#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:13:24 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568970.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_1568970
loop_
_publ_author_name
'Xiao, Yuanjiu'
'Tang, Lei'
'Xu, Tong-Tong'
'Sheng, Jiang-Yi-Hui'
'Zhou, Zhongyan'
'Yue, Lei'
'Wang, Guoqiang'
'Oestreich, Martin'
'Feng, Jian-Jun'
_publ_section_title
;
 Atom-economic and stereoselective catalytic synthesis of fully
 substituted enol esters/carbonates of amides in acyclic systems enabled
 by boron Lewis acid catalysis.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5608
_journal_page_last               5618
_journal_paper_doi               10.1039/d3sc01394d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C25 H26 Cl N O5'
_chemical_formula_sum            'C25 H26 Cl N O5'
_chemical_formula_weight         455.92
_chemical_name_systematic
'(E)-allyl (2-benzhydryl-5-chloro-1-(2-oxooxazolidin-3-yl)pent-1-en-1-yl) carbonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.611(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5099(2)
_cell_length_b                   18.1304(3)
_cell_length_c                   14.0225(2)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.5530
_cell_measurement_theta_min      4.8620
_cell_volume                     2328.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  32.00   1.00    1.00    --   34.48 -57.00  60.00   65
  2  ω     29.00  56.00   1.00    1.00    --   34.48 -99.00 -60.00   27
  3  ω     27.00  86.00   1.00    1.00    --   34.48-125.00-150.00   59
  4  ω     54.00 111.00   1.00    4.00    --  105.25-111.00-150.00   57
  5  ω     70.00 118.00   1.00    4.00    --  105.25 -45.00-120.00   48
  6  ω     52.00  96.00   1.00    4.00    --  105.25 -61.00-120.00   44
  7  ω     91.00 175.00   1.00    4.00    --  105.25  30.00  30.00   84
  8  ω    110.00 175.00   1.00    4.00    --  105.25 111.00  30.00   65
  9  ω    100.00 167.00   1.00    4.00    --  105.25 111.00-150.00   67
 10  ω    116.00 156.00   1.00    4.00    --  105.25 111.00-180.00   40
 11  ω     30.00 101.00   1.00    1.00    --   34.48  57.00-120.00   71
 12  ω     27.00  61.00   1.00    1.00    --   34.48  57.00-150.00   34
 13  ω     38.00 107.00   1.00    4.00    --  105.25 -94.00  30.00   69
 14  ω      5.00  61.00   1.00    1.00    --   34.48  19.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126881000
_diffrn_orient_matrix_UB_12      0.0839310000
_diffrn_orient_matrix_UB_13      -0.0134252000
_diffrn_orient_matrix_UB_21      -0.0285210000
_diffrn_orient_matrix_UB_22      -0.0108569000
_diffrn_orient_matrix_UB_23      -0.1124502000
_diffrn_orient_matrix_UB_31      -0.1652640000
_diffrn_orient_matrix_UB_32      0.0083189000
_diffrn_orient_matrix_UB_33      -0.0127349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.082
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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             960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0363
_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)+(0.0438P)²+1.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3851
_reflns_number_total             4118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01394d2.cif
_cod_data_source_block           exp_2606
_cod_depositor_comments
'Adding full bibliography for 1568970--1568971.cif.'
_cod_database_code               1568970
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C20 H50 O5 N1 Cl1'
_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   0.541
_shelx_estimated_absorpt_t_min   0.541
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00L(H00F,H00G), C00N(H00K,H00L), C00R(H00N,H00R), C00S(H00S,
 H00T), C00T(H00U,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00W), C00V(H00X)
;
_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 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.441
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl01 Cl 0.22580(5) 0.94346(2) 0.67435(3) 0.03098(12) Uani 1 1 d . . . . .
O002 O 0.28719(11) 0.67280(6) 0.51494(8) 0.0213(2) Uani 1 1 d . . . . .
O003 O 0.11517(11) 0.47096(6) 0.58736(8) 0.0222(2) Uani 1 1 d . . . . .
O004 O 0.50369(12) 0.64254(6) 0.48670(8) 0.0236(2) Uani 1 1 d . . . . .
O005 O 0.05940(12) 0.58315(6) 0.63522(8) 0.0259(2) Uani 1 1 d . . . . .
O006 O 0.33209(12) 0.71184(6) 0.38113(8) 0.0252(2) Uani 1 1 d . . . . .
N007 N 0.27730(13) 0.56074(7) 0.59822(9) 0.0186(3) Uani 1 1 d . . . . .
C008 C 0.14263(16) 0.54284(8) 0.60909(10) 0.0190(3) Uani 1 1 d . . . . .
C009 C 0.39982(16) 0.66700(8) 0.86750(11) 0.0177(3) Uani 1 1 d . . . . .
C00A C 0.60916(16) 0.60627(7) 0.81346(11) 0.0190(3) Uani 1 1 d . . . . .
C00B C 0.40180(15) 0.66745(8) 0.68800(11) 0.0176(3) Uani 1 1 d . . . . .
C00C C 0.44620(15) 0.62573(7) 0.78556(10) 0.0173(3) Uani 1 1 d . . . . .
H00C H 0.391380 0.578034 0.775002 0.021 Uiso 1 1 calc R . . . .
C00D C 0.26572(17) 0.65051(8) 0.88368(11) 0.0212(3) Uani 1 1 d . . . . .
H00D H 0.204935 0.614137 0.844268 0.025 Uiso 1 1 calc R . . . .
C00E C 0.48733(16) 0.72063(8) 0.92583(11) 0.0205(3) Uani 1 1 d . . . . .
H00E H 0.580077 0.731811 0.916096 0.025 Uiso 1 1 calc R . . . .
C00F C 0.32803(15) 0.63384(8) 0.60602(11) 0.0180(3) Uani 1 1 d . . . . .
C00G C 0.38762(16) 0.67246(8) 0.46264(11) 0.0194(3) Uani 1 1 d . . . . .
C00H C 0.30665(17) 0.74081(9) 1.01423(11) 0.0241(3) Uani 1 1 d . . . . .
H00H H 0.274627 0.765884 1.064076 0.029 Uiso 1 1 calc R . . . .
C00I C 0.44001(17) 0.75802(8) 0.99834(11) 0.0229(3) Uani 1 1 d . . . . .
H00I H 0.499404 0.795298 1.036783 0.028 Uiso 1 1 calc R . . . .
C00J C 0.69096(17) 0.61037(8) 0.74533(12) 0.0234(3) Uani 1 1 d . . . . .
H00J H 0.646680 0.627744 0.680250 0.028 Uiso 1 1 calc R . . . .
C00K C 0.32068(17) 0.80060(8) 0.68428(12) 0.0226(3) Uani 1 1 d . . . . .
H00A H 0.245983 0.796019 0.619963 0.027 Uiso 1 1 calc R . . . .
H00B H 0.274527 0.787551 0.737428 0.027 Uiso 1 1 calc R . . . .
C00L C 0.44713(16) 0.74742(8) 0.68693(11) 0.0196(3) Uani 1 1 d . . . . .
H00F H 0.483879 0.756244 0.628231 0.023 Uiso 1 1 calc R . . . .
H00G H 0.527905 0.757587 0.746713 0.023 Uiso 1 1 calc R . . . .
C00M C 0.67594(18) 0.57963(9) 0.90782(12) 0.0262(3) Uani 1 1 d . . . . .
H00M H 0.621346 0.575875 0.955261 0.031 Uiso 1 1 calc R . . . .
C00N C 0.23884(17) 0.43730(8) 0.56198(12) 0.0233(3) Uani 1 1 d . . . . .
H00K H 0.206493 0.410408 0.498379 0.028 Uiso 1 1 calc R . . . .
H00L H 0.289308 0.402273 0.614172 0.028 Uiso 1 1 calc R . . . .
C00O C 0.90236(17) 0.56360(9) 0.86529(14) 0.0290(4) Uani 1 1 d . . . . .
H00O H 1.002239 0.549467 0.883160 0.035 Uiso 1 1 calc R . . . .
C00P C 0.21960(17) 0.68691(9) 0.95734(12) 0.0249(3) Uani 1 1 d . . . . .
H00P H 0.128232 0.674782 0.968631 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.83729(18) 0.58934(9) 0.77113(14) 0.0293(4) Uani 1 1 d . . . . .
H00Q H 0.892267 0.592715 0.723882 0.035 Uiso 1 1 calc R . . . .
C00R C 0.33930(18) 0.50060(8) 0.55361(14) 0.0286(4) Uani 1 1 d . . . . .
H00N H 0.441558 0.490361 0.590932 0.034 Uiso 1 1 calc R . . . .
H00R H 0.335248 0.511250 0.483682 0.034 Uiso 1 1 calc R . . . .
C00S C 0.41892(19) 0.71301(9) 0.31062(12) 0.0269(3) Uani 1 1 d . . . . .
H00S H 0.523617 0.715320 0.347028 0.032 Uiso 1 1 calc R . . . .
H00T H 0.395113 0.758010 0.269419 0.032 Uiso 1 1 calc R . . . .
C00T C 0.37559(18) 0.87925(8) 0.69826(12) 0.0260(3) Uani 1 1 d . . . . .
H00U H 0.436762 0.889353 0.652706 0.031 Uiso 1 1 calc R . . . .
H00V H 0.437020 0.885866 0.766931 0.031 Uiso 1 1 calc R . . . .
C00U C 0.3934(2) 0.64727(9) 0.24518(12) 0.0309(4) Uani 1 1 d . . . . .
H00W H 0.446605 0.644388 0.196870 0.037 Uiso 1 1 calc R . . . .
C00V C 0.82165(19) 0.55849(9) 0.93333(13) 0.0307(4) Uani 1 1 d . . . . .
H00X H 0.865996 0.540393 0.998022 0.037 Uiso 1 1 calc R . . . .
C00W C 0.3039(3) 0.59277(11) 0.24807(16) 0.0435(5) Uani 1 1 d . . . . .
H00Y H 0.243(2) 0.5929(12) 0.2944(16) 0.035(5) Uiso 1 1 d . . . . .
H H 0.289(3) 0.5515(17) 0.202(2) 0.076(9) Uiso 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
C00G O002 C00F 115.08(11) . . ?
C008 O003 C00N 109.97(11) . . ?
C00G O006 C00S 115.26(12) . . ?
C008 N007 C00F 121.82(12) . . ?
C008 N007 C00R 111.64(12) . . ?
C00F N007 C00R 124.68(12) . . ?
O003 C008 N007 109.53(12) . . ?
O005 C008 O003 123.52(14) . . ?
O005 C008 N007 126.94(14) . . ?
C00D C009 C00C 118.72(13) . . ?
C00D C009 C00E 118.99(14) . . ?
C00E C009 C00C 122.29(13) . . ?
C00J C00A C00C 121.83(13) . . ?
C00J C00A C00M 118.47(14) . . ?
C00M C00A C00C 119.58(13) . . ?
C00F C00B C00C 120.43(13) . . ?
C00F C00B C00L 121.23(13) . . ?
C00L C00B C00C 118.33(12) . . ?
C009 C00C C00A 113.33(12) . . ?
C009 C00C H00C 106.8 . . ?
C00A C00C H00C 106.8 . . ?
C00B C00C C009 111.45(11) . . ?
C00B C00C C00A 111.15(12) . . ?
C00B C00C H00C 106.8 . . ?
C009 C00D H00D 119.8 . . ?
C009 C00D C00P 120.42(14) . . ?
C00P C00D H00D 119.8 . . ?
C009 C00E H00E 119.7 . . ?
C009 C00E C00I 120.58(14) . . ?
C00I C00E H00E 119.7 . . ?
N007 C00F O002 113.24(12) . . ?
C00B C00F O002 120.35(13) . . ?
C00B C00F N007 126.37(14) . . ?
O004 C00G O002 125.67(14) . . ?
O004 C00G O006 127.56(14) . . ?
O006 C00G O002 106.77(12) . . ?
C00I C00H H00H 120.0 . . ?
C00I C00H C00P 119.90(14) . . ?
C00P C00H H00H 120.0 . . ?
C00E C00I H00I 120.0 . . ?
C00H C00I C00E 119.91(14) . . ?
C00H C00I H00I 120.0 . . ?
C00A C00J H00J 119.6 . . ?
C00A C00J C00Q 120.83(15) . . ?
C00Q C00J H00J 119.6 . . ?
H00A C00K H00B 108.1 . . ?
C00L C00K H00A 109.6 . . ?
C00L C00K H00B 109.6 . . ?
C00T C00K H00A 109.6 . . ?
C00T C00K H00B 109.6 . . ?
C00T C00K C00L 110.38(12) . . ?
C00B C00L C00K 112.25(12) . . ?
C00B C00L H00F 109.2 . . ?
C00B C00L H00G 109.2 . . ?
C00K C00L H00F 109.2 . . ?
C00K C00L H00G 109.2 . . ?
H00F C00L H00G 107.9 . . ?
C00A C00M H00M 119.7 . . ?
C00V C00M C00A 120.62(16) . . ?
C00V C00M H00M 119.7 . . ?
O003 C00N H00K 110.6 . . ?
O003 C00N H00L 110.6 . . ?
O003 C00N C00R 105.63(12) . . ?
H00K C00N H00L 108.7 . . ?
C00R C00N H00K 110.6 . . ?
C00R C00N H00L 110.6 . . ?
C00Q C00O H00O 120.2 . . ?
C00V C00O H00O 120.2 . . ?
C00V C00O C00Q 119.66(15) . . ?
C00D C00P H00P 119.9 . . ?
C00H C00P C00D 120.17(15) . . ?
C00H C00P H00P 119.9 . . ?
C00J C00Q H00Q 120.0 . . ?
C00O C00Q C00J 120.02(16) . . ?
C00O C00Q H00Q 120.0 . . ?
N007 C00R C00N 101.34(12) . . ?
N007 C00R H00N 111.5 . . ?
N007 C00R H00R 111.5 . . ?
C00N C00R H00N 111.5 . . ?
C00N C00R H00R 111.5 . . ?
H00N C00R H00R 109.3 . . ?
O006 C00S H00S 109.1 . . ?
O006 C00S H00T 109.1 . . ?
O006 C00S C00U 112.44(14) . . ?
H00S C00S H00T 107.8 . . ?
C00U C00S H00S 109.1 . . ?
C00U C00S H00T 109.1 . . ?
Cl01 C00T H00U 109.5 . . ?
Cl01 C00T H00V 109.5 . . ?
C00K C00T Cl01 110.93(11) . . ?
C00K C00T H00U 109.5 . . ?
C00K C00T H00V 109.5 . . ?
H00U C00T H00V 108.0 . . ?
C00S C00U H00W 117.1 . . ?
C00W C00U C00S 125.84(18) . . ?
C00W C00U H00W 117.1 . . ?
C00M C00V H00X 119.8 . . ?
C00O C00V C00M 120.39(16) . . ?
C00O C00V H00X 119.8 . . ?
C00U C00W H00Y 121.4(13) . . ?
C00U C00W H 122.8(17) . . ?
H00Y C00W H 116(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
Cl01 C00T 1.8000(16) . ?
O002 C00F 1.4192(17) . ?
O002 C00G 1.3517(19) . ?
O003 C008 1.3478(18) . ?
O003 C00N 1.4517(19) . ?
O004 C00G 1.1941(19) . ?
O005 C008 1.2046(19) . ?
O006 C00G 1.3305(18) . ?
O006 C00S 1.4490(19) . ?
N007 C008 1.369(2) . ?
N007 C00F 1.4044(19) . ?
N007 C00R 1.4582(19) . ?
C009 C00C 1.5320(19) . ?
C009 C00D 1.387(2) . ?
C009 C00E 1.393(2) . ?
C00A C00C 1.534(2) . ?
C00A C00J 1.387(2) . ?
C00A C00M 1.391(2) . ?
C00B C00C 1.520(2) . ?
C00B C00F 1.323(2) . ?
C00B C00L 1.5138(19) . ?
C00C H00C 1.0000 . ?
C00D H00D 0.9500 . ?
C00D C00P 1.392(2) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.394(2) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.381(2) . ?
C00H C00P 1.386(2) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.393(2) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00L 1.534(2) . ?
C00K C00T 1.513(2) . ?
C00L H00F 0.9900 . ?
C00L H00G 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00V 1.389(2) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C00R 1.518(2) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.380(3) . ?
C00O C00V 1.379(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00N 0.9900 . ?
C00R H00R 0.9900 . ?
C00S H00S 0.9900 . ?
C00S H00T 0.9900 . ?
C00S C00U 1.484(2) . ?
C00T H00U 0.9900 . ?
C00T H00V 0.9900 . ?
C00U H00W 0.9500 . ?
C00U C00W 1.312(3) . ?
C00V H00X 0.9500 . ?
C00W H00Y 0.98(2) . ?
C00W H 0.97(3) . ?
