#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:47:48 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244664.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_7244664
loop_
_publ_author_name
'Chen, Li'
'Niu, Shengtong'
'Lan, Shouang'
'Liu, Wenjun'
'Yang, Shuang'
'Fang, Xinqiang'
_publ_section_title
;
 Organocatalyzed trifunctionalization of alkynyl 1,2-diones for the
 concise synthesis of acyloxy allylidene malonates and
 γ-alkylidenebutenolides
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              3623
_journal_page_last               3628
_journal_paper_doi               10.1039/D2GC00061J
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C29 H24 O5'
_chemical_formula_sum            'C29 H24 O5'
_chemical_formula_weight         452.51
_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     dual
_audit_creation_date             2021-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-29 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                83.076(2)
_cell_angle_beta                 88.393(2)
_cell_angle_gamma                84.055(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1359(3)
_cell_length_b                   10.8744(3)
_cell_length_c                   12.1839(2)
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.6010
_cell_measurement_theta_min      3.6460
_cell_volume                     1195.00(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9650
_diffrn_measured_fraction_theta_max 0.9650
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  22.00   0.50    0.50    --    0.00 -57.00  30.00  146
  2  ω    -22.00   4.00   0.50    0.50    --    0.00 -57.00 -60.00   52
  3  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00  30.00  214
  4  ω    -89.00 -59.00   0.50    0.50    --    0.00 -57.00  30.00   60
  5  ω     -6.00  21.00   0.50    0.50    --    0.00  77.00  60.00   54
  6  ω    -49.00 -24.00   0.50    0.50    --    0.00 -57.00 -60.00   50
  7  ω     76.00 102.00   0.50    0.50    --   95.20 -82.00 -90.00   52
  8  ω      6.00  33.00   0.50    0.50    --   95.20 -82.00 -90.00   54
  9  ω      6.00 118.00   0.50    0.50    --   95.20 -61.00 -30.00  224
 10  ω     78.00 104.00   0.50    0.50    --   95.20 -82.00  90.00   52
 11  ω     20.00 127.00   0.50    0.50    --   95.20 -82.00 -30.00  214
 12  ω     21.00 111.00   0.50    0.50    --   95.20 -61.00  60.00  180
 13  ω     76.00 102.00   0.50    0.50    --   95.20 -30.00   0.00   52
 14  ω    117.00 173.00   0.50    0.50    --   95.20  15.00   0.00  112
 15  ω     81.00 120.00   0.50    0.50    --   95.20 -82.00  60.00   78
 16  ω      7.00  56.00   0.50    0.50    --   95.20 -30.00   0.00   98
 17  ω     31.00  56.00   0.50    0.50    --   95.20 -82.00  60.00   50
 18  ω     95.00 120.00   0.50    0.50    --   95.20  30.00  30.00   50
 19  ω    136.00 179.00   0.50    0.50    --   95.20  30.00  30.00   86
 20  ω     90.00 180.00   0.50    0.50    --   95.20  45.00 -60.00  180
 21  ω     33.00 127.00   0.50    0.50    --   95.20 -82.00-180.00  188
 22  ω     15.00 118.00   0.50    0.50    --   95.20 -61.00-180.00  206
 23  ω     85.00 183.00   0.50    0.50    --   95.20  45.00 -90.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0227978000
_diffrn_orient_matrix_UB_12      0.1382000000
_diffrn_orient_matrix_UB_13      -0.0320778000
_diffrn_orient_matrix_UB_21      0.0252461000
_diffrn_orient_matrix_UB_22      0.0138229000
_diffrn_orient_matrix_UB_23      0.1222101000
_diffrn_orient_matrix_UB_31      0.1661136000
_diffrn_orient_matrix_UB_32      -0.0358516000
_diffrn_orient_matrix_UB_33      -0.0162208000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12060
_diffrn_reflns_theta_full        74.2440
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2575
_exptl_crystal_description       block
_exptl_crystal_F_000             477.5839
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.2105
_refine_diff_density_min         -0.2912
_refine_diff_density_rms         0.0590
_refine_ls_d_res_high            0.8010
_refine_ls_d_res_low             12.0935
_refine_ls_goodness_of_fit_ref   1.0271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0271
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0876P)²+0.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4096
_reflns_number_total             4710
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2gc00061j2.cif
_cod_data_source_block           F4
_cod_depositor_comments
'Adding full bibliography for 7244664--7244667.cif.'
_cod_database_code               7244664
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C00W(H00c,H00d,H00g)
;
_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 5.649
_oxdiff_exptl_absorpt_empirical_full_min 0.399
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
O001 O 0.65094(11) 0.71255(9) 0.75015(8) 0.0363(3) Uani 1.000000 .
O002 O 0.27939(11) 0.49361(10) 0.64914(7) 0.0381(3) Uani 1.000000 .
O003 O 0.36016(13) 0.61983(11) 0.50655(8) 0.0494(3) Uani 1.000000 .
O004 O 0.38785(13) 0.60847(11) 0.86970(8) 0.0485(3) Uani 1.000000 .
O005 O 0.85271(12) 0.60458(12) 0.68521(9) 0.0512(3) Uani 1.000000 .
C006 C 0.60951(15) 0.35471(13) 0.77124(11) 0.0323(3) Uani 1.000000 .
H006 H 0.61233(15) 0.38630(13) 0.69688(11) 0.0388(4) Uiso 1.000000 R
C007 C 0.47165(15) 0.60610(13) 0.68451(10) 0.0328(3) Uani 1.000000 .
C008 C 0.53195(15) 0.42519(13) 0.83937(11) 0.0334(3) Uani 1.000000 .
H008 H 0.52481(15) 0.39394(13) 0.91360(11) 0.0401(4) Uiso 1.000000 R
C009 C 0.45783(15) 0.54845(14) 0.80385(11) 0.0339(3) Uani 1.000000 .
C00A C 0.85567(15) 0.66996(12) 0.86570(11) 0.0329(3) Uani 1.000000 .
C00B C 0.69035(15) 0.23276(13) 0.80221(11) 0.0326(3) Uani 1.000000 .
C00C C 0.56786(15) 0.69132(13) 0.66067(11) 0.0338(3) Uani 1.000000 .
C00D C 0.36792(16) 0.57647(13) 0.60293(11) 0.0349(3) Uani 1.000000 .
C00E C 0.58695(16) 0.76998(14) 0.55810(11) 0.0372(3) Uani 1.000000 .
H00E H 0.53554(16) 0.75512(14) 0.49701(11) 0.0446(4) Uiso 1.000000 R
C00F C 1.00728(16) 0.64207(14) 0.87874(12) 0.0365(3) Uani 1.000000 .
H00F H 1.06592(16) 0.61486(14) 0.82105(12) 0.0438(4) Uiso 1.000000 R
C00G C 0.79216(16) 0.65645(13) 0.75791(11) 0.0350(3) Uani 1.000000 .
C00H C 0.78636(16) 0.18211(14) 0.72462(12) 0.0379(3) Uani 1.000000 .
H00H H 0.79069(16) 0.22250(14) 0.65301(12) 0.0455(4) Uiso 1.000000 R
C00I C 0.67310(17) 0.86227(14) 0.54505(12) 0.0393(3) Uani 1.000000 .
H00I H 0.72723(17) 0.87432(14) 0.60570(12) 0.0472(4) Uiso 1.000000 R
C00J C 0.68990(17) 0.94649(14) 0.44328(12) 0.0406(3) Uani 1.000000 .
C00K C 0.76705(17) 0.70782(15) 0.95276(12) 0.0403(3) Uani 1.000000 .
H00K H 0.66599(17) 0.72567(15) 0.94400(12) 0.0483(4) Uiso 1.000000 R
C00L C 0.68216(18) 0.16765(14) 0.90810(13) 0.0414(4) Uani 1.000000 .
H00L H 0.61725(18) 0.19885(14) 0.96058(13) 0.0497(4) Uiso 1.000000 R
C00M C 0.17316(17) 0.45799(15) 0.57511(12) 0.0423(4) Uani 1.000000 .
H00a H 0.10071(17) 0.52789(15) 0.55389(12) 0.0508(4) Uiso 1.000000 R
H00b H 0.22263(17) 0.43286(15) 0.50870(12) 0.0508(4) Uiso 1.000000 R
C00N C 0.83080(19) 0.71866(18) 1.05263(13) 0.0495(4) Uani 1.000000 .
H00N H 0.77223(19) 0.74217(18) 1.11175(13) 0.0594(5) Uiso 1.000000 R
C00O C 1.06925(17) 0.65531(16) 0.97821(13) 0.0432(4) Uani 1.000000 .
H00O H 1.17027(17) 0.63784(16) 0.98744(13) 0.0518(4) Uiso 1.000000 R
C00P C 0.87550(19) 0.07220(15) 0.75297(13) 0.0463(4) Uani 1.000000 .
H00P H 0.94061(19) 0.04052(15) 0.70084(13) 0.0556(5) Uiso 1.000000 R
C00Q C 0.8680(2) 0.00984(15) 0.85796(15) 0.0496(4) Uani 1.000000 .
H00Q H 0.9282(2) -0.06356(15) 0.87691(15) 0.0595(5) Uiso 1.000000 R
C00R C 0.7700(2) 0.05705(15) 0.93542(14) 0.0490(4) Uani 1.000000 .
H00R H 0.7634(2) 0.01423(15) 1.00592(14) 0.0588(5) Uiso 1.000000 R
C00S C 0.98110(19) 0.69457(18) 1.06425(13) 0.0501(4) Uani 1.000000 .
H00S H 1.02374(19) 0.70480(18) 1.13055(13) 0.0602(5) Uiso 1.000000 R
C00T C 0.6135(2) 0.93821(17) 0.34687(13) 0.0491(4) Uani 1.000000 .
H00T H 0.5495(2) 0.87717(17) 0.34609(13) 0.0589(5) Uiso 1.000000 R
C00U C 0.78446(19) 1.03917(15) 0.44152(14) 0.0472(4) Uani 1.000000 .
H00U H 0.83597(19) 1.04647(15) 0.50479(14) 0.0566(5) Uiso 1.000000 R
C00V C 0.8030(2) 1.12100(16) 0.34648(16) 0.0554(5) Uani 1.000000 .
H00V H 0.8665(2) 1.18250(16) 0.34654(16) 0.0665(6) Uiso 1.000000 R
C00W C 0.09990(19) 0.35259(17) 0.63433(14) 0.0505(4) Uani 1.000000 .
H00c H 0.0361(11) 0.3224(8) 0.5846(3) 0.0758(6) Uiso 1.000000 GR
H00d H 0.1731(2) 0.2868(5) 0.6608(9) 0.0758(6) Uiso 1.000000 GR
H00g H 0.0432(12) 0.3806(3) 0.6957(7) 0.0758(6) Uiso 1.000000 GR
C00X C 0.7275(2) 1.11111(17) 0.25246(15) 0.0590(5) Uani 1.000000 .
H00X H 0.7403(2) 1.16555(17) 0.18877(15) 0.0708(6) Uiso 1.000000 R
C00Y C 0.6325(2) 1.02013(18) 0.25276(14) 0.0574(5) Uani 1.000000 .
H00Y H 0.5810(2) 1.01392(18) 0.18923(14) 0.0689(6) Uiso 1.000000 R
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
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'
C 0.01920 0.00962 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'
O 0.05239 0.03377 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'
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 O001 C00C 117.59(10) . . ?
C00M O002 C00D 115.14(10) . . ?
C008 C006 H006 116.83(8) . . ?
C00B C006 H006 116.83(8) . . ?
C00B C006 C008 126.35(12) . . ?
C00C C007 C009 118.12(12) . . ?
C00D C007 C009 118.58(13) . . ?
C00D C007 C00C 122.95(12) . . ?
H008 C008 C006 118.15(8) . . ?
C009 C008 C006 123.70(12) . . ?
C009 C008 H008 118.15(7) . . ?
C007 C009 O004 118.88(12) . . ?
C008 C009 O004 120.87(12) . . ?
C008 C009 C007 120.21(11) . . ?
C00G C00A C00F 118.28(13) . . ?
C00K C00A C00F 120.50(13) . . ?
C00K C00A C00G 121.21(13) . . ?
C00H C00B C006 118.54(12) . . ?
C00L C00B C006 123.00(13) . . ?
C00L C00B C00H 118.36(13) . . ?
C007 C00C O001 114.91(12) . . ?
C00E C00C O001 116.58(13) . . ?
C00E C00C C007 128.28(13) . . ?
O003 C00D O002 122.74(13) . . ?
C007 C00D O002 110.95(11) . . ?
C007 C00D O003 126.30(14) . . ?
H00E C00E C00C 117.78(8) . . ?
C00I C00E C00C 124.43(14) . . ?
C00I C00E H00E 117.78(9) . . ?
H00F C00F C00A 120.35(8) . . ?
C00O C00F C00A 119.31(14) . . ?
C00O C00F H00F 120.35(9) . . ?
O005 C00G O001 122.91(13) . . ?
C00A C00G O001 110.82(11) . . ?
C00A C00G O005 126.28(13) . . ?
H00H C00H C00B 119.60(8) . . ?
C00P C00H C00B 120.81(14) . . ?
C00P C00H H00H 119.60(9) . . ?
H00I C00I C00E 117.24(9) . . ?
C00J C00I C00E 125.52(14) . . ?
C00J C00I H00I 117.24(9) . . ?
C00T C00J C00I 122.53(15) . . ?
C00U C00J C00I 119.29(15) . . ?
C00U C00J C00T 118.18(15) . . ?
H00K C00K C00A 120.30(8) . . ?
C00N C00K C00A 119.41(14) . . ?
C00N C00K H00K 120.30(9) . . ?
H00L C00L C00B 119.74(8) . . ?
C00R C00L C00B 120.51(14) . . ?
C00R C00L H00L 119.74(10) . . ?
H00a C00M O002 110.08(8) . . ?
H00b C00M O002 110.08(7) . . ?
H00b C00M H00a 108.4 . . ?
C00W C00M O002 108.11(12) . . ?
C00W C00M H00a 110.08(9) . . ?
C00W C00M H00b 110.08(9) . . ?
H00N C00N C00K 120.02(9) . . ?
C00S C00N C00K 119.96(15) . . ?
C00S C00N H00N 120.02(10) . . ?
H00O C00O C00F 119.96(9) . . ?
C00S C00O C00F 120.08(15) . . ?
C00S C00O H00O 119.96(9) . . ?
H00P C00P C00H 119.86(9) . . ?
C00Q C00P C00H 120.28(15) . . ?
C00Q C00P H00P 119.86(9) . . ?
H00Q C00Q C00P 120.14(9) . . ?
C00R C00Q C00P 119.71(14) . . ?
C00R C00Q H00Q 120.14(9) . . ?
C00Q C00R C00L 120.29(15) . . ?
H00R C00R C00L 119.85(10) . . ?
H00R C00R C00Q 119.85(9) . . ?
C00O C00S C00N 120.70(14) . . ?
H00S C00S C00N 119.65(10) . . ?
H00S C00S C00O 119.65(9) . . ?
H00T C00T C00J 119.75(10) . . ?
C00Y C00T C00J 120.50(18) . . ?
C00Y C00T H00T 119.75(12) . . ?
H00U C00U C00J 119.54(10) . . ?
C00V C00U C00J 120.92(17) . . ?
C00V C00U H00U 119.54(12) . . ?
H00V C00V C00U 119.96(12) . . ?
C00X C00V C00U 120.08(19) . . ?
C00X C00V H00V 119.96(11) . . ?
H00c C00W C00M 109.5 . . ?
H00d C00W C00M 109.5 . . ?
H00d C00W H00c 109.5 . . ?
H00g C00W C00M 109.5 . . ?
H00g C00W H00c 109.5 . . ?
H00g C00W H00d 109.5 . . ?
H00X C00X C00V 120.07(11) . . ?
C00Y C00X C00V 119.86(17) . . ?
C00Y C00X H00X 120.07(11) . . ?
C00X C00Y C00T 120.47(18) . . ?
H00Y C00Y C00T 119.77(12) . . ?
H00Y C00Y C00X 119.77(11) . . ?
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 C00C 1.4005(16) . ?
O001 C00G 1.3695(16) . ?
O002 C00D 1.3365(18) . ?
O002 C00M 1.4549(17) . ?
O003 C00D 1.2126(16) . ?
O004 C009 1.2205(17) . ?
O005 C00G 1.1987(17) . ?
C006 H006 0.9300 . ?
C006 C008 1.3366(19) . ?
C006 C00B 1.4624(18) . ?
C007 C009 1.5197(17) . ?
C007 C00C 1.344(2) . ?
C007 C00D 1.4776(19) . ?
C008 H008 0.9300 . ?
C008 C009 1.4598(18) . ?
C00A C00F 1.396(2) . ?
C00A C00G 1.4799(18) . ?
C00A C00K 1.392(2) . ?
C00B C00H 1.3948(19) . ?
C00B C00L 1.3988(19) . ?
C00C C00E 1.4438(19) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.330(2) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.381(2) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.388(2) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.464(2) . ?
C00J C00T 1.400(2) . ?
C00J C00U 1.392(2) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.387(2) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.386(2) . ?
C00M H00a 0.9700 . ?
C00M H00b 0.9700 . ?
C00M C00W 1.488(2) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.379(2) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.385(2) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.377(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.389(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.383(2) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.390(2) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.374(3) . ?
C00W H00c 0.9600 . ?
C00W H00d 0.9600 . ?
C00W H00g 0.9600 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.382(3) . ?
C00Y H00Y 0.9300 . ?
