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#$Date: 2021-07-09 00:30:49 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518870.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_4518870
loop_
_publ_author_name
'Medina-Mercado, Ignacio'
'Colin-Molina, Abraham'
'Barquera-Lozada, José Enrique'
'Rodríguez-Molina, Braulio'
'Porcel, Susana'
_publ_contact_author
;
      'Susana Porcel'
      Instituto de Química,
      Universidad Autónoma de México,
      Circuito Exterior,
      Cuidad Universitaria.
      04510 Ciudad de México,
      México  
      
;
_publ_section_title
;
 Gold-Catalyzed Ascorbic Acid-Induced Arylative Carbocyclization of
 Alkynes with Aryldiazonium Tetrafluoroborates
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              8968
_journal_page_last               8977
_journal_paper_doi               10.1021/acscatal.1c01826
_journal_year                    2021
_chemical_formula_sum            'C22 H17 N O4'
_chemical_formula_weight         359.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.8710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9302(3)
_cell_length_b                   21.3945(10)
_cell_length_c                   13.9168(6)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.41
_cell_volume                     1756.41(14)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2014)'
_computing_molecular_graphics
'SHELXLe (HÂ¸bschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture κ geometry diffractometer 208039-1'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_source         'micro-focus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0546
_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)+(0.0484P)²+0.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6591
_reflns_number_total             9844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01826_si_003.cif
_cod_data_source_block           034RMB20_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518870
_shelx_shelxl_version_number     2018/3
_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_min   0.970
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.1954(4) 0.40382(11) 0.79846(17) 0.0288(6) Uani 1 1 d . . . . .
O1 O -0.0180(6) 0.28455(13) 0.6526(2) 0.0588(10) Uani 1 1 d . . . . .
O002 O 0.5594(4) 0.26846(11) 0.15445(18) 0.0322(6) Uani 1 1 d . . . . .
O2 O 0.8636(5) 0.72495(13) 0.6278(2) 0.0506(8) Uani 1 1 d . . . . .
O003 O 0.3484(4) 0.73235(11) 1.13619(19) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.9385(6) 0.67230(16) 0.6430(2) 0.0352(8) Uani 1 1 d . . . . .
O004 O 0.6963(4) 0.59936(12) 0.48540(19) 0.0314(6) Uani 1 1 d . . . . .
N4 N -0.0814(5) 0.33816(15) 0.6371(2) 0.0333(8) Uani 1 1 d . . . . .
O005 O -0.2495(4) 0.36047(13) 0.6685(2) 0.0385(7) Uani 1 1 d . . . . .
O006 O 1.1126(4) 0.65282(14) 0.6135(2) 0.0459(8) Uani 1 1 d . . . . .
C00B C 0.2849(5) 0.51028(15) 0.9147(2) 0.0210(7) Uani 1 1 d . . . . .
C00C C 0.5607(6) 0.32308(15) 0.2063(3) 0.0240(7) Uani 1 1 d . . . . .
C00D C 0.5951(5) 0.43244(15) 0.3151(2) 0.0221(7) Uani 1 1 d . . . . .
C00E C 0.7584(6) 0.54131(15) 0.3426(2) 0.0221(7) Uani 1 1 d . . . . .
C00F C 0.7927(6) 0.59468(15) 0.4003(3) 0.0250(8) Uani 1 1 d . . . . .
C00G C 0.8780(6) 0.53742(17) 0.2614(3) 0.0265(8) Uani 1 1 d . . . . .
H00G H 0.857492 0.501945 0.220414 0.032 Uiso 1 1 calc R U . . .
C00H C 0.3429(6) 0.67800(14) 1.0851(3) 0.0220(7) Uani 1 1 d . . . . .
C00I C 0.3287(6) 0.45824(15) 0.4872(2) 0.0226(7) Uani 1 1 d . . . . .
C00J C 0.5171(6) 0.63448(16) 1.0907(3) 0.0251(7) Uani 1 1 d . . . . .
H00J H 0.651248 0.641205 1.132848 0.030 Uiso 1 1 calc R U . . .
C00K C 0.7572(6) 0.33526(16) 0.2665(2) 0.0252(8) Uani 1 1 d . . . . .
H00K H 0.878731 0.306144 0.271150 0.030 Uiso 1 1 calc R U . . .
C00L C 0.7753(6) 0.39000(15) 0.3199(2) 0.0233(7) Uani 1 1 d . . . . .
H00L H 0.910974 0.398790 0.359968 0.028 Uiso 1 1 calc R U . . .
C00M C 0.3003(5) 0.56921(15) 0.9730(2) 0.0213(7) Uani 1 1 d . . . . .
C00N C 0.0550(6) 0.37873(16) 0.5813(3) 0.0251(7) Uani 1 1 d . . . . .
C00O C 0.4809(5) 0.50328(16) 0.4452(2) 0.0225(7) Uani 1 1 d . . . . .
C00P C 0.6087(5) 0.49185(15) 0.3721(2) 0.0213(7) Uani 1 1 d . . . . .
C00Q C 0.7547(6) 0.52776(17) 0.7626(2) 0.0247(7) Uani 1 1 d . . . . .
H00Q H 0.804614 0.485852 0.772572 0.030 Uiso 1 1 calc R U . . .
C00R C 0.4028(6) 0.41883(17) 0.2551(3) 0.0278(8) Uani 1 1 d . . . . .
H00R H 0.279620 0.447420 0.251326 0.033 Uiso 1 1 calc R U . . .
C00S C 0.8847(6) 0.56893(18) 0.7144(3) 0.0268(8) Uani 1 1 d . . . . .
H00S H 1.024407 0.555914 0.693019 0.032 Uiso 1 1 calc R U . . .
C00T C 0.1018(6) 0.40730(16) 0.8846(2) 0.0244(7) Uani 1 1 d . . . . .
C00U C 0.5516(6) 0.54663(16) 0.7967(2) 0.0225(7) Uani 1 1 d . . . . .
C00V C -0.0421(6) 0.35941(16) 0.9057(3) 0.0279(8) Uani 1 1 d . . . . .
H00V H -0.063500 0.324188 0.864205 0.033 Uiso 1 1 calc R U . . .
C00W C 0.4938(6) 0.58116(16) 1.0342(3) 0.0253(8) Uani 1 1 d . . . . .
H00W H 0.614721 0.551864 1.037655 0.030 Uiso 1 1 calc R U . . .
C00X C 0.4075(5) 0.50026(15) 0.8401(2) 0.0214(7) Uani 1 1 d . . . . .
C00Y C 0.3788(6) 0.39414(15) 0.4966(3) 0.0267(8) Uani 1 1 d . . . . .
H00Y H 0.508018 0.377880 0.470010 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.1390(5) 0.45964(15) 0.9438(3) 0.0225(7) Uani 1 1 d . . . . .
C010 C 0.1473(6) 0.66643(16) 1.0250(3) 0.0260(8) Uani 1 1 d . . . . .
H010 H 0.027106 0.695979 1.021282 0.031 Uiso 1 1 calc R U . . .
C011 C 0.1341(6) 0.48022(16) 0.5252(2) 0.0237(7) Uani 1 1 d . . . . .
H011 H 0.096276 0.523297 0.519396 0.028 Uiso 1 1 calc R U . . .
C012 C 0.2438(6) 0.35465(16) 0.5435(3) 0.0275(8) Uani 1 1 d . . . . .
H012 H 0.279577 0.311468 0.549963 0.033 Uiso 1 1 calc R U . . .
C013 C 0.3822(6) 0.36482(17) 0.1998(3) 0.0289(8) Uani 1 1 d . . . . .
H013 H 0.247967 0.356691 0.158398 0.035 Uiso 1 1 calc R U . . .
C014 C 0.1238(6) 0.61267(16) 0.9704(3) 0.0251(8) Uani 1 1 d . . . . .
H014 H -0.013456 0.605070 0.930672 0.030 Uiso 1 1 calc R U . . .
C015 C 0.4819(6) 0.60842(16) 0.7802(3) 0.0275(8) Uani 1 1 d . . . . .
H015 H 0.346024 0.622413 0.803904 0.033 Uiso 1 1 calc R U . . .
C016 C 0.0220(6) 0.46236(17) 1.0260(3) 0.0267(8) Uani 1 1 d . . . . .
H016 H 0.043467 0.497385 1.067868 0.032 Uiso 1 1 calc R U . . .
C017 C 0.9365(6) 0.64212(16) 0.3783(3) 0.0299(8) Uani 1 1 d . . . . .
H017 H 0.955904 0.678047 0.418386 0.036 Uiso 1 1 calc R U . . .
C018 C 0.4065(6) 0.43554(16) 0.7963(3) 0.0277(8) Uani 1 1 d . . . . .
H01A H 0.441425 0.438938 0.728440 0.033 Uiso 1 1 calc R U . . .
H01B H 0.527788 0.410332 0.831866 0.033 Uiso 1 1 calc R U . . .
C019 C 0.4832(6) 0.56831(16) 0.4877(3) 0.0285(8) Uani 1 1 d . . . . .
H01C H 0.363247 0.593578 0.451424 0.034 Uiso 1 1 calc R U . . .
H01D H 0.447351 0.565598 0.555533 0.034 Uiso 1 1 calc R U . . .
C01A C 0.8069(6) 0.62917(17) 0.6983(3) 0.0268(8) Uani 1 1 d . . . . .
C01B C -0.0033(6) 0.44060(16) 0.5708(2) 0.0254(8) Uani 1 1 d . . . . .
H01E H -0.137250 0.455895 0.594664 0.030 Uiso 1 1 calc R U . . .
C01C C 1.0259(6) 0.58425(16) 0.2394(3) 0.0310(8) Uani 1 1 d . . . . .
H01F H 1.108810 0.580198 0.184872 0.037 Uiso 1 1 calc R U . . .
C01D C 1.0522(6) 0.63685(17) 0.2971(3) 0.0310(8) Uani 1 1 d . . . . .
H01G H 1.150159 0.669524 0.281068 0.037 Uiso 1 1 calc R U . . .
C01E C -0.1544(6) 0.36333(17) 0.9879(3) 0.0306(8) Uani 1 1 d . . . . .
H01H H -0.252080 0.330449 1.003358 0.037 Uiso 1 1 calc R U . . .
C01F C -0.1246(6) 0.41517(17) 1.0477(3) 0.0314(9) Uani 1 1 d . . . . .
H01I H -0.204345 0.418307 1.103346 0.038 Uiso 1 1 calc R U . . .
C01G C 0.6064(6) 0.64985(17) 0.7298(3) 0.0293(8) Uani 1 1 d . . . . .
H01J H 0.555084 0.691419 0.717447 0.035 Uiso 1 1 calc R U . . .
C01H C 0.5435(7) 0.74576(18) 1.2008(3) 0.0383(10) Uani 1 1 d . . . . .
H01K H 0.676501 0.748584 1.164645 0.057 Uiso 1 1 calc R U . . .
H01L H 0.566531 0.712348 1.248999 0.057 Uiso 1 1 calc R U . . .
H01M H 0.522135 0.785606 1.233432 0.057 Uiso 1 1 calc R U . . .
C01I C 0.3601(7) 0.25506(19) 0.0919(3) 0.0401(10) Uani 1 1 d . . . . .
H01N H 0.337255 0.287650 0.042405 0.060 Uiso 1 1 calc R U . . .
H01O H 0.229130 0.253868 0.129484 0.060 Uiso 1 1 calc R U . . .
H01P H 0.376794 0.214453 0.060860 0.060 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
_geom_angle_publ_flag
C00T O001 C018 115.2(3) . . ?
C00C O002 C01I 116.9(3) . . ?
C00H O003 C01H 118.5(3) . . ?
O2 N3 O006 124.1(3) . . ?
O2 N3 C01A 117.7(3) . . ?
O006 N3 C01A 118.2(3) . . ?
C00F O004 C019 115.7(3) . . ?
O1 N4 O005 123.4(3) . . ?
O1 N4 C00N 118.4(3) . . ?
O005 N4 C00N 118.2(3) . . ?
C00X C00B C00Z 118.4(3) . . ?
C00X C00B C00M 123.1(3) . . ?
C00Z C00B C00M 118.4(3) . . ?
O002 C00C C013 123.6(3) . . ?
O002 C00C C00K 115.8(3) . . ?
C013 C00C C00K 120.5(3) . . ?
C00R C00D C00L 118.3(3) . . ?
C00R C00D C00P 119.9(3) . . ?
C00L C00D C00P 121.8(3) . . ?
C00G C00E C00F 117.2(3) . . ?
C00G C00E C00P 123.7(3) . . ?
C00F C00E C00P 119.0(3) . . ?
O004 C00F C017 117.4(3) . . ?
O004 C00F C00E 120.4(3) . . ?
C017 C00F C00E 122.0(3) . . ?
C01C C00G C00E 121.4(3) . . ?
O003 C00H C010 116.3(3) . . ?
O003 C00H C00J 124.5(3) . . ?
C010 C00H C00J 119.2(3) . . ?
C011 C00I C00Y 117.9(3) . . ?
C011 C00I C00O 119.3(3) . . ?
C00Y C00I C00O 122.7(3) . . ?
C00W C00J C00H 119.4(3) . . ?
C00L C00K C00C 119.8(3) . . ?
C00K C00L C00D 120.4(3) . . ?
C00W C00M C014 117.8(3) . . ?
C00W C00M C00B 119.4(3) . . ?
C014 C00M C00B 122.8(3) . . ?
C01B C00N C012 121.6(3) . . ?
C01B C00N N4 118.8(3) . . ?
C012 C00N N4 119.6(3) . . ?
C00P C00O C00I 126.2(3) . . ?
C00P C00O C019 118.5(3) . . ?
C00I C00O C019 115.2(3) . . ?
C00O C00P C00E 118.8(3) . . ?
C00O C00P C00D 123.3(3) . . ?
C00E C00P C00D 117.8(3) . . ?
C00S C00Q C00U 121.4(3) . . ?
C00D C00R C013 122.3(3) . . ?
C01A C00S C00Q 118.6(3) . . ?
O001 C00T C00V 117.3(3) . . ?
O001 C00T C00Z 120.4(3) . . ?
C00V C00T C00Z 122.2(3) . . ?
C015 C00U C00Q 117.9(3) . . ?
C015 C00U C00X 121.9(3) . . ?
C00Q C00U C00X 119.9(3) . . ?
C01E C00V C00T 119.3(3) . . ?
C00M C00W C00J 122.1(3) . . ?
C00B C00X C00U 126.1(3) . . ?
C00B C00X C018 118.5(3) . . ?
C00U C00X C018 115.4(3) . . ?
C012 C00Y C00I 121.0(3) . . ?
C00T C00Z C016 117.1(3) . . ?
C00T C00Z C00B 119.4(3) . . ?
C016 C00Z C00B 123.4(3) . . ?
C014 C010 C00H 121.0(3) . . ?
C01B C011 C00I 121.2(3) . . ?
C00Y C012 C00N 119.0(3) . . ?
C00C C013 C00R 118.7(3) . . ?
C010 C014 C00M 120.5(3) . . ?
C01G C015 C00U 121.6(3) . . ?
C01F C016 C00Z 121.5(3) . . ?
C00F C017 C01D 119.3(3) . . ?
O001 C018 C00X 113.2(3) . . ?
O004 C019 C00O 113.0(3) . . ?
C00S C01A C01G 122.1(3) . . ?
C00S C01A N3 118.9(3) . . ?
C01G C01A N3 118.9(3) . . ?
C00N C01B C011 119.3(3) . . ?
C01D C01C C00G 119.8(3) . . ?
C01C C01D C017 120.3(3) . . ?
C00V C01E C01F 120.1(3) . . ?
C016 C01F C01E 119.7(3) . . ?
C01A C01G C015 118.4(3) . . ?
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
O001 C00T 1.374(4) . ?
O001 C018 1.427(4) . ?
O1 N4 1.219(4) . ?
O002 C00C 1.373(4) . ?
O002 C01I 1.423(5) . ?
O2 N3 1.221(4) . ?
O003 C00H 1.361(4) . ?
O003 C01H 1.421(5) . ?
N3 O006 1.223(4) . ?
N3 C01A 1.475(4) . ?
O004 C00F 1.371(4) . ?
O004 C019 1.431(4) . ?
N4 O005 1.226(4) . ?
N4 C00N 1.463(4) . ?
C00B C00X 1.344(5) . ?
C00B C00Z 1.470(4) . ?
C00B C00M 1.497(5) . ?
C00C C013 1.381(5) . ?
C00C C00K 1.389(5) . ?
C00D C00R 1.374(5) . ?
C00D C00L 1.398(5) . ?
C00D C00P 1.496(5) . ?
C00E C00G 1.397(5) . ?
C00E C00F 1.398(5) . ?
C00E C00P 1.466(5) . ?
C00F C017 1.380(5) . ?
C00G C01C 1.386(5) . ?
C00H C010 1.382(5) . ?
C00H C00J 1.387(5) . ?
C00I C011 1.399(4) . ?
C00I C00Y 1.407(5) . ?
C00I C00O 1.481(5) . ?
C00J C00W 1.384(5) . ?
C00K C00L 1.385(5) . ?
C00M C00W 1.381(5) . ?
C00M C014 1.398(5) . ?
C00N C01B 1.372(5) . ?
C00N C012 1.384(5) . ?
C00O C00P 1.352(5) . ?
C00O C019 1.512(5) . ?
C00Q C00S 1.388(5) . ?
C00Q C00U 1.398(5) . ?
C00R C013 1.386(5) . ?
C00S C01A 1.380(5) . ?
C00T C00V 1.384(5) . ?
C00T C00Z 1.395(5) . ?
C00U C015 1.397(5) . ?
C00U C00X 1.478(5) . ?
C00V C01E 1.383(5) . ?
C00X C018 1.513(5) . ?
C00Y C012 1.374(5) . ?
C00Z C016 1.398(5) . ?
C010 C014 1.378(5) . ?
C011 C01B 1.375(5) . ?
C015 C01G 1.388(5) . ?
C016 C01F 1.386(5) . ?
C017 C01D 1.385(5) . ?
C01A C01G 1.382(5) . ?
C01C C01D 1.382(5) . ?
C01E C01F 1.387(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C00K H00K O2 0.95 2.62 3.480(4) 150.0 2_746 yes
C00V H00V O003 0.95 2.59 3.288(4) 130.5 2_547 yes
C017 H017 O1 0.95 2.53 3.122(4) 120.9 2_656 yes
C01G H01J O002 0.95 2.57 3.213(4) 125.2 2_656 yes
