#------------------------------------------------------------------------------
#$Date: 2022-01-19 01:08:21 +0200 (Wed, 19 Jan 2022) $
#$Revision: 272110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566035.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_1566035
loop_
_publ_author_name
'Ji, Dong-Sheng'
'Liang, Hui'
'Yang, Kai-Xuan'
'Feng, Zhitao'
'Luo, Yong-Chun'
'Xu, Guo-Qiang'
'Gu, Yucheng'
'Xu, Peng-Fei'
_publ_section_title
;
 Solvent Directed Chemical Divergent Synthesis of β-Lactams and α-Amino
 Acid Derivatives with Chiral Isothiourea
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06127E
_journal_year                    2022
_chemical_formula_moiety         'C26 H27 N O5'
_chemical_formula_sum            'C26 H27 N O5'
_chemical_formula_weight         433.48
_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.r6403)
;
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.5000(9)
_cell_angle_beta                 93.5092(9)
_cell_angle_gamma                110.6596(12)
_cell_formula_units_Z            2
_cell_length_a                   8.76363(11)
_cell_length_b                   11.32074(14)
_cell_length_c                   13.30299(13)
_cell_measurement_reflns_used    24192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2280
_cell_measurement_theta_min      3.3710
_cell_volume                     1216.15(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  57.00   0.50    0.07    --   50.00  74.00 -52.58   52
  2  ω     37.00  79.00   0.50    0.07    --   50.00  74.00 -91.74   84
  3  ω     28.00  54.00   0.50    0.07    --   46.32  77.00  60.00   52
  4  ω     31.00  57.00   0.50    0.07    --   50.00  74.00  90.06   52
  5  ω     66.00  92.00   0.50    0.07    --   46.32  19.00  60.00   52
  6  ω     48.00  73.00   0.50    0.12    --  104.25 -94.00-180.00   50
  7  ω     47.00  77.00   0.50    0.12    --  104.25-120.00-120.00   60
  8  ω     48.00  73.00   0.50    0.07    --   46.32-153.00  80.00   50
  9  ω     53.00 112.00   0.50    0.12    --  104.25-125.00 150.00  118
 10  ω     61.00 112.00   0.50    0.12    --  104.25-125.00 120.00  102
 11  ω     82.00 107.00   0.50    0.12    --  104.25-153.00  80.00   50
 12  ω     29.00  55.00   0.50    0.07    --   46.32-120.00-120.00   52
 13  ω     50.00 108.00   0.50    0.12    --  104.25-108.00-178.94  116
 14  ω     82.00 108.00   0.50    0.12    --  104.25-120.00-120.00   52
 15  ω     37.00  93.00   0.50    0.12    --  104.25 -94.00-120.00  112
 16  ω     47.00 104.00   0.50    0.12    --  104.25 -94.00   0.00  114
 17  ω     48.00  73.00   0.50    0.12    --  104.25 -61.00 -60.00   50
 18  ω     36.00  67.00   0.50    0.12    --  104.25 -61.00   0.00   62
 19  ω     32.00  73.00   0.50    0.12    --  104.25 -61.00  30.00   82
 20  ω     44.00  73.00   0.50    0.12    --  104.25 -61.00 120.00   58
 21  ω     33.00  72.00   0.50    0.12    --  104.25 -61.00 -90.00   78
 22  ω     86.00 112.00   0.50    0.12    --  104.25 153.00 121.00   52
 23  ω    105.00 130.00   0.50    0.12    --  104.25 120.00 -36.00   50
 24  ω     15.00  40.00   0.50    0.07    --   42.00  86.00  -3.93   50
 25  ω     -3.00  22.00   0.50    0.07    --   30.00  98.00 -34.59   50
 26  ω    -44.00 -17.00   0.50    0.07    --    6.00 131.00 -72.72   54
 27  ω     15.00  40.00   0.50    0.07    --   42.00  89.00 -70.15   50
 28  ω     14.00  39.00   0.50    0.07    --   42.00  89.00  44.00   50
 29  ω    -14.00  11.00   0.50    0.07    --   18.00 101.00  92.74   50
 30  ω     -1.00  25.00   0.50    0.07    --   30.00  94.00 128.26   52
 31  ω     89.00 114.00   0.50    0.07    --   46.32 153.00 121.00   50
 32  ω     67.00  95.00   0.50    0.12    --   82.00  63.00  11.99   56
 33  ω     43.00  68.00   0.50    0.07    --   66.00  77.00  20.93   50
 34  ω     43.00  69.00   0.50    0.07    --   66.00  77.00 -54.11   52
 35  ω     31.00  57.00   0.50    0.07    --   54.00  77.00-125.70   52
 36  ω     35.00  79.00   0.50    0.07    --   58.00  77.00-152.78   88
 37  ω     82.00 109.00   0.50    0.07    --   58.00  77.00-152.78   54
 38  ω    138.00 169.00   0.50    0.12    --  104.25  77.00 -90.00   62
 39  ω     83.00 109.00   0.50    0.12    --  104.25  77.00 -90.00   52
 40  ω     36.00  67.00   0.50    0.07    --   58.00  76.00-175.55   62
 41  ω     40.00  70.00   0.50    0.07    --   62.00  76.00 -24.63   60
 42  ω     40.00  66.00   0.50    0.07    --   62.00  75.00  -1.89   52
 43  ω     34.00  94.00   0.50    0.07    --   54.00  76.00 167.20  120
 44  ω     52.00  95.00   0.50    0.07    --   74.00  75.00 177.89   86
 45  ω     37.00  65.00   0.50    0.07    --   58.00  74.00 141.72   56
 46  ω     33.00  66.00   0.50    0.07    --   54.00  74.00 117.31   66
 47  ω   -108.00 -74.00   0.50    0.07    --  -46.32 153.00 121.00   68
 48  ω    -63.00 -38.00   0.50    0.07    --  -46.32 153.00 121.00   50
 49  ω    -90.00 -10.00   0.50    0.07    --  -46.32 120.00 -36.00  160
 50  ω    -65.00 -40.00   0.50    0.12    -- -102.00  61.00 -60.00   50
 51  ω   -108.00 -66.00   0.50    0.12    -- -102.00 120.00 -36.00   84
 52  ω   -112.00 -30.00   0.50    0.12    -- -102.00 125.00 -90.00  164
 53  ω   -128.00-102.00   0.50    0.12    -- -102.00 153.00 121.00   52
 54  ω    -72.00 -35.00   0.50    0.07    --  -46.32 -37.00 -90.00   74
 55  ω   -113.00 -77.00   0.50    0.07    --  -46.32 -37.00 -90.00   72
 56  ω   -108.00 -82.00   0.50    0.07    --  -46.32 -37.00-150.00   52
 57  ω    -77.00 -36.00   0.50    0.07    --  -46.32 -37.00-150.00   82
 58  ω   -119.00 -78.00   0.50    0.07    --  -46.32 -37.00   0.00   82
 59  ω    -69.00 -34.00   0.50    0.07    --  -46.32 -37.00   0.00   70
 60  ω    -92.00 -67.00   0.50    0.12    --  -82.00 -58.00  15.98   50
 61  ω   -154.00 -76.00   0.50    0.12    --  -98.00 -76.00  35.81  156
 62  ω   -170.00 -76.00   0.50    0.12    --  -98.00 -76.00 109.45  188
 63  ω    -90.00 -65.00   0.50    0.12    --  -86.00 -74.00 133.40   50
 64  ω   -170.00 -75.00   0.50    0.12    --  -98.00 -77.00 127.48  190
 65  ω   -154.00-128.00   0.50    0.12    --  -86.00 -74.00 133.40   52
 66  ω    -83.00 -57.00   0.50    0.12    --  -78.00 -74.00 -20.09   52
 67  ω    -80.00 -55.00   0.50    0.12    --  -78.00 -76.00 -86.96   50
 68  ω   -101.00 -64.00   0.50    0.12    --  -86.00 -75.00-114.14   74
 69  ω   -129.00 -75.00   0.50    0.12    --  -98.00 -77.00-179.49  108
 70  ω   -172.00 -80.00   0.50    0.12    -- -102.00 -74.00-130.17  184
 71  ω   -160.00 -69.00   0.50    0.12    --  -90.00 -73.00-102.26  182
 72  ω    -86.00 -61.00   0.50    0.12    --  -82.00 -73.00  14.14   50
 73  ω    -99.00 -65.00   0.50    0.12    --  -86.00 -72.00   7.60   68
 74  ω   -115.00 -70.00   0.50    0.12    --  -90.00 -73.00 111.40   90
 75  ω    -95.00 -70.00   0.50    0.12    --  -90.00 -71.00  78.23   50
 76  ω    -90.00 -65.00   0.50    0.12    --  -86.00 -73.00 115.41   50
 77  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -72.00 136.11   52
 78  ω    -94.00 -62.00   0.50    0.12    --  -82.00 -73.00 163.22   64
 79  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -71.00 167.98   52
 80  ω   -129.00 -82.00   0.50    0.12    -- -102.00 -70.00 162.20   94
 81  ω   -160.00 -82.00   0.50    0.12    -- -102.00 -69.00 152.65  156
 82  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -68.00  96.40   52
 83  ω   -174.00 -84.00   0.50    0.12    -- -102.00 -68.00  44.94  180
 84  ω   -170.00 -85.00   0.50    0.12    -- -102.00 -68.00  -4.30  170
 85  ω   -169.00 -84.00   0.50    0.12    -- -102.00 -68.00   1.49  170
 86  ω    -86.00 -60.00   0.50    0.12    --  -78.00 -69.00 -49.80   52
 87  ω    -75.00 -48.00   0.50    0.07    --  -66.00 -67.00  48.36   54
 88  ω    -76.00 -50.00   0.50    0.07    --  -70.00 -69.00 -75.38   52
 89  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -68.00 -84.47   52
 90  ω    -91.00 -66.00   0.50    0.12    --  -86.00 -71.00-165.17   50
 91  ω    -90.00 -64.00   0.50    0.12    --  -82.00 -67.00-104.91   52
 92  ω    -80.00 -55.00   0.50    0.07    --  -74.00 -67.00 -53.82   50
 93  ω   -161.00 -73.00   0.50    0.12    --  -90.00 -67.00-173.93  176
 94  ω   -153.00-119.00   0.50    0.12    --  -90.00 -67.00 -95.12   68
 95  ω   -113.00 -74.00   0.50    0.12    --  -90.00 -67.00 -95.12   78
 96  ω   -165.00-126.00   0.50    0.12    --  -94.00 -67.00  85.67   78
 97  ω   -109.00 -75.00   0.50    0.12    --  -94.00 -67.00  85.67   68
 98  ω    -92.00 -64.00   0.50    0.12    --  -82.00 -66.00  75.30   56
 99  ω    -81.00 -55.00   0.50    0.07    --  -74.00 -67.00  78.12   52
100  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -66.00  71.82   52
101  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -65.00  59.97   52
102  ω    -97.00 -64.00   0.50    0.12    --  -82.00 -65.00  65.15   66
103  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -65.00 172.57   52
104  ω   -109.00 -76.00   0.50    0.12    --  -94.00 -65.00  61.10   66
105  ω   -171.00 -84.00   0.50    0.12    -- -102.00 -65.00 -60.42  174
106  ω    -97.00 -72.00   0.50    0.12    --  -90.00 -66.00 -86.18   50
107  ω   -100.00 -64.00   0.50    0.12    --  -82.00 -64.00 -63.05   72
108  ω    -69.00 -44.00   0.50    0.07    --  -62.00 -66.00-157.75   50
109  ω    -74.00 -48.00   0.50    0.07    --  -66.00 -64.00-142.25   52
110  ω    -81.00 -56.00   0.50    0.07    --  -74.00 -65.00-170.16   50
111  ω    -99.00 -64.00   0.50    0.12    --  -82.00 -64.00-172.52   70
112  ω   -125.00 -78.00   0.50    0.12    --  -94.00 -65.00-151.92   94
113  ω   -166.00-140.00   0.50    0.12    --  -98.00 -64.00 -39.87   52
114  ω   -167.00 -78.00   0.50    0.12    --  -94.00 -64.00 -49.81  178
115  ω   -109.00 -80.00   0.50    0.12    --  -98.00 -64.00 -39.87   58
116  ω   -103.00 -78.00   0.50    0.12    --  -94.00 -64.00 -59.46   50
117  ω   -105.00 -79.00   0.50    0.12    --  -94.00 -63.00 -36.17   52
118  ω    -77.00 -52.00   0.50    0.07    --  -70.00 -64.00  33.71   50
119  ω    -75.00 -49.00   0.50    0.07    --  -66.00 -63.00  14.08   52
120  ω   -129.00 -79.00   0.50    0.12    --  -94.00 -63.00  49.26  100
121  ω    -95.00 -69.00   0.50    0.12    --  -86.00 -63.00 -38.86   52
122  ω    -96.00 -71.00   0.50    0.12    --  -86.00 -63.00 -75.71   50
123  ω    -84.00 -59.00   0.50    0.07    --  -74.00 -63.00-160.69   50
124  ω    -84.00 -58.00   0.50    0.07    --  -74.00 -62.00-158.51   52
125  ω   -115.00 -73.00   0.50    0.12    --  -90.00 -61.00-148.98   84
126  ω   -104.00 -79.00   0.50    0.12    --  -94.00 -63.00-134.99   50
127  ω   -100.00 -74.00   0.50    0.12    --  -90.00 -61.00  42.37   52
128  ω   -102.00 -77.00   0.50    0.12    --  -94.00 -61.00  38.56   50
129  ω   -112.00 -86.00   0.50    0.07    --  -46.32-153.00  80.00   52
130  ω   -130.00-104.00   0.50    0.12    -- -102.00-153.00  80.00   52
131  ω   -128.00 -94.00   0.50    0.12    -- -102.00-120.00-120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0928422000
_diffrn_orient_matrix_UB_12      -0.1458843000
_diffrn_orient_matrix_UB_13      -0.0236077000
_diffrn_orient_matrix_UB_21      0.0216851000
_diffrn_orient_matrix_UB_22      -0.0076341000
_diffrn_orient_matrix_UB_23      0.1144780000
_diffrn_orient_matrix_UB_31      -0.1633503000
_diffrn_orient_matrix_UB_32      0.0196758000
_diffrn_orient_matrix_UB_33      0.0128723000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.385
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0467
_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)+(0.0774P)²+0.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             4883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06127e2.cif
_cod_data_source_block           jidongsheng_1014_auto
_cod_database_code               1566035
_shelx_shelxl_version_number     2018/1
_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 99.91
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H00D(0.75) H00E(0.75) H00F(0.25) H00G(0.25) C25(0.75) H00Z(0.75)
 H(0.75) HA(0.75) C13(0.25) H1A(0.25) H1B(0.25) H1C(0.25)
4.a Ternary CH refined with riding coordinates:
 C1(H007)
4.b Secondary CH2 refined with riding coordinates:
 C2(H00D,H00E), C2(H00F,H00G)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H00I), C26(H00J), C27(H00K), C7(H00L), C17(H00O), C9(H00P), C19(H00Q),
 C5(H00R), C23(H00V)
4.d Idealised Me refined as rotating group:
 C15(H00A,H00B,H00C), C21(H00H,H00M,H00N), C11(H00S,H00T,H00U), C3(H00W,H00X,
 H00Y), C25(H00Z,H,HA), C13(H1A,H1B,H1C)
;
_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 2.570
_oxdiff_exptl_absorpt_empirical_full_min 0.396
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 0.73905(13) 0.12002(9) 0.73533(7) 0.0626(3) Uani 1 1 d . . . . .
O002 O 0.45264(13) 0.45259(10) 0.62949(8) 0.0676(3) Uani 1 1 d . . . . .
O003 O 0.61438(17) 0.21645(11) 0.91928(8) 0.0787(3) Uani 1 1 d . . . . .
N004 N 0.67024(14) 0.29088(10) 0.76310(8) 0.0533(3) Uani 1 1 d . . . . .
O005 O 0.75094(16) 0.24091(11) 0.60993(8) 0.0796(3) Uani 1 1 d . . . . .
O006 O 0.38643(14) 0.24504(10) 0.64079(9) 0.0792(3) Uani 1 1 d . . . . .
C007 C 0.57192(16) 0.40500(11) 0.85609(9) 0.0501(3) Uani 1 1 d . . . . .
H007 H 0.653131 0.478718 0.901145 0.060 Uiso 1 1 calc R U . . .
C008 C 0.40200(16) 0.39958(13) 0.87288(9) 0.0542(3) Uani 1 1 d . . . . .
C009 C 0.62442(15) 0.39911(11) 0.74296(9) 0.0494(3) Uani 1 1 d . . . . .
C00A C 0.47464(17) 0.35444(13) 0.66322(10) 0.0544(3) Uani 1 1 d . . . . .
C00B C 0.76243(17) 0.51242(12) 0.72953(11) 0.0562(3) Uani 1 1 d . . . . .
C00C C 0.61733(16) 0.28650(12) 0.85907(10) 0.0542(3) Uani 1 1 d . . . . .
C00D C 0.72510(17) 0.21524(13) 0.69323(11) 0.0572(3) Uani 1 1 d . . . . .
C00E C 0.88075(17) 0.60658(13) 0.73284(11) 0.0590(3) Uani 1 1 d . . . . .
C00F C 1.02384(16) 0.72097(12) 0.74178(12) 0.0583(3) Uani 1 1 d . . . . .
C00G C 0.3625(2) 0.50906(15) 0.87281(10) 0.0657(4) Uani 1 1 d . . . . .
C00H C 0.7886(2) 0.02066(15) 0.67655(14) 0.0721(4) Uani 1 1 d . . . . .
C00I C 0.2837(2) 0.28699(16) 0.89005(13) 0.0742(4) Uani 1 1 d . . . . .
H00I H 0.309610 0.214054 0.889779 0.089 Uiso 1 1 calc R U . . .
C00J C 1.0995(2) 0.78571(15) 0.83722(15) 0.0776(4) Uani 1 1 d . . . . .
H00J H 1.057123 0.755931 0.895366 0.093 Uiso 1 1 calc R U . . .
C00K C 1.0882(2) 0.76785(17) 0.65628(15) 0.0771(4) Uani 1 1 d . . . . .
H00K H 1.038436 0.724904 0.591461 0.092 Uiso 1 1 calc R U . . .
C00L C 0.2041(3) 0.5000(2) 0.89019(14) 0.0904(6) Uani 1 1 d . . . . .
H00L H 0.175809 0.571790 0.890173 0.108 Uiso 1 1 calc R U . . .
C00M C 0.4851(3) 0.63450(16) 0.85533(14) 0.0840(5) Uani 1 1 d . . . . .
H00A H 0.586491 0.653480 0.897393 0.126 Uiso 1 1 calc R U . . .
H00B H 0.443026 0.701247 0.872589 0.126 Uiso 1 1 calc R U . . .
H00C H 0.504048 0.628776 0.784845 0.126 Uiso 1 1 calc R U . . .
C00N C 0.3020(2) 0.4242(2) 0.56149(15) 0.0900(5) Uani 1 1 d . . . . .
H00D H 0.316529 0.395379 0.492062 0.108 Uiso 0.75 1 calc R U P A 1
H00E H 0.211759 0.357298 0.582800 0.108 Uiso 0.75 1 calc R U P A 1
H00F H 0.328016 0.471614 0.505148 0.108 Uiso 0.25 1 calc R U P B 2
H00G H 0.258214 0.333774 0.533419 0.108 Uiso 0.25 1 calc R U P B 2
C00O C 0.0887(2) 0.3884(3) 0.90730(15) 0.1021(7) Uani 1 1 d . . . . .
H00O H -0.016240 0.385159 0.918753 0.122 Uiso 1 1 calc R U . . .
C00P C 0.1276(2) 0.2818(2) 0.90756(16) 0.0967(6) Uani 1 1 d . . . . .
H00P H 0.049518 0.205990 0.919466 0.116 Uiso 1 1 calc R U . . .
C00Q C 1.3002(3) 0.9402(2) 0.7607(3) 0.1087(8) Uani 1 1 d . . . . .
H00Q H 1.393627 1.013839 0.766842 0.130 Uiso 1 1 calc R U . . .
C00R C 1.2394(3) 0.89572(19) 0.8463(2) 0.1022(7) Uani 1 1 d . . . . .
H00R H 1.291602 0.939020 0.910538 0.123 Uiso 1 1 calc R U . . .
C00S C 0.9558(2) 0.0823(2) 0.64265(19) 0.0981(6) Uani 1 1 d . . . . .
H00H H 0.948284 0.133731 0.591973 0.147 Uiso 1 1 calc R U . . .
H00M H 0.994331 0.017071 0.614178 0.147 Uiso 1 1 calc R U . . .
H00N H 1.031140 0.135353 0.700239 0.147 Uiso 1 1 calc R U . . .
C00T C 0.6582(3) -0.0516(2) 0.58829(18) 0.1025(7) Uani 1 1 d . . . . .
H00S H 0.554885 -0.089836 0.613778 0.154 Uiso 1 1 calc R U . . .
H00T H 0.687980 -0.117382 0.551239 0.154 Uiso 1 1 calc R U . . .
H00U H 0.648912 0.006279 0.543720 0.154 Uiso 1 1 calc R U . . .
C00U C 1.2249(3) 0.8773(2) 0.6669(2) 0.1030(7) Uani 1 1 d . . . . .
H00V H 1.266458 0.908831 0.609130 0.124 Uiso 1 1 calc R U . . .
C00V C 0.7919(4) -0.0621(2) 0.7569(2) 0.1150(8) Uani 1 1 d . . . . .
H00W H 0.878775 -0.014479 0.810422 0.172 Uiso 1 1 calc R U . . .
H00X H 0.810108 -0.136930 0.726403 0.172 Uiso 1 1 calc R U . . .
H00Y H 0.688756 -0.087312 0.784742 0.172 Uiso 1 1 calc R U . . .
C00W C 0.2671(5) 0.5410(4) 0.5668(3) 0.1115(11) Uani 0.75 1 d . U P C 1
H00Z H 0.240078 0.563022 0.633746 0.167 Uiso 0.75 1 calc R U P C 1
H H 0.176259 0.527974 0.517023 0.167 Uiso 0.75 1 calc R U P C 1
HA H 0.362001 0.609057 0.553100 0.167 Uiso 0.75 1 calc R U P C 1
C1 C 0.1801(11) 0.4564(11) 0.6123(8) 0.105(3) Uani 0.25 1 d . U P C 2
H1A H 0.142065 0.400823 0.661538 0.157 Uiso 0.25 1 calc R U P C 2
H1B H 0.089585 0.446502 0.563297 0.157 Uiso 0.25 1 calc R U P C 2
H1C H 0.226368 0.543542 0.646407 0.157 Uiso 0.25 1 calc R U P C 2
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
C00D O001 C00H 120.79(12) . . ?
C00A O002 C00N 116.58(13) . . ?
C00C N004 C009 95.79(10) . . ?
C00C N004 C00D 137.22(11) . . ?
C00D N004 C009 126.32(11) . . ?
C008 C007 H007 109.8 . . ?
C008 C007 C009 119.87(10) . . ?
C008 C007 C00C 120.30(11) . . ?
C009 C007 H007 109.8 . . ?
C00C C007 H007 109.8 . . ?
C00C C007 C009 85.03(9) . . ?
C00G C008 C007 120.04(12) . . ?
C00I C008 C007 120.45(13) . . ?
C00I C008 C00G 119.49(14) . . ?
N004 C009 C007 86.65(9) . . ?
N004 C009 C00A 110.72(10) . . ?
C00A C009 C007 111.08(10) . . ?
C00B C009 N004 114.30(11) . . ?
C00B C009 C007 113.37(10) . . ?
C00B C009 C00A 116.89(11) . . ?
O002 C00A C009 111.04(11) . . ?
O006 C00A O002 126.16(13) . . ?
O006 C00A C009 122.66(13) . . ?
C00E C00B C009 170.85(15) . . ?
O003 C00C N004 131.95(13) . . ?
O003 C00C C007 135.71(13) . . ?
N004 C00C C007 92.32(10) . . ?
O001 C00D N004 109.09(11) . . ?
O005 C00D O001 129.84(13) . . ?
O005 C00D N004 121.07(12) . . ?
C00B C00E C00F 177.41(16) . . ?
C00J C00F C00E 119.57(14) . . ?
C00J C00F C00K 119.09(15) . . ?
C00K C00F C00E 121.34(15) . . ?
C008 C00G C00M 122.27(14) . . ?
C00L C00G C008 118.00(17) . . ?
C00L C00G C00M 119.72(16) . . ?
O001 C00H C00S 109.88(14) . . ?
O001 C00H C00T 109.10(13) . . ?
O001 C00H C00V 100.71(14) . . ?
C00S C00H C00V 112.17(18) . . ?
C00T C00H C00S 112.68(17) . . ?
C00T C00H C00V 111.61(18) . . ?
C008 C00I H00I 119.6 . . ?
C00P C00I C008 120.83(18) . . ?
C00P C00I H00I 119.6 . . ?
C00F C00J H00J 120.1 . . ?
C00F C00J C00R 119.79(19) . . ?
C00R C00J H00J 120.1 . . ?
C00F C00K H00K 119.9 . . ?
C00U C00K C00F 120.2(2) . . ?
C00U C00K H00K 119.9 . . ?
C00G C00L H00L 119.0 . . ?
C00O C00L C00G 121.91(19) . . ?
C00O C00L H00L 119.0 . . ?
C00G C00M H00A 109.5 . . ?
C00G C00M H00B 109.5 . . ?
C00G C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
O002 C00N H00D 110.2 . . ?
O002 C00N H00E 110.2 . . ?
O002 C00N H00F 109.1 . . ?
O002 C00N H00G 109.1 . . ?
H00D C00N H00E 108.5 . . ?
H00F C00N H00G 107.8 . . ?
C00W C00N O002 107.65(19) . . ?
C00W C00N H00D 110.2 . . ?
C00W C00N H00E 110.2 . . ?
C1 C00N O002 112.5(4) . . ?
C1 C00N H00F 109.1 . . ?
C1 C00N H00G 109.1 . . ?
C00L C00O H00O 120.0 . . ?
C00P C00O C00L 119.96(18) . . ?
C00P C00O H00O 120.0 . . ?
C00I C00P H00P 120.1 . . ?
C00O C00P C00I 119.8(2) . . ?
C00O C00P H00P 120.1 . . ?
C00R C00Q H00Q 119.9 . . ?
C00U C00Q H00Q 119.9 . . ?
C00U C00Q C00R 120.26(18) . . ?
C00J C00R H00R 120.0 . . ?
C00Q C00R C00J 120.0(2) . . ?
C00Q C00R H00R 120.0 . . ?
C00H C00S H00H 109.5 . . ?
C00H C00S H00M 109.5 . . ?
C00H C00S H00N 109.5 . . ?
H00H C00S H00M 109.5 . . ?
H00H C00S H00N 109.5 . . ?
H00M C00S H00N 109.5 . . ?
C00H C00T H00S 109.5 . . ?
C00H C00T H00T 109.5 . . ?
C00H C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00K C00U H00V 119.6 . . ?
C00Q C00U C00K 120.7(2) . . ?
C00Q C00U H00V 119.6 . . ?
C00H C00V H00W 109.5 . . ?
C00H C00V H00X 109.5 . . ?
C00H C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00N C00W H00Z 109.5 . . ?
C00N C00W H 109.5 . . ?
C00N C00W HA 109.5 . . ?
H00Z C00W H 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00N C1 H1A 109.5 . . ?
C00N C1 H1B 109.5 . . ?
C00N C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 C00D 1.3163(16) . ?
O001 C00H 1.4904(16) . ?
O002 C00A 1.3204(17) . ?
O002 C00N 1.4639(19) . ?
O003 C00C 1.1937(16) . ?
N004 C009 1.4676(15) . ?
N004 C00C 1.3857(17) . ?
N004 C00D 1.4020(17) . ?
O005 C00D 1.1967(17) . ?
O006 C00A 1.1917(16) . ?
C007 H007 0.9800 . ?
C007 C008 1.5003(18) . ?
C007 C009 1.6004(17) . ?
C007 C00C 1.5324(17) . ?
C008 C00G 1.400(2) . ?
C008 C00I 1.387(2) . ?
C009 C00A 1.5248(18) . ?
C009 C00B 1.4601(18) . ?
C00B C00E 1.1898(18) . ?
C00E C00F 1.4350(19) . ?
C00F C00J 1.378(2) . ?
C00F C00K 1.385(2) . ?
C00G C00L 1.392(3) . ?
C00G C00M 1.505(3) . ?
C00H C00S 1.510(3) . ?
C00H C00T 1.509(3) . ?
C00H C00V 1.516(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.384(3) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.391(3) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.370(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.368(3) . ?
C00M H00A 0.9600 . ?
C00M H00B 0.9600 . ?
C00M H00C 0.9600 . ?
C00N H00D 0.9700 . ?
C00N H00E 0.9700 . ?
C00N H00F 0.9700 . ?
C00N H00G 0.9700 . ?
C00N C00W 1.452(4) . ?
C00N C1 1.425(9) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.365(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.367(4) . ?
C00Q C00U 1.354(4) . ?
C00R H00R 0.9300 . ?
C00S H00H 0.9600 . ?
C00S H00M 0.9600 . ?
C00S H00N 0.9600 . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00W H00Z 0.9600 . ?
C00W H 0.9600 . ?
C00W HA 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
N004 C009 C00A O002 -167.23(10) . . . . ?
N004 C009 C00A O006 16.86(18) . . . . ?
C007 C008 C00G C00L -179.07(13) . . . . ?
C007 C008 C00G C00M 0.6(2) . . . . ?
C007 C008 C00I C00P 178.74(15) . . . . ?
C007 C009 C00A O002 98.24(12) . . . . ?
C007 C009 C00A O006 -77.66(16) . . . . ?
C008 C007 C009 N004 -125.44(11) . . . . ?
C008 C007 C009 C00A -14.51(15) . . . . ?
C008 C007 C009 C00B 119.49(13) . . . . ?
C008 C007 C00C O003 -56.3(2) . . . . ?
C008 C007 C00C N004 125.23(12) . . . . ?
C008 C00G C00L C00O 0.2(2) . . . . ?
C008 C00I C00P C00O 0.5(3) . . . . ?
C009 N004 C00C O003 177.82(16) . . . . ?
C009 N004 C00C C007 -3.65(10) . . . . ?
C009 N004 C00D O001 -173.93(11) . . . . ?
C009 N004 C00D O005 5.7(2) . . . . ?
C009 C007 C008 C00G -79.02(15) . . . . ?
C009 C007 C008 C00I 101.93(15) . . . . ?
C009 C007 C00C O003 -178.22(18) . . . . ?
C009 C007 C00C N004 3.34(9) . . . . ?
C00A O002 C00N C00W 157.1(2) . . . . ?
C00A O002 C00N C1 102.3(6) . . . . ?
C00B C009 C00A O002 -33.99(15) . . . . ?
C00B C009 C00A O006 150.11(13) . . . . ?
C00C N004 C009 C007 3.49(10) . . . . ?
C00C N004 C009 C00A -107.80(11) . . . . ?
C00C N004 C009 C00B 117.67(11) . . . . ?
C00C N004 C00D O001 -5.7(2) . . . . ?
C00C N004 C00D O005 173.93(15) . . . . ?
C00C C007 C008 C00G 178.27(11) . . . . ?
C00C C007 C008 C00I -0.78(18) . . . . ?
C00C C007 C009 N004 -3.15(9) . . . . ?
C00C C007 C009 C00A 107.78(10) . . . . ?
C00C C007 C009 C00B -118.22(11) . . . . ?
C00D O001 C00H C00S 59.88(19) . . . . ?
C00D O001 C00H C00T -64.12(19) . . . . ?
C00D O001 C00H C00V 178.36(16) . . . . ?
C00D N004 C009 C007 175.47(12) . . . . ?
C00D N004 C009 C00A 64.18(16) . . . . ?
C00D N004 C009 C00B -70.36(16) . . . . ?
C00D N004 C00C O003 7.4(3) . . . . ?
C00D N004 C00C C007 -174.11(15) . . . . ?
C00E C00F C00J C00R 179.19(16) . . . . ?
C00E C00F C00K C00U 179.97(17) . . . . ?
C00F C00J C00R C00Q 0.8(3) . . . . ?
C00F C00K C00U C00Q 0.9(3) . . . . ?
C00G C008 C00I C00P -0.3(2) . . . . ?
C00G C00L C00O C00P -0.1(3) . . . . ?
C00H O001 C00D N004 177.37(12) . . . . ?
C00H O001 C00D O005 -2.3(2) . . . . ?
C00I C008 C00G C00L 0.0(2) . . . . ?
C00I C008 C00G C00M 179.63(14) . . . . ?
C00J C00F C00K C00U -0.2(3) . . . . ?
C00K C00F C00J C00R -0.7(3) . . . . ?
C00L C00O C00P C00I -0.3(3) . . . . ?
C00M C00G C00L C00O -179.46(17) . . . . ?
C00N O002 C00A O006 2.7(2) . . . . ?
C00N O002 C00A C009 -173.02(13) . . . . ?
C00R C00Q C00U C00K -0.7(4) . . . . ?
C00U C00Q C00R C00J -0.1(4) . . . . ?
