439(4) 0.6387(4) 0.33794(15) 0.0255(8) Uani 1 1 d . . . . .
H00D H 0.557567 0.749388 0.343500 0.031 Uiso 1 1 calc R U . . .
C00E C 0.2900(4) 0.8175(4) 0.53356(15) 0.0217(8) Uani 1 1 d . . . . .
C00F C 0.4528(4) 0.5606(4) 0.37622(15) 0.0220(8) Uani 1 1 d . . . . .
C00G C -0.0540(4) 0.5153(4) 0.39840(15) 0.0235(8) Uani 1 1 d . . . . .
H00G H -0.131831 0.446410 0.368247 0.028 Uiso 1 1 calc R U . . .
C00H C 0.3911(4) 0.6515(4) 0.42838(15) 0.0228(8) Uani 1 1 d . . . . .
C00I C 0.6130(4) 0.5571(4) 0.29284(15) 0.0255(8) Uani 1 1 d . . . . .
H00I H 0.673358 0.612490 0.267475 0.031 Uiso 1 1 calc R U . . .
C00J C 0.5041(4) 0.3161(4) 0.32047(16) 0.0277(8) Uani 1 1 d . . . . .
H00J H 0.489649 0.205266 0.314596 0.033 Uiso 1 1 calc R U . . .
C00K C 0.4978(4) 0.7575(4) 0.47250(16) 0.0261(8) Uani 1 1 d . . . . .
H00K H 0.607598 0.776847 0.466891 0.031 Uiso 1 1 calc R U . . .
C00L C 0.5971(4) 0.3936(4) 0.28308(16) 0.0271(8) Uani 1 1 d . . . . .
C00M C 0.0251(4) 0.9507(4) 0.65276(15) 0.0249(8) Uani 1 1 d . . . . .
H00A H 0.108197 0.957573 0.687357 0.030 Uiso 1 1 calc R U . . .
H00E H -0.074354 0.885795 0.660263 0.030 Uiso 1 1 calc R U . . .
C00N C -0.0045(5) 1.1153(4) 0.64975(16) 0.0279(8) Uani 1 1 d . . . . .
H00F H 0.093997 1.178885 0.640858 0.034 Uiso 1 1 calc R U . . .
H00H H -0.089869 1.107818 0.615883 0.034 Uiso 1 1 calc R U . . .
C00O C -0.0535(5) 1.1970(4) 0.70953(17) 0.0330(9) Uani 1 1 d . . . . .
H00L H 0.028436 1.196000 0.743465 0.040 Uiso 1 1 calc R U . . .
H00M H -0.053675 1.307795 0.707566 0.040 Uiso 1 1 calc R U . . .
N00P N 0.8647(6) -0.0175(5) 0.17623(19) 0.0649(13) Uani 1 1 d . . . . .
N1 N 1.0516(5) 0.3343(5) 0.16686(18) 0.0516(11) Uani 1 1 d . . . . .
C00R C 0.6799(5) 0.3049(5) 0.23851(18) 0.0389(10) Uani 1 1 d . . . . .
H00R H 0.647881 0.194207 0.230137 0.047 Uiso 1 1 calc R U . . .
C00S C 0.7950(5) 0.3627(5) 0.20850(18) 0.0390(10) Uani 1 1 d . . . . .
H00S H 0.832191 0.472767 0.218991 0.047 Uiso 1 1 calc R U . . .
C00T C -0.2147(5) 1.1262(4) 0.72449(19) 0.0369(10) Uani 1 1 d . . . . .
H00N H -0.210576 1.020604 0.732511 0.044 Uiso 1 1 calc R U . . .
H00O H -0.295339 1.114061 0.688563 0.044 Uiso 1 1 calc R U . . .
C00U C 0.8621(6) 0.1021(6) 0.1688(2) 0.0524(12) Uani 1 1 d . . . . .
C00V C -0.2670(6) 1.2239(5) 0.7795(2) 0.0455(11) Uani 1 1 d . . . . .
H00P H -0.186946 1.233956 0.815397 0.055 Uiso 1 1 calc R U . . .
H00Q H -0.267472 1.330398 0.771720 0.055 Uiso 1 1 calc R U . . .
C00W C 0.8729(6) 0.2725(5) 0.1597(2) 0.0472(12) Uani 1 1 d . . . . .
C00X C -0.4291(6) 1.1599(5) 0.7952(2) 0.0506(12) Uani 1 1 d . . . . .
H00T H -0.424057 1.061582 0.809708 0.061 Uiso 1 1 calc R U . . .
H00V H -0.506700 1.133817 0.757625 0.061 Uiso 1 1 calc R U . . .
C00Y C 1.1457(7) 0.3161(6) 0.2188(2) 0.0566(13) Uani 1 1 d . . . . .
H00W H 1.171428 0.210881 0.211716 0.085 Uiso 1 1 calc R U . . .
H00$ H 1.086440 0.330327 0.254240 0.085 Uiso 1 1 calc R U . . .
H00: H 1.244730 0.394391 0.226655 0.085 Uiso 1 1 calc R U . . .
C00Z C 0.9715(7) 0.2631(7) 0.0657(2) 0.0636(16) Uani 1 1 d . . . . .
C010 C 1.0938(6) 0.2842(6) 0.1067(2) 0.0547(13) Uani 1 1 d . . . . .
C011 C 0.7835(7) 0.4444(7) 0.0893(2) 0.0682(16) Uani 1 1 d . . . . .
H01A H 0.874165 0.524420 0.111112 0.102 Uiso 1 1 calc R U . . .
H01B H 0.686296 0.461252 0.107526 0.102 Uiso 1 1 calc R U . . .
H01C H 0.769614 0.451611 0.046165 0.102 Uiso 1 1 calc R U . . .
C012 C -0.4902(7) 1.2723(7) 0.8440(2) 0.0596(14) Uani 1 1 d . . . . .
H01D H -0.483440 1.374943 0.831918 0.072 Uiso 1 1 calc R U . . .
H01E H -0.604061 1.231052 0.846178 0.072 Uiso 1 1 calc R U . . .
C013 C 1.1406(8) 0.2184(8) -0.0115(3) 0.0762(19) Uani 1 1 d . . . . .
H013 H 1.158058 0.205046 -0.053292 0.091 Uiso 1 1 calc R U . . .
C014 C 0.6604(9) 0.1439(9) 0.0701(3) 0.092(2) Uani 1 1 d . . . . .
H01F H 0.625394 0.144605 0.027323 0.138 Uiso 1 1 calc R U . . .
H01G H 0.575002 0.165027 0.094970 0.138 Uiso 1 1 calc R U . . .
H01H H 0.685117 0.041093 0.072971 0.138 Uiso 1 1 calc R U . . .
C015 C 0.8168(7) 0.2762(8) 0.0945(2) 0.0674(17) Uani 1 1 d . . . . .
C016 C -0.3983(8) 1.2952(7) 0.9059(2) 0.0704(16) Uani 1 1 d . . . . .
H01I H -0.391989 1.193001 0.915868 0.106 Uiso 1 1 calc R U . . .
H01J H -0.452520 1.354198 0.936476 0.106 Uiso 1 1 calc R U . . .
H01K H -0.290255 1.353610 0.906103 0.106 Uiso 1 1 calc R U . . .
C017 C 1.2492(7) 0.2871(6) 0.0927(3) 0.0631(14) Uani 1 1 d . . . . .
H017 H 1.339813 0.318480 0.123012 0.076 Uiso 1 1 calc R U . . .
C018 C 1.2614(8) 0.2392(8) 0.0292(3) 0.0776(19) Uani 1 1 d . . . . .
H018 H 1.361540 0.222368 0.016869 0.093 Uiso 1 1 calc R U . . .
C019 C 0.9839(8) 0.2144(9) 0.0026(3) 0.084(2) Uani 1 1 d . . . . .
H019 H 0.893192 0.181775 -0.027592 0.100 Uiso 1 1 calc R U . . .
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'
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
C008 N003 C006 124.8(3) . .
C008 N003 C00M 118.0(3) . .
C006 N003 C00M 117.2(3) . .
C3 C004 C1 120.9(3) . .
C3 C004 C006 119.4(3) . .
C1 C004 C006 119.7(3) . .
C00G C2 C00A 121.0(3) . .
C00G C2 H2 119.5 . .
C00A C2 H2 119.5 . .
O002 C006 N003 120.1(3) . .
O002 C006 C004 122.5(3) . .
N003 C006 C004 117.3(3) . .
C00A C1 C00E 120.4(3) . .
C00A C1 C004 119.6(3) . .
C00E C1 C004 120.0(3) . .
O001 C008 N003 120.1(3) . .
O001 C008 C00E 122.6(3) . .
N003 C008 C00E 117.2(3) . .
C004 C3 C00G 119.4(3) . .
C004 C3 H3 120.3 . .
C00G C3 H3 120.3 . .
C2 C00A C1 118.5(3) . .
C2 C00A C00H 123.1(3) . .
C1 C00A C00H 118.4(3) . .
C00J C00B C00F 120.8(3) . .
C00J C00B H00B 119.6 . .
C00F C00B H00B 119.6 . .
C00E C00C C00K 120.4(3) . .
C00E C00C H00C 119.8 . .
C00K C00C H00C 119.8 . .
C00I C00D C00F 120.8(3) . .
C00I C00D H00D 119.6 . .
C00F C00D H00D 119.6 . .
C00C C00E C1 119.7(3) . .
C00C C00E C008 120.0(3) . .
C1 C00E C008 120.2(3) . .
C00B C00F C00D 118.1(3) . .
C00B C00F C00H 121.7(3) . .
C00D C00F C00H 120.1(3) . .
C2 C00G C3 120.7(3) . .
C2 C00G H00G 119.7 . .
C3 C00G H00G 119.7 . .
C00K C00H C00A 119.1(3) . .
C00K C00H C00F 119.0(3) . .
C00A C00H C00F 121.9(3) . .
C00D C00I C00L 121.7(3) . .
C00D C00I H00I 119.1 . .
C00L C00I H00I 119.1 . .
C00B C00J C00L 121.2(3) . .
C00B C00J H00J 119.4 . .
C00L C00J H00J 119.4 . .
C00H C00K C00C 121.7(3) . .
C00H C00K H00K 119.1 . .
C00C C00K H00K 119.1 . .
C00J C00L C00I 117.3(3) . .
C00J C00L C00R 119.8(3) . .
C00I C00L C00R 122.8(3) . .
N003 C00M C00N 111.3(3) . .
N003 C00M H00A 109.4 . .
C00N C00M H00A 109.4 . .
N003 C00M H00E 109.4 . .
C00N C00M H00E 109.4 . .
H00A C00M H00E 108.0 . .
C00O C00N C00M 111.9(3) . .
C00O C00N H00F 109.2 . .
C00M C00N H00F 109.2 . .
C00O C00N H00H 109.2 . .
C00M C00N H00H 109.2 . .
H00F C00N H00H 107.9 . .
C00T C00O C00N 115.3(3) . .
C00T C00O H00L 108.4 . .
C00N C00O H00L 108.4 . .
C00T C00O H00M 108.4 . .
C00N C00O H00M 108.4 . .
H00L C00O H00M 107.5 . .
C00Y N1 C010 120.5(4) . .
C00Y N1 C00W 118.4(4) . .
C010 N1 C00W 103.3(4) . .
C00S C00R C00L 126.9(4) . .
C00S C00R H00R 116.6 . .
C00L C00R H00R 116.6 . .
C00R C00S C00W 127.0(4) . .
C00R C00S H00S 116.5 . .
C00W C00S H00S 116.5 . .
C00O C00T C00V 113.1(3) . .
C00O C00T H00N 109.0 . .
C00V C00T H00N 109.0 . .
C00O C00T H00O 109.0 . .
C00V C00T H00O 109.0 . .
H00N C00T H00O 107.8 . .
N00P C00U C00W 175.5(6) . .
C00X C00V C00T 115.0(4) . .
C00X C00V H00P 108.5 . .
C00T C00V H00P 108.5 . .
C00X C00V H00Q 108.5 . .
C00T C00V H00Q 108.5 . .
H00P C00V H00Q 107.5 . .
C00S C00W N1 111.2(3) . .
C00S C00W C015 116.7(4) . .
N1 C00W C015 104.2(4) . .
C00S C00W C00U 109.4(3) . .
N1 C00W C00U 103.3(4) . .
C015 C00W C00U 111.1(4) . .
C00V C00X C012 113.9(4) . .
C00V C00X H00T 108.8 . .
C012 C00X H00T 108.8 . .
C00V C00X H00V 108.8 . .
C012 C00X H00V 108.8 . .
H00T C00X H00V 107.7 . .
N1 C00Y H00W 109.5 . .
N1 C00Y H00$ 109.5 . .
H00W C00Y H00$ 109.5 . .
N1 C00Y H00: 109.5 . .
H00W C00Y H00: 109.5 . .
H00$ C00Y H00: 109.5 . .
C010 C00Z C019 121.2(5) . .
C010 C00Z C015 111.9(4) . .
C019 C00Z C015 126.4(5) . .
C00Z C010 C017 123.4(5) . .
C00Z C010 N1 110.8(4) . .
C017 C010 N1 124.8(5) . .
C015 C011 H01A 109.5 . .
C015 C011 H01B 109.5 . .
H01A C011 H01B 109.5 . .
C015 C011 H01C 109.5 . .
H01A C011 H01C 109.5 . .
H01B C011 H01C 109.5 . .
C016 C012 C00X 112.9(5) . .
C016 C012 H01D 109.0 . .
C00X C012 H01D 109.0 . .
C016 C012 H01E 109.0 . .
C00X C012 H01E 109.0 . .
H01D C012 H01E 107.8 . .
C018 C013 C019 123.0(5) . .
C018 C013 H013 118.5 . .
C019 C013 H013 118.5 . .
C015 C014 H01F 109.5 . .
C015 C014 H01G 109.5 . .
H01F C014 H01G 109.5 . .
C015 C014 H01H 109.5 . .
H01F C014 H01H 109.5 . .
H01G C014 H01H 109.5 . .
C00W C015 C00Z 100.1(4) . .
C00W C015 C011 110.6(4) . .
C00Z C015 C011 105.1(5) . .
C00W C015 C014 109.5(5) . .
C00Z C015 C014 119.5(5) . .
C011 C015 C014 111.3(4) . .
C012 C016 H01I 109.5 . .
C012 C016 H01J 109.5 . .
H01I C016 H01J 109.5 . .
C012 C016 H01K 109.5 . .
H01I C016 H01K 109.5 . .
H01J C016 H01K 109.5 . .
C010 C017 C018 114.5(6) . .
C010 C017 H017 122.8 . .
C018 C017 H017 122.8 . .
C013 C018 C017 121.6(5) . .
C013 C018 H018 119.2 . .
C017 C018 H018 119.2 . .
C013 C019 C00Z 114.6(6) . .
C013 C019 H019 122.7 . .
C00Z C019 H019 122.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O001 C008 1.223(4) .
O002 C006 1.220(4) .
N003 C008 1.390(4) .
N003 C006 1.390(5) .
N003 C00M 1.478(4) .
C004 C3 1.369(5) .
C004 C1 1.419(5) .
C004 C006 1.482(4) .
C2 C00G 1.374(5) .
C2 C00A 1.409(5) .
C2 H2 0.9500 .
C1 C00A 1.418(5) .
C1 C00E 1.419(5) .
C008 C00E 1.477(4) .
C3 C00G 1.417(4) .
C3 H3 0.9500 .
C00A C00H 1.439(5) .
C00B C00J 1.388(5) .
C00B C00F 1.393(5) .
C00B H00B 0.9500 .
C00C C00E 1.370(5) .
C00C C00K 1.405(5) .
C00C H00C 0.9500 .
C00D C00I 1.368(5) .
C00D C00F 1.408(5) .
C00D H00D 0.9500 .
C00F C00H 1.482(4) .
C00G H00G 0.9500 .
C00H C00K 1.378(5) .
C00I C00L 1.403(5) .
C00I H00I 0.9500 .
C00J C00L 1.400(5) .
C00J H00J 0.9500 .
C00K H00K 0.9500 .
C00L C00R 1.462(5) .
C00M C00N 1.532(5) .
C00M H00A 0.9900 .
C00M H00E 0.9900 .
C00N C00O 1.529(4) .
C00N H00F 0.9900 .
C00N H00H 0.9900 .
C00O C00T 1.509(6) .
C00O H00L 0.9900 .
C00O H00M 0.9900 .
N00P C00U 1.106(6) .
N1 C00Y 1.406(6) .
N1 C010 1.438(5) .
N1 C00W 1.518(6) .
C00R C00S 1.328(6) .
C00R H00R 0.9500 .
C00S C00W 1.504(5) .
C00S H00S 0.9500 .
C00T C00V 1.517(5) .
C00T H00N 0.9900 .
C00T H00O 0.9900 .
C00U C00W 1.548(7) .
C00V C00X 1.506(6) .
C00V H00P 0.9900 .
C00V H00Q 0.9900 .
C00W C015 1.505(7) .
C00X C012 1.527(6) .
C00X H00T 0.9900 .
C00X H00V 0.9900 .
C00Y H00W 0.9800 .
C00Y H00$ 0.9800 .
C00Y H00: 0.9800 .
C00Z C010 1.294(7) .
C00Z C019 1.418(7) .
C00Z C015 1.536(7) .
C010 C017 1.389(7) .
C011 C015 1.585(8) .
C011 H01A 0.9800 .
C011 H01B 0.9800 .
C011 H01C 0.9800 .
C012 C016 1.494(8) .
C012 H01D 0.9900 .
C012 H01E 0.9900 .
C013 C018 1.282(9) .
C013 C019 1.401(8) .
C013 H013 0.9500 .
C014 C015 1.602(10) .
C014 H01F 0.9800 .
C014 H01G 0.9800 .
C014 H01H 0.9800 .
C016 H01I 0.9800 .
C016 H01J 0.9800 .
C016 H01K 0.9800 .
C017 C018 1.427(8) .
C017 H017 0.9500 .
C018 H018 0.9500 .
C019 H019 0.9500 .
