#------------------------------------------------------------------------------
#$Date: 2020-07-31 02:21:17 +0300 (Fri, 31 Jul 2020) $
#$Revision: 254686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038629.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_4038629
loop_
_publ_author_name
'Chen, Zhan'
'Jin, Shengnan'
'Jiang, Wenyao'
'Zhu, Feimin'
'Chen, Yuqi'
'Zhao, Yingwei'
_publ_section_title
;
 Multicomponent Synthesis of Iminocoumarins via Rhodium-Catalyzed C-H Bond
 Activation.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01303
_journal_year                    2020
_chemical_formula_moiety         'C28 H20 Br N O3 S'
_chemical_formula_sum            'C28 H20 Br N O3 S'
_chemical_formula_weight         530.45
_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_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_cell_angle_alpha                104.269(6)
_cell_angle_beta                 101.676(5)
_cell_angle_gamma                98.093(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2380(7)
_cell_length_b                   11.0371(9)
_cell_length_c                   12.9522(7)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.8900
_cell_measurement_theta_min      3.8240
_cell_volume                     1227.84(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -32.00  46.00   1.00    3.50    --  -16.28  57.00 -60.00   78
  2  ω     37.00  76.00   1.00    3.50    --   15.49  57.00-120.00   39
  3  ω     -1.00  81.00   1.00    3.50    --   15.49  57.00-150.00   82
  4  ω    -25.00  18.00   1.00    3.50    --  -16.28 -99.00   0.00   43
  5  ω    -48.00  42.00   1.00    3.50    --   15.49 -77.00  90.00   90
  6  ω     35.00  81.00   1.00    3.50    --   15.49 178.00  90.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0757766000
_diffrn_orient_matrix_UB_12      -0.0004778000
_diffrn_orient_matrix_UB_13      0.0033082000
_diffrn_orient_matrix_UB_21      -0.0242537000
_diffrn_orient_matrix_UB_22      -0.0202839000
_diffrn_orient_matrix_UB_23      -0.0582131000
_diffrn_orient_matrix_UB_31      -0.0086742000
_diffrn_orient_matrix_UB_32      -0.0645786000
_diffrn_orient_matrix_UB_33      0.0009247000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10172
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47688
_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_density_diffrn    1.4347
_exptl_crystal_description       block
_exptl_crystal_F_000             539.9112
_refine_diff_density_max         0.3740
_refine_diff_density_min         -0.6185
_refine_diff_density_rms         0.1101
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.7166
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+0.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3105
_reflns_number_total             4300
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jo0c01303_si_001.cif
_cod_data_source_block           exp_5457
_cod_original_cell_volume        1227.83(16)
_cod_database_code               4038629
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00J(H00J), C00G(H00G), C00Q(H00Q), C00T(H00T), C00P(H00P),
 C00L(H00L), C00H(H00H), C00K(H00K), C00W(H00W), C00V(H00V), C00R(H00R),
 C00I(H00I), C00S(H00S), C00X(H00X), C00U(H00U), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00Y(H00a,H00b,H00c)
;
_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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.596
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Br01 Br 0.72959(4) 0.07418(5) 0.03963(3) 0.0838(2) Uani 1.000000 .
S002 S 0.77756(9) 0.49367(7) 0.71781(6) 0.0415(2) Uani 1.000000 .
O003 O 0.7362(2) 0.33479(19) 0.50481(16) 0.0460(6) Uani 1.000000 .
O004 O 0.9074(2) 0.4401(2) 0.74679(19) 0.0586(6) Uani 1.000000 .
O005 O 0.7915(3) 0.5906(2) 0.66283(18) 0.0604(7) Uani 1.000000 .
N006 N 0.6276(3) 0.3824(2) 0.64907(18) 0.0386(6) Uani 1.000000 .
C007 C 0.4760(3) 0.1548(3) 0.3813(2) 0.0323(7) Uani 1.000000 .
C008 C 0.4804(3) 0.2251(3) 0.4841(2) 0.0334(7) Uani 1.000000 .
C009 C 0.6059(3) 0.1770(3) 0.3345(2) 0.0337(7) Uani 1.000000 .
C00A C 0.3424(3) 0.0573(3) 0.3103(2) 0.0324(7) Uani 1.000000 .
C00B C 0.7306(3) 0.2702(3) 0.3986(2) 0.0394(7) Uani 1.000000 .
C00C C 0.6169(3) 0.3182(3) 0.5502(2) 0.0363(7) Uani 1.000000 .
C00D C 0.3491(3) 0.2151(3) 0.5352(2) 0.0361(7) Uani 1.000000 .
C00E C 0.7197(3) 0.5552(3) 0.8378(2) 0.0378(7) Uani 1.000000 .
C00F C 0.7294(3) 0.1517(3) 0.1869(2) 0.0460(8) Uani 1.000000 .
C00G C 0.6073(3) 0.1181(3) 0.2263(2) 0.0412(8) Uani 1.000000 .
C00H C 0.3482(4) -0.0706(3) 0.2796(2) 0.0475(8) Uani 1.000000 .
C00I C 0.2848(4) 0.3193(3) 0.5649(3) 0.0502(9) Uani 1.000000 .
C00J C 0.8548(4) 0.3032(3) 0.3592(3) 0.0504(9) Uani 1.000000 .
C00K C 0.2869(4) 0.0994(3) 0.5487(2) 0.0478(9) Uani 1.000000 .
C00L C 0.2247(4) -0.1600(3) 0.2118(3) 0.0556(10) Uani 1.000000 .
C00M C 0.8530(4) 0.2439(3) 0.2531(3) 0.0540(9) Uani 1.000000 .
C00N C 0.7926(4) 0.5434(3) 0.9370(3) 0.0523(9) Uani 1.000000 .
C00O C 0.6296(4) 0.6572(3) 1.0282(3) 0.0532(9) Uani 1.000000 .
C00P C 0.0960(4) -0.1228(4) 0.1729(3) 0.0633(11) Uani 1.000000 .
C00Q C 0.2106(4) 0.0934(3) 0.2715(3) 0.0564(9) Uani 1.000000 .
C00R C 0.1590(4) 0.3092(5) 0.6075(3) 0.0687(11) Uani 1.000000 .
C00S C 0.6021(5) 0.6183(4) 0.8337(3) 0.0653(10) Uani 1.000000 .
C00T C 0.0878(4) 0.0023(4) 0.2016(3) 0.0731(12) Uani 1.000000 .
C00U C 0.7474(4) 0.5952(4) 1.0314(3) 0.0597(10) Uani 1.000000 .
C00V C 0.0991(4) 0.1950(5) 0.6208(3) 0.0743(13) Uani 1.000000 .
C00W C 0.1622(4) 0.0913(4) 0.5931(3) 0.0649(12) Uani 1.000000 .
C00X C 0.5587(5) 0.6680(4) 0.9282(3) 0.0726(11) Uani 1.000000 .
C00Y C 0.5796(5) 0.7140(4) 1.1304(3) 0.0843(14) Uani 1.000000 .
H00M H 0.9350(4) 0.2655(3) 0.2251(3) 0.0648(11) Uiso 1.000000 R
H00J H 0.9379(4) 0.3645(3) 0.4043(3) 0.0605(11) Uiso 1.000000 R
H00G H 0.5253(3) 0.0559(3) 0.1809(2) 0.0495(9) Uiso 1.000000 R
H00Q H 0.2035(4) 0.1789(3) 0.2920(3) 0.0677(11) Uiso 1.000000 R
H00T H -0.0007(4) 0.0274(4) 0.1742(3) 0.0877(14) Uiso 1.000000 R
H00P H 0.0131(4) -0.1832(4) 0.1264(3) 0.0759(13) Uiso 1.000000 R
H00L H 0.2297(4) -0.2460(3) 0.1927(3) 0.0667(12) Uiso 1.000000 R
H00H H 0.4367(4) -0.0967(3) 0.3050(2) 0.0570(10) Uiso 1.000000 R
H00K H 0.3286(4) 0.0279(3) 0.5282(2) 0.0573(10) Uiso 1.000000 R
H00W H 0.1218(4) 0.0146(4) 0.6038(3) 0.0778(14) Uiso 1.000000 R
H00V H 0.0144(4) 0.1882(5) 0.6490(3) 0.0892(15) Uiso 1.000000 R
H00R H 0.1155(4) 0.3798(5) 0.6270(3) 0.0825(13) Uiso 1.000000 R
H00I H 0.3260(4) 0.3970(3) 0.5563(3) 0.0602(10) Uiso 1.000000 R
H00S H 0.5518(5) 0.6276(4) 0.7671(3) 0.0784(13) Uiso 1.000000 R
H00X H 0.4785(5) 0.7103(4) 0.9241(3) 0.0871(14) Uiso 1.000000 R
H00U H 0.7986(4) 0.5874(4) 1.0983(3) 0.0716(12) Uiso 1.000000 R
H00N H 0.8725(4) 0.5006(3) 0.9411(3) 0.0627(11) Uiso 1.000000 R
H00a H 0.603(3) 0.6669(17) 1.1826(9) 0.126(2) Uiso 1.000000 GR
H00b H 0.631(2) 0.8015(9) 1.1620(13) 0.126(2) Uiso 1.000000 GR
H00c H 0.4726(7) 0.710(2) 1.1115(5) 0.126(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O005 S002 O004 117.75(14) . . ?
N006 S002 O004 111.72(14) . . ?
N006 S002 O005 109.52(13) . . ?
C00E S002 O004 108.34(14) . . ?
C00E S002 O005 108.35(14) . . ?
C00E S002 N006 99.55(12) . . ?
C00C O003 C00B 122.1(2) . . ?
C00C N006 S002 120.7(2) . . ?
C009 C007 C008 119.6(2) . . ?
C00A C007 C008 123.1(2) . . ?
C00A C007 C009 117.2(2) . . ?
C00C C008 C007 120.2(2) . . ?
C00D C008 C007 123.1(2) . . ?
C00D C008 C00C 116.7(3) . . ?
C00B C009 C007 118.1(3) . . ?
C00G C009 C007 124.0(3) . . ?
C00G C009 C00B 117.7(3) . . ?
C00H C00A C007 121.4(3) . . ?
C00Q C00A C007 120.2(3) . . ?
C00Q C00A C00H 118.4(3) . . ?
C009 C00B O003 121.2(2) . . ?
C00J C00B O003 116.5(3) . . ?
C00J C00B C009 122.3(3) . . ?
N006 C00C O003 119.5(2) . . ?
C008 C00C O003 118.5(2) . . ?
C008 C00C N006 122.0(3) . . ?
C00I C00D C008 120.0(3) . . ?
C00K C00D C008 120.6(3) . . ?
C00K C00D C00I 119.3(3) . . ?
C00N C00E S002 120.9(3) . . ?
C00S C00E S002 120.1(2) . . ?
C00S C00E C00N 119.0(3) . . ?
C00G C00F Br01 120.0(2) . . ?
C00M C00F Br01 118.9(2) . . ?
C00M C00F C00G 121.0(3) . . ?
C00F C00G C009 120.1(3) . . ?
H00G C00G C009 119.96(16) . . ?
H00G C00G C00F 119.96(18) . . ?
C00L C00H C00A 120.9(3) . . ?
H00H C00H C00A 119.53(18) . . ?
H00H C00H C00L 119.5(2) . . ?
C00R C00I C00D 120.4(3) . . ?
H00I C00I C00D 119.82(17) . . ?
H00I C00I C00R 119.8(2) . . ?
C00M C00J C00B 118.7(3) . . ?
H00J C00J C00B 120.63(18) . . ?
H00J C00J C00M 120.63(18) . . ?
C00W C00K C00D 119.6(4) . . ?
H00K C00K C00D 120.18(19) . . ?
H00K C00K C00W 120.2(3) . . ?
C00P C00L C00H 120.0(3) . . ?
H00L C00L C00H 120.0(2) . . ?
H00L C00L C00P 120.0(2) . . ?
C00J C00M C00F 120.2(3) . . ?
H00M C00M C00F 119.89(18) . . ?
H00M C00M C00J 119.89(18) . . ?
C00U C00N C00E 120.1(3) . . ?
H00N C00N C00E 119.9(2) . . ?
H00N C00N C00U 119.9(2) . . ?
C00X C00O C00U 117.3(3) . . ?
C00Y C00O C00U 122.0(3) . . ?
C00Y C00O C00X 120.7(4) . . ?
C00T C00P C00L 120.2(3) . . ?
H00P C00P C00L 119.9(2) . . ?
H00P C00P C00T 119.9(2) . . ?
C00T C00Q C00A 120.0(3) . . ?
H00Q C00Q C00A 120.02(18) . . ?
H00Q C00Q C00T 120.0(2) . . ?
C00V C00R C00I 119.8(4) . . ?
H00R C00R C00I 120.1(2) . . ?
H00R C00R C00V 120.1(3) . . ?
C00X C00S C00E 119.8(3) . . ?
H00S C00S C00E 120.09(18) . . ?
H00S C00S C00X 120.1(2) . . ?
C00Q C00T C00P 120.5(4) . . ?
H00T C00T C00P 119.8(2) . . ?
H00T C00T C00Q 119.8(2) . . ?
C00O C00U C00N 121.5(3) . . ?
H00U C00U C00N 119.2(2) . . ?
H00U C00U C00O 119.2(2) . . ?
C00W C00V C00R 120.7(3) . . ?
H00V C00V C00R 119.7(3) . . ?
H00V C00V C00W 119.7(2) . . ?
C00V C00W C00K 120.2(4) . . ?
H00W C00W C00K 119.9(3) . . ?
H00W C00W C00V 119.9(2) . . ?
C00S C00X C00O 122.3(4) . . ?
H00X C00X C00O 118.9(2) . . ?
H00X C00X C00S 118.9(2) . . ?
H00a C00Y C00O 109.5 . . ?
H00b C00Y C00O 109.5 . . ?
H00b C00Y H00a 109.5 . . ?
H00c C00Y C00O 109.5 . . ?
H00c C00Y H00a 109.5 . . ?
H00c C00Y H00b 109.5 . . ?
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
Br01 C00F 1.889(3) . ?
S002 O004 1.434(2) . ?
S002 O005 1.429(2) . ?
S002 N006 1.644(2) . ?
S002 C00E 1.755(3) . ?
O003 C00B 1.371(3) . ?
O003 C00C 1.361(3) . ?
N006 C00C 1.278(4) . ?
C007 C008 1.355(4) . ?
C007 C009 1.467(4) . ?
C007 C00A 1.486(4) . ?
C008 C00C 1.464(4) . ?
C008 C00D 1.498(4) . ?
C009 C00B 1.391(4) . ?
C009 C00G 1.396(4) . ?
C00A C00H 1.380(4) . ?
C00A C00Q 1.371(4) . ?
C00B C00J 1.386(4) . ?
C00D C00I 1.375(4) . ?
C00D C00K 1.391(4) . ?
C00E C00N 1.371(4) . ?
C00E C00S 1.369(5) . ?
C00F C00G 1.371(4) . ?
C00F C00M 1.386(4) . ?
C00G H00G 0.9300 . ?
C00H C00L 1.378(4) . ?
C00H H00H 0.9300 . ?
C00I C00R 1.386(5) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.365(4) . ?
C00J H00J 0.9300 . ?
C00K C00W 1.389(5) . ?
C00K H00K 0.9300 . ?
C00L C00P 1.353(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00U 1.387(5) . ?
C00N H00N 0.9300 . ?
C00O C00U 1.364(5) . ?
C00O C00X 1.370(5) . ?
C00O C00Y 1.509(5) . ?
C00P C00T 1.356(5) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.391(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00V 1.369(6) . ?
C00R H00R 0.9300 . ?
C00S C00X 1.375(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00W 1.360(6) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00a 0.9600 . ?
C00Y H00b 0.9600 . ?
C00Y H00c 0.9600 . ?
