#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:12:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127061.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_7127061
loop_
_publ_author_name
'Yang, Yurong'
'Zhang, Kaixin'
'Yang, Jian'
'Zhu, Guoxun'
'Chen, Weijie'
'Zhang, Chao'
'Zhou, Zhi'
'Yi, Wei'
_publ_section_title
;
 Ru(II)-Catalyzed and acidity-controlled tunable [5+1]/[5+2] annulation
 for building ring-fused quinazolines and 1,3-benzodiazepines.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11315
_journal_page_last               11318
_journal_paper_doi               10.1039/d0cc04041j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C26 H23 N3'
_chemical_formula_sum            'C26 H23 N3'
_chemical_formula_weight         377.47
_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     dual
_audit_creation_date             2019-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8745(4)
_cell_length_b                   9.2268(2)
_cell_length_c                   14.3520(3)
_cell_measurement_reflns_used    19792
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1040
_cell_measurement_theta_min      3.0700
_cell_volume                     1928.65(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -25.00   0.50    0.05    --  -46.37 -72.00-116.00  186
  2  ω    -68.00  27.00   0.50    0.05    --  -46.37  72.00  13.00  190
  3  ω     25.00 118.00   0.50    0.05    --   46.37  72.00  13.00  186
  4  ω    -25.00  68.00   0.50    0.05    --   46.37 -72.00-116.00  186
  5  ω   -122.00 -27.00   0.50    0.20    -- -100.00  72.00  13.00  190
  6  ω   -173.00 -78.00   0.50    0.20    -- -100.00 -72.00-116.00  190
  7  ω     34.00 129.00   0.50    0.20    --  107.00 -72.00-116.00  190
  8  ω     85.00 178.00   0.50    0.20    --  107.00  72.00  13.00  186
  9  ω   -118.00 -71.00   0.50    0.05    --  -46.37-125.00  30.00   94
 10  ω     32.00 120.00   0.50    0.05    --   46.37  38.00 150.00  176
 11  ω   -115.00 -25.00   0.50    0.20    -- -100.00  30.00-120.00  180
 12  ω   -173.00 -81.00   0.50    0.20    -- -100.00 -94.00 120.00  184
 13  ω   -172.00 -85.00   0.50    0.20    -- -100.00 -45.00 -60.00  174
 14  ω     93.00 178.00   0.50    0.20    --  107.00  45.00  60.00  170
 15  ω     89.00 178.00   0.50    0.20    --  107.00  15.00-120.00  178
 16  ω     90.00 178.00   0.50    0.20    --  107.00  61.00 -30.00  176
 17  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00 -60.00  150
 18  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00-150.00  150
 19  ω     92.00 178.00   0.50    0.20    --  107.00  30.00-180.00  172
 20  ω     83.00 178.00   0.50    0.20    --  107.00  77.00  90.00  190
 21  ω     92.00 178.00   0.50    0.20    --  107.00  30.00 150.00  172
 22  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00-120.00  150
 23  ω     35.00 122.00   0.50    0.20    --  107.00 -45.00-120.00  174
 24  ω     34.00 117.00   0.50    0.20    --  107.00-125.00  90.00  166
 25  ω     93.00 178.00   0.50    0.20    --  107.00  45.00 150.00  170
 26  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00 120.00  150
 27  ω     89.00 178.00   0.50    0.20    --  107.00  15.00 120.00  178
 28  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00 150.00  150
 29  ω     34.00 117.00   0.50    0.20    --  107.00-125.00   0.00  166
 30  ω     34.00 109.00   0.50    0.20    --  107.00 -94.00  90.00  150
 31  ω     23.00 114.00   0.50    0.05    --   46.37  77.00-180.00  182
 32  ω     30.00 118.00   0.50    0.05    --   46.37  57.00 -60.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0917103000
_diffrn_orient_matrix_UB_12      -0.0831486000
_diffrn_orient_matrix_UB_13      -0.0209999000
_diffrn_orient_matrix_UB_21      -0.0396336000
_diffrn_orient_matrix_UB_22      0.1051944000
_diffrn_orient_matrix_UB_23      0.0646725000
_diffrn_orient_matrix_UB_31      -0.0347683000
_diffrn_orient_matrix_UB_32      0.0994788000
_diffrn_orient_matrix_UB_33      -0.0859717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.394
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0631
_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)+(0.0680P)²+1.5704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3669
_reflns_number_total             4047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04041j2.cif
_cod_data_source_block           le_0506_190513
_cod_depositor_comments
'Adding full bibliography for 7127060--7127061.cif.'
_cod_database_code               7127061
_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.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.842
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00R(H00N,H00R), C00T(H00V,H00W)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00N(H00B,H00D,H00G), C00S(H00S,H00T,H00U)
;
_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 2.286
_oxdiff_exptl_absorpt_empirical_full_min 0.487
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 0.74360(10) 0.34017(15) 0.43123(11) 0.0231(3) Uani 1 1 d . . . . .
N002 N 0.57934(10) 0.36369(16) 0.38469(11) 0.0262(3) Uani 1 1 d . . . . .
N003 N 0.65915(10) 0.14980(16) 0.36186(11) 0.0262(3) Uani 1 1 d . . . . .
C004 C 0.80610(12) 0.23204(18) 0.41962(12) 0.0229(4) Uani 1 1 d . . . . .
C005 C 0.65793(12) 0.28559(19) 0.39163(13) 0.0238(4) Uani 1 1 d . . . . .
C006 C 0.75195(12) 0.11464(19) 0.37822(13) 0.0242(4) Uani 1 1 d . . . . .
C007 C 0.76093(12) 0.57471(18) 0.31007(13) 0.0250(4) Uani 1 1 d . . . . .
C008 C 0.56581(12) 0.51413(19) 0.38830(13) 0.0250(4) Uani 1 1 d . . . . .
C009 C 0.63081(12) 0.62642(19) 0.39888(13) 0.0251(4) Uani 1 1 d . . . . .
C00A C 0.73254(12) 0.60253(19) 0.40536(13) 0.0249(4) Uani 1 1 d . . . . .
H00A H 0.764114 0.690787 0.432423 0.030 Uiso 1 1 calc R . . . .
C00B C 0.81399(12) 0.48993(19) 0.56272(13) 0.0253(4) Uani 1 1 d . . . . .
C00C C 0.69831(13) 0.54756(19) 0.22608(14) 0.0275(4) Uani 1 1 d . . . . .
H00C H 0.635718 0.550114 0.225645 0.033 Uiso 1 1 calc R . . . .
C00D C 0.47227(12) 0.5432(2) 0.37676(13) 0.0279(4) Uani 1 1 d . . . . .
C00E C 0.79551(13) -0.01153(19) 0.35710(13) 0.0270(4) Uani 1 1 d . . . . .
H00E H 0.761540 -0.091381 0.330577 0.032 Uiso 1 1 calc R . . . .
C00F C 0.59685(13) 0.7677(2) 0.40351(13) 0.0272(4) Uani 1 1 d . . . . .
H00F H 0.638017 0.844799 0.412375 0.033 Uiso 1 1 calc R . . . .
C00G C 0.76681(12) 0.47920(18) 0.47353(13) 0.0240(4) Uani 1 1 d . . . . .
C00H C 0.85439(13) 0.5706(2) 0.30865(14) 0.0281(4) Uani 1 1 d . . . . .
H00H H 0.897169 0.589090 0.364281 0.034 Uiso 1 1 calc R . . . .
C00I C 0.90092(12) 0.23042(19) 0.43831(13) 0.0257(4) Uani 1 1 d . . . . .
H00I H 0.935162 0.310120 0.464650 0.031 Uiso 1 1 calc R . . . .
C00J C 0.94254(13) 0.1046(2) 0.41599(13) 0.0281(4) Uani 1 1 d . . . . .
H00J H 1.006284 0.099492 0.427396 0.034 Uiso 1 1 calc R . . . .
C00K C 0.89066(13) -0.0150(2) 0.37661(13) 0.0282(4) Uani 1 1 d . . . . .
H00K H 0.920611 -0.098551 0.363240 0.034 Uiso 1 1 calc R . . . .
C00L C 0.72837(14) 0.5165(2) 0.14248(14) 0.0303(4) Uani 1 1 d . . . . .
H00L H 0.685789 0.498813 0.086593 0.036 Uiso 1 1 calc R . . . .
C00M C 0.82129(14) 0.5119(2) 0.14218(15) 0.0303(4) Uani 1 1 d . . . . .
H00M H 0.841333 0.490478 0.086436 0.036 Uiso 1 1 calc R . . . .
C00N C 0.83615(13) 0.3611(2) 0.62779(14) 0.0303(4) Uani 1 1 d . . . . .
H00B H 0.800419 0.279272 0.600398 0.045 Uiso 1 1 calc GR . . . .
H00D H 0.821873 0.383260 0.688509 0.045 Uiso 1 1 calc GR . . . .
H00G H 0.900283 0.338516 0.635935 0.045 Uiso 1 1 calc GR . . . .
C00O C 0.50424(13) 0.7962(2) 0.39533(14) 0.0305(4) Uani 1 1 d . . . . .
H00O H 0.484427 0.891023 0.399989 0.037 Uiso 1 1 calc R . . . .
C00P C 0.44067(13) 0.6840(2) 0.38020(14) 0.0312(4) Uani 1 1 d . . . . .
H00P H 0.378187 0.702983 0.372538 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.88434(13) 0.5396(2) 0.22578(15) 0.0314(4) Uani 1 1 d . . . . .
H00Q H 0.946892 0.537200 0.226025 0.038 Uiso 1 1 calc R . . . .
C00R C 0.49048(12) 0.2872(2) 0.35765(14) 0.0280(4) Uani 1 1 d . . . . .
H00N H 0.485446 0.211198 0.403008 0.034 Uiso 1 1 calc R . . . .
H00R H 0.483705 0.244640 0.294811 0.034 Uiso 1 1 calc R . . . .
C00S C 0.84875(14) 0.6317(2) 0.60787(14) 0.0320(4) Uani 1 1 d . . . . .
H00S H 0.846209 0.704099 0.559363 0.048 Uiso 1 1 calc GR . . . .
H00T H 0.911060 0.620250 0.641532 0.048 Uiso 1 1 calc GR . . . .
H00U H 0.811177 0.661245 0.651528 0.048 Uiso 1 1 calc GR . . . .
C00T C 0.41785(13) 0.4052(2) 0.35869(14) 0.0324(4) Uani 1 1 d . . . . .
H00V H 0.374762 0.409216 0.298149 0.039 Uiso 1 1 calc R . . . .
H00W H 0.384219 0.387329 0.408808 0.039 Uiso 1 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'
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
_geom_angle_publ_flag
C004 N001 C00G 125.58(14) . . ?
C005 N001 C004 105.75(14) . . ?
C005 N001 C00G 128.65(15) . . ?
C005 N002 C008 130.42(15) . . ?
C005 N002 C00R 118.40(15) . . ?
C008 N002 C00R 110.74(15) . . ?
C005 N003 C006 104.14(14) . . ?
N001 C004 C006 105.21(15) . . ?
C00I C004 N001 131.52(16) . . ?
C00I C004 C006 123.22(16) . . ?
N002 C005 N001 123.01(16) . . ?
N003 C005 N001 113.94(15) . . ?
N003 C005 N002 123.05(16) . . ?
N003 C006 C004 110.80(15) . . ?
N003 C006 C00E 130.30(17) . . ?
C00E C006 C004 118.86(16) . . ?
C00C C007 C00A 123.16(16) . . ?
C00C C007 C00H 118.52(17) . . ?
C00H C007 C00A 118.26(16) . . ?
C009 C008 N002 129.22(16) . . ?
C00D C008 N002 109.45(16) . . ?
C00D C008 C009 121.31(17) . . ?
C008 C009 C00A 123.86(16) . . ?
C008 C009 C00F 116.34(17) . . ?
C00F C009 C00A 119.80(16) . . ?
C007 C00A H00A 107.2 . . ?
C009 C00A C007 115.02(15) . . ?
C009 C00A H00A 107.2 . . ?
C009 C00A C00G 110.43(14) . . ?
C00G C00A C007 109.38(14) . . ?
C00G C00A H00A 107.2 . . ?
C00G C00B C00N 122.89(16) . . ?
C00G C00B C00S 123.11(16) . . ?
C00S C00B C00N 113.99(16) . . ?
C007 C00C H00C 119.7 . . ?
C007 C00C C00L 120.59(17) . . ?
C00L C00C H00C 119.7 . . ?
C008 C00D C00T 110.30(16) . . ?
C00P C00D C008 120.94(18) . . ?
C00P C00D C00T 128.74(17) . . ?
C006 C00E H00E 120.8 . . ?
C00K C00E C006 118.38(17) . . ?
C00K C00E H00E 120.8 . . ?
C009 C00F H00F 118.9 . . ?
C00O C00F C009 122.23(18) . . ?
C00O C00F H00F 118.9 . . ?
N001 C00G C00A 112.19(15) . . ?
C00B C00G N001 120.57(16) . . ?
C00B C00G C00A 127.23(16) . . ?
C007 C00H H00H 119.5 . . ?
C00Q C00H C007 120.96(18) . . ?
C00Q C00H H00H 119.5 . . ?
C004 C00I H00I 121.6 . . ?
C004 C00I C00J 116.84(17) . . ?
C00J C00I H00I 121.6 . . ?
C00I C00J H00J 119.4 . . ?
C00I C00J C00K 121.29(17) . . ?
C00K C00J H00J 119.4 . . ?
C00E C00K C00J 121.38(17) . . ?
C00E C00K H00K 119.3 . . ?
C00J C00K H00K 119.3 . . ?
C00C C00L H00L 119.8 . . ?
C00M C00L C00C 120.32(18) . . ?
C00M C00L H00L 119.8 . . ?
C00L C00M H00M 120.3 . . ?
C00L C00M C00Q 119.44(18) . . ?
C00Q C00M H00M 120.3 . . ?
C00B C00N H00B 109.5 . . ?
C00B C00N H00D 109.5 . . ?
C00B C00N H00G 109.5 . . ?
H00B C00N H00D 109.5 . . ?
H00B C00N H00G 109.5 . . ?
H00D C00N H00G 109.5 . . ?
C00F C00O H00O 119.8 . . ?
C00F C00O C00P 120.42(18) . . ?
C00P C00O H00O 119.8 . . ?
C00D C00P C00O 118.63(17) . . ?
C00D C00P H00P 120.7 . . ?
C00O C00P H00P 120.7 . . ?
C00H C00Q C00M 120.17(18) . . ?
C00H C00Q H00Q 119.9 . . ?
C00M C00Q H00Q 119.9 . . ?
N002 C00R H00N 110.8 . . ?
N002 C00R H00R 110.8 . . ?
N002 C00R C00T 104.61(15) . . ?
H00N C00R H00R 108.9 . . ?
C00T C00R H00N 110.8 . . ?
C00T C00R H00R 110.8 . . ?
C00B C00S H00S 109.5 . . ?
C00B C00S H00T 109.5 . . ?
C00B C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C00D C00T C00R 104.31(15) . . ?
C00D C00T H00V 110.9 . . ?
C00D C00T H00W 110.9 . . ?
C00R C00T H00V 110.9 . . ?
C00R C00T H00W 110.9 . . ?
H00V C00T H00W 108.9 . . ?
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 C004 1.397(2) . ?
N001 C005 1.381(2) . ?
N001 C00G 1.431(2) . ?
N002 C005 1.360(2) . ?
N002 C008 1.405(2) . ?
N002 C00R 1.479(2) . ?
N003 C005 1.325(2) . ?
N003 C006 1.391(2) . ?
C004 C006 1.407(2) . ?
C004 C00I 1.381(2) . ?
C006 C00E 1.395(2) . ?
C007 C00A 1.533(2) . ?
C007 C00C 1.388(3) . ?
C007 C00H 1.395(3) . ?
C008 C009 1.404(3) . ?
C008 C00D 1.394(3) . ?
C009 C00A 1.513(2) . ?
C009 C00F 1.405(2) . ?
C00A H00A 0.9800 . ?
C00A C00G 1.520(2) . ?
C00B C00G 1.333(3) . ?
C00B C00N 1.507(3) . ?
C00B C00S 1.504(2) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.393(3) . ?
C00D C00P 1.386(3) . ?
C00D C00T 1.503(3) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.386(3) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.384(3) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.382(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.383(3) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.398(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.384(3) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.388(3) . ?
C00N H00B 0.9600 . ?
C00N H00D 0.9600 . ?
C00N H00G 0.9600 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.389(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00N 0.9700 . ?
C00R H00R 0.9700 . ?
C00R C00T 1.536(3) . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?
C00S H00U 0.9600 . ?
C00T H00V 0.9700 . ?
C00T H00W 0.9700 . ?
