# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_liudong-20221026-ag_auto
_database_code_depnum_ccdc_archive 'CCDC 2215805'
loop_
_audit_author_name
_audit_author_address
liudong
;Lishui road, Shenzhen Graduate School of Peking University, Shenzhen, China
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-11-17 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H29 N O2'
_chemical_formula_sum            'C26 H26 N O2'
_chemical_formula_weight         384.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.0263(2)
_cell_length_b                   22.7764(4)
_cell_length_c                   11.9389(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.925(2)
_cell_angle_gamma                90
_cell_volume                     2127.26(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21750
_cell_measurement_temperature    303.74(10)
_cell_measurement_theta_max      73.8210
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.759
_diffrn_reflns_theta_min         3.882
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.74(10)
_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 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  54.00   0.50    0.08    --   46.55  77.00-180.00   60
  2  ω     24.00  58.00   0.50    0.08    --   46.55  77.00-120.00   68
  3  ω     24.00  67.00   0.50    0.08    --   46.55  77.00 -30.00   86
  4  ω     24.00  61.00   0.50    0.08    --   46.55  77.00  30.00   74
  5  ω     25.00  62.00   0.50    0.08    --   46.55  77.00   0.00   74
  6  ω     72.00 115.00   0.50    0.08    --   46.55  77.00   0.00   86
  7  ω     92.00 117.00   0.50    0.08    --   46.55  77.00  90.00   50
  8  ω     24.00  59.00   0.50    0.08    --   46.55  77.00 150.00   70
  9  ω     24.00  60.00   0.50    0.08    --   46.55  77.00  90.00   72
 10  ω     25.00  56.00   0.50    0.08    --   46.55  77.00 120.00   62
 11  ω     24.00  60.00   0.50    0.08    --   46.55  77.00  60.00   72
 12  ω     66.00 118.00   0.50    0.08    --   46.55  77.00  60.00  104
 13  ω     24.00  66.00   0.50    0.08    --   46.55  77.00 -60.00   84
 14  ω     32.00 118.00   0.50    0.08    --   46.55  57.00 -90.00  172
 15  ω     35.00 114.00   0.50    0.08    --   46.55  19.00-120.00  158
 16  ω     36.00  79.00   0.50    0.08    --   46.55  37.00 -90.00   86
 17  ω     26.00  85.00   0.50    0.08    --   46.55  77.00-150.00  118
 18  ω    -89.00 -63.00   0.50    0.08    --  -46.55 139.00 107.00   52
 19  ω    -56.00 -25.00   0.50    0.08    --  -46.55 139.00 107.00   62
 20  ω    -61.00 -31.00   0.50    0.32    -- -104.00  61.00  60.00   60
 21  ω    -96.00 -35.00   0.50    0.08    --  -46.55 130.00 -66.00  122
 22  ω    -77.00 -31.00   0.50    0.32    -- -104.00  77.00 -60.00   92
 23  ω   -108.00 -57.00   0.50    0.32    -- -104.00 109.00  55.28  102
 24  ω   -120.00 -73.00   0.50    0.32    -- -104.00 139.00 107.00   94
 25  ω    -95.00 -35.00   0.50    0.32    -- -104.00 125.00  90.00  120
 26  ω    -86.00 -61.00   0.50    0.32    -- -104.00 130.00 -66.00   50
 27  ω   -114.00 -89.00   0.50    0.32    -- -104.00 -56.00  -0.54   50
 28  ω   -105.00 -80.00   0.50    0.32    -- -104.00 -79.00 -38.15   50
 29  ω   -106.00 -80.00   0.50    0.32    -- -104.00 -79.00 -65.86   52
 30  ω   -116.00 -81.00   0.50    0.32    -- -104.00 -77.00-120.00   70
 31  ω   -171.00-131.00   0.50    0.32    -- -104.00 -79.00 -65.86   80
 32  ω   -175.00-110.00   0.50    0.32    -- -104.00 -79.00 -38.15  130
 33  ω   -114.00 -81.00   0.50    0.32    -- -104.00 -77.00 -90.00   66
 34  ω   -106.00 -81.00   0.50    0.32    -- -104.00 -77.00-180.00   50
 35  ω   -119.00 -81.00   0.50    0.32    -- -104.00 -77.00   0.00   76
 36  ω   -108.00 -81.00   0.50    0.32    -- -104.00 -77.00  33.73   54
 37  ω   -163.00-137.00   0.50    0.32    -- -104.00 -77.00  80.11   52
 38  ω   -169.00-124.00   0.50    0.32    -- -104.00 -77.00  90.00   90
 39  ω   -106.00 -81.00   0.50    0.32    -- -104.00 -77.00 151.01   50
 40  ω   -108.00 -81.00   0.50    0.32    -- -104.00 -77.00  80.11   54
 41  ω   -106.00 -81.00   0.50    0.32    -- -104.00 -77.00 -21.34   50
 42  ω   -106.00 -81.00   0.50    0.32    -- -104.00 -77.00 -60.00   50
 43  ω   -122.00 -81.00   0.50    0.32    -- -104.00 -77.00-150.00   82
 44  ω   -159.00-123.00   0.50    0.32    -- -104.00 -77.00-180.00   72
 45  ω   -175.00-125.00   0.50    0.32    -- -104.00 -75.00-109.95  100
 46  ω   -107.00 -82.00   0.50    0.32    -- -104.00 -75.00-109.95   50
 47  ω   -175.00 -82.00   0.50    0.32    -- -104.00 -74.00-136.37  186
 48  ω   -174.00-133.00   0.50    0.32    -- -104.00 -73.00 -51.64   82
 49  ω   -161.00-136.00   0.50    0.32    -- -104.00 -77.00 -21.34   50
 50  ω   -123.00 -83.00   0.50    0.32    -- -104.00 -73.00 -51.64   80
 51  ω   -106.00 -81.00   0.50    0.32    -- -104.00 -77.00  90.00   50
 52  ω   -108.00 -83.00   0.50    0.32    -- -104.00 -73.00 116.68   50
 53  ω   -109.00 -81.00   0.50    0.32    -- -104.00 -76.00 144.39   56
 54  ω   -114.00 -84.00   0.50    0.32    -- -104.00 -69.00 175.37   60
 55  ω   -111.00 -84.00   0.50    0.32    -- -104.00 -69.00 161.39   54
 56  ω   -169.00-124.00   0.50    0.32    -- -104.00 -69.00 161.39   90
 57  ω   -170.00 -85.00   0.50    0.32    -- -104.00 -69.00 124.99  170
 58  ω   -174.00 -85.00   0.50    0.32    -- -104.00 -72.00 112.46  178
 59  ω   -153.00 -86.00   0.50    0.32    -- -104.00 -66.00 151.37  134
 60  ω   -112.00 -86.00   0.50    0.32    -- -104.00 -65.00  95.09   52
 61  ω   -173.00 -84.00   0.50    0.32    -- -104.00 -71.00  61.07  178
 62  ω   -174.00 -87.00   0.50    0.32    -- -104.00 -61.00  34.12  174
 63  ω   -173.00 -86.00   0.50    0.32    -- -104.00 -64.00  -5.90  174
 64  ω   -132.00 -87.00   0.50    0.32    -- -104.00 -61.00 -30.00   90
 65  ω   -113.00 -88.00   0.50    0.32    -- -104.00 -59.00 -48.03   50
 66  ω   -114.00 -89.00   0.50    0.32    -- -104.00 -56.00  72.80   50
 67  ω   -124.00 -85.00   0.50    0.32    -- -104.00 -68.00 -91.59   78
 68  ω   -141.00 -87.00   0.50    0.32    -- -104.00 -61.00-120.00  108
 69  ω   -113.00 -88.00   0.50    0.32    -- -104.00 -61.00-180.00   50
 70  ω   -172.00-146.00   0.50    0.32    -- -104.00-130.00-138.00   52
 71  ω   -123.00 -98.00   0.50    0.32    -- -104.00-130.00-138.00   50
 72  ω   -118.00 -93.00   0.50    0.08    --  -46.55-130.00-138.00   50
 73  ω    -98.00 -72.00   0.50    0.08    --  -46.55-139.00  47.00   52
 74  ω   -120.00 -95.00   0.50    0.32    -- -104.00-139.00  47.00   50
 75  ω   -118.00 -89.00   0.50    0.08    --  -46.55 -43.00 109.15   58
 76  ω    -63.00 -36.00   0.50    0.08    --  -46.55 -43.00 154.58   54
 77  ω    -84.00 -35.00   0.50    0.08    --  -46.55 -43.00 109.15   98
 78  ω    -60.00 -33.00   0.50    0.08    --  -46.55 -53.00  21.41   54
 79  ω    -57.00 -28.00   0.50    0.08    --  -46.55 -67.00 -99.64   58
 80  ω    102.00 127.00   0.50    0.32    --  105.63 130.00 -66.00   50
 81  ω     69.00  94.00   0.50    0.08    --   46.55 139.00 107.00   50
 82  ω     97.00 122.00   0.50    0.32    --  105.63 139.00 107.00   50
 83  ω     21.00  96.00   0.50    0.08    --   46.55-130.00-138.00  150
 84  ω     52.00 115.00   0.50    0.32    --  105.63-130.00-138.00  126
 85  ω     34.00 105.00   0.50    0.32    --  105.63 -94.00-150.00  142
 86  ω     47.00 104.00   0.50    0.32    --  105.63 -94.00 -90.00  114
 87  ω     46.00  78.00   0.50    0.08    --   46.55-139.00  47.00   64
 88  ω     50.00 112.00   0.50    0.32    --  105.63-139.00  47.00  124
 89  ω     56.00 110.00   0.50    0.32    --  105.63-125.00  90.00  108
;
_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      -0.1337598000
_diffrn_orient_matrix_UB_12      0.0147671000
_diffrn_orient_matrix_UB_13      0.0703484000
_diffrn_orient_matrix_UB_21      0.0344674000
_diffrn_orient_matrix_UB_22      0.0659653000
_diffrn_orient_matrix_UB_23      -0.0121641000
_diffrn_orient_matrix_UB_31      -0.1403972000
_diffrn_orient_matrix_UB_32      0.0021609000
_diffrn_orient_matrix_UB_33      -0.1114714000
_diffrn_oxdiff_digest_frames     
;
011cf9efd4f6064fb5115717aee7a0ba8000060196d
;
_diffrn_oxdiff_digest_hkl        
;
013762ff58b7b1909b601155456b5845e78907
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3737
_reflns_number_total             4369
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.107
_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)+(0.1316P)²+0.5753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H006 of C006, H009 of C009, H00G of C00G, H00S of C00P,
  H00L of C00L, H00T of C00Q, H00K of C00K, H00F of C00F
 At 1.5 times of:
  All C(H,H,H) groups, H00N of C00N
2.a Ternary CH refined with riding coordinates:
 C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00I(H00E,H00H), C00R(H00U,H00V), C00T(H00Z,H)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00F(H00F), C00G(H00G), C00L(H00L), C00P(H00S),
 C00Q(H00T)
2.d Idealised Me refined as rotating group:
 C00M(H00I,H00J,H00M), C00O(H00P,H00Q,H00R), C00S(H00W,H00X,H00Y)
2.e Idealised tetrahedral OH refined as rotating group:
 C00N(H00N)
;
_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 0.3516(3) 0.46891(7) 0.55736(19) 0.0889(6) Uani 1 1 d . . . . .
N002 N 0.4785(3) 0.37405(8) 0.58969(18) 0.0711(6) Uani 1 1 d . . . . .
C003 C 0.3040(3) 0.21200(9) 0.67615(18) 0.0588(5) Uani 1 1 d . . . . .
C004 C 0.5175(3) 0.28757(9) 0.68850(19) 0.0599(5) Uani 1 1 d . . . . .
C005 C 0.4008(3) 0.32128(9) 0.60816(19) 0.0621(6) Uani 1 1 d . . . . .
C006 C 0.4673(3) 0.23284(9) 0.72088(19) 0.0609(5) Uani 1 1 d . . . . .
H006 H 0.5442 0.2101 0.7730 0.073 Uiso 1 1 calc R . . . .
C007 C 0.1873(3) 0.24704(9) 0.59890(19) 0.0636(6) Uani 1 1 d . . . . .
O008 O 0.4855(3) 0.09369(11) 0.8192(2) 0.1147(9) Uani 1 1 d . . . . .
C009 C 0.2369(3) 0.30158(10) 0.5646(2) 0.0664(6) Uani 1 1 d . . . . .
H009 H 0.1601 0.3245 0.5127 0.080 Uiso 1 1 calc R . . . .
C00A C 0.6724(3) 0.32204(10) 0.7212(2) 0.0679(6) Uani 1 1 d . . . . .
C00B C 0.6416(4) 0.37482(10) 0.6583(2) 0.0728(7) Uani 1 1 d . . . . .
C00C C 0.2510(3) 0.15200(10) 0.71755(19) 0.0651(6) Uani 1 1 d . . . . .
C00D C 0.0900(3) 0.12615(10) 0.63015(19) 0.0679(6) Uani 1 1 d . . . . .
C00E C 0.0050(4) 0.22826(12) 0.5519(3) 0.0797(8) Uani 1 1 d . . . . .
H00A H -0.0105 0.2205 0.4703 0.096 Uiso 1 1 calc R . . . .
H00B H -0.0702 0.2604 0.5607 0.096 Uiso 1 1 calc R . . . .
C00F C 0.2121(4) 0.15833(14) 0.8364(2) 0.0804(8) Uani 1 1 d . . . . .
H00F H 0.2193 0.1245 0.8808 0.096 Uiso 1 1 calc R . . . .
C00G C 0.8278(4) 0.31316(14) 0.7981(3) 0.0836(8) Uani 1 1 d . . . . .
H00G H 0.8497 0.2785 0.8398 0.100 Uiso 1 1 calc R . . . .
C00H C 0.4077(5) 0.41918(11) 0.5074(3) 0.0806(8) Uani 1 1 d . . . . .
C00I C -0.0475(3) 0.17400(12) 0.6096(2) 0.0776(7) Uani 1 1 d . . . . .
H00E H -0.1517 0.1582 0.5618 0.093 Uiso 1 1 calc R . . . .
H00H H -0.0718 0.1852 0.6826 0.093 Uiso 1 1 calc R . . . .
C00J C 0.4018(4) 0.10987(11) 0.7275(3) 0.0831(8) Uani 1 1 d . . . . .
C00K C 0.1402(4) 0.10995(12) 0.5161(2) 0.0811(8) Uani 1 1 d . . . . .
H00K H 0.1848 0.1458 0.4883 0.097 Uiso 1 1 calc R . . . .
C00L C 0.7640(5) 0.41953(14) 0.6724(3) 0.0929(10) Uani 1 1 d . . . . .
H00L H 0.7435 0.4545 0.6314 0.111 Uiso 1 1 calc R . . . .
C00M C 0.0201(4) 0.07247(13) 0.6832(3) 0.0900(9) Uani 1 1 d . . . . .
H00I H 0.1108 0.0448 0.7090 0.135 Uiso 1 1 calc GR . . . .
H00J H -0.0687 0.0543 0.6265 0.135 Uiso 1 1 calc GR . . . .
H00M H -0.0253 0.0848 0.7472 0.135 Uiso 1 1 calc GR . . . .
C00N C 0.1700(5) 0.20643(18) 0.8814(3) 0.0961(10) Uani 1 1 d . . . . .
H00N H 0.1823 0.2344 0.8408 0.144 Uiso 1 1 calc GR . . . .
C00O C 0.2043(4) 0.45804(13) 0.5982(3) 0.0918(9) Uani 1 1 d . . . . .
H00P H 0.1165 0.4427 0.5371 0.138 Uiso 1 1 calc GR . . . .
H00Q H 0.1655 0.4940 0.6258 0.138 Uiso 1 1 calc GR . . . .
H00R H 0.2296 0.4300 0.6597 0.138 Uiso 1 1 calc GR . . . .
C00P C 0.9161(5) 0.40942(17) 0.7498(4) 0.1100(12) Uani 1 1 d . . . . .
H00S H 0.9995 0.4385 0.7616 0.132 Uiso 1 1 calc R . . . .
C00Q C 0.9494(4) 0.35734(18) 0.8110(4) 0.1019(11) Uani 1 1 d . . . . .
H00T H 1.0549 0.3520 0.8614 0.122 Uiso 1 1 calc R . . . .
C00R C 0.2833(5) 0.06538(13) 0.5346(3) 0.1011(10) Uani 1 1 d . . . . .
H00U H 0.3096 0.0557 0.4613 0.121 Uiso 1 1 calc R . . . .
H00V H 0.2468 0.0297 0.5666 0.121 Uiso 1 1 calc R . . . .
C00S C -0.0125(5) 0.09000(16) 0.4209(3) 0.1068(12) Uani 1 1 d . . . . .
H00W H -0.0706 0.0582 0.4489 0.160 Uiso 1 1 calc GR . . . .
H00X H 0.0281 0.0771 0.3552 0.160 Uiso 1 1 calc GR . . . .
H00Y H -0.0901 0.1222 0.3993 0.160 Uiso 1 1 calc GR . . . .
C00T C 0.4423(5) 0.08906(14) 0.6153(3) 0.0990(10) Uani 1 1 d . . . . .
H00Z H 0.4878 0.1215 0.5788 0.119 Uiso 1 1 calc R . . . .
H H 0.5287 0.0586 0.6313 0.119 Uiso 1 1 calc R . . . .
H00C H 0.302(4) 0.4000(12) 0.452(2) 0.074(7) Uiso 1 1 d . . . . .
H00D H 0.499(5) 0.4338(16) 0.474(3) 0.109(11) Uiso 1 1 d . . . . .
H00O H 0.139(5) 0.2109(15) 0.954(3) 0.106(11) Uiso 1 1 d . . . . .


_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 C00H 1.400(3) . ?
O001 C00O 1.399(4) . ?
N002 C005 1.394(3) . ?
N002 C00B 1.381(4) . ?
N002 C00H 1.447(4) . ?
C003 C006 1.384(3) . ?
C003 C007 1.406(3) . ?
C003 C00C 1.545(3) . ?
C004 C005 1.409(3) . ?
C004 C006 1.391(3) . ?
C004 C00A 1.448(3) . ?
C005 C009 1.377(4) . ?
C006 H006 0.9300 . ?
C007 C009 1.394(3) . ?
C007 C00E 1.507(4) . ?
O008 C00J 1.208(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.410(4) . ?
C00A C00G 1.387(4) . ?
C00B C00L 1.398(4) . ?
C00C C00D 1.582(3) . ?
C00C C00F 1.527(4) . ?
C00C C00J 1.528(4) . ?
C00D C00I 1.531(4) . ?
C00D C00K 1.548(4) . ?
C00D C00M 1.539(3) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00I 1.520(4) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.298(5) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.387(4) . ?
C00H H00C 1.05(3) . ?
C00H H00D 0.97(4) . ?
C00I H00E 0.9700 . ?
C00I H00H 0.9700 . ?
C00J C00T 1.522(5) . ?
C00K H00K 0.9800 . ?
C00K C00R 1.512(5) . ?
C00K C00S 1.542(4) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.376(6) . ?
C00M H00I 0.9600 . ?
C00M H00J 0.9600 . ?
C00M H00M 0.9600 . ?
C00N H00N 0.8200 . ?
C00N H00O 0.96(4) . ?
C00O H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00P H00S 0.9300 . ?
C00P C00Q 1.387(6) . ?
C00Q H00T 0.9300 . ?
C00R H00U 0.9700 . ?
C00R H00V 0.9700 . ?
C00R C00T 1.516(5) . ?
C00S H00W 0.9600 . ?
C00S H00X 0.9600 . ?
C00S H00Y 0.9600 . ?
C00T H00Z 0.9700 . ?
C00T H 0.9700 . ?

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
C00O O001 C00H 112.5(2) . . ?
C005 N002 C00H 126.7(2) . . ?
C00B N002 C005 108.4(2) . . ?
C00B N002 C00H 124.8(2) . . ?
C006 C003 C007 119.51(19) . . ?
C006 C003 C00C 118.97(19) . . ?
C007 C003 C00C 121.4(2) . . ?
C005 C004 C00A 106.7(2) . . ?
C006 C004 C005 119.2(2) . . ?
C006 C004 C00A 134.1(2) . . ?
N002 C005 C004 108.9(2) . . ?
C009 C005 N002 130.1(2) . . ?
C009 C005 C004 120.88(19) . . ?
C003 C006 C004 120.5(2) . . ?
C003 C006 H006 119.7 . . ?
C004 C006 H006 119.7 . . ?
C003 C007 C00E 122.1(2) . . ?
C009 C007 C003 120.4(2) . . ?
C009 C007 C00E 117.4(2) . . ?
C005 C009 C007 119.4(2) . . ?
C005 C009 H009 120.3 . . ?
C007 C009 H009 120.3 . . ?
C00B C00A C004 106.3(2) . . ?
C00G C00A C004 133.6(2) . . ?
C00G C00A C00B 120.1(2) . . ?
N002 C00B C00A 109.6(2) . . ?
N002 C00B C00L 128.9(3) . . ?
C00L C00B C00A 121.5(3) . . ?
C003 C00C C00D 111.15(17) . . ?
C00F C00C C003 110.0(2) . . ?
C00F C00C C00D 110.0(2) . . ?
C00F C00C C00J 108.1(2) . . ?
C00J C00C C003 108.1(2) . . ?
C00J C00C C00D 109.5(2) . . ?
C00I C00D C00C 107.10(19) . . ?
C00I C00D C00K 110.4(2) . . ?
C00I C00D C00M 108.4(2) . . ?
C00K C00D C00C 109.5(2) . . ?
C00M C00D C00C 110.08(19) . . ?
C00M C00D C00K 111.3(2) . . ?
C007 C00E H00A 108.8 . . ?
C007 C00E H00B 108.8 . . ?
C007 C00E C00I 114.0(2) . . ?
H00A C00E H00B 107.6 . . ?
C00I C00E H00A 108.8 . . ?
C00I C00E H00B 108.8 . . ?
C00C C00F H00F 116.9 . . ?
C00N C00F C00C 126.2(3) . . ?
C00N C00F H00F 116.9 . . ?
C00A C00G H00G 120.9 . . ?
C00Q C00G C00A 118.3(3) . . ?
C00Q C00G H00G 120.9 . . ?
O001 C00H N002 113.6(2) . . ?
O001 C00H H00C 108.3(16) . . ?
O001 C00H H00D 104(2) . . ?
N002 C00H H00C 105.7(15) . . ?
N002 C00H H00D 108(2) . . ?
H00C C00H H00D 118(3) . . ?
C00D C00I H00E 109.0 . . ?
C00D C00I H00H 109.0 . . ?
C00E C00I C00D 112.9(2) . . ?
C00E C00I H00E 109.0 . . ?
C00E C00I H00H 109.0 . . ?
H00E C00I H00H 107.8 . . ?
O008 C00J C00C 122.2(3) . . ?
O008 C00J C00T 121.2(3) . . ?
C00T C00J C00C 116.7(2) . . ?
C00D C00K H00K 106.6 . . ?
C00R C00K C00D 111.7(2) . . ?
C00R C00K H00K 106.6 . . ?
C00R C00K C00S 111.2(3) . . ?
C00S C00K C00D 113.5(3) . . ?
C00S C00K H00K 106.6 . . ?
C00B C00L H00L 121.5 . . ?
C00P C00L C00B 116.9(3) . . ?
C00P C00L H00L 121.5 . . ?
C00D C00M H00I 109.5 . . ?
C00D C00M H00J 109.5 . . ?
C00D C00M H00M 109.5 . . ?
H00I C00M H00J 109.5 . . ?
H00I C00M H00M 109.5 . . ?
H00J C00M H00M 109.5 . . ?
C00F C00N H00N 109.5 . . ?
C00F C00N H00O 127(2) . . ?
H00N C00N H00O 122.9 . . ?
O001 C00O H00P 109.5 . . ?
O001 C00O H00Q 109.5 . . ?
O001 C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00L C00P H00S 118.9 . . ?
C00L C00P C00Q 122.3(3) . . ?
C00Q C00P H00S 118.9 . . ?
C00G C00Q C00P 120.9(4) . . ?
C00G C00Q H00T 119.5 . . ?
C00P C00Q H00T 119.5 . . ?
C00K C00R H00U 109.4 . . ?
C00K C00R H00V 109.4 . . ?
C00K C00R C00T 111.0(2) . . ?
H00U C00R H00V 108.0 . . ?
C00T C00R H00U 109.4 . . ?
C00T C00R H00V 109.4 . . ?
C00K C00S H00W 109.5 . . ?
C00K C00S H00X 109.5 . . ?
C00K C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
C00J C00T H00Z 109.5 . . ?
C00J C00T H 109.5 . . ?
C00R C00T C00J 110.8(3) . . ?
C00R C00T H00Z 109.5 . . ?
C00R C00T H 109.5 . . ?
H00Z C00T H 108.1 . . ?

_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 2.232
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: PE/EA'
