# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_37-cr-20241105d_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2412759'
loop_
_audit_author_name
_audit_author_address
'Hua Rong' 'nankai university'
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C29 H38 N O3), 0.5(C29 H36 N O3)'
_chemical_formula_sum            'C29 H37 N O3'
_chemical_formula_weight         447.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H38BNO3
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7654(4)
_cell_length_b                   10.6359(5)
_cell_length_c                   24.7507(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.508(4)
_cell_angle_gamma                90
_cell_volume                     2565.89(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16487
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2920
_cell_measurement_theta_min      3.5360
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43247
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_min         4.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  85.00   0.50    0.65    --   53.75  47.00 -76.00   50
  2  ω     -1.00  24.00   0.50    0.65    --   53.75 -47.00 134.00   50
  3  ω    -87.00 -61.00   0.50    0.65    --  -54.47 -47.00 134.00   52
  4  ω    -34.00  -9.00   0.50    0.65    --  -54.47  47.00 -76.00   50
  5  ω     92.00 119.00   0.50    0.65    --   61.90  47.00 -76.00   54
  6  ω    -34.00  -8.00   0.50    0.65    --  -63.44  47.00 -76.00   52
  7  ω   -117.00 -92.00   0.50    0.65    --  -63.44 -47.00 134.00   50
  8  ω   -128.00 -93.00   0.50    0.65    --  -77.78 -47.00 134.00   70
  9  ω    106.00 146.00   0.50    3.00    --   93.51  47.00 -76.00   80
 10  ω    -59.00 -34.00   0.50    0.65    --  -54.47  77.00 -90.00   50
 11  ω   -122.00 -39.00   0.50    0.65    --  -63.44 -15.00 -30.00  166
 12  ω    -68.00 -21.00   0.50    0.65    --  -63.44  77.00  30.00   94
 13  ω    -66.00 -20.00   0.50    0.65    --  -63.44  77.00 -30.00   92
 14  ω   -123.00 -97.00   0.50    0.65    --  -77.78 -61.00-180.00   52
 15  ω    -52.00 -26.00   0.50    0.65    --  -77.78  61.00-150.00   52
 16  ω    -54.00 -27.00   0.50    0.65    --  -77.78  61.00 -90.00   54
 17  ω    -53.00 -27.00   0.50    0.65    --  -77.78  61.00 150.00   52
 18  ω    -67.00 -41.00   0.50    0.65    --  -77.78  77.00-120.00   52
 19  ω   -118.00 -88.00   0.50    0.65    --  -77.78 -61.00 -60.00   60
 20  ω    -51.00 -25.00   0.50    0.65    --  -77.78  61.00 120.00   52
 21  ω    100.00 145.00   0.50    3.00    --   93.51  61.00-180.00   90
 22  ω     44.00  88.00   0.50    3.00    --   93.51 -94.00-120.00   88
 23  ω     44.00  92.00   0.50    3.00    --   93.51 -94.00  30.00   96
 24  ω    109.00 134.00   0.50    3.00    --   93.51  61.00 120.00   50
 25  ω     44.00  83.00   0.50    3.00    --   93.51 -94.00  90.00   78
 26  ω    122.00 148.00   0.50    3.00    --   93.51 111.00-150.00   52
 27  ω    110.00 135.00   0.50    3.00    --   93.51 111.00-180.00   50
 28  ω     98.00 123.00   0.50    3.00    --   93.51 111.00 150.00   50
 29  ω     97.00 144.00   0.50    3.00    --   93.51  61.00  30.00   94
 30  ω     41.00  88.00   0.50    3.00    --   93.51-111.00 -30.00   94
 31  ω     98.00 130.00   0.50    3.00    --   93.51  45.00 -30.00   64
 32  ω     98.00 126.00   0.50    3.00    --   93.51  61.00 -30.00   56
 33  ω     47.00  84.00   0.50    3.00    --   93.51 -94.00 -90.00   74
 34  ω    102.00 127.00   0.50    3.00    --   93.51  15.00 150.00   50
 35  ω     43.00  68.00   0.50    3.00    --   93.51 -94.00 -60.00   50
 36  ω    103.00 130.00   0.50    3.00    --   93.51  61.00 150.00   54
 37  ω     59.00  90.00   0.50    3.00    --   93.51 -94.00-150.00   62
 38  ω     49.00  87.00   0.50    3.00    --   93.51-111.00  90.00   76
 39  ω     45.00  87.00   0.50    3.00    --   93.51 -94.00 150.00   84
 40  ω     52.00  77.00   0.50    3.00    --   93.51-111.00  60.00   50
 41  ω    101.00 144.00   0.50    3.00    --   93.51  61.00   0.00   86
 42  ω     44.00  70.00   0.50    3.00    --   93.51 -94.00-180.00   52
 43  ω     51.00  85.00   0.50    3.00    --   93.51  15.00 150.00   68
 44  ω     45.00  72.00   0.50    3.00    --   93.51 -94.00  60.00   54
 45  ω    120.00 147.00   0.50    3.00    --   93.51 111.00  30.00   54
 46  ω    106.00 131.00   0.50    3.00    --   93.51  45.00   0.00   50
 47  ω     55.00  81.00   0.50    0.65    --   62.22  15.00-150.00   52
 48  ω     15.00  40.00   0.50    0.65    --   14.00  64.00  76.57   50
 49  ω     30.00  56.00   0.50    0.65    --   26.00  55.00  90.59   52
 50  ω     28.00  53.00   0.50    0.65    --   26.00  61.00  57.73   50
 51  ω    -83.00 -57.00   0.50    0.65    --  -50.00 -50.00  -5.15   52
 52  ω    -80.00 -54.00   0.50    0.65    --  -50.00 -50.00 -13.74   52
 53  ω     57.00  82.00   0.50    0.65    --   53.96  45.00  30.00   50
 54  ω     65.00  92.00   0.50    0.65    --   53.96  45.00 -30.00   54
 55  ω     -3.00  22.00   0.50    0.65    --   53.96 -45.00 -60.00   50
 56  ω     63.00  91.00   0.50    0.65    --   53.96  45.00  90.00   56
 57  ω    -86.00 -60.00   0.50    0.65    --  -54.00 -49.00 -20.29   52
 58  ω    -90.00 -64.00   0.50    0.65    --  -58.00 -50.00   8.34   52
 59  ω    -88.00 -61.00   0.50    0.65    --  -58.00 -48.00 -29.44   54
 60  ω     60.00  85.00   0.50    0.65    --   58.09  44.00  84.27   50
 61  ω     61.00  86.00   0.50    0.65    --   58.09  54.00  52.12   50
 62  ω     65.00 115.00   0.50    0.65    --   62.22  45.00  90.00  100
 63  ω   -100.00 -74.00   0.50    0.65    --  -63.67 -45.00 -30.00   52
 64  ω    -32.00  -7.00   0.50    0.65    --  -63.67  45.00-150.00   50
 65  ω    -32.00  -7.00   0.50    0.65    --  -63.67  45.00  30.00   50
 66  ω    -97.00 -71.00   0.50    0.65    --  -66.00 -49.00  42.37   52
 67  ω   -104.00 -78.00   0.50    0.65    --  -74.00 -49.00 -40.26   52
 68  ω   -113.00 -87.00   0.50    0.65    --  -77.77 -61.00  60.00   52
 69  ω    -49.00 -24.00   0.50    0.65    --  -77.77 111.00-180.00   50
 70  ω   -110.00 -84.00   0.50    0.65    --  -77.77 -45.00   0.00   52
 71  ω   -114.00 -88.00   0.50    0.65    --  -77.77 -61.00   0.00   52
 72  ω    -82.00 -56.00   0.50    0.65    --  -77.77 111.00-180.00   52
 73  ω    -55.00 -29.00   0.50    0.65    --  -77.77 111.00 -90.00   52
 74  ω    -59.00 -24.00   0.50    0.65    --  -77.77 111.00 120.00   70
 75  ω    -90.00 -64.00   0.50    0.65    --  -77.77 111.00 120.00   52
 76  ω    -92.00 -62.00   0.50    0.65    --  -77.77 111.00 -90.00   60
 77  ω   -111.00 -86.00   0.50    3.00    --  -82.00 -61.00  -3.85   50
 78  ω   -117.00 -91.00   0.50    3.00    --  -82.00 -53.00 -24.20   52
 79  ω   -110.00 -85.00   0.50    3.00    --  -82.00 -54.00   5.47   50
 80  ω   -120.00 -87.00   0.50    3.00    --  -82.00 -61.00 -22.80   66
 81  ω   -112.00 -86.00   0.50    3.00    --  -82.00 -61.00  57.12   52
 82  ω   -111.00 -85.00   0.50    3.00    --  -82.00 -55.00  23.78   52
 83  ω   -136.00 -89.00   0.50    3.00    --  -82.00 -54.00  -1.62   94
 84  ω   -135.00 -86.00   0.50    3.00    --  -82.00 -61.00  70.78   98
 85  ω     40.00  65.00   0.50    3.00    --   93.50-111.00-150.00   50
 86  ω     43.00  68.00   0.50    3.00    --   93.50 -94.00-150.00   50
 87  ω     96.00 122.00   0.50    3.00    --   93.50  45.00 150.00   52
 88  ω     96.00 121.00   0.50    3.00    --   93.50  45.00   0.00   50
 89  ω    117.00 143.00   0.50    3.00    --   93.50 111.00-180.00   52
 90  ω    115.00 141.00   0.50    3.00    --   93.50 111.00 -30.00   52
 91  ω    110.00 136.00   0.50    3.00    --   93.50  61.00-120.00   52
 92  ω    110.00 138.00   0.50    3.00    --   93.50 111.00 -60.00   56
 93  ω    108.00 133.00   0.50    3.00    --   93.50  15.00  60.00   50
 94  ω     95.00 120.00   0.50    3.00    --   93.50  61.00  90.00   50
 95  ω     95.00 120.00   0.50    3.00    --   93.50  61.00   0.00   50
 96  ω     96.00 130.00   0.50    3.00    --   93.50  45.00  90.00   68
 97  ω    101.00 140.00   0.50    3.00    --   93.50 111.00-120.00   78
 98  ω     46.00  92.00   0.50    3.00    --   93.50 -94.00 120.00   92
 99  ω     63.00  89.00   0.50    3.00    --   93.50 -94.00 -60.00   52
100  ω     96.00 145.00   0.50    3.00    --   93.50  45.00  60.00   98
101  ω     44.00  87.00   0.50    3.00    --   93.50 -94.00 -90.00   86
102  ω     67.00  93.00   0.50    3.00    --   93.50-111.00 120.00   52
103  ω     95.00 147.00   0.50    3.00    --   93.50  61.00  60.00  104
104  ω     40.00  66.00   0.50    3.00    --   93.50-111.00 150.00   52
105  ω    125.00 150.00   0.50    3.00    --   93.50  30.00   0.00   50
106  ω    123.00 151.00   0.50    3.00    --   93.50  30.00  60.00   56
107  ω    108.00 133.00   0.50    3.00    --   93.50 111.00  90.00   50
108  ω     43.00  68.00   0.50    3.00    --   93.50 -94.00 -30.00   50
109  ω     43.00  68.00   0.50    3.00    --   93.50 -94.00  30.00   50
110  ω     96.00 121.00   0.50    3.00    --   93.50  45.00  30.00   50
111  ω    103.00 131.00   0.50    3.00    --   93.50  45.00 -90.00   56
112  ω    117.00 142.00   0.50    3.00    --   93.50 111.00 150.00   50
113  ω     40.00  65.00   0.50    3.00    --   93.50-111.00  60.00   50
114  ω     40.00  65.00   0.50    3.00    --   93.50-111.00 -90.00   50
115  ω     41.00  75.00   0.50    3.00    --   93.50-111.00-120.00   68
116  ω     95.00 120.00   0.50    3.00    --   93.50  61.00  30.00   50
117  ω     95.00 120.00   0.50    3.00    --   93.50  61.00 -60.00   50
118  ω     62.00  87.00   0.50    3.00    --   93.50 -94.00  60.00   50
119  ω    117.00 143.00   0.50    3.00    --   93.50  30.00-150.00   52
120  ω    114.00 139.00   0.50    3.00    --   93.50 111.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1039685000
_diffrn_orient_matrix_UB_12      -0.0735692000
_diffrn_orient_matrix_UB_13      0.0319146000
_diffrn_orient_matrix_UB_21      -0.0766552000
_diffrn_orient_matrix_UB_22      -0.0399601000
_diffrn_orient_matrix_UB_23      -0.0535213000
_diffrn_orient_matrix_UB_31      0.0912508000
_diffrn_orient_matrix_UB_32      -0.1182918000
_diffrn_orient_matrix_UB_33      -0.0019624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                7900
_reflns_number_total             9096
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1073
_refine_ls_restrained_S_all      1.049
_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)+(0.1034P)²+5.0703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2757
_refine_special_details          ?
_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. Restrained distances
 N007-H007 = N006-H006
 0.9 with sigma of 0.01
 C01S-C01R \\sim C3-C01R
 with sigma of 0.01
 C01U-C01S \\sim C3-C10
 with sigma of 0.01
 C10-C01L \\sim C01U-C01L
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C01S \\sim C01U \\sim C3 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C01S) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C10)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(C01S)=Sof(H01O)=Sof(H01P)=Sof(C01U)=Sof(H01Q)=Sof(H01R)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00G(H00M), C00K(H00K)
5.b Secondary CH2 refined with riding coordinates:
 C00F(H00J,H00L), C00Q(H00U,H00W), C00T(H00Y,H), C00U(H00Z,HA), C00W(H00H,
 H00I), C013(H01A,H01B), C015(H01S,H01U), C01S(H01O,H01P), C01U(H01Q,H01R),
 C3(H3A,H3B), C10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00O), C00L(H00P), C00N(H00N), C00P(H00T), C00S(H00X),
 C00V(H00V), C00X(H00), C011(H011), C012(H012), C014(H014), C016(H016),
 C019(H019), C01F(H1), C01G(H01G), C01I(H2), C01J(H3), C01M(H01M), C01N(H01N),
 C01O(H4), C01Q(H5), C01T(H01T)
5.d Idealised Me refined as rotating group:
 C00E(H00A,H00C,H00D), C00O(H00Q,H00R,H00S), C00R(H00E,H00F,H00G), C017(H01V,
 H01W,H01X), C018(H01Y,HB,HC), C01A(H01C,H01D,H01E), C01C(H01Z,HD,HE), C01E(H01,
 HF,HG), C01H(H01F,H01H,H01I), C01K(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2867(6) 0.1669(6) 0.3005(2) 0.0496(14) Uani 1 1 d . . . . .
O002 O 0.3767(5) 0.5258(5) 0.1176(2) 0.0471(14) Uani 1 1 d . . . . .
O003 O 0.8562(6) 0.7211(6) 0.2293(2) 0.0484(14) Uani 1 1 d . . . . .
O004 O 0.3632(7) 0.2893(6) 0.2311(2) 0.0526(15) Uani 1 1 d . . . . .
O005 O 0.7894(6) 0.8298(7) 0.3014(2) 0.0534(16) Uani 1 1 d . . . . .
N006 N 0.5830(7) 0.4414(6) 0.1066(3) 0.0438(16) Uani 1 1 d D . . . .
N007 N 0.0862(5) 0.5653(6) 0.1069(2) 0.0332(13) Uani 1 1 d D . . . .
C008 C 0.0483(7) 0.6719(7) 0.0775(3) 0.0351(16) Uani 1 1 d . . . . .
O009 O -0.1250(5) 0.4809(6) 0.1202(2) 0.0496(14) Uani 1 1 d . . . . .
C00A C 0.4509(11) 0.1785(10) 0.2360(4) 0.059(2) Uani 1 1 d . . . . .
C00B C 0.6339(10) 0.1367(10) 0.0411(4) 0.057(2) Uani 1 1 d . . . . .
H00B H 0.709026 0.082996 0.034923 0.068 Uiso 1 1 calc R U . . .
C00C C -0.2133(7) 0.5142(8) 0.4562(3) 0.0448(17) Uani 1 1 d . . . . .
C00D C 0.5003(8) 0.5288(8) 0.1268(3) 0.0394(17) Uani 1 1 d . . . . .
C00E C 0.5129(10) 0.8182(9) 0.1070(3) 0.051(2) Uani 1 1 d . . . . .
H00A H 0.492745 0.760805 0.076594 0.077 Uiso 1 1 calc R U . . .
H00C H 0.606936 0.849779 0.105743 0.077 Uiso 1 1 calc R U . . .
H00D H 0.448549 0.888908 0.104637 0.077 Uiso 1 1 calc R U . . .
C00F C 0.0910(8) 0.4403(8) 0.2227(3) 0.0456(19) Uani 1 1 d . . . . .
H00J H 0.164414 0.504297 0.221690 0.055 Uiso 1 1 calc R U . . .
H00L H 0.005567 0.484104 0.231261 0.055 Uiso 1 1 calc R U . . .
C00G C 0.0701(11) 0.3811(8) 0.1673(4) 0.058(3) Uani 1 1 d . . . . .
H00M H 0.165446 0.373766 0.155020 0.070 Uiso 1 1 calc R U . . .
C00H C -0.0003(9) 0.9000(8) 0.0247(3) 0.0461(19) Uani 1 1 d . . . . .
H00O H -0.017277 0.978252 0.006983 0.055 Uiso 1 1 calc R U . . .
C00I C 0.1283(8) 0.3495(8) 0.2669(3) 0.0425(18) Uani 1 1 d . . . . .
C00J C 0.4314(9) 0.1306(9) 0.2941(3) 0.050(2) Uani 1 1 d . . . . .
C00K C 0.5743(7) 0.6240(8) 0.1630(3) 0.0373(16) Uani 1 1 d . . . . .
H00K H 0.667747 0.637711 0.149594 0.045 Uiso 1 1 calc R U . . .
C00L C -0.1073(9) 0.8282(8) 0.0376(3) 0.0455(19) Uani 1 1 d . . . . .
H00P H -0.198242 0.856369 0.028827 0.055 Uiso 1 1 calc R U . . .
C00M C 0.0023(7) 0.4797(8) 0.1280(3) 0.0401(17) Uani 1 1 d . . . . .
C00N C 0.4186(9) 0.2900(9) 0.0618(3) 0.048(2) Uani 1 1 d . . . . .
H00N H 0.342875 0.342139 0.069113 0.058 Uiso 1 1 calc R U . . .
C00O C 0.0271(8) 0.1962(8) 0.1057(3) 0.0421(17) Uani 1 1 d . . . . .
H00Q H 0.000408 0.256448 0.076966 0.063 Uiso 1 1 calc R U . . .
H00R H -0.033699 0.122920 0.102747 0.063 Uiso 1 1 calc R U . . .
H00S H 0.122033 0.169398 0.101975 0.063 Uiso 1 1 calc R U . . .
C00P C 0.0530(8) 0.3261(9) 0.3093(3) 0.049(2) Uani 1 1 d . . . . .
H00T H 0.090490 0.265703 0.334344 0.059 Uiso 1 1 calc R U . . .
C00Q C -0.0825(10) 0.3816(10) 0.3230(4) 0.060(2) Uani 1 1 d . . . . .
H00U H -0.155804 0.318393 0.315826 0.072 Uiso 1 1 calc R U . . .
H00W H -0.103562 0.454898 0.299217 0.072 Uiso 1 1 calc R U . . .
C00R C 0.9440(9) 1.0095(8) 0.3041(4) 0.053(2) Uani 1 1 d . . . . .
H00E H 0.870854 1.054600 0.283335 0.080 Uiso 1 1 calc R U . . .
H00F H 1.033378 1.037336 0.292659 0.080 Uiso 1 1 calc R U . . .
H00G H 0.937909 1.026997 0.342770 0.080 Uiso 1 1 calc R U . . .
C00S C 0.1552(9) 0.7472(8) 0.0636(4) 0.048(2) Uani 1 1 d . . . . .
H00X H 0.247026 0.721429 0.072320 0.057 Uiso 1 1 calc R U . . .
C00T C 0.0156(14) 0.2570(9) 0.1594(4) 0.075(3) Uani 1 1 d . . . . .
H00Y H -0.082827 0.259702 0.166810 0.090 Uiso 1 1 calc R U . . .
H H 0.061631 0.201642 0.187102 0.090 Uiso 1 1 calc R U . . .
C00U C -0.0816(9) 0.4235(9) 0.3824(4) 0.055(2) Uani 1 1 d . . . . .
H00Z H -0.055215 0.351002 0.405891 0.066 Uiso 1 1 calc R U . . .
HA H -0.011041 0.489479 0.388849 0.066 Uiso 1 1 calc R U . . .
C00V C 0.2703(9) 0.4827(9) 0.5671(4) 0.054(2) Uani 1 1 d . . . . .
H00V H 0.255782 0.453633 0.602640 0.065 Uiso 1 1 calc R U . . .
C00W C 0.5909(9) 0.5643(9) 0.2201(3) 0.0454(18) Uani 1 1 d . . . . .
H00H H 0.504470 0.520455 0.227345 0.054 Uiso 1 1 calc R U . . .
H00I H 0.664261 0.500150 0.220036 0.054 Uiso 1 1 calc R U . . .
C00X C -0.0857(7) 0.7099(7) 0.0645(3) 0.0417(18) Uani 1 1 d . . . . .
H00 H -0.161033 0.658812 0.073282 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.6255(9) 0.6568(10) 0.2667(3) 0.050(2) Uani 1 1 d . . . . .
C00Z C 0.5518(8) 0.3268(7) 0.0782(3) 0.0358(16) Uani 1 1 d . . . . .
C010 C 0.7574(9) 0.7338(12) 0.2652(4) 0.063(3) Uani 1 1 d . . . . .
C011 C 0.5029(10) 0.0981(9) 0.0241(3) 0.051(2) Uani 1 1 d . . . . .
H011 H 0.486124 0.020569 0.005761 0.062 Uiso 1 1 calc R U . . .
C012 C 0.6591(9) 0.2481(10) 0.0664(4) 0.054(2) Uani 1 1 d . . . . .
H012 H 0.750985 0.272513 0.075997 0.065 Uiso 1 1 calc R U . . .
C013 C 0.4982(7) 0.7479(9) 0.1603(4) 0.048(2) Uani 1 1 d . . . . .
H01A H 0.533286 0.801752 0.190723 0.057 Uiso 1 1 calc R U . . .
H01B H 0.399678 0.731986 0.164925 0.057 Uiso 1 1 calc R U . . .
C014 C 0.3978(10) 0.1795(10) 0.0354(3) 0.054(2) Uani 1 1 d . . . . .
H014 H 0.306479 0.156712 0.024067 0.065 Uiso 1 1 calc R U . . .
C015 C -0.2146(10) 0.4725(12) 0.3982(4) 0.070(3) Uani 1 1 d . . . . .
H01S H -0.285055 0.406328 0.392018 0.084 Uiso 1 1 calc R U . . .
H01U H -0.241336 0.544638 0.374550 0.084 Uiso 1 1 calc R U . . .
C016 C 0.5394(11) 0.6678(11) 0.3077(4) 0.067(3) Uani 1 1 d . . . . .
H016 H 0.570419 0.724664 0.335415 0.080 Uiso 1 1 calc R U . . .
C017 C 0.4045(12) 0.0916(9) 0.1922(4) 0.068(3) Uani 1 1 d . . . . .
H01V H 0.311442 0.062384 0.198120 0.102 Uiso 1 1 calc R U . . .
H01W H 0.466705 0.019316 0.191892 0.102 Uiso 1 1 calc R U . . .
H01X H 0.404519 0.135362 0.157313 0.102 Uiso 1 1 calc R U . . .
C018 C 0.4461(12) -0.0091(10) 0.3018(4) 0.065(3) Uani 1 1 d . . . . .
H01Y H 0.424598 -0.031518 0.338700 0.098 Uiso 1 1 calc R U . . .
HB H 0.540443 -0.034202 0.295693 0.098 Uiso 1 1 calc R U . . .
HC H 0.382669 -0.052603 0.275834 0.098 Uiso 1 1 calc R U . . .
C019 C -0.2193(11) 0.4369(14) 0.4990(4) 0.085(4) Uani 1 1 d . . . . .
H019 H -0.220428 0.349194 0.491637 0.102 Uiso 1 1 calc R U . . .
C01A C 0.8848(13) 0.9307(13) 0.1940(4) 0.080(4) Uani 1 1 d . . . . .
H01C H 0.883191 0.897454 0.157062 0.121 Uiso 1 1 calc R U . . .
H01D H 0.940787 1.007136 0.196462 0.121 Uiso 1 1 calc R U . . .
H01E H 0.791020 0.950437 0.203260 0.121 Uiso 1 1 calc R U . . .
C01B C 0.9283(9) 0.8690(9) 0.2942(4) 0.051(2) Uani 1 1 d . . . . .
C01C C 0.5981(12) 0.2206(10) 0.2280(6) 0.081(4) Uani 1 1 d . . . . .
H01Z H 0.607616 0.240630 0.189797 0.121 Uiso 1 1 calc R U . . .
HD H 0.661800 0.152810 0.239075 0.121 Uiso 1 1 calc R U . . .
HE H 0.619294 0.295403 0.250125 0.121 Uiso 1 1 calc R U . . .
C01D C 0.9479(9) 0.8296(9) 0.2346(3) 0.051(2) Uani 1 1 d . . . . .
C01E C 0.5174(10) 0.2004(9) 0.3372(4) 0.056(2) Uani 1 1 d . . . . .
H01 H 0.517110 0.290407 0.328662 0.085 Uiso 1 1 calc R U . . .
HF H 0.611711 0.168679 0.338461 0.085 Uiso 1 1 calc R U . . .
HG H 0.479033 0.187519 0.372475 0.085 Uiso 1 1 calc R U . . .
C01F C 0.1297(10) 0.8634(9) 0.0363(4) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.203880 0.914428 0.026307 0.067 Uiso 1 1 calc R U . . .
C01G C 0.3930(10) 0.4680(12) 0.5472(4) 0.072(3) Uani 1 1 d . . . . .
H01G H 0.463617 0.425426 0.568018 0.086 Uiso 1 1 calc R U . . .
C01H C 1.0221(11) 0.7942(13) 0.3339(4) 0.074(3) Uani 1 1 d . . . . .
H01F H 0.997926 0.811887 0.371016 0.111 Uiso 1 1 calc R U . . .
H01H H 1.117745 0.818437 0.329793 0.111 Uiso 1 1 calc R U . . .
H01I H 1.011020 0.704108 0.326510 0.111 Uiso 1 1 calc R U . . .
C01I C -0.2088(10) 0.6405(12) 0.4677(4) 0.074(3) Uani 1 1 d . . . . .
H2 H -0.203735 0.698812 0.438812 0.089 Uiso 1 1 calc R U . . .
C01J C -0.2238(13) 0.471(2) 0.5506(5) 0.101(5) Uani 1 1 d . . . . .
H3 H -0.229010 0.410060 0.578615 0.121 Uiso 1 1 calc R U . . .
C01K C 1.0903(10) 0.7933(13) 0.2228(4) 0.071(3) Uani 1 1 d . . . . .
H01J H 1.125921 0.732648 0.249992 0.107 Uiso 1 1 calc R U . . .
H01K H 1.148752 0.868253 0.224007 0.107 Uiso 1 1 calc R U . . .
H01L H 1.089851 0.755171 0.186790 0.107 Uiso 1 1 calc R U . . .
C01L C 0.4105(12) 0.6093(14) 0.3167(4) 0.082(4) Uani 1 1 d D . . . .
C01M C 0.1633(9) 0.5398(10) 0.5369(4) 0.063(2) Uani 1 1 d . . . . .
H01M H 0.076134 0.549431 0.551418 0.076 Uiso 1 1 calc R U . . .
C01N C 0.1849(10) 0.5820(12) 0.4858(4) 0.074(3) Uani 1 1 d . . . . .
H01N H 0.110552 0.616007 0.463969 0.089 Uiso 1 1 calc R U . . .
C01O C -0.2203(11) 0.603(2) 0.5620(5) 0.103(6) Uani 1 1 d . . . . .
H4 H -0.224185 0.631445 0.598244 0.124 Uiso 1 1 calc R U . . .
C01P C 0.2637(11) 0.2669(8) 0.2662(4) 0.058(3) Uani 1 1 d . . . . .
C01Q C -0.2115(13) 0.6866(17) 0.5213(7) 0.114(6) Uani 1 1 d . . . . .
H5 H -0.207274 0.774345 0.528531 0.137 Uiso 1 1 calc R U . . .
C01R C 0.3142(13) 0.5757(16) 0.4656(4) 0.116(6) Uani 1 1 d D . . . .
C01S C 0.2948(19) 0.546(2) 0.4007(7) 0.052(4) Uani 0.407(14) 1 d D U P A 1
H01O H 0.293265 0.454375 0.393119 0.062 Uiso 0.407(14) 1 calc R U P A 1
H01P H 0.211278 0.585647 0.383692 0.062 Uiso 0.407(14) 1 calc R U P A 1
C01T C 0.4177(12) 0.5126(18) 0.4983(5) 0.116(6) Uani 1 1 d . . . . .
H01T H 0.506194 0.501941 0.484976 0.139 Uiso 1 1 calc R U . . .
C01U C 0.4278(18) 0.609(2) 0.3828(6) 0.046(4) Uani 0.407(14) 1 d D U P A 1
H01Q H 0.509864 0.560458 0.395768 0.055 Uiso 0.407(14) 1 calc R U P A 1
H01R H 0.436275 0.695904 0.397096 0.055 Uiso 0.407(14) 1 calc R U P A 1
H006 H 0.673(2) 0.462(5) 0.112(2) 0.004(13) Uiso 1 1 d D . . . .
H007 H 0.177(3) 0.547(11) 0.108(4) 0.07(3) Uiso 1 1 d D . . . .
C3 C 0.3612(15) 0.6521(13) 0.4127(5) 0.055(3) Uani 0.593(14) 1 d D U P A 2
H3A H 0.290264 0.712807 0.399185 0.065 Uiso 0.593(14) 1 calc R U P A 2
H3B H 0.449289 0.696632 0.420267 0.065 Uiso 0.593(14) 1 calc R U P A 2
C10 C 0.3760(16) 0.5414(13) 0.3727(5) 0.053(3) Uani 0.593(14) 1 d D U P A 2
H10A H 0.289684 0.492668 0.368230 0.064 Uiso 0.593(14) 1 calc R U P A 2
H10B H 0.451258 0.484406 0.385508 0.064 Uiso 0.593(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00J 1.483(10) . ?
O001 C01P 1.370(10) . ?
O002 C00D 1.215(9) . ?
O003 C010 1.359(10) . ?
O003 C01D 1.461(10) . ?
O004 C00A 1.457(12) . ?
O004 C01P 1.363(12) . ?
O005 C010 1.382(12) . ?
O005 C01B 1.440(11) . ?
N006 C00D 1.348(11) . ?
N006 C00Z 1.430(10) . ?
N006 H006 0.905(14) . ?
N007 C008 1.386(9) . ?
N007 C00M 1.351(10) . ?
N007 H007 0.903(14) . ?
C008 C00S 1.377(11) . ?
C008 C00X 1.388(10) . ?
O009 C00M 1.246(9) . ?
C00A C00J 1.549(13) . ?
C00A C017 1.476(15) . ?
C00A C01C 1.531(15) . ?
C00B H00B 0.9500 . ?
C00B C011 1.385(13) . ?
C00B C012 1.355(14) . ?
C00C C015 1.502(12) . ?
C00C C019 1.346(14) . ?
C00C C01I 1.373(15) . ?
C00D C00K 1.506(10) . ?
C00E H00A 0.9800 . ?
C00E H00C 0.9800 . ?
C00E H00D 0.9800 . ?
C00E C013 1.531(12) . ?
C00F H00J 0.9900 . ?
C00F H00L 0.9900 . ?
C00F C00G 1.512(11) . ?
C00F C00I 1.488(12) . ?
C00G H00M 1.0000 . ?
C00G C00M 1.552(11) . ?
C00G C00T 1.432(14) . ?
C00H H00O 0.9500 . ?
C00H C00L 1.350(12) . ?
C00H C01F 1.341(13) . ?
C00I C00P 1.341(12) . ?
C00I C01P 1.588(13) . ?
C00J C018 1.504(14) . ?
C00J C01E 1.511(12) . ?
C00K H00K 1.0000 . ?
C00K C00W 1.550(11) . ?
C00K C013 1.512(11) . ?
C00L H00P 0.9500 . ?
C00L C00X 1.433(11) . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.395(11) . ?
C00N C014 1.354(13) . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O C00T 1.489(12) . ?
C00P H00T 0.9500 . ?
C00P C00Q 1.506(12) . ?
C00Q H00U 0.9900 . ?
C00Q H00W 0.9900 . ?
C00Q C00U 1.537(12) . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R H00G 0.9800 . ?
C00R C01B 1.520(12) . ?
C00S H00X 0.9500 . ?
C00S C01F 1.423(13) . ?
C00T H00Y 0.9900 . ?
C00T H 0.9900 . ?
C00U H00Z 0.9900 . ?
C00U HA 0.9900 . ?
C00U C015 1.474(12) . ?
C00V H00V 0.9500 . ?
C00V C01G 1.333(13) . ?
C00V C01M 1.387(13) . ?
C00W H00H 0.9900 . ?
C00W H00I 0.9900 . ?
C00W C00Y 1.537(12) . ?
C00X H00 0.9500 . ?
C00Y C010 1.529(15) . ?
C00Y C016 1.362(12) . ?
C00Z C012 1.387(11) . ?
C011 H011 0.9500 . ?
C011 C014 1.384(13) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C014 H014 0.9500 . ?
C015 H01S 0.9900 . ?
C015 H01U 0.9900 . ?
C016 H016 0.9500 . ?
C016 C01L 1.434(17) . ?
C017 H01V 0.9800 . ?
C017 H01W 0.9800 . ?
C017 H01X 0.9800 . ?
C018 H01Y 0.9800 . ?
C018 HB 0.9800 . ?
C018 HC 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01J 1.330(18) . ?
C01A H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A C01D 1.571(15) . ?
C01B C01D 1.556(11) . ?
C01B C01H 1.527(13) . ?
C01C H01Z 0.9800 . ?
C01C HD 0.9800 . ?
C01C HE 0.9800 . ?
C01D C01K 1.489(14) . ?
C01E H01 0.9800 . ?
C01E HF 0.9800 . ?
C01E HG 0.9800 . ?
C01F H1 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01T 1.337(14) . ?
C01H H01F 0.9800 . ?
C01H H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01I H2 0.9500 . ?
C01I C01Q 1.417(17) . ?
C01J H3 0.9500 . ?
C01J C01O 1.43(2) . ?
C01K H01J 0.9800 . ?
C01K H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01L C01U 1.636(16) . ?
C01L C10 1.617(15) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.371(15) . ?
C01N H01N 0.9500 . ?
C01N C01R 1.387(15) . ?
C01O H4 0.9500 . ?
C01O C01Q 1.35(2) . ?
C01Q H5 0.9500 . ?
C01R C01S 1.638(17) . ?
C01R C01T 1.423(15) . ?
C01R C3 1.631(16) . ?
C01S H01O 0.9900 . ?
C01S H01P 0.9900 . ?
C01S C01U 1.551(17) . ?
C01T H01T 0.9500 . ?
C01U H01Q 0.9900 . ?
C01U H01R 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C10 1.550(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
C01P O001 C00J 104.9(7) . . ?
C010 O003 C01D 108.5(7) . . ?
C01P O004 C00A 104.1(7) . . ?
C010 O005 C01B 108.1(6) . . ?
C00D N006 C00Z 131.0(7) . . ?
C00D N006 H006 112(4) . . ?
C00Z N006 H006 117(4) . . ?
C008 N007 H007 115(7) . . ?
C00M N007 C008 127.3(6) . . ?
C00M N007 H007 117(7) . . ?
N007 C008 C00X 125.3(7) . . ?
C00S C008 N007 115.2(6) . . ?
C00S C008 C00X 119.5(7) . . ?
O004 C00A C00J 103.7(8) . . ?
O004 C00A C017 107.0(8) . . ?
O004 C00A C01C 107.7(8) . . ?
C017 C00A C00J 115.4(8) . . ?
C017 C00A C01C 109.7(10) . . ?
C01C C00A C00J 112.7(9) . . ?
C011 C00B H00B 118.7 . . ?
C012 C00B H00B 118.7 . . ?
C012 C00B C011 122.6(9) . . ?
C019 C00C C015 125.0(10) . . ?
C019 C00C C01I 115.9(10) . . ?
C01I C00C C015 119.1(9) . . ?
O002 C00D N006 121.5(7) . . ?
O002 C00D C00K 124.3(7) . . ?
N006 C00D C00K 114.1(6) . . ?
H00A C00E H00C 109.5 . . ?
H00A C00E H00D 109.5 . . ?
H00C C00E H00D 109.5 . . ?
C013 C00E H00A 109.5 . . ?
C013 C00E H00C 109.5 . . ?
C013 C00E H00D 109.5 . . ?
H00J C00F H00L 107.6 . . ?
C00G C00F H00J 108.7 . . ?
C00G C00F H00L 108.7 . . ?
C00I C00F H00J 108.7 . . ?
C00I C00F H00L 108.7 . . ?
C00I C00F C00G 114.3(7) . . ?
C00F C00G H00M 103.4 . . ?
C00F C00G C00M 108.5(7) . . ?
C00M C00G H00M 103.4 . . ?
C00T C00G C00F 122.4(9) . . ?
C00T C00G H00M 103.4 . . ?
C00T C00G C00M 113.4(7) . . ?
C00L C00H H00O 119.3 . . ?
C01F C00H H00O 119.3 . . ?
C01F C00H C00L 121.4(8) . . ?
C00F C00I C01P 121.2(7) . . ?
C00P C00I C00F 125.1(8) . . ?
C00P C00I C01P 113.8(8) . . ?
O001 C00J C00A 100.7(7) . . ?
O001 C00J C018 109.1(9) . . ?
O001 C00J C01E 106.8(7) . . ?
C018 C00J C00A 115.1(7) . . ?
C018 C00J C01E 110.7(8) . . ?
C01E C00J C00A 113.5(8) . . ?
C00D C00K H00K 108.4 . . ?
C00D C00K C00W 106.6(7) . . ?
C00D C00K C013 110.1(6) . . ?
C00W C00K H00K 108.4 . . ?
C013 C00K H00K 108.4 . . ?
C013 C00K C00W 114.8(7) . . ?
C00H C00L H00P 119.5 . . ?
C00H C00L C00X 120.9(8) . . ?
C00X C00L H00P 119.5 . . ?
N007 C00M C00G 116.9(7) . . ?
O009 C00M N007 123.9(8) . . ?
O009 C00M C00G 119.1(8) . . ?
C00Z C00N H00N 120.2 . . ?
C014 C00N H00N 120.2 . . ?
C014 C00N C00Z 119.6(8) . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00T C00O H00Q 109.5 . . ?
C00T C00O H00R 109.5 . . ?
C00T C00O H00S 109.5 . . ?
C00I C00P H00T 115.3 . . ?
C00I C00P C00Q 129.4(9) . . ?
C00Q C00P H00T 115.3 . . ?
C00P C00Q H00U 109.2 . . ?
C00P C00Q H00W 109.2 . . ?
C00P C00Q C00U 112.0(7) . . ?
H00U C00Q H00W 107.9 . . ?
C00U C00Q H00U 109.2 . . ?
C00U C00Q H00W 109.2 . . ?
H00E C00R H00F 109.5 . . ?
H00E C00R H00G 109.5 . . ?
H00F C00R H00G 109.5 . . ?
C01B C00R H00E 109.5 . . ?
C01B C00R H00F 109.5 . . ?
C01B C00R H00G 109.5 . . ?
C008 C00S H00X 119.7 . . ?
C008 C00S C01F 120.7(8) . . ?
C01F C00S H00X 119.7 . . ?
C00G C00T C00O 118.3(10) . . ?
C00G C00T H00Y 107.7 . . ?
C00G C00T H 107.7 . . ?
C00O C00T H00Y 107.7 . . ?
C00O C00T H 107.7 . . ?
H00Y C00T H 107.1 . . ?
C00Q C00U H00Z 108.8 . . ?
C00Q C00U HA 108.8 . . ?
H00Z C00U HA 107.7 . . ?
C015 C00U C00Q 113.8(8) . . ?
C015 C00U H00Z 108.8 . . ?
C015 C00U HA 108.8 . . ?
C01G C00V H00V 119.5 . . ?
C01G C00V C01M 121.1(9) . . ?
C01M C00V H00V 119.5 . . ?
C00K C00W H00H 108.4 . . ?
C00K C00W H00I 108.4 . . ?
H00H C00W H00I 107.5 . . ?
C00Y C00W C00K 115.4(7) . . ?
C00Y C00W H00H 108.4 . . ?
C00Y C00W H00I 108.4 . . ?
C008 C00X C00L 118.2(7) . . ?
C008 C00X H00 120.9 . . ?
C00L C00X H00 120.9 . . ?
C010 C00Y C00W 118.2(7) . . ?
C016 C00Y C00W 119.8(9) . . ?
C016 C00Y C010 122.0(9) . . ?
C00N C00Z N006 123.3(7) . . ?
C012 C00Z N006 118.5(7) . . ?
C012 C00Z C00N 118.2(8) . . ?
O003 C010 O005 110.9(9) . . ?
O003 C010 C00Y 126.5(8) . . ?
O005 C010 C00Y 122.6(7) . . ?
C00B C011 H011 122.1 . . ?
C014 C011 C00B 115.8(9) . . ?
C014 C011 H011 122.1 . . ?
C00B C012 C00Z 120.4(8) . . ?
C00B C012 H012 119.8 . . ?
C00Z C012 H012 119.8 . . ?
C00E C013 H01A 109.0 . . ?
C00E C013 H01B 109.0 . . ?
C00K C013 C00E 113.0(7) . . ?
C00K C013 H01A 109.0 . . ?
C00K C013 H01B 109.0 . . ?
H01A C013 H01B 107.8 . . ?
C00N C014 C011 123.4(9) . . ?
C00N C014 H014 118.3 . . ?
C011 C014 H014 118.3 . . ?
C00C C015 H01S 108.8 . . ?
C00C C015 H01U 108.8 . . ?
C00U C015 C00C 113.7(7) . . ?
C00U C015 H01S 108.8 . . ?
C00U C015 H01U 108.8 . . ?
H01S C015 H01U 107.7 . . ?
C00Y C016 H016 114.1 . . ?
C00Y C016 C01L 131.8(11) . . ?
C01L C016 H016 114.1 . . ?
C00A C017 H01V 109.5 . . ?
C00A C017 H01W 109.5 . . ?
C00A C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
C00J C018 H01Y 109.5 . . ?
C00J C018 HB 109.5 . . ?
C00J C018 HC 109.5 . . ?
H01Y C018 HB 109.5 . . ?
H01Y C018 HC 109.5 . . ?
HB C018 HC 109.5 . . ?
C00C C019 H019 116.7 . . ?
C01J C019 C00C 126.6(15) . . ?
C01J C019 H019 116.7 . . ?
H01C C01A H01D 109.5 . . ?
H01C C01A H01E 109.5 . . ?
H01D C01A H01E 109.5 . . ?
C01D C01A H01C 109.5 . . ?
C01D C01A H01D 109.5 . . ?
C01D C01A H01E 109.5 . . ?
O005 C01B C00R 110.5(7) . . ?
O005 C01B C01D 102.2(6) . . ?
O005 C01B C01H 107.5(9) . . ?
C00R C01B C01D 113.7(9) . . ?
C00R C01B C01H 110.9(8) . . ?
C01H C01B C01D 111.5(8) . . ?
C00A C01C H01Z 109.5 . . ?
C00A C01C HD 109.5 . . ?
C00A C01C HE 109.5 . . ?
H01Z C01C HD 109.5 . . ?
H01Z C01C HE 109.5 . . ?
HD C01C HE 109.5 . . ?
O003 C01D C01A 105.6(7) . . ?
O003 C01D C01B 100.9(6) . . ?
O003 C01D C01K 110.6(8) . . ?
C01B C01D C01A 110.8(8) . . ?
C01K C01D C01A 112.7(9) . . ?
C01K C01D C01B 115.2(8) . . ?
C00J C01E H01 109.5 . . ?
C00J C01E HF 109.5 . . ?
C00J C01E HG 109.5 . . ?
H01 C01E HF 109.5 . . ?
H01 C01E HG 109.5 . . ?
HF C01E HG 109.5 . . ?
C00H C01F C00S 119.3(8) . . ?
C00H C01F H1 120.3 . . ?
C00S C01F H1 120.3 . . ?
C00V C01G H01G 119.7 . . ?
C00V C01G C01T 120.7(10) . . ?
C01T C01G H01G 119.7 . . ?
C01B C01H H01F 109.5 . . ?
C01B C01H H01H 109.5 . . ?
C01B C01H H01I 109.5 . . ?
H01F C01H H01H 109.5 . . ?
H01F C01H H01I 109.5 . . ?
H01H C01H H01I 109.5 . . ?
C00C C01I H2 119.0 . . ?
C00C C01I C01Q 122.1(13) . . ?
C01Q C01I H2 119.0 . . ?
C019 C01J H3 121.6 . . ?
C019 C01J C01O 116.9(14) . . ?
C01O C01J H3 121.6 . . ?
C01D C01K H01J 109.5 . . ?
C01D C01K H01K 109.5 . . ?
C01D C01K H01L 109.5 . . ?
H01J C01K H01K 109.5 . . ?
H01J C01K H01L 109.5 . . ?
H01K C01K H01L 109.5 . . ?
C016 C01L C01U 96.8(10) . . ?
C016 C01L C10 123.9(11) . . ?
C00V C01M H01M 120.4 . . ?
C01N C01M C00V 119.2(8) . . ?
C01N C01M H01M 120.4 . . ?
C01M C01N H01N 119.6 . . ?
C01M C01N C01R 120.8(9) . . ?
C01R C01N H01N 119.6 . . ?
C01J C01O H4 119.9 . . ?
C01Q C01O C01J 120.1(12) . . ?
C01Q C01O H4 119.9 . . ?
O001 C01P C00I 121.8(9) . . ?
O004 C01P O001 115.7(8) . . ?
O004 C01P C00I 122.5(7) . . ?
C01I C01Q H5 120.8 . . ?
C01O C01Q C01I 118.4(15) . . ?
C01O C01Q H5 120.8 . . ?
C01N C01R C01S 108.1(11) . . ?
C01N C01R C01T 116.6(11) . . ?
C01N C01R C3 124.9(10) . . ?
C01T C01R C01S 120.0(13) . . ?
C01T C01R C3 117.8(11) . . ?
C01R C01S H01O 112.1 . . ?
C01R C01S H01P 112.1 . . ?
H01O C01S H01P 109.7 . . ?
C01U C01S C01R 98.4(11) . . ?
C01U C01S H01O 112.1 . . ?
C01U C01S H01P 112.1 . . ?
C01G C01T C01R 121.4(10) . . ?
C01G C01T H01T 119.3 . . ?
C01R C01T H01T 119.3 . . ?
C01L C01U H01Q 110.9 . . ?
C01L C01U H01R 110.9 . . ?
C01S C01U C01L 104.4(11) . . ?
C01S C01U H01Q 110.9 . . ?
C01S C01U H01R 110.9 . . ?
H01Q C01U H01R 108.9 . . ?
C01R C3 H3A 111.7 . . ?
C01R C3 H3B 111.7 . . ?
H3A C3 H3B 109.5 . . ?
C10 C3 C01R 100.1(10) . . ?
C10 C3 H3A 111.7 . . ?
C10 C3 H3B 111.7 . . ?
C01L C10 H10A 111.0 . . ?
C01L C10 H10B 111.0 . . ?
C3 C10 C01L 103.9(10) . . ?
C3 C10 H10A 111.0 . . ?
C3 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?

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
O002 C00D C00K C00W 93.3(9) . . . . ?
O002 C00D C00K C013 -31.8(11) . . . . ?
O004 C00A C00J O001 32.6(9) . . . . ?
O004 C00A C00J C018 149.7(9) . . . . ?
O004 C00A C00J C01E -81.2(9) . . . . ?
O005 C01B C01D O003 -29.8(9) . . . . ?
O005 C01B C01D C01A 81.6(9) . . . . ?
O005 C01B C01D C01K -148.9(9) . . . . ?
N006 C00D C00K C00W -83.9(8) . . . . ?
N006 C00D C00K C013 150.9(7) . . . . ?
N006 C00Z C012 C00B 177.8(9) . . . . ?
N007 C008 C00S C01F -176.1(8) . . . . ?
N007 C008 C00X C00L 174.9(7) . . . . ?
C008 N007 C00M O009 5.3(12) . . . . ?
C008 N007 C00M C00G -170.0(7) . . . . ?
C008 C00S C01F C00H 0.9(14) . . . . ?
C00A O004 C01P O001 10.9(10) . . . . ?
C00A O004 C01P C00I -168.1(7) . . . . ?
C00B C011 C014 C00N -0.5(14) . . . . ?
C00C C019 C01J C01O -0.8(19) . . . . ?
C00C C01I C01Q C01O -0.7(18) . . . . ?
C00D N006 C00Z C00N 5.9(13) . . . . ?
C00D N006 C00Z C012 -174.0(8) . . . . ?
C00D C00K C00W C00Y -163.1(7) . . . . ?
C00D C00K C013 C00E -73.1(9) . . . . ?
C00F C00G C00M N007 81.5(10) . . . . ?
C00F C00G C00M O009 -94.1(9) . . . . ?
C00F C00G C00T C00O -166.8(9) . . . . ?
C00F C00I C00P C00Q 0.2(15) . . . . ?
C00F C00I C01P O001 -167.4(7) . . . . ?
C00F C00I C01P O004 11.6(12) . . . . ?
C00G C00F C00I C00P -117.6(10) . . . . ?
C00G C00F C00I C01P 60.3(11) . . . . ?
C00H C00L C00X C008 0.8(12) . . . . ?
C00I C00F C00G C00M 168.0(7) . . . . ?
C00I C00F C00G C00T 33.0(13) . . . . ?
C00I C00P C00Q C00U -132.7(10) . . . . ?
C00J O001 C01P O004 10.9(9) . . . . ?
C00J O001 C01P C00I -170.1(7) . . . . ?
C00K C00W C00Y C010 -59.7(10) . . . . ?
C00K C00W C00Y C016 120.4(9) . . . . ?
C00L C00H C01F C00S -1.1(13) . . . . ?
C00M N007 C008 C00S 176.2(7) . . . . ?
C00M N007 C008 C00X 0.2(12) . . . . ?
C00M C00G C00T C00O 60.1(13) . . . . ?
C00N C00Z C012 C00B -2.2(13) . . . . ?
C00P C00I C01P O001 10.8(11) . . . . ?
C00P C00I C01P O004 -170.3(8) . . . . ?
C00P C00Q C00U C015 -177.1(10) . . . . ?
C00Q C00U C015 C00C -179.6(9) . . . . ?
C00R C01B C01D O003 -148.9(7) . . . . ?
C00R C01B C01D C01A -37.4(10) . . . . ?
C00R C01B C01D C01K 92.0(11) . . . . ?
C00S C008 C00X C00L -0.9(12) . . . . ?
C00T C00G C00M N007 -139.1(9) . . . . ?
C00T C00G C00M O009 45.4(13) . . . . ?
C00V C01G C01T C01R -1(3) . . . . ?
C00V C01M C01N C01R -4.2(17) . . . . ?
C00W C00K C013 C00E 166.6(7) . . . . ?
C00W C00Y C010 O003 -6.8(14) . . . . ?
C00W C00Y C010 O005 172.0(8) . . . . ?
C00W C00Y C016 C01L -2.2(17) . . . . ?
C00X C008 C00S C01F 0.1(13) . . . . ?
C00Y C016 C01L C01U 149.2(13) . . . . ?
C00Y C016 C01L C10 130.2(13) . . . . ?
C00Z N006 C00D O002 -8.1(13) . . . . ?
C00Z N006 C00D C00K 169.3(7) . . . . ?
C00Z C00N C014 C011 1.0(14) . . . . ?
C010 O003 C01D C01A -89.9(9) . . . . ?
C010 O003 C01D C01B 25.5(9) . . . . ?
C010 O003 C01D C01K 147.8(8) . . . . ?
C010 O005 C01B C00R 146.1(8) . . . . ?
C010 O005 C01B C01D 24.8(9) . . . . ?
C010 O005 C01B C01H -92.7(9) . . . . ?
C010 C00Y C016 C01L 177.9(11) . . . . ?
C011 C00B C012 C00Z 2.7(16) . . . . ?
C012 C00B C011 C014 -1.3(15) . . . . ?
C013 C00K C00W C00Y -40.9(10) . . . . ?
C014 C00N C00Z N006 -179.5(7) . . . . ?
C014 C00N C00Z C012 0.4(12) . . . . ?
C015 C00C C019 C01J -177.2(11) . . . . ?
C015 C00C C01I C01Q 178.0(9) . . . . ?
C016 C00Y C010 O003 173.1(10) . . . . ?
C016 C00Y C010 O005 -8.1(15) . . . . ?
C016 C01L C01U C01S -179.3(15) . . . . ?
C016 C01L C10 C3 72.1(16) . . . . ?
C017 C00A C00J O001 -84.2(9) . . . . ?
C017 C00A C00J C018 33.0(13) . . . . ?
C017 C00A C00J C01E 162.0(8) . . . . ?
C019 C00C C015 C00U -77.9(14) . . . . ?
C019 C00C C01I C01Q -0.5(15) . . . . ?
C019 C01J C01O C01Q -0.6(19) . . . . ?
C01B O005 C010 O003 -9.7(11) . . . . ?
C01B O005 C010 C00Y 171.3(8) . . . . ?
C01C C00A C00J O001 148.8(8) . . . . ?
C01C C00A C00J C018 -94.0(11) . . . . ?
C01C C00A C00J C01E 35.0(11) . . . . ?
C01D O003 C010 O005 -11.3(10) . . . . ?
C01D O003 C010 C00Y 167.6(9) . . . . ?
C01F C00H C00L C00X 0.2(13) . . . . ?
C01G C00V C01M C01N -0.3(15) . . . . ?
C01H C01B C01D O003 84.8(9) . . . . ?
C01H C01B C01D C01A -163.7(9) . . . . ?
C01H C01B C01D C01K -34.3(13) . . . . ?
C01I C00C C015 C00U 103.7(11) . . . . ?
C01I C00C C019 C01J 1.3(16) . . . . ?
C01J C01O C01Q C01I 1.3(19) . . . . ?
C01M C00V C01G C01T 2.7(19) . . . . ?
C01M C01N C01R C01S 144.8(13) . . . . ?
C01M C01N C01R C01T 6(2) . . . . ?
C01M C01N C01R C3 -164.3(12) . . . . ?
C01N C01R C01S C01U 152.3(16) . . . . ?
C01N C01R C01T C01G -4(3) . . . . ?
C01N C01R C3 C10 -110.9(16) . . . . ?
C01P O001 C00J C00A -26.1(8) . . . . ?
C01P O001 C00J C018 -147.6(7) . . . . ?
C01P O001 C00J C01E 92.7(8) . . . . ?
C01P O004 C00A C00J -26.9(9) . . . . ?
C01P O004 C00A C017 95.5(9) . . . . ?
C01P O004 C00A C01C -146.6(9) . . . . ?
C01P C00I C00P C00Q -177.9(8) . . . . ?
C01R C01S C01U C01L -170.2(14) . . . . ?
C01R C3 C10 C01L 175.4(10) . . . . ?
C01S C01R C01T C01G -137.3(17) . . . . ?
C01T C01R C01S C01U -71(2) . . . . ?
C01T C01R C3 C10 78.8(17) . . . . ?
C3 C01R C01T C01G 167.4(15) . . . . ?

_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 1.841
_oxdiff_exptl_absorpt_empirical_full_min 0.611
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6985 20660 42679 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3015 20773 42679 nmt -1.0002 -0.0002 -0.0001 -0.0002 -0.9996 -0.0005 0.3062
0.0146 1.0007

_twin_special_details            
;
Component 2 rotated by -179.9739° 
around [-0.00 0.00 1.00] (reciprocal) or [0.15 0.01 0.99] (direct)
;
