#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:10:33 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061680.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_7061680
loop_
_publ_author_name
'Girase, Jaipal Devesing'
'Kajjam, Aravind Babu'
'Dubey, Deepak Kumar'
'Kesavan, Kiran Kishore'
'Jou, Jwo-Huei'
'Vaidyanathan, Sivakumar'
_publ_section_title
;
 Unipolar 1-phenylimidazo[1,5-a]pyridine: a new class of ultra-bright
 sky-blue emitters for solution-processed organic light emitting diodes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16717
_journal_page_last               16729
_journal_paper_doi               10.1039/D2NJ01938H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C29 H18 N2'
_chemical_formula_sum            'C29 H18 N2'
_chemical_formula_weight         394.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.944(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8196(9)
_cell_length_b                   9.2131(4)
_cell_length_c                   13.9884(7)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6270
_cell_measurement_theta_min      2.5570
_cell_volume                     1996.16(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50   25.13    --   10.00  11.00  30.00   52
  2  ω     52.00  78.00   0.50   25.13    --  -10.20  11.00  30.00   52
  3  ω    -58.00  -9.00   0.50   25.13    --  -10.20  11.00  30.00   98
  4  ω     -9.00  99.00   0.50   25.13    --   10.00  77.00  60.00  216
  5  ω    -16.00  99.00   0.50   25.13    --   10.00  82.00 150.00  230
  6  ω    -20.00  95.00   0.50   25.13    --   10.00  57.00 150.00  230
  7  ω     -5.00  20.00   0.50   25.13    --   10.00 -11.00-143.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0424872000
_diffrn_orient_matrix_UB_12      0.0063793000
_diffrn_orient_matrix_UB_13      -0.0014486000
_diffrn_orient_matrix_UB_21      -0.0170361000
_diffrn_orient_matrix_UB_22      -0.0093997000
_diffrn_orient_matrix_UB_23      -0.0546159000
_diffrn_orient_matrix_UB_31      -0.0014654000
_diffrn_orient_matrix_UB_32      -0.0761672000
_diffrn_orient_matrix_UB_33      0.0066417000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             824
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0680
_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)+(0.0970P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2381
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01938h2.cif
_cod_data_source_block           vsjgimpy5_260821
_cod_depositor_comments
'Adding full bibliography for 7061679--7061680.cif.'
_cod_database_code               7061680
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H18 N2'
_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 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_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 6.453
_oxdiff_exptl_absorpt_empirical_full_min 0.341
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
N001 N 0.76834(14) 0.2364(2) 0.35885(17) 0.0650(6) Uani 1 1 d . . . . .
N002 N 0.83085(15) 0.4098(3) 0.30270(19) 0.0715(7) Uani 1 1 d . . . . .
C003 C 0.67666(17) 0.5229(3) 0.40617(19) 0.0551(6) Uani 1 1 d . . . . .
C004 C 0.73067(19) 0.7013(3) 0.5515(2) 0.0635(7) Uani 1 1 d . . . . .
C005 C 0.76225(18) 0.4938(3) 0.4213(2) 0.0642(7) Uani 1 1 d . . . . .
C006 C 0.81029(17) 0.1661(3) 0.3020(2) 0.0610(7) Uani 1 1 d . . . . .
C007 C 0.89948(16) 0.2717(3) 0.2042(2) 0.0628(7) Uani 1 1 d . . . . .
C008 C 0.84749(17) 0.2771(3) 0.2677(2) 0.0639(7) Uani 1 1 d . . . . .
C009 C 0.65941(19) 0.6282(3) 0.4716(2) 0.0641(7) Uani 1 1 d . . . . .
C00A C 0.78395(18) 0.3841(3) 0.3576(2) 0.0651(7) Uani 1 1 d . . . . .
C00B C 0.5743(2) 0.6621(3) 0.4586(2) 0.0709(8) Uani 1 1 d . . . . .
C00C C 0.8130(2) 0.6672(3) 0.5592(2) 0.0713(8) Uani 1 1 d . . . . .
H00C H 0.859801 0.713439 0.609534 0.086 Uiso 1 1 calc R U . . .
C00D C 0.6036(2) 0.4550(3) 0.3277(2) 0.0717(8) Uani 1 1 d . . . . .
H00D H 0.613008 0.386877 0.284173 0.086 Uiso 1 1 calc R U . . .
C00E C 0.5580(2) 0.7673(3) 0.5225(2) 0.0718(8) Uani 1 1 d . . . . .
C00F C 0.80527(19) 0.0132(3) 0.2949(2) 0.0725(8) Uani 1 1 d . . . . .
H00F H 0.832535 -0.036235 0.258231 0.087 Uiso 1 1 calc R U . . .
C00G C 0.72417(19) 0.1594(4) 0.4074(2) 0.0736(8) Uani 1 1 d . . . . .
H00G H 0.698311 0.207333 0.446314 0.088 Uiso 1 1 calc R U . . .
C00H C 0.5036(2) 0.5910(3) 0.3795(2) 0.0741(8) Uani 1 1 d . . . . .
C00I C 0.8284(2) 0.5679(3) 0.4955(2) 0.0727(8) Uani 1 1 d . . . . .
H00I H 0.884907 0.550372 0.502776 0.087 Uiso 1 1 calc R U . . .
C00J C 0.7191(2) 0.0141(4) 0.3975(2) 0.0787(9) Uani 1 1 d . . . . .
H00J H 0.687732 -0.037709 0.427986 0.094 Uiso 1 1 calc R U . . .
C00K C 0.52125(19) 0.4865(4) 0.3147(2) 0.0769(9) Uani 1 1 d . . . . .
H00K H 0.475696 0.439599 0.262940 0.092 Uiso 1 1 calc R U . . .
C00L C 0.89251(19) 0.3816(4) 0.1334(2) 0.0762(9) Uani 1 1 d . . . . .
H00L H 0.854423 0.457866 0.126320 0.091 Uiso 1 1 calc R U . . .
C00M C 0.7134(2) 0.8044(3) 0.6176(2) 0.0792(9) Uani 1 1 d . . . . .
H00M H 0.758940 0.849802 0.670404 0.095 Uiso 1 1 calc R U . . .
C00N C 0.7607(2) -0.0619(4) 0.3416(2) 0.0822(9) Uani 1 1 d . . . . .
H00N H 0.757386 -0.162618 0.336975 0.099 Uiso 1 1 calc R U . . .
C00O C 0.95715(19) 0.1609(4) 0.2137(2) 0.0785(9) Uani 1 1 d . . . . .
H00O H 0.963105 0.086148 0.260718 0.094 Uiso 1 1 calc R U . . .
C00P C 0.6295(3) 0.8363(4) 0.6032(3) 0.0922(11) Uani 1 1 d . . . . .
H00P H 0.618975 0.903720 0.646329 0.111 Uiso 1 1 calc R U . . .
C00Q C 0.9408(2) 0.3797(4) 0.0736(3) 0.0872(10) Uani 1 1 d . . . . .
H00Q H 0.935242 0.454267 0.026635 0.105 Uiso 1 1 calc R U . . .
C00R C 0.9971(2) 0.2685(5) 0.0833(3) 0.0919(11) Uani 1 1 d . . . . .
H00R H 1.028968 0.266447 0.041940 0.110 Uiso 1 1 calc R U . . .
C00S C 1.0066(2) 0.1596(4) 0.1538(3) 0.0918(10) Uani 1 1 d . . . . .
H00S H 1.045942 0.085171 0.161585 0.110 Uiso 1 1 calc R U . . .
C00T C 0.4216(2) 0.6282(4) 0.3693(3) 0.0952(11) Uani 1 1 d . . . . .
H00T H 0.375078 0.581476 0.318846 0.114 Uiso 1 1 calc R U . . .
C00U C 0.4721(3) 0.8005(4) 0.5062(3) 0.0978(12) Uani 1 1 d . . . . .
H00U H 0.460814 0.870060 0.547409 0.117 Uiso 1 1 calc R U . . .
C00V C 0.4049(3) 0.7317(5) 0.4305(3) 0.1067(13) Uani 1 1 d . . . . .
H00V H 0.348293 0.754423 0.420185 0.128 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'
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
C00A N001 C006 107.7(2) . . ?
C00G N001 C006 121.6(2) . . ?
C00G N001 C00A 130.6(2) . . ?
C00A N002 C008 107.2(2) . . ?
C005 C003 C009 119.0(3) . . ?
C005 C003 C00D 123.9(2) . . ?
C00D C003 C009 117.1(2) . . ?
C00C C004 C009 117.2(3) . . ?
C00C C004 C00M 123.3(3) . . ?
C00M C004 C009 119.5(3) . . ?
C003 C005 C00A 121.3(3) . . ?
C00I C005 C003 120.2(3) . . ?
C00I C005 C00A 118.5(3) . . ?
N001 C006 C00F 117.9(2) . . ?
C008 C006 N001 104.5(2) . . ?
C008 C006 C00F 137.6(3) . . ?
C00L C007 C008 120.1(2) . . ?
C00O C007 C008 121.9(3) . . ?
C00O C007 C00L 118.0(3) . . ?
N002 C008 C007 119.5(2) . . ?
C006 C008 N002 110.5(2) . . ?
C006 C008 C007 129.9(3) . . ?
C003 C009 C004 119.6(2) . . ?
C00B C009 C003 121.0(3) . . ?
C00B C009 C004 119.4(3) . . ?
N001 C00A C005 124.6(2) . . ?
N002 C00A N001 110.0(2) . . ?
N002 C00A C005 124.8(3) . . ?
C009 C00B C00E 120.6(3) . . ?
C009 C00B C00H 119.8(3) . . ?
C00E C00B C00H 119.6(3) . . ?
C004 C00C H00C 118.7 . . ?
C00I C00C C004 122.6(3) . . ?
C00I C00C H00C 118.7 . . ?
C003 C00D H00D 118.8 . . ?
C00K C00D C003 122.4(3) . . ?
C00K C00D H00D 118.8 . . ?
C00B C00E C00P 119.3(3) . . ?
C00U C00E C00B 119.1(3) . . ?
C00U C00E C00P 121.6(3) . . ?
C006 C00F H00F 119.9 . . ?
C00N C00F C006 120.2(3) . . ?
C00N C00F H00F 119.9 . . ?
N001 C00G H00G 120.5 . . ?
C00J C00G N001 119.0(3) . . ?
C00J C00G H00G 120.5 . . ?
C00B C00H C00K 118.8(3) . . ?
C00T C00H C00B 117.8(3) . . ?
C00T C00H C00K 123.4(3) . . ?
C005 C00I H00I 119.3 . . ?
C00C C00I C005 121.4(3) . . ?
C00C C00I H00I 119.3 . . ?
C00G C00J H00J 119.2 . . ?
C00G C00J C00N 121.6(3) . . ?
C00N C00J H00J 119.2 . . ?
C00D C00K C00H 120.8(3) . . ?
C00D C00K H00K 119.6 . . ?
C00H C00K H00K 119.6 . . ?
C007 C00L H00L 119.4 . . ?
C00Q C00L C007 121.3(3) . . ?
C00Q C00L H00L 119.4 . . ?
C004 C00M H00M 120.0 . . ?
C00P C00M C004 120.0(3) . . ?
C00P C00M H00M 120.0 . . ?
C00F C00N C00J 119.7(3) . . ?
C00F C00N H00N 120.2 . . ?
C00J C00N H00N 120.2 . . ?
C007 C00O H00O 119.6 . . ?
C007 C00O C00S 120.7(3) . . ?
C00S C00O H00O 119.6 . . ?
C00E C00P H00P 119.4 . . ?
C00M C00P C00E 121.1(3) . . ?
C00M C00P H00P 119.4 . . ?
C00L C00Q H00Q 120.0 . . ?
C00R C00Q C00L 120.0(3) . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R H00R 119.9 . . ?
C00Q C00R C00S 120.1(3) . . ?
C00S C00R H00R 119.9 . . ?
C00O C00S H00S 120.1 . . ?
C00R C00S C00O 119.8(3) . . ?
C00R C00S H00S 120.1 . . ?
C00H C00T H00T 118.5 . . ?
C00H C00T C00V 123.1(4) . . ?
C00V C00T H00T 118.5 . . ?
C00E C00U H00U 119.6 . . ?
C00V C00U C00E 120.8(3) . . ?
C00V C00U H00U 119.6 . . ?
C00T C00V H00V 120.2 . . ?
C00U C00V C00T 119.6(3) . . ?
C00U C00V H00V 120.2 . . ?
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
N001 C006 1.410(3) . ?
N001 C00A 1.388(3) . ?
N001 C00G 1.382(3) . ?
N002 C008 1.385(3) . ?
N002 C00A 1.319(3) . ?
C003 C005 1.397(4) . ?
C003 C009 1.439(4) . ?
C003 C00D 1.434(4) . ?
C004 C009 1.447(4) . ?
C004 C00C 1.383(4) . ?
C004 C00M 1.432(4) . ?
C005 C00A 1.484(4) . ?
C005 C00I 1.371(4) . ?
C006 C008 1.379(4) . ?
C006 C00F 1.412(4) . ?
C007 C008 1.471(4) . ?
C007 C00L 1.388(4) . ?
C007 C00O 1.378(4) . ?
C009 C00B 1.405(4) . ?
C00B C00E 1.416(4) . ?
C00B C00H 1.430(4) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.369(4) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.356(4) . ?
C00E C00P 1.438(5) . ?
C00E C00U 1.406(5) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.361(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.345(4) . ?
C00H C00K 1.432(4) . ?
C00H C00T 1.373(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.420(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.375(4) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.377(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.391(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.365(5) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.372(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.380(5) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.366(5) . ?
C00V H00V 0.9300 . ?
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
N001 C006 C008 N002 0.9(3) . . . . ?
N001 C006 C008 C007 -179.7(3) . . . . ?
N001 C006 C00F C00N 0.3(4) . . . . ?
N001 C00G C00J C00N 2.3(5) . . . . ?
C003 C005 C00A N001 -65.3(4) . . . . ?
C003 C005 C00A N002 124.3(3) . . . . ?
C003 C005 C00I C00C 2.7(4) . . . . ?
C003 C009 C00B C00E -179.2(2) . . . . ?
C003 C009 C00B C00H 0.3(4) . . . . ?
C003 C00D C00K C00H 0.2(5) . . . . ?
C004 C009 C00B C00E 0.2(4) . . . . ?
C004 C009 C00B C00H 179.7(2) . . . . ?
C004 C00C C00I C005 -1.4(4) . . . . ?
C004 C00M C00P C00E 0.3(5) . . . . ?
C005 C003 C009 C004 -0.1(4) . . . . ?
C005 C003 C009 C00B 179.3(2) . . . . ?
C005 C003 C00D C00K -179.5(3) . . . . ?
C006 N001 C00A N002 1.2(3) . . . . ?
C006 N001 C00A C005 -170.5(3) . . . . ?
C006 N001 C00G C00J -1.9(4) . . . . ?
C006 C00F C00N C00J 0.0(5) . . . . ?
C007 C00L C00Q C00R 0.0(5) . . . . ?
C007 C00O C00S C00R -1.0(5) . . . . ?
C008 N002 C00A N001 -0.6(3) . . . . ?
C008 N002 C00A C005 171.0(3) . . . . ?
C008 C006 C00F C00N 179.7(3) . . . . ?
C008 C007 C00L C00Q 179.5(3) . . . . ?
C008 C007 C00O C00S -179.0(3) . . . . ?
C009 C003 C005 C00A 178.7(2) . . . . ?
C009 C003 C005 C00I -1.9(4) . . . . ?
C009 C003 C00D C00K -0.3(4) . . . . ?
C009 C004 C00C C00I -0.5(4) . . . . ?
C009 C004 C00M C00P -1.8(4) . . . . ?
C009 C00B C00E C00P -1.8(4) . . . . ?
C009 C00B C00E C00U 178.9(3) . . . . ?
C009 C00B C00H C00K -0.3(4) . . . . ?
C009 C00B C00H C00T -179.7(3) . . . . ?
C00A N001 C006 C008 -1.2(3) . . . . ?
C00A N001 C006 C00F 178.4(2) . . . . ?
C00A N001 C00G C00J -179.1(3) . . . . ?
C00A N002 C008 C006 -0.2(3) . . . . ?
C00A N002 C008 C007 -179.7(2) . . . . ?
C00A C005 C00I C00C -177.9(3) . . . . ?
C00B C00E C00P C00M 1.5(5) . . . . ?
C00B C00E C00U C00V 0.6(5) . . . . ?
C00B C00H C00K C00D 0.1(4) . . . . ?
C00B C00H C00T C00V 1.0(5) . . . . ?
C00C C004 C009 C003 1.3(4) . . . . ?
C00C C004 C009 C00B -178.2(2) . . . . ?
C00C C004 C00M C00P 177.9(3) . . . . ?
C00D C003 C005 C00A -2.1(4) . . . . ?
C00D C003 C005 C00I 177.4(3) . . . . ?
C00D C003 C009 C004 -179.4(2) . . . . ?
C00D C003 C009 C00B 0.0(4) . . . . ?
C00E C00B C00H C00K 179.1(3) . . . . ?
C00E C00B C00H C00T -0.2(4) . . . . ?
C00E C00U C00V C00T 0.1(6) . . . . ?
C00F C006 C008 N002 -178.6(3) . . . . ?
C00F C006 C008 C007 0.8(6) . . . . ?
C00G N001 C006 C008 -179.0(2) . . . . ?
C00G N001 C006 C00F 0.6(4) . . . . ?
C00G N001 C00A N002 178.6(3) . . . . ?
C00G N001 C00A C005 7.0(5) . . . . ?
C00G C00J C00N C00F -1.4(5) . . . . ?
C00H C00B C00E C00P 178.8(3) . . . . ?
C00H C00B C00E C00U -0.5(4) . . . . ?
C00H C00T C00V C00U -0.9(6) . . . . ?
C00I C005 C00A N001 115.3(3) . . . . ?
C00I C005 C00A N002 -55.1(4) . . . . ?
C00K C00H C00T C00V -178.4(3) . . . . ?
C00L C007 C008 N002 -35.7(4) . . . . ?
C00L C007 C008 C006 145.0(3) . . . . ?
C00L C007 C00O C00S -0.2(5) . . . . ?
C00L C00Q C00R C00S -1.1(5) . . . . ?
C00M C004 C009 C003 -179.0(2) . . . . ?
C00M C004 C009 C00B 1.6(4) . . . . ?
C00M C004 C00C C00I 179.8(3) . . . . ?
C00O C007 C008 N002 143.1(3) . . . . ?
C00O C007 C008 C006 -36.3(4) . . . . ?
C00O C007 C00L C00Q 0.7(5) . . . . ?
C00P C00E C00U C00V -178.7(3) . . . . ?
C00Q C00R C00S C00O 1.6(5) . . . . ?
C00T C00H C00K C00D 179.4(3) . . . . ?
C00U C00E C00P C00M -179.2(3) . . . . ?
