#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:05:09 +0100 (Sat 06 de Nov de 2021) $
#$Revision: 270406 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129096.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_7129096
loop_
_publ_author_name
'Chen, Xiangtao'
'Yu, Lei'
'Wang, Huijing'
'Zhang, Wen'
'Tang, Pei'
'Chen, Fener'
_publ_section_title
;
 Stereoselective total synthesis of (+-)-vindeburnol and
 (+-)-16-epi-vindeburnol.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11669
_journal_page_last               11672
_journal_paper_doi               10.1039/d1cc04980a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C17 H20 N2 O2'
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.35
_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   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc28ldcn
_audit_creation_date             2021-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1352(3)
_cell_length_b                   18.7726(5)
_cell_length_c                   15.8738(5)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    297.1(5)
_cell_measurement_theta_max      71.2440
_cell_measurement_theta_min      5.0660
_cell_volume                     2931.14(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  37.00   1.00    1.00    --  -34.98  19.00 -30.00  110
  2  ω     16.00 103.00   1.00    1.00    --   34.98  57.00  90.00   87
  3  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -30.00   67
  4  ω     23.00  90.00   1.00    1.00    --   34.98-125.00-180.00   67
  5  ω    -34.00  64.00   1.00    1.00    --   34.98 -77.00 -60.00   98
  6  ω    -33.00  53.00   1.00    1.00    --   34.98 -57.00-150.00   86
  7  ω    -33.00  53.00   1.00    1.00    --   34.98 -57.00 150.00   86
  8  ω     39.00 127.00   1.00    3.85    --  106.90 -61.00-150.00   88
  9  ω     35.00 133.00   1.00    3.85    --  106.90 -30.00-180.00   98
 10  ω     37.00 110.00   1.00    3.85    --  106.90 -94.00-180.00   73
 11  ω     35.00 133.00   1.00    3.85    --  106.90 -30.00  30.00   98
 12  ω     87.00 177.00   1.00    3.85    --  106.90  45.00-150.00   90
 13  ω     37.00 127.00   1.00    3.85    --  106.90 -45.00 120.00   90
 14  ω     57.00  69.00   1.00    3.85    --  106.90 178.00  30.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1301468000
_diffrn_orient_matrix_UB_12      -0.0142713000
_diffrn_orient_matrix_UB_13      0.0313303000
_diffrn_orient_matrix_UB_21      -0.0871841000
_diffrn_orient_matrix_UB_22      0.0188358000
_diffrn_orient_matrix_UB_23      -0.0909176000
_diffrn_orient_matrix_UB_31      0.0027321000
_diffrn_orient_matrix_UB_32      -0.0785576000
_diffrn_orient_matrix_UB_33      -0.0274189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13940
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.354
_diffrn_reflns_theta_min         3.712
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048
_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     381
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0565
_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)+(0.0900P)²+0.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4624
_reflns_number_total             5563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04980a2.cif
_cod_data_source_block           cfe-cxt-200424a
_cod_depositor_comments
'Adding full bibliography for 7129096--7129098.cif.'
_cod_database_code               7129096
_shelx_shelxl_version_number     2014/7
_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 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00G(H00L), C00L(H00M), C00O(H00O)
1.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00M(H00C,H00D), C00R(H00E,H00G), C00T(H00H,H00I), C00V(H00Q,
 H00R), C00X(H00T,H00V), C00Y(H00J,H00K), C00Z(H00X,H00Y), C012(H01C,H01D),
 C014(H01E,H01F), C015(H01A,H01B), C016(H01G,H01H)
1.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C00N(H00N), C00S(H00S), C010(H010), C011(H011),
 C013(H013)
1.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003)
;
_olex2_date_sample_data_collection 2020-06-16
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.804
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
O001 O 0.42048(15) 0.31704(9) 0.29692(10) 0.0608(4) Uani 1 1 d . . . . .
H001 H 0.4160 0.2795 0.2700 0.091 Uiso 1 1 calc GR . . . .
O002 O 0.89405(16) 0.30635(8) 0.70067(9) 0.0615(4) Uani 1 1 d . . . . .
O003 O -0.27907(15) 0.31631(9) -0.14366(10) 0.0603(4) Uani 1 1 d . . . . .
H003 H -0.3190 0.2797 -0.1631 0.090 Uiso 1 1 calc GR . . . .
N004 N 0.42051(14) 0.37226(8) 0.46036(9) 0.0409(3) Uani 1 1 d . . . . .
H004 H 0.4056 0.3509 0.4110 0.049 Uiso 1 1 calc R . . . .
N005 N -0.03229(14) 0.37135(8) -0.04998(9) 0.0429(3) Uani 1 1 d . . . . .
H005 H -0.0995 0.3511 -0.0854 0.051 Uiso 1 1 calc R . . . .
N006 N 0.77840(14) 0.36451(8) 0.58141(10) 0.0415(3) Uani 1 1 d . . . . .
N007 N -0.05327(17) 0.36139(8) 0.17801(10) 0.0470(4) Uani 1 1 d . . . . .
O008 O 0.06823(19) 0.30183(9) 0.29417(10) 0.0726(5) Uani 1 1 d . . . . .
C009 C 0.39017(18) 0.42957(9) 0.57893(11) 0.0397(4) Uani 1 1 d . . . . .
C00A C 0.54658(17) 0.38651(9) 0.51393(10) 0.0374(4) Uani 1 1 d . . . . .
C00B C 0.53232(17) 0.42151(9) 0.58632(11) 0.0394(4) Uani 1 1 d . . . . .
C00C C 0.32270(17) 0.39808(9) 0.49930(11) 0.0395(4) Uani 1 1 d . . . . .
C00D C -0.02271(17) 0.38404(9) 0.03699(11) 0.0410(4) Uani 1 1 d . . . . .
C00E C 0.08315(17) 0.39636(10) -0.07042(12) 0.0423(4) Uani 1 1 d . . . . .
C00F C 0.68079(17) 0.36605(9) 0.49542(11) 0.0383(4) Uani 1 1 d . . . . .
H00F H 0.7079 0.4055 0.4629 0.046 Uiso 1 1 calc R . . . .
C00G C -0.12797(18) 0.36392(10) 0.08541(11) 0.0419(4) Uani 1 1 d . . . . .
H00L H -0.1929 0.4034 0.0790 0.050 Uiso 1 1 calc R . . . .
C00H C 0.16739(18) 0.42559(9) 0.00591(13) 0.0453(4) Uani 1 1 d . . . . .
C00I C 0.83293(17) 0.30511(10) 0.62335(12) 0.0434(4) Uani 1 1 d . . . . .
C00J C 0.09741(18) 0.41742(9) 0.07295(12) 0.0441(4) Uani 1 1 d . . . . .
C00K C 0.78228(18) 0.43137(10) 0.62989(13) 0.0479(4) Uani 1 1 d . . . . .
H00A H 0.7962 0.4709 0.5936 0.058 Uiso 1 1 calc R . . . .
H00B H 0.8582 0.4303 0.6805 0.058 Uiso 1 1 calc R . . . .
C00L C -0.21027(18) 0.29568(10) 0.05315(12) 0.0452(4) Uani 1 1 d . . . . .
H00M H -0.1584 0.2672 0.0206 0.054 Uiso 1 1 calc R . . . .
C00M C 0.65103(19) 0.44289(11) 0.65856(12) 0.0484(4) Uani 1 1 d . . . . .
H00C H 0.6521 0.4146 0.7098 0.058 Uiso 1 1 calc R . . . .
H00D H 0.6428 0.4926 0.6730 0.058 Uiso 1 1 calc R . . . .
C00N C 0.3113(2) 0.45914(10) 0.63152(13) 0.0486(4) Uani 1 1 d . . . . .
H00N H 0.3528 0.4807 0.6840 0.058 Uiso 1 1 calc R . . . .
C00O C 0.67974(17) 0.29786(10) 0.44021(11) 0.0426(4) Uani 1 1 d . . . . .
H00O H 0.6011 0.2690 0.4444 0.051 Uiso 1 1 calc R . . . .
C00P C 0.18159(18) 0.39473(10) 0.47241(13) 0.0466(4) Uani 1 1 d . . . . .
H00P H 0.1387 0.3735 0.4200 0.056 Uiso 1 1 calc R . . . .
C00Q C -0.0179(2) 0.30173(11) 0.22443(12) 0.0517(5) Uani 1 1 d . . . . .
C00R C 0.80757(19) 0.25450(11) 0.47560(13) 0.0501(4) Uani 1 1 d . . . . .
H00E H 0.8029 0.2102 0.4435 0.060 Uiso 1 1 calc R . . . .
H00G H 0.8864 0.2808 0.4682 0.060 Uiso 1 1 calc R . . . .
C00S C 0.1226(2) 0.39377(11) -0.14849(13) 0.0510(5) Uani 1 1 d . . . . .
H00S H 0.0666 0.3741 -0.1982 0.061 Uiso 1 1 calc R . . . .
C00T C 0.8221(2) 0.23866(11) 0.57064(14) 0.0535(5) Uani 1 1 d . . . . .
H00H H 0.7440 0.2115 0.5775 0.064 Uiso 1 1 calc R . . . .
H00I H 0.9026 0.2098 0.5919 0.064 Uiso 1 1 calc R . . . .
C00U C 0.1079(2) 0.42397(11) 0.52608(14) 0.0542(5) Uani 1 1 d . . . . .
H00U H 0.0135 0.4224 0.5097 0.065 Uiso 1 1 calc R . . . .
C00V C 0.1394(2) 0.43766(11) 0.16704(13) 0.0564(5) Uani 1 1 d . . . . .
H00Q H 0.1688 0.4870 0.1726 0.068 Uiso 1 1 calc R . . . .
H00R H 0.2148 0.4081 0.1967 0.068 Uiso 1 1 calc R . . . .
C00W C 0.1721(2) 0.45595(11) 0.60469(14) 0.0562(5) Uani 1 1 d . . . . .
H00W H 0.1196 0.4755 0.6395 0.067 Uiso 1 1 calc R . . . .
C00X C 0.0200(2) 0.42769(10) 0.20780(13) 0.0539(5) Uani 1 1 d . . . . .
H00T H 0.0525 0.4266 0.2705 0.065 Uiso 1 1 calc R . . . .
H00V H -0.0417 0.4677 0.1927 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.6687(2) 0.31429(12) 0.34403(13) 0.0542(5) Uani 1 1 d . . . . .
H00J H 0.7468 0.3428 0.3402 0.065 Uiso 1 1 calc R . . . .
H00K H 0.6751 0.2696 0.3145 0.065 Uiso 1 1 calc R . . . .
C00Z C -0.2294(2) 0.25148(12) 0.12971(13) 0.0578(5) Uani 1 1 d . . . . .
H00X H -0.2858 0.2774 0.1606 0.069 Uiso 1 1 calc R . . . .
H00Y H -0.2753 0.2073 0.1087 0.069 Uiso 1 1 calc R . . . .
C010 C 0.2487(2) 0.42168(12) -0.14900(16) 0.0599(5) Uani 1 1 d . . . . .
H010 H 0.2778 0.4208 -0.2002 0.072 Uiso 1 1 calc R . . . .
C011 C 0.2949(2) 0.45299(11) 0.00239(16) 0.0572(5) Uani 1 1 d . . . . .
H011 H 0.3526 0.4722 0.0517 0.069 Uiso 1 1 calc R . . . .
C012 C -0.0946(3) 0.23526(11) 0.19027(14) 0.0613(6) Uani 1 1 d . . . . .
H01C H -0.0405 0.2070 0.1599 0.074 Uiso 1 1 calc R . . . .
H01D H -0.1090 0.2072 0.2386 0.074 Uiso 1 1 calc R . . . .
C013 C 0.3331(2) 0.45105(12) -0.07475(18) 0.0657(6) Uani 1 1 d . . . . .
H013 H 0.4169 0.4697 -0.0775 0.079 Uiso 1 1 calc R . . . .
C014 C -0.3519(2) 0.35120(12) -0.09049(14) 0.0585(5) Uani 1 1 d . . . . .
H01E H -0.4456 0.3569 -0.1227 0.070 Uiso 1 1 calc R . . . .
H01F H -0.3139 0.3984 -0.0767 0.070 Uiso 1 1 calc R . . . .
C015 C 0.5424(2) 0.35247(12) 0.29512(13) 0.0573(5) Uani 1 1 d . . . . .
H01A H 0.5407 0.3997 0.3197 0.069 Uiso 1 1 calc R . . . .
H01B H 0.5470 0.3582 0.2352 0.069 Uiso 1 1 calc R . . . .
C016 C -0.3496(2) 0.31233(13) -0.00715(14) 0.0595(5) Uani 1 1 d . . . . .
H01G H -0.3977 0.2676 -0.0218 0.071 Uiso 1 1 calc R . . . .
H01H H -0.4007 0.3404 0.0254 0.071 Uiso 1 1 calc R . . . .
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
C015 O001 H001 109.5 . . ?
C014 O003 H003 109.5 . . ?
C00A N004 H004 125.8 . . ?
C00C N004 H004 125.8 . . ?
C00C N004 C00A 108.37(14) . . ?
C00D N005 H005 125.7 . . ?
C00E N005 H005 125.7 . . ?
C00E N005 C00D 108.62(14) . . ?
C00I N006 C00F 125.11(15) . . ?
C00I N006 C00K 119.52(15) . . ?
C00K N006 C00F 113.21(14) . . ?
C00Q N007 C00G 125.19(15) . . ?
C00Q N007 C00X 118.93(16) . . ?
C00X N007 C00G 112.94(15) . . ?
C00C C009 C00B 106.90(15) . . ?
C00N C009 C00B 134.68(17) . . ?
C00N C009 C00C 118.41(17) . . ?
N004 C00A C00F 125.10(15) . . ?
C00B C00A N004 110.05(15) . . ?
C00B C00A C00F 124.84(15) . . ?
C009 C00B C00M 129.94(16) . . ?
C00A C00B C009 107.02(15) . . ?
C00A C00B C00M 123.00(16) . . ?
N004 C00C C009 107.66(15) . . ?
N004 C00C C00P 130.11(17) . . ?
C00P C00C C009 122.20(17) . . ?
N005 C00D C00G 125.41(15) . . ?
C00J C00D N005 109.73(16) . . ?
C00J C00D C00G 124.86(16) . . ?
N005 C00E C00H 107.68(16) . . ?
N005 C00E C00S 130.08(17) . . ?
C00S C00E C00H 122.19(17) . . ?
N006 C00F C00A 105.00(13) . . ?
N006 C00F H00F 106.9 . . ?
N006 C00F C00O 114.66(14) . . ?
C00A C00F H00F 106.9 . . ?
C00A C00F C00O 115.89(14) . . ?
C00O C00F H00F 106.9 . . ?
N007 C00G C00D 105.00(14) . . ?
N007 C00G H00L 107.3 . . ?
N007 C00G C00L 114.03(15) . . ?
C00D C00G H00L 107.3 . . ?
C00D C00G C00L 115.50(14) . . ?
C00L C00G H00L 107.3 . . ?
C00E C00H C00J 106.99(16) . . ?
C011 C00H C00E 118.65(19) . . ?
C011 C00H C00J 134.34(19) . . ?
O002 C00I N006 121.57(17) . . ?
O002 C00I C00T 121.66(17) . . ?
N006 C00I C00T 116.69(16) . . ?
C00D C00J C00H 106.96(16) . . ?
C00D C00J C00V 122.86(19) . . ?
C00H C00J C00V 130.16(17) . . ?
N006 C00K H00A 109.4 . . ?
N006 C00K H00B 109.4 . . ?
N006 C00K C00M 111.31(14) . . ?
H00A C00K H00B 108.0 . . ?
C00M C00K H00A 109.4 . . ?
C00M C00K H00B 109.4 . . ?
C00G C00L H00M 108.2 . . ?
C00Z C00L C00G 110.45(15) . . ?
C00Z C00L H00M 108.2 . . ?
C00Z C00L C016 109.50(16) . . ?
C016 C00L C00G 112.29(16) . . ?
C016 C00L H00M 108.2 . . ?
C00B C00M C00K 109.31(15) . . ?
C00B C00M H00C 109.8 . . ?
C00B C00M H00D 109.8 . . ?
C00K C00M H00C 109.8 . . ?
C00K C00M H00D 109.8 . . ?
H00C C00M H00D 108.3 . . ?
C009 C00N H00N 120.4 . . ?
C00W C00N C009 119.24(18) . . ?
C00W C00N H00N 120.4 . . ?
C00F C00O H00O 108.3 . . ?
C00R C00O C00F 110.16(14) . . ?
C00R C00O H00O 108.3 . . ?
C00R C00O C00Y 109.06(15) . . ?
C00Y C00O C00F 112.67(15) . . ?
C00Y C00O H00O 108.3 . . ?
C00C C00P H00P 121.2 . . ?
C00U C00P C00C 117.58(18) . . ?
C00U C00P H00P 121.2 . . ?
N007 C00Q C012 116.70(18) . . ?
O008 C00Q N007 121.97(19) . . ?
O008 C00Q C012 121.22(19) . . ?
C00O C00R H00E 109.6 . . ?
C00O C00R H00G 109.6 . . ?
H00E C00R H00G 108.1 . . ?
C00T C00R C00O 110.13(16) . . ?
C00T C00R H00E 109.6 . . ?
C00T C00R H00G 109.6 . . ?
C00E C00S H00S 121.4 . . ?
C010 C00S C00E 117.1(2) . . ?
C010 C00S H00S 121.4 . . ?
C00I C00T C00R 111.85(17) . . ?
C00I C00T H00H 109.2 . . ?
C00I C00T H00I 109.2 . . ?
C00R C00T H00H 109.2 . . ?
C00R C00T H00I 109.2 . . ?
H00H C00T H00I 107.9 . . ?
C00P C00U H00U 119.3 . . ?
C00P C00U C00W 121.32(18) . . ?
C00W C00U H00U 119.3 . . ?
C00J C00V H00Q 109.8 . . ?
C00J C00V H00R 109.8 . . ?
C00J C00V C00X 109.27(16) . . ?
H00Q C00V H00R 108.3 . . ?
C00X C00V H00Q 109.8 . . ?
C00X C00V H00R 109.8 . . ?
C00N C00W C00U 121.24(18) . . ?
C00N C00W H00W 119.4 . . ?
C00U C00W H00W 119.4 . . ?
N007 C00X C00V 111.17(16) . . ?
N007 C00X H00T 109.4 . . ?
N007 C00X H00V 109.4 . . ?
C00V C00X H00T 109.4 . . ?
C00V C00X H00V 109.4 . . ?
H00T C00X H00V 108.0 . . ?
C00O C00Y H00J 108.0 . . ?
C00O C00Y H00K 108.0 . . ?
H00J C00Y H00K 107.3 . . ?
C015 C00Y C00O 117.16(16) . . ?
C015 C00Y H00J 108.0 . . ?
C015 C00Y H00K 108.0 . . ?
C00L C00Z H00X 109.5 . . ?
C00L C00Z H00Y 109.5 . . ?
H00X C00Z H00Y 108.1 . . ?
C012 C00Z C00L 110.53(17) . . ?
C012 C00Z H00X 109.5 . . ?
C012 C00Z H00Y 109.5 . . ?
C00S C010 H010 119.2 . . ?
C00S C010 C013 121.7(2) . . ?
C013 C010 H010 119.2 . . ?
C00H C011 H011 120.4 . . ?
C013 C011 C00H 119.1(2) . . ?
C013 C011 H011 120.4 . . ?
C00Q C012 H01C 109.2 . . ?
C00Q C012 H01D 109.2 . . ?
C00Z C012 C00Q 112.03(18) . . ?
C00Z C012 H01C 109.2 . . ?
C00Z C012 H01D 109.2 . . ?
H01C C012 H01D 107.9 . . ?
C010 C013 H013 119.4 . . ?
C011 C013 C010 121.2(2) . . ?
C011 C013 H013 119.4 . . ?
O003 C014 H01E 108.8 . . ?
O003 C014 H01F 108.8 . . ?
O003 C014 C016 113.67(18) . . ?
H01E C014 H01F 107.7 . . ?
C016 C014 H01E 108.8 . . ?
C016 C014 H01F 108.8 . . ?
O001 C015 C00Y 113.87(18) . . ?
O001 C015 H01A 108.8 . . ?
O001 C015 H01B 108.8 . . ?
C00Y C015 H01A 108.8 . . ?
C00Y C015 H01B 108.8 . . ?
H01A C015 H01B 107.7 . . ?
C00L C016 H01G 107.9 . . ?
C00L C016 H01H 107.9 . . ?
C014 C016 C00L 117.60(17) . . ?
C014 C016 H01G 107.9 . . ?
C014 C016 H01H 107.9 . . ?
H01G C016 H01H 107.2 . . ?
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
O001 H001 0.8200 . ?
O001 C015 1.410(3) . ?
O002 C00I 1.235(2) . ?
O003 H003 0.8200 . ?
O003 C014 1.410(3) . ?
N004 H004 0.8600 . ?
N004 C00A 1.380(2) . ?
N004 C00C 1.377(2) . ?
N005 H005 0.8600 . ?
N005 C00D 1.381(2) . ?
N005 C00E 1.370(2) . ?
N006 C00F 1.480(2) . ?
N006 C00I 1.347(2) . ?
N006 C00K 1.468(2) . ?
N007 C00G 1.483(2) . ?
N007 C00Q 1.341(2) . ?
N007 C00X 1.468(2) . ?
O008 C00Q 1.233(2) . ?
C009 C00B 1.425(2) . ?
C009 C00C 1.414(2) . ?
C009 C00N 1.402(2) . ?
C00A C00B 1.361(2) . ?
C00A C00F 1.509(2) . ?
C00B C00M 1.503(2) . ?
C00C C00P 1.392(2) . ?
C00D C00G 1.506(2) . ?
C00D C00J 1.366(2) . ?
C00E C00H 1.414(3) . ?
C00E C00S 1.392(3) . ?
C00F H00F 0.9800 . ?
C00F C00O 1.550(2) . ?
C00G H00L 0.9800 . ?
C00G C00L 1.547(2) . ?
C00H C00J 1.422(3) . ?
C00H C011 1.404(3) . ?
C00I C00T 1.491(3) . ?
C00J C00V 1.500(3) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00K C00M 1.522(3) . ?
C00L H00M 0.9800 . ?
C00L C00Z 1.522(3) . ?
C00L C016 1.535(3) . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00W 1.373(3) . ?
C00O H00O 0.9800 . ?
C00O C00R 1.518(2) . ?
C00O C00Y 1.535(3) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.375(3) . ?
C00Q C012 1.501(3) . ?
C00R H00E 0.9700 . ?
C00R H00G 0.9700 . ?
C00R C00T 1.510(3) . ?
C00S H00S 0.9300 . ?
C00S C010 1.383(3) . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.396(3) . ?
C00V H00Q 0.9700 . ?
C00V H00R 0.9700 . ?
C00V C00X 1.515(3) . ?
C00W H00W 0.9300 . ?
C00X H00T 0.9700 . ?
C00X H00V 0.9700 . ?
C00Y H00J 0.9700 . ?
C00Y H00K 0.9700 . ?
C00Y C015 1.509(3) . ?
C00Z H00X 0.9700 . ?
C00Z H00Y 0.9700 . ?
C00Z C012 1.500(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.393(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.371(3) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C013 H013 0.9300 . ?
C014 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C014 C016 1.506(3) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C016 H01G 0.9700 . ?
C016 H01H 0.9700 . ?
