#------------------------------------------------------------------------------
#$Date: 2025-02-01 09:07:15 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131476.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_7131476
loop_
_publ_author_name
'Lin, Dezhi'
'Yang, Hongyu'
'Zhang, Xiao'
'Sun, Huaming'
'Zhang, Xuepeng'
'Jian, Yajun'
'Zhang, Weiqiang'
'Liu, Yunfang'
'Gao, Ziwei'
_publ_section_title
;
 Palladium-catalysed Suzuki-Miyaura coupling of
 α,β-unsaturated superactive triazine esters.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4810
_journal_page_last               4813
_journal_paper_doi               10.1039/d3cc00336a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C14 H13 N3 O4'
_chemical_formula_sum            'C14 H13 N3 O4'
_chemical_formula_weight         287.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.171(3)
_cell_angle_beta                 96.973(3)
_cell_angle_gamma                104.307(4)
_cell_formula_units_Z            4
_cell_length_a                   8.3286(3)
_cell_length_b                   11.3682(5)
_cell_length_c                   15.5301(5)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5720
_cell_measurement_theta_min      4.7250
_cell_volume                     1408.69(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0356
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  91.00   1.00    1.00    --   37.78-125.00  30.00   73
  2  ω     26.00  98.00   1.00    1.00    --   37.78-137.00 -34.00   72
  3  ω     21.00 105.00   1.00    1.00    --   37.78  57.00 120.00   84
  4  ω     19.00 107.00   1.00    1.00    --   37.78  37.00 -90.00   88
  5  ω    -31.00  57.00   1.00    1.00    --   37.78 -37.00 -90.00   88
  6  ω    -30.00  65.00   1.00    1.00    --   37.78 -77.00  30.00   95
  7  ω     11.00 105.00   1.00    1.00    --   37.78  77.00 150.00   94
  8  ω     18.00  91.00   1.00    1.00    --   37.78-125.00   0.00   73
  9  ω     39.00 125.00   1.00    3.31    --  107.59 -45.00 150.00   86
 10  ω     38.00 112.00   1.00    3.31    --  107.59-111.00 -90.00   74
 11  ω     41.00 126.00   1.00    3.31    --  107.59 -61.00 -30.00   85
 12  ω     38.00 112.00   1.00    3.31    --  107.59-111.00 120.00   74
 13  ω     38.00 110.00   1.00    3.31    --  107.59 -94.00 -30.00   72
 14  ω     39.00 125.00   1.00    3.31    --  107.59 -45.00  60.00   86
 15  ω     90.00 174.00   1.00    3.31    --  107.59  61.00 120.00   84
 16  ω     39.00 125.00   1.00    3.31    --  107.59 -45.00 -90.00   86
 17  ω    100.00 178.00   1.00    3.31    --  107.59 111.00  60.00   78
 18  ω     39.00 125.00   1.00    3.31    --  107.59 -45.00 -30.00   86
 19  ω     40.00 134.00   1.00    3.31    --  107.59 -77.00 120.00   94
 20  ω     38.00 177.00   1.00    3.31    --  107.59   0.00  90.00  139
 21  ω     11.00 105.00   1.00    1.00    --   37.78  77.00  30.00   94
 22  ω    -31.00  57.00   1.00    1.00    --   37.78 -37.00-180.00   88
 23  ω     21.00 105.00   1.00    1.00    --   37.78  57.00   0.00   84
 24  ω     -4.00  77.00   1.00    1.00    --   37.78 -99.00 150.00   81
 25  ω     11.00 105.00   1.00    1.00    --   37.78  77.00-150.00   94
 26  ω     11.00 105.00   1.00    1.00    --   37.78  77.00 -60.00   94
 27  ω     21.00 105.00   1.00    1.00    --   37.78  57.00 -60.00   84
 28  ω    -31.00  57.00   1.00    1.00    --   37.78 -37.00  90.00   88
 29  ω     81.00 175.00   1.00    3.31    --  107.59  77.00  60.00   94
 30  ω     81.00 175.00   1.00    3.31    --  107.59  77.00   0.00   94
 31  ω     81.00 175.00   1.00    3.31    --  107.59  77.00 -60.00   94
 32  ω     86.00 178.00   1.00    3.31    --  107.59  30.00-180.00   92
 33  ω     86.00 178.00   1.00    3.31    --  107.59  30.00-150.00   92
 34  ω     81.00 175.00   1.00    3.31    --  107.59  77.00-150.00   94
 35  ω     69.00 178.00   1.00    3.31    --  107.59  15.00 -60.00  109
 36  ω     81.00 175.00   1.00    3.31    --  107.59  77.00  90.00   94
 37  ω     11.00 105.00   1.00    1.00    --   37.78  77.00  90.00   94
 38  ω     19.00 107.00   1.00    1.00    --   37.78  37.00-180.00   88
 39  ω     19.00 107.00   1.00    1.00    --   37.78  37.00  60.00   88
 40  ω     11.00 105.00   1.00    1.00    --   37.78  77.00 -30.00   94
 41  ω     11.00 105.00   1.00    1.00    --   37.78  77.00 -90.00   94
 42  ω     11.00 105.00   1.00    1.00    --   37.78  77.00 120.00   94
 43  ω    -31.00 107.00   1.00    1.00    --   37.78   0.00  30.00  138
 44  ω     19.00 107.00   1.00    1.00    --   37.78  37.00 -60.00   88
 45  ω     81.00 154.00   1.00    3.31    --  107.59  77.00 -30.00   73
;
_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      -0.0314572000
_diffrn_orient_matrix_UB_12      -0.0050628000
_diffrn_orient_matrix_UB_13      -0.1001204000
_diffrn_orient_matrix_UB_21      -0.0037859000
_diffrn_orient_matrix_UB_22      0.1349843000
_diffrn_orient_matrix_UB_23      0.0061373000
_diffrn_orient_matrix_UB_31      0.1901594000
_diffrn_orient_matrix_UB_32      0.0383068000
_diffrn_orient_matrix_UB_33      -0.0022391000
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.578
_diffrn_reflns_theta_min         4.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             546
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0469
_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)+(0.0684P)²+0.2748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4595
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00336a2.cif
_cod_data_source_block           exp_17806
_cod_depositor_comments
;
          Adding full bibliography for 7131476.cif.

2025-01-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C11 H10 N O'
_cod_original_formula_weight         172.20
_cod_original_formula_moiety         '0.667(C14 H13 N3 O4)'
_cod_original_formula_units_Z            6
_cod_database_code               7131476
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C00G(H00G), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C014(H014), C1(H1)
2.b Idealised Me refined as rotating group:
 C012(H01G,H01H,H01I), C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01J,
 H01K,H01L)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.61482(17) 0.36893(11) 0.93730(7) 0.0573(3) Uani 1 1 d . . . . .
O002 O 0.14434(17) 0.38307(10) 0.56575(7) 0.0602(3) Uani 1 1 d . . . . .
O003 O 0.72897(16) 0.74970(11) 0.83859(8) 0.0601(3) Uani 1 1 d . . . . .
O004 O 0.30886(15) 0.78932(10) 0.65862(8) 0.0586(3) Uani 1 1 d . . . . .
O005 O 0.20180(15) 0.55080(11) 0.84635(9) 0.0624(3) Uani 1 1 d . . . . .
O006 O -0.22362(15) 0.58939(11) 0.64898(9) 0.0632(3) Uani 1 1 d . . . . .
O007 O 0.2484(2) 0.34706(12) 0.69779(8) 0.0738(4) Uani 1 1 d . . . . .
N008 N 0.40246(17) 0.45208(11) 0.89147(8) 0.0461(3) Uani 1 1 d . . . . .
O009 O 0.6606(2) 0.30308(12) 0.80685(8) 0.0756(4) Uani 1 1 d . . . . .
N00A N 0.23986(17) 0.58455(12) 0.61453(8) 0.0484(3) Uani 1 1 d . . . . .
N00B N 0.46510(17) 0.64882(11) 0.83992(9) 0.0486(3) Uani 1 1 d . . . . .
N00C N -0.04476(18) 0.47753(11) 0.61027(8) 0.0496(3) Uani 1 1 d . . . . .
N00D N 0.04351(17) 0.68939(11) 0.65552(8) 0.0481(3) Uani 1 1 d . . . . .
N00E N 0.68450(17) 0.55754(12) 0.88613(8) 0.0490(3) Uani 1 1 d . . . . .
C00F C 0.5643(2) 0.46432(13) 0.90126(9) 0.0451(3) Uani 1 1 d . . . . .
C00G C 0.1734(2) 0.16559(13) 0.49682(10) 0.0458(3) Uani 1 1 d . . . . .
H00G H 0.117810 0.215347 0.466277 0.055 Uiso 1 1 calc R U . . .
C00H C 0.18229(19) 0.05394(13) 0.44812(10) 0.0455(3) Uani 1 1 d . . . . .
C00I C 0.6240(2) 0.64778(13) 0.85556(9) 0.0451(3) Uani 1 1 d . . . . .
C00J C 0.1125(2) 0.48775(14) 0.60069(9) 0.0467(4) Uani 1 1 d . . . . .
C00K C 0.1955(2) 0.68378(13) 0.64265(9) 0.0449(3) Uani 1 1 d . . . . .
C00L C -0.0707(2) 0.58373(14) 0.63778(10) 0.0462(3) Uani 1 1 d . . . . .
C00M C 0.7047(2) 0.06511(14) 1.05478(10) 0.0484(3) Uani 1 1 d . . . . .
C00N C 0.3605(2) 0.54887(14) 0.85962(10) 0.0453(3) Uani 1 1 d . . . . .
C00O C 0.2129(2) 0.31497(14) 0.62236(10) 0.0467(3) Uani 1 1 d . . . . .
C00Q C 0.6589(2) 0.28818(14) 0.88168(11) 0.0498(4) Uani 1 1 d . . . . .
C00R C 0.2343(2) 0.20421(14) 0.57848(10) 0.0515(4) Uani 1 1 d . . . . .
H00R H 0.294574 0.158197 0.610085 0.062 Uiso 1 1 calc R U . . .
C00S C 0.6979(2) 0.18606(15) 0.92549(11) 0.0551(4) Uani 1 1 d . . . . .
H00S H 0.738459 0.130622 0.893797 0.066 Uiso 1 1 calc R U . . .
C00T C 0.1176(2) 0.03467(16) 0.36033(11) 0.0559(4) Uani 1 1 d . . . . .
H00T H 0.067574 0.091139 0.334665 0.067 Uiso 1 1 calc R U . . .
C00U C 0.7484(2) -0.03460(16) 1.01749(12) 0.0594(4) Uani 1 1 d . . . . .
H00U H 0.765667 -0.037247 0.959449 0.071 Uiso 1 1 calc R U . . .
C00V C 0.2521(3) -0.03316(16) 0.48516(12) 0.0622(5) Uani 1 1 d . . . . .
H00V H 0.295213 -0.022257 0.543985 0.075 Uiso 1 1 calc R U . . .
C00W C 0.7661(3) -0.12966(17) 1.06628(14) 0.0668(5) Uani 1 1 d . . . . .
H00W H 0.794579 -0.196181 1.040653 0.080 Uiso 1 1 calc R U . . .
C00X C 0.7422(3) -0.12706(17) 1.15211(13) 0.0672(5) Uani 1 1 d . . . . .
H00X H 0.754072 -0.191469 1.184595 0.081 Uiso 1 1 calc R U . . .
C00Y C 0.6807(2) 0.06668(16) 1.14131(11) 0.0587(4) Uani 1 1 d . . . . .
H00Y H 0.650937 0.132416 1.167252 0.070 Uiso 1 1 calc R U . . .
C00Z C 0.1268(3) -0.06736(18) 0.31075(12) 0.0667(5) Uani 1 1 d . . . . .
H00Z H 0.085233 -0.078352 0.251720 0.080 Uiso 1 1 calc R U . . .
C010 C 0.1970(3) -0.15252(18) 0.34821(14) 0.0720(5) Uani 1 1 d . . . . .
H010 H 0.203207 -0.221200 0.314697 0.086 Uiso 1 1 calc R U . . .
C011 C 0.7006(3) -0.02845(18) 1.18963(12) 0.0694(5) Uani 1 1 d . . . . .
H011 H 0.685619 -0.025684 1.248018 0.083 Uiso 1 1 calc R U . . .
C012 C 0.4796(2) 0.7938(2) 0.64852(14) 0.0723(5) Uani 1 1 d . . . . .
H01G H 0.484090 0.761072 0.590786 0.109 Uiso 1 1 calc R U . . .
H01H H 0.523179 0.746405 0.690346 0.109 Uiso 1 1 calc R U . . .
H01I H 0.545417 0.876749 0.657683 0.109 Uiso 1 1 calc R U . . .
C013 C 0.9055(3) 0.7594(2) 0.85355(14) 0.0738(5) Uani 1 1 d . . . . .
H01A H 0.931509 0.699446 0.815415 0.111 Uiso 1 1 calc R U . . .
H01B H 0.937294 0.745896 0.912968 0.111 Uiso 1 1 calc R U . . .
H01C H 0.965710 0.839325 0.842267 0.111 Uiso 1 1 calc R U . . .
C014 C 0.2581(3) -0.13609(18) 0.43550(14) 0.0768(6) Uani 1 1 d . . . . .
H014 H 0.303795 -0.194624 0.461235 0.092 Uiso 1 1 calc R U . . .
C015 C 0.0789(3) 0.4477(2) 0.86780(18) 0.0810(6) Uani 1 1 d . . . . .
H01D H 0.081917 0.376125 0.832832 0.121 Uiso 1 1 calc R U . . .
H01E H -0.030244 0.462042 0.856598 0.121 Uiso 1 1 calc R U . . .
H01F H 0.102999 0.435989 0.928285 0.121 Uiso 1 1 calc R U . . .
C016 C -0.3588(3) 0.4805(2) 0.62822(17) 0.0794(6) Uani 1 1 d . . . . .
H01J H -0.361171 0.448877 0.569343 0.119 Uiso 1 1 calc R U . . .
H01K H -0.463025 0.499680 0.634339 0.119 Uiso 1 1 calc R U . . .
H01L H -0.342024 0.420598 0.667172 0.119 Uiso 1 1 calc R U . . .
C1 C 0.6792(2) 0.16775(14) 1.00695(10) 0.0483(3) Uiso 1 1 d . . . . .
H1 H 0.645465 0.227556 1.038040 0.058 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 0.0181 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'
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
C00Q O001 C00F 116.92(11) . . ?
C00O O002 C00J 117.08(11) . . ?
C00I O003 C013 118.72(14) . . ?
C00K O004 C012 118.83(14) . . ?
C00N O005 C015 118.18(14) . . ?
C00L O006 C016 118.58(14) . . ?
C00F N008 C00N 112.35(13) . . ?
C00J N00A C00K 112.12(13) . . ?
C00I N00B C00N 113.72(13) . . ?
C00J N00C C00L 111.97(14) . . ?
C00K N00D C00L 113.79(13) . . ?
C00F N00E C00I 111.88(13) . . ?
N008 C00F O001 114.67(14) . . ?
N008 C00F N00E 128.97(13) . . ?
N00E C00F O001 116.23(14) . . ?
C00H C00G H00G 116.0 . . ?
C00R C00G H00G 116.0 . . ?
C00R C00G C00H 127.98(14) . . ?
C00T C00H C00G 118.26(14) . . ?
C00V C00H C00G 123.31(15) . . ?
C00V C00H C00T 118.42(15) . . ?
O003 C00I N00E 119.54(14) . . ?
N00B C00I O003 113.68(13) . . ?
N00B C00I N00E 126.78(14) . . ?
N00A C00J O002 116.07(14) . . ?
N00A C00J N00C 129.24(13) . . ?
N00C C00J O002 114.53(14) . . ?
O004 C00K N00A 119.72(14) . . ?
O004 C00K N00D 113.93(13) . . ?
N00D C00K N00A 126.34(15) . . ?
O006 C00L N00C 119.47(15) . . ?
O006 C00L N00D 114.00(13) . . ?
N00D C00L N00C 126.53(15) . . ?
C00U C00M C1 123.60(15) . . ?
C00Y C00M C00U 118.49(15) . . ?
C00Y C00M C1 117.89(14) . . ?
O005 C00N N008 119.74(14) . . ?
O005 C00N N00B 113.99(13) . . ?
N00B C00N N008 126.27(15) . . ?
O002 C00O C00R 112.07(13) . . ?
O007 C00O O002 121.23(14) . . ?
O007 C00O C00R 126.70(14) . . ?
O001 C00Q C00S 112.26(13) . . ?
O009 C00Q O001 121.30(14) . . ?
O009 C00Q C00S 126.43(15) . . ?
C00G C00R C00O 123.84(14) . . ?
C00G C00R H00R 118.1 . . ?
C00O C00R H00R 118.1 . . ?
C00Q C00S H00S 118.0 . . ?
C1 C00S C00Q 124.03(15) . . ?
C1 C00S H00S 118.0 . . ?
C00H C00T H00T 119.6 . . ?
C00Z C00T C00H 120.70(16) . . ?
C00Z C00T H00T 119.6 . . ?
C00M C00U H00U 119.9 . . ?
C00W C00U C00M 120.28(17) . . ?
C00W C00U H00U 119.9 . . ?
C00H C00V H00V 119.7 . . ?
C014 C00V C00H 120.54(17) . . ?
C014 C00V H00V 119.7 . . ?
C00U C00W H00W 119.6 . . ?
C00X C00W C00U 120.73(17) . . ?
C00X C00W H00W 119.6 . . ?
C00W C00X H00X 120.3 . . ?
C00W C00X C011 119.35(16) . . ?
C011 C00X H00X 120.3 . . ?
C00M C00Y H00Y 119.7 . . ?
C011 C00Y C00M 120.64(17) . . ?
C011 C00Y H00Y 119.7 . . ?
C00T C00Z H00Z 119.9 . . ?
C010 C00Z C00T 120.21(18) . . ?
C010 C00Z H00Z 119.9 . . ?
C00Z C010 H010 120.1 . . ?
C00Z C010 C014 119.76(16) . . ?
C014 C010 H010 120.1 . . ?
C00X C011 C00Y 120.50(18) . . ?
C00X C011 H011 119.7 . . ?
C00Y C011 H011 119.7 . . ?
O004 C012 H01G 109.5 . . ?
O004 C012 H01H 109.5 . . ?
O004 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
O003 C013 H01A 109.5 . . ?
O003 C013 H01B 109.5 . . ?
O003 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00V C014 H014 119.8 . . ?
C010 C014 C00V 120.34(18) . . ?
C010 C014 H014 119.8 . . ?
O005 C015 H01D 109.5 . . ?
O005 C015 H01E 109.5 . . ?
O005 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
O006 C016 H01J 109.5 . . ?
O006 C016 H01K 109.5 . . ?
O006 C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00M C1 H1 115.9 . . ?
C00S C1 C00M 128.11(15) . . ?
C00S C1 H1 115.9 . . ?
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
O001 C00F 1.3791(17) . ?
O001 C00Q 1.3707(18) . ?
O002 C00J 1.3784(17) . ?
O002 C00O 1.3674(18) . ?
O003 C00I 1.3288(19) . ?
O003 C013 1.436(2) . ?
O004 C00K 1.3202(19) . ?
O004 C012 1.438(2) . ?
O005 C00N 1.319(2) . ?
O005 C015 1.437(2) . ?
O006 C00L 1.3224(19) . ?
O006 C016 1.443(2) . ?
O007 C00O 1.1867(19) . ?
N008 C00F 1.309(2) . ?
N008 C00N 1.3361(19) . ?
O009 C00Q 1.185(2) . ?
N00A C00J 1.313(2) . ?
N00A C00K 1.3382(19) . ?
N00B C00I 1.319(2) . ?
N00B C00N 1.326(2) . ?
N00C C00J 1.314(2) . ?
N00C C00L 1.3346(19) . ?
N00D C00K 1.321(2) . ?
N00D C00L 1.326(2) . ?
N00E C00F 1.320(2) . ?
N00E C00I 1.3354(19) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.464(2) . ?
C00G C00R 1.316(2) . ?
C00H C00T 1.388(2) . ?
C00H C00V 1.384(2) . ?
C00M C00U 1.391(2) . ?
C00M C00Y 1.382(2) . ?
C00M C1 1.462(2) . ?
C00O C00R 1.459(2) . ?
C00Q C00S 1.462(2) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C1 1.315(2) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.380(2) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.381(2) . ?
C00V H00V 0.9300 . ?
C00V C014 1.380(2) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.371(3) . ?
C00X H00X 0.9300 . ?
C00X C011 1.373(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.381(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.370(3) . ?
C010 H010 0.9300 . ?
C010 C014 1.375(3) . ?
C011 H011 0.9300 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C016 H01L 0.9600 . ?
C1 H1 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00Q C00S C1 5.5(3) . . . . ?
O002 C00O C00R C00G -9.1(2) . . . . ?
O007 C00O C00R C00G 171.01(19) . . . . ?
O009 C00Q C00S C1 -173.4(2) . . . . ?
C00F O001 C00Q O009 3.3(3) . . . . ?
C00F O001 C00Q C00S -175.64(15) . . . . ?
C00F N008 C00N O005 -179.70(13) . . . . ?
C00F N008 C00N N00B -0.7(2) . . . . ?
C00F N00E C00I O003 178.62(13) . . . . ?
C00F N00E C00I N00B -0.8(2) . . . . ?
C00G C00H C00T C00Z 178.22(16) . . . . ?
C00G C00H C00V C014 -179.39(18) . . . . ?
C00H C00G C00R C00O -177.39(15) . . . . ?
C00H C00T C00Z C010 1.4(3) . . . . ?
C00H C00V C014 C010 0.9(3) . . . . ?
C00I N00B C00N O005 178.25(13) . . . . ?
C00I N00B C00N N008 -0.8(2) . . . . ?
C00I N00E C00F O001 -176.75(12) . . . . ?
C00I N00E C00F N008 -1.1(2) . . . . ?
C00J O002 C00O O007 -2.5(3) . . . . ?
C00J O002 C00O C00R 177.63(14) . . . . ?
C00J N00A C00K O004 -179.16(13) . . . . ?
C00J N00A C00K N00D -0.5(2) . . . . ?
C00J N00C C00L O006 178.64(13) . . . . ?
C00J N00C C00L N00D -0.9(2) . . . . ?
C00K N00A C00J O002 175.61(12) . . . . ?
C00K N00A C00J N00C 0.4(2) . . . . ?
C00K N00D C00L O006 -178.78(13) . . . . ?
C00K N00D C00L N00C 0.7(2) . . . . ?
C00L N00C C00J O002 -175.06(12) . . . . ?
C00L N00C C00J N00A 0.3(2) . . . . ?
C00L N00D C00K O004 178.75(12) . . . . ?
C00L N00D C00K N00A 0.0(2) . . . . ?
C00M C00U C00W C00X -0.4(3) . . . . ?
C00M C00Y C011 C00X -0.9(3) . . . . ?
C00N N008 C00F O001 177.50(12) . . . . ?
C00N N008 C00F N00E 1.8(2) . . . . ?
C00N N00B C00I O003 -177.83(12) . . . . ?
C00N N00B C00I N00E 1.6(2) . . . . ?
C00O O002 C00J N00A 82.93(18) . . . . ?
C00O O002 C00J N00C -101.10(16) . . . . ?
C00Q O001 C00F N008 103.44(16) . . . . ?
C00Q O001 C00F N00E -80.26(18) . . . . ?
C00Q C00S C1 C00M 175.90(16) . . . . ?
C00R C00G C00H C00T -176.16(17) . . . . ?
C00R C00G C00H C00V 3.8(3) . . . . ?
C00T C00H C00V C014 0.5(3) . . . . ?
C00T C00Z C010 C014 0.1(3) . . . . ?
C00U C00M C00Y C011 0.3(3) . . . . ?
C00U C00M C1 C00S -2.7(3) . . . . ?
C00U C00W C00X C011 -0.2(3) . . . . ?
C00V C00H C00T C00Z -1.7(3) . . . . ?
C00W C00X C011 C00Y 0.8(3) . . . . ?
C00Y C00M C00U C00W 0.3(3) . . . . ?
C00Y C00M C1 C00S 178.61(18) . . . . ?
C00Z C010 C014 C00V -1.2(4) . . . . ?
C012 O004 C00K N00A -2.4(2) . . . . ?
C012 O004 C00K N00D 178.76(14) . . . . ?
C013 O003 C00I N00B 179.69(14) . . . . ?
C013 O003 C00I N00E 0.2(2) . . . . ?
C015 O005 C00N N008 0.6(2) . . . . ?
C015 O005 C00N N00B -178.50(16) . . . . ?
C016 O006 C00L N00C -2.0(2) . . . . ?
C016 O006 C00L N00D 177.58(15) . . . . ?
C1 C00M C00U C00W -178.32(17) . . . . ?
C1 C00M C00Y C011 179.07(18) . . . . ?
