# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_xushy_221011_auto
_database_code_depnum_ccdc_archive 'CCDC 2291538'
loop_
_audit_author_name
_audit_author_address
xushy
;Sun Yat sen University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 N O'
_chemical_formula_sum            'C27 H21 N O'
_chemical_formula_weight         375.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHNO
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                   8.98350(10)
_cell_length_b                   21.7218(2)
_cell_length_c                   10.69390(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.1120(10)
_cell_angle_gamma                90
_cell_volume                     1946.71(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28799
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      78.1710
_cell_measurement_theta_min      4.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38572
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.638
_diffrn_reflns_theta_min         4.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -37.00   0.50    0.13    -- -100.00  61.00-150.00   52
  2  ω   -100.00 -27.00   0.50    0.13    -- -100.00  77.00 -90.00  146
  3  ω    -57.00 -31.00   0.50    0.13    -- -100.00  61.00 -60.00   52
  4  ω    -69.00 -44.00   0.50    0.13    -- -100.00  61.00 -90.00   50
  5  ω    -66.00 -27.00   0.50    0.13    -- -100.00  61.00 -30.00   78
  6  ω    -22.00   3.00   0.50    0.05    --  -44.84  15.00 136.00   50
  7  ω    -52.00 -26.00   0.50    0.13    -- -100.00  77.00  60.00   52
  8  ω    -60.00 -34.00   0.50    0.13    -- -100.00  61.00  90.00   52
  9  ω    -64.00 -38.00   0.50    0.13    -- -100.00  61.00  60.00   52
 10  ω   -142.00 -81.00   0.50    0.13    -- -100.00 -15.00 -33.00  122
 11  ω   -123.00 -20.00   0.50    0.05    --  -44.84 -15.00 -33.00  206
 12  ω    -89.00 -39.00   0.50    0.05    --  -44.84 125.00-150.00  100
 13  ω     -5.00  25.00   0.50    0.05    --   44.84 -15.00 -33.00   60
 14  ω     37.00  69.00   0.50    0.13    --  105.85 -61.00 -60.00   64
 15  ω     44.00  70.00   0.50    0.13    --  105.85 -61.00 -90.00   52
 16  ω     80.00 105.00   0.50    0.13    --  105.85 -77.00-180.00   50
 17  ω     33.00  62.00   0.50    0.13    --  105.85 -77.00-180.00   58
 18  ω     39.00  65.00   0.50    0.13    --  105.85 -94.00-120.00   52
 19  ω     69.00 106.00   0.50    0.13    --  105.85 -94.00-120.00   74
 20  ω     46.00  72.00   0.50    0.05    --   44.84-125.00-120.00   52
 21  ω     73.00 105.00   0.50    0.13    --  105.85 -94.00 150.00   64
 22  ω     19.00 118.00   0.50    0.05    --   44.84  15.00 136.00  198
 23  ω     81.00 167.00   0.50    0.13    --  105.85  15.00 136.00  172
 24  ω    103.00 171.00   0.50    0.13    --  105.85  45.00-150.00  136
 25  ω   -149.00-124.00   0.50    0.13    -- -100.00 -15.00 -33.00   50
 26  ω    -87.00 -32.00   0.50    0.05    --  -44.84 -19.00-150.00  110
 27  ω     20.00  49.00   0.50    0.05    --   44.84  77.00 -90.00   58
 28  ω     28.00  61.00   0.50    0.05    --   44.84  57.00-180.00   66
 29  ω     19.00  57.00   0.50    0.05    --   44.84  77.00-180.00   76
 30  ω     61.00  99.00   0.50    0.05    --   44.84  77.00-180.00   76
 31  ω     22.00  62.00   0.50    0.05    --   44.84  77.00-120.00   80
 32  ω     69.00 118.00   0.50    0.05    --   44.84  77.00-120.00   98
 33  ω   -109.00 -82.00   0.50    0.13    -- -100.00 -53.00 164.12   54
 34  ω   -112.00 -86.00   0.50    0.13    -- -100.00 -52.00 174.68   52
 35  ω   -101.00 -76.00   0.50    0.13    -- -100.00 -72.00-151.61   50
 36  ω   -147.00-121.00   0.50    0.13    -- -100.00 -77.00 -70.95   52
 37  ω   -108.00 -80.00   0.50    0.13    -- -100.00 -59.00 -73.04   56
 38  ω   -159.00-133.00   0.50    0.13    -- -100.00 -61.00 -60.00   52
 39  ω   -162.00-136.00   0.50    0.13    -- -100.00 -77.00 -30.00   52
 40  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -72.00 -70.35   52
 41  ω   -108.00 -82.00   0.50    0.13    -- -100.00 -63.00 150.89   52
 42  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -71.00-179.93   52
 43  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -76.00-138.60   52
 44  ω   -108.00 -76.00   0.50    0.13    -- -100.00 -71.00-142.00   64
 45  ω   -114.00 -74.00   0.50    0.13    -- -100.00 -77.00-120.00   80
 46  ω   -129.00 -81.00   0.50    0.13    -- -100.00 -55.00-114.75   96
 47  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -76.00-126.57   52
 48  ω   -107.00 -81.00   0.50    0.13    -- -100.00 -57.00 167.37   52
 49  ω   -106.00 -80.00   0.50    0.13    -- -100.00 -61.00 -60.00   52
 50  ω   -160.00-135.00   0.50    0.13    -- -100.00 -71.00-179.93   50
 51  ω    -99.00 -74.00   0.50    0.13    -- -100.00 -77.00 -70.95   50
 52  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -76.00-102.54   52
 53  ω   -100.00 -74.00   0.50    0.13    -- -100.00 -77.00 -60.00   52
 54  ω   -120.00 -74.00   0.50    0.13    -- -100.00 -77.00 -79.61   92
 55  ω   -106.00 -80.00   0.50    0.13    -- -100.00 -61.00-180.00   52
 56  ω   -104.00 -78.00   0.50    0.13    -- -100.00 -66.00 176.16   52
 57  ω   -101.00 -75.00   0.50    0.13    -- -100.00 -77.00-180.00   52
 58  ω   -117.00 -77.00   0.50    0.13    -- -100.00 -77.00 -30.00   80
 59  ω   -101.00 -75.00   0.50    0.13    -- -100.00 -76.00-179.17   52
 60  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -73.00-119.47   52
 61  ω   -164.00-138.00   0.50    0.13    -- -100.00 -77.00-120.00   52
 62  ω   -118.00 -74.00   0.50    0.13    -- -100.00 -77.00 -90.00   88
 63  ω   -104.00 -78.00   0.50    0.13    -- -100.00 -67.00-109.79   52
 64  ω   -101.00 -75.00   0.50    0.13    -- -100.00 -75.00 159.17   52
 65  ω   -102.00 -76.00   0.50    0.13    -- -100.00 -77.00-150.00   52
 66  ω    -99.00 -74.00   0.50    0.13    -- -100.00 -77.00-130.14   50
 67  ω   -171.00-145.00   0.50    0.13    -- -100.00 -72.00-151.61   52
 68  ω   -113.00 -76.00   0.50    0.13    -- -100.00 -73.00-110.88   74
 69  ω    132.00 174.00   0.50    0.13    --  112.25  77.00 150.00   84
 70  ω     97.00 138.00   0.50    0.13    --  112.25  61.00 -90.00   82
 71  ω     40.00  65.00   0.50    0.13    --  112.25 -61.00  90.00   50
 72  ω     90.00 127.00   0.50    0.13    --  112.25  77.00 150.00   74
 73  ω     70.00 110.00   0.50    0.13    --  112.25-125.00-120.00   80
 74  ω     97.00 139.00   0.50    0.13    --  112.25  77.00 -90.00   84
 75  ω     43.00  68.00   0.50    0.13    --  112.25 -61.00-120.00   50
 76  ω     41.00  72.00   0.50    0.13    --  112.25 -61.00   0.00   62
 77  ω     40.00  67.00   0.50    0.13    --  112.25 -94.00   0.00   54
 78  ω     43.00  69.00   0.50    0.13    --  112.25 -61.00  30.00   52
 79  ω     78.00 104.00   0.50    0.13    --  112.25 -94.00-150.00   52
 80  ω     40.00  65.00   0.50    0.13    --  112.25 -61.00-180.00   50
 81  ω    152.00 177.00   0.50    0.13    --  112.25  61.00 -90.00   50
 82  ω    102.00 168.00   0.50    0.13    --  112.25  61.00-180.00  132
 83  ω     81.00 106.00   0.50    0.13    --  112.25 -77.00 120.00   50
 84  ω    126.00 153.00   0.50    0.13    --  112.25  45.00 -30.00   54
 85  ω     99.00 125.00   0.50    0.13    --  112.25  45.00 -30.00   52
 86  ω     42.00  67.00   0.50    0.13    --  112.25 -77.00 120.00   50
 87  ω     42.00  91.00   0.50    0.13    --  112.25 -77.00-120.00   98
 88  ω     42.00  71.00   0.50    0.13    --  112.25 -61.00 120.00   58
 89  ω     40.00  70.00   0.50    0.13    --  112.25 -61.00  60.00   60
;
_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      0.1803196000
_diffrn_orient_matrix_UB_12      -0.0088536000
_diffrn_orient_matrix_UB_13      0.0329968000
_diffrn_orient_matrix_UB_21      -0.0311684000
_diffrn_orient_matrix_UB_22      -0.0119270000
_diffrn_orient_matrix_UB_23      -0.1493115000
_diffrn_orient_matrix_UB_31      0.0176955000
_diffrn_orient_matrix_UB_32      0.0693434000
_diffrn_orient_matrix_UB_33      -0.0214869000
_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         0.843
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                7440
_reflns_number_total             7750
_reflns_odcompleteness_completeness 100.00
_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 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 3282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²+0.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N51(H51), N22(H22), C39(H39), C10(H10), C31(H31), C2(H2), C53(H53), C36(H36),
 C27(H27), C42(H42), C7(H7), C19(H19), C56(H56), C28(H28), C13(H13), C47(H47),
 C24(H24), C48(H48), C16(H16), C4(H4), C6(H6), C33(H33), C5(H5), C14(H14),
 C35(H35), C43(H43), C18(H18), C45(H45), C55(H55), C44(H44), C34(H34), C17(H17),
  C26(H26), C57(H57)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O21(H21)
;
_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
O21 O 0.2780(2) 0.54088(9) 0.22244(17) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.257147 0.530379 0.289947 0.035 Uiso 1 1 calc R U . . .
O50 O 0.3177(2) 0.46553(9) 0.00287(17) 0.0245(4) Uani 1 1 d . . . . .
N51 N 0.4834(2) 0.43156(10) 0.59979(19) 0.0209(4) Uani 1 1 d . . . . .
H51 H 0.441232 0.453852 0.647305 0.025 Uiso 1 1 calc R U . . .
N22 N 0.4573(2) 0.55857(11) 0.8299(2) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.417072 0.531139 0.869415 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3635(3) 0.57617(11) 0.6991(2) 0.0180(4) Uani 1 1 d . . . . .
C39 C 0.4584(3) 0.40538(11) 0.3721(2) 0.0184(5) Uani 1 1 d . . . . .
H39 H 0.571341 0.405372 0.398960 0.022 Uiso 1 1 calc R U . . .
C30 C 0.3646(3) 0.39123(11) 0.2376(2) 0.0183(5) Uani 1 1 d . . . . .
C38 C 0.3897(3) 0.41923(10) 0.4653(2) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.1009(3) 0.59427(11) 0.5266(2) 0.0189(5) Uani 1 1 d . . . . .
C20 C 0.5242(3) 0.67400(11) 0.3961(2) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.1941(3) 0.57919(11) 0.6619(2) 0.0179(4) Uani 1 1 d . . . . .
C1 C 0.3397(3) 0.60624(11) 0.4719(2) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.4330(3) 0.58887(11) 0.6055(2) 0.0179(4) Uani 1 1 d . . . . .
H10 H 0.545605 0.585913 0.631150 0.021 Uiso 1 1 calc R U . . .
C40 C 0.4409(3) 0.37638(11) 0.1378(2) 0.0186(5) Uani 1 1 d . . . . .
C12 C 0.3757(3) 0.59146(12) 0.2532(2) 0.0206(5) Uani 1 1 d . . . . .
C23 C 0.6110(3) 0.58133(12) 0.9030(2) 0.0199(5) Uani 1 1 d . . . . .
C31 C 0.2006(3) 0.39269(11) 0.1976(2) 0.0193(5) Uani 1 1 d . . . . .
H31 H 0.137298 0.383051 0.107411 0.023 Uiso 1 1 calc R U . . .
C46 C 0.6100(3) 0.31128(12) 0.0540(2) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.1764(3) 0.60767(11) 0.4343(2) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.112933 0.617882 0.344475 0.022 Uiso 1 1 calc R U . . .
C53 C 0.6841(3) 0.35050(12) 0.6411(2) 0.0208(5) Uani 1 1 d . . . . .
H53 H 0.607587 0.324417 0.579407 0.025 Uiso 1 1 calc R U . . .
C49 C 0.4066(3) 0.41244(12) 0.0241(2) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.1409(3) 0.43403(11) 0.5166(2) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.202255 0.441526 0.608322 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8687(3) 0.56696(14) 1.0777(3) 0.0280(6) Uani 1 1 d . . . . .
H27 H 0.940404 0.542294 1.146588 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5970(3) 0.28808(12) 0.2724(2) 0.0206(5) Uani 1 1 d . . . . .
H42 H 0.554633 0.295723 0.340489 0.025 Uiso 1 1 calc R U . . .
C32 C 0.1252(3) 0.40835(11) 0.2889(2) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.1157(3) 0.56999(12) 0.7541(2) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.176527 0.560524 0.844938 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5755(3) 0.70904(12) 0.5166(2) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.533650 0.699837 0.584301 0.024 Uiso 1 1 calc R U . . .
C52 C 0.6406(3) 0.41024(11) 0.6626(2) 0.0195(5) Uani 1 1 d . . . . .
C56 C 0.9051(3) 0.42562(14) 0.8251(3) 0.0286(5) Uani 1 1 d . . . . .
H56 H 0.980406 0.451193 0.889206 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4152(3) 0.62364(11) 0.3732(2) 0.0186(5) Uani 1 1 d . . . . .
C37 C 0.2196(3) 0.42151(11) 0.4255(2) 0.0187(4) Uani 1 1 d . . . . .
C25 C 0.8110(3) 0.66230(13) 0.9532(2) 0.0232(5) Uani 1 1 d . . . . .
C28 C 0.7165(3) 0.54489(12) 1.0038(2) 0.0231(5) Uani 1 1 d . . . . .
H28 H 0.684698 0.505196 1.021960 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4363(3) 0.60880(13) 0.1531(2) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.406172 0.586405 0.071412 0.031 Uiso 1 1 calc R U . . .
C47 C 0.5620(3) 0.34724(13) -0.0645(3) 0.0268(5) Uani 1 1 d . . . . .
H47 H 0.598576 0.336774 -0.134799 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6581(3) 0.64033(12) 0.8805(2) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.584919 0.665893 0.814647 0.025 Uiso 1 1 calc R U . . .
C48 C 0.4639(3) 0.39667(12) -0.0786(2) 0.0247(5) Uani 1 1 d . . . . .
H48 H 0.433827 0.420713 -0.158118 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6958(3) 0.74001(13) 0.3186(3) 0.0257(5) Uani 1 1 d . . . . .
H16 H 0.735773 0.751225 0.250774 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5861(3) 0.69100(12) 0.2952(2) 0.0215(5) Uani 1 1 d . . . . .
C4 C -0.0678(3) 0.59719(13) 0.4873(3) 0.0240(5) Uani 1 1 d . . . . .
H4 H -0.131306 0.605845 0.396595 0.029 Uiso 1 1 calc R U . . .
C54 C 0.8385(3) 0.32857(12) 0.7092(2) 0.0223(5) Uani 1 1 d . . . . .
C6 C -0.0468(3) 0.57461(13) 0.7134(3) 0.0254(5) Uani 1 1 d . . . . .
H6 H -0.097348 0.568933 0.776766 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0435(3) 0.41084(13) 0.2477(3) 0.0253(5) Uani 1 1 d . . . . .
H33 H -0.107246 0.402728 0.156851 0.030 Uiso 1 1 calc R U . . .
C5 C -0.1400(3) 0.58764(14) 0.5790(3) 0.0295(6) Uani 1 1 d . . . . .
H5 H -0.252879 0.589836 0.551814 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5378(3) 0.65746(14) 0.1736(3) 0.0260(5) Uani 1 1 d . . . . .
H14 H 0.576682 0.669091 0.105326 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0228(3) 0.43541(13) 0.4737(3) 0.0260(5) Uani 1 1 d . . . . .
H35 H -0.073729 0.443539 0.535903 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7051(3) 0.24114(12) 0.2889(3) 0.0251(5) Uani 1 1 d . . . . .
H43 H 0.737491 0.217103 0.368435 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6845(3) 0.75593(12) 0.5369(2) 0.0231(5) Uani 1 1 d . . . . .
H18 H 0.718560 0.777895 0.619280 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7197(3) 0.26226(13) 0.0731(3) 0.0285(6) Uani 1 1 d . . . . .
H45 H 0.760229 0.252787 0.004666 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9490(3) 0.36690(13) 0.8017(3) 0.0271(5) Uani 1 1 d . . . . .
H55 H 1.054488 0.352668 0.848715 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7683(3) 0.22840(13) 0.1882(3) 0.0297(6) Uani 1 1 d . . . . .
H44 H 0.844318 0.196375 0.200611 0.036 Uiso 1 1 calc R U . . .
C34 C -0.1158(3) 0.42475(14) 0.3371(3) 0.0280(5) Uani 1 1 d . . . . .
H34 H -0.228869 0.427270 0.307350 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7461(3) 0.77185(12) 0.4377(3) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.821671 0.804229 0.452783 0.032 Uiso 1 1 calc R U . . .
C26 C 0.9160(3) 0.62485(14) 1.0511(3) 0.0271(5) Uani 1 1 d . . . . .
H26 H 1.021021 0.638982 1.100080 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5476(3) 0.32535(11) 0.1555(2) 0.0189(5) Uani 1 1 d . . . . .
C57 C 0.7523(3) 0.44762(13) 0.7560(2) 0.0241(5) Uani 1 1 d . . . . .
H57 H 0.723971 0.488135 0.772450 0.029 Uiso 1 1 calc R U . . .
C58 C 0.8816(3) 0.26432(14) 0.6818(3) 0.0316(6) Uani 1 1 d . . . . .
H58A H 0.788897 0.237291 0.663876 0.047 Uiso 1 1 calc R U . . .
H58B H 0.969850 0.249047 0.760045 0.047 Uiso 1 1 calc R U . . .
H58C H 0.914232 0.264776 0.603666 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8579(3) 0.72592(15) 0.9246(3) 0.0319(6) Uani 1 1 d . . . . .
H29A H 0.888270 0.724557 0.845338 0.048 Uiso 1 1 calc R U . . .
H29B H 0.948444 0.740519 1.001820 0.048 Uiso 1 1 calc R U . . .
H29C H 0.767445 0.754015 0.908019 0.048 Uiso 1 1 calc R U . . .
H50 H 0.291(5) 0.473(2) 0.073(4) 0.044(10) 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
O21 H21 0.8400 . ?
O21 C12 1.370(3) . ?
O50 C49 1.374(3) . ?
O50 H50 0.89(4) . ?
N51 H51 0.8800 . ?
N51 C38 1.406(3) . ?
N51 C52 1.406(3) . ?
N22 H22 0.8800 . ?
N22 C9 1.401(3) . ?
N22 C23 1.409(3) . ?
C9 C8 1.429(3) . ?
C9 C10 1.385(3) . ?
C39 H39 0.9500 . ?
C39 C30 1.414(3) . ?
C39 C38 1.381(3) . ?
C30 C40 1.497(3) . ?
C30 C31 1.378(3) . ?
C38 C37 1.432(3) . ?
C3 C8 1.425(3) . ?
C3 C2 1.414(3) . ?
C3 C4 1.421(3) . ?
C20 C19 1.423(3) . ?
C20 C11 1.430(3) . ?
C20 C15 1.428(3) . ?
C8 C7 1.417(3) . ?
C1 C10 1.423(3) . ?
C1 C2 1.374(3) . ?
C1 C11 1.494(3) . ?
C10 H10 0.9500 . ?
C40 C49 1.385(3) . ?
C40 C41 1.433(3) . ?
C12 C11 1.391(3) . ?
C12 C13 1.416(3) . ?
C23 C28 1.397(3) . ?
C23 C24 1.397(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.415(3) . ?
C46 C47 1.417(4) . ?
C46 C45 1.415(4) . ?
C46 C41 1.423(3) . ?
C2 H2 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.398(4) . ?
C53 C54 1.398(3) . ?
C49 C48 1.413(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.421(3) . ?
C36 C35 1.374(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(4) . ?
C27 C26 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(4) . ?
C42 C41 1.420(3) . ?
C32 C37 1.429(3) . ?
C32 C33 1.419(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(4) . ?
C52 C57 1.394(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.384(4) . ?
C56 C57 1.388(4) . ?
C25 C24 1.396(3) . ?
C25 C26 1.391(4) . ?
C25 C29 1.508(4) . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.361(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.363(4) . ?
C24 H24 0.9500 . ?
C48 H48 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.411(3) . ?
C16 C17 1.375(4) . ?
C15 C14 1.416(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C54 C55 1.397(4) . ?
C54 C58 1.505(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.407(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(4) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.417(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.414(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.406(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.363(4) . ?
C55 H55 0.9500 . ?
C44 H44 0.9500 . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C12 O21 H21 109.5 . . ?
C49 O50 H50 109(3) . . ?
C38 N51 H51 118.2 . . ?
C38 N51 C52 123.63(19) . . ?
C52 N51 H51 118.2 . . ?
C9 N22 H22 117.4 . . ?
C9 N22 C23 125.1(2) . . ?
C23 N22 H22 117.4 . . ?
N22 C9 C8 119.19(19) . . ?
C10 C9 N22 120.7(2) . . ?
C10 C9 C8 120.1(2) . . ?
C30 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C30 121.6(2) . . ?
C39 C30 C40 120.9(2) . . ?
C31 C30 C39 119.3(2) . . ?
C31 C30 C40 119.7(2) . . ?
N51 C38 C37 118.62(19) . . ?
C39 C38 N51 121.5(2) . . ?
C39 C38 C37 119.9(2) . . ?
C2 C3 C8 120.1(2) . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 C8 119.0(2) . . ?
C19 C20 C11 122.9(2) . . ?
C19 C20 C15 117.3(2) . . ?
C15 C20 C11 119.8(2) . . ?
C3 C8 C9 118.07(19) . . ?
C7 C8 C9 123.1(2) . . ?
C7 C8 C3 118.8(2) . . ?
C10 C1 C11 121.5(2) . . ?
C2 C1 C10 118.7(2) . . ?
C2 C1 C11 119.7(2) . . ?
C9 C10 C1 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C1 C10 H10 119.2 . . ?
C49 C40 C30 119.4(2) . . ?
C49 C40 C41 118.7(2) . . ?
C41 C40 C30 121.9(2) . . ?
O21 C12 C11 123.6(2) . . ?
O21 C12 C13 114.8(2) . . ?
C11 C12 C13 121.6(2) . . ?
C28 C23 N22 119.1(2) . . ?
C28 C23 C24 119.3(2) . . ?
C24 C23 N22 121.5(2) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C47 C46 C41 119.2(2) . . ?
C45 C46 C47 121.1(2) . . ?
C45 C46 C41 119.8(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 H2 119.3 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C54 C53 C52 121.0(2) . . ?
O50 C49 C40 123.5(2) . . ?
O50 C49 C48 115.3(2) . . ?
C40 C49 C48 121.2(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(2) . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(2) . . ?
C41 C42 H42 119.4 . . ?
C31 C32 C37 119.9(2) . . ?
C31 C32 C33 121.2(2) . . ?
C33 C32 C37 118.9(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.3 . . ?
C53 C52 N51 121.3(2) . . ?
C57 C52 N51 119.4(2) . . ?
C57 C52 C53 119.1(2) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.9(2) . . ?
C57 C56 H56 119.6 . . ?
C20 C11 C1 122.0(2) . . ?
C12 C11 C20 118.3(2) . . ?
C12 C11 C1 119.7(2) . . ?
C36 C37 C38 122.9(2) . . ?
C36 C37 C32 118.8(2) . . ?
C32 C37 C38 118.3(2) . . ?
C24 C25 C29 119.4(2) . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 C29 121.7(2) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.7 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.5(2) . . ?
C47 C48 H48 119.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.3(2) . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 C14 121.0(2) . . ?
C14 C15 C20 119.1(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C53 C54 C58 119.4(2) . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 C58 121.6(2) . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(2) . . ?
C44 C45 H45 119.4 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C46 C41 C40 119.6(2) . . ?
C42 C41 C40 122.7(2) . . ?
C42 C41 C46 117.7(2) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 C52 120.0(2) . . ?
C56 C57 H57 120.0 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
O21 C12 C11 C20 177.1(2) . . . . ?
O21 C12 C11 C1 -4.8(4) . . . . ?
O21 C12 C13 C14 -178.4(2) . . . . ?
O50 C49 C48 C47 175.7(2) . . . . ?
N51 C38 C37 C36 -1.8(4) . . . . ?
N51 C38 C37 C32 -179.4(2) . . . . ?
N51 C52 C57 C56 175.8(2) . . . . ?
N22 C9 C8 C3 -177.0(2) . . . . ?
N22 C9 C8 C7 5.2(4) . . . . ?
N22 C9 C10 C1 179.4(2) . . . . ?
N22 C23 C28 C27 -179.6(2) . . . . ?
N22 C23 C24 C25 -179.7(2) . . . . ?
C9 N22 C23 C28 -153.9(2) . . . . ?
C9 N22 C23 C24 28.5(4) . . . . ?
C9 C8 C7 C6 178.7(2) . . . . ?
C39 C30 C40 C49 -120.6(3) . . . . ?
C39 C30 C40 C41 60.0(3) . . . . ?
C39 C30 C31 C32 0.2(3) . . . . ?
C39 C38 C37 C36 178.5(2) . . . . ?
C39 C38 C37 C32 0.8(3) . . . . ?
C30 C39 C38 N51 178.2(2) . . . . ?
C30 C39 C38 C37 -2.1(4) . . . . ?
C30 C40 C49 O50 6.7(4) . . . . ?
C30 C40 C49 C48 -174.0(2) . . . . ?
C30 C40 C41 C46 176.6(2) . . . . ?
C30 C40 C41 C42 -4.4(3) . . . . ?
C30 C31 C32 C37 -1.5(4) . . . . ?
C30 C31 C32 C33 179.0(2) . . . . ?
C38 N51 C52 C53 -41.5(3) . . . . ?
C38 N51 C52 C57 143.6(2) . . . . ?
C38 C39 C30 C40 179.9(2) . . . . ?
C38 C39 C30 C31 1.6(4) . . . . ?
C3 C8 C7 C6 0.9(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C20 C19 C18 C17 1.5(4) . . . . ?
C20 C15 C14 C13 -1.3(4) . . . . ?
C8 C9 C10 C1 1.2(4) . . . . ?
C8 C3 C2 C1 0.3(4) . . . . ?
C8 C3 C4 C5 2.1(4) . . . . ?
C8 C7 C6 C5 1.0(4) . . . . ?
C10 C9 C8 C3 1.2(3) . . . . ?
C10 C9 C8 C7 -176.5(2) . . . . ?
C10 C1 C2 C3 2.1(3) . . . . ?
C10 C1 C11 C20 -59.6(3) . . . . ?
C10 C1 C11 C12 122.4(3) . . . . ?
C40 C30 C31 C32 -178.1(2) . . . . ?
C40 C49 C48 C47 -3.6(4) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C23 N22 C9 C8 -145.7(2) . . . . ?
C23 N22 C9 C10 36.1(4) . . . . ?
C31 C30 C40 C49 57.7(3) . . . . ?
C31 C30 C40 C41 -121.6(2) . . . . ?
C31 C32 C37 C38 0.9(3) . . . . ?
C31 C32 C37 C36 -176.8(2) . . . . ?
C31 C32 C33 C34 178.6(3) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C46 C45 C44 C43 1.8(4) . . . . ?
C2 C3 C8 C9 -2.0(3) . . . . ?
C2 C3 C8 C7 175.9(2) . . . . ?
C2 C3 C4 C5 -176.2(3) . . . . ?
C2 C1 C10 C9 -2.9(4) . . . . ?
C2 C1 C11 C20 119.5(2) . . . . ?
C2 C1 C11 C12 -58.5(3) . . . . ?
C53 C52 C57 C56 0.8(4) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C49 C40 C41 C46 -2.8(3) . . . . ?
C49 C40 C41 C42 176.2(2) . . . . ?
C36 C35 C34 C33 2.3(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C7 C6 C5 C4 -1.4(5) . . . . ?
C19 C20 C11 C1 3.5(3) . . . . ?
C19 C20 C11 C12 -178.5(2) . . . . ?
C19 C20 C15 C16 1.2(3) . . . . ?
C19 C20 C15 C14 -179.8(2) . . . . ?
C19 C18 C17 C16 0.2(4) . . . . ?
C52 N51 C38 C39 -24.0(4) . . . . ?
C52 N51 C38 C37 156.3(2) . . . . ?
C52 C53 C54 C55 1.3(4) . . . . ?
C52 C53 C54 C58 -179.0(2) . . . . ?
C11 C20 C19 C18 177.9(2) . . . . ?
C11 C20 C15 C16 -178.9(2) . . . . ?
C11 C20 C15 C14 0.1(3) . . . . ?
C11 C1 C10 C9 176.2(2) . . . . ?
C11 C1 C2 C3 -177.1(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C37 C36 C35 C34 -0.5(4) . . . . ?
C37 C32 C33 C34 -0.9(4) . . . . ?
C28 C23 C24 C25 2.7(3) . . . . ?
C28 C27 C26 C25 1.9(4) . . . . ?
C13 C12 C11 C20 -2.2(4) . . . . ?
C13 C12 C11 C1 175.9(2) . . . . ?
C47 C46 C45 C44 178.7(3) . . . . ?
C47 C46 C41 C40 -1.5(4) . . . . ?
C47 C46 C41 C42 179.4(2) . . . . ?
C24 C23 C28 C27 -1.9(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C16 C15 C14 C13 177.6(3) . . . . ?
C15 C20 C19 C18 -2.2(3) . . . . ?
C15 C20 C11 C1 -176.4(2) . . . . ?
C15 C20 C11 C12 1.6(3) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C4 C3 C8 C9 179.7(2) . . . . ?
C4 C3 C8 C7 -2.5(4) . . . . ?
C4 C3 C2 C1 178.6(2) . . . . ?
C54 C53 C52 N51 -176.7(2) . . . . ?
C54 C53 C52 C57 -1.7(3) . . . . ?
C33 C32 C37 C38 -179.6(2) . . . . ?
C33 C32 C37 C36 2.7(4) . . . . ?
C35 C36 C37 C38 -179.7(2) . . . . ?
C35 C36 C37 C32 -2.0(4) . . . . ?
C43 C42 C41 C40 -177.1(2) . . . . ?
C43 C42 C41 C46 1.9(4) . . . . ?
C45 C46 C47 C48 -176.0(3) . . . . ?
C45 C46 C41 C40 177.8(2) . . . . ?
C45 C46 C41 C42 -1.2(4) . . . . ?
C55 C56 C57 C52 0.5(4) . . . . ?
C17 C16 C15 C20 0.5(4) . . . . ?
C17 C16 C15 C14 -178.5(3) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C26 C25 C24 C23 -1.2(4) . . . . ?
C41 C40 C49 O50 -173.9(2) . . . . ?
C41 C40 C49 C48 5.4(4) . . . . ?
C41 C46 C47 C48 3.4(4) . . . . ?
C41 C46 C45 C44 -0.6(4) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C57 C56 C55 C54 -1.0(4) . . . . ?
C58 C54 C55 C56 -179.6(2) . . . . ?
C29 C25 C24 C23 179.2(2) . . . . ?
C29 C25 C26 C27 178.5(2) . . . . ?

_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 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_xushy_auto
_database_code_depnum_ccdc_archive 'CCDC 2291541'
loop_
_audit_author_name
_audit_author_address
'xu shy'
;Sun Yat sen University
China
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N O2'
_chemical_formula_sum            'C27 H23 N O2'
_chemical_formula_weight         393.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4846(5)
_cell_length_b                   27.7314(7)
_cell_length_c                   13.2721(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.935(4)
_cell_angle_gamma                90
_cell_volume                     4752.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12269
_cell_measurement_temperature    300.6(7)
_cell_measurement_theta_max      61.5360
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.841
_diffrn_reflns_theta_min         3.187
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.6(7)
_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 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -83.00   0.50    0.50    --  -45.71-125.00 120.00   52
  2  ω    -22.00  27.00   0.50    0.50    --  -45.71  19.00-150.00   98
  3  ω    -23.00  31.00   0.50    0.50    --  -45.71  19.00  60.00  108
  4  ω    -45.00 -18.00   0.50    0.50    --  -45.71 125.00-150.00   54
  5  ω    -64.00  22.00   0.50    0.50    --  -45.71  57.00  90.00  172
  6  ω    -90.00 -64.00   0.50    0.50    --  -45.71 125.00-150.00   52
  7  ω   -119.00 -84.00   0.50    0.50    --  -45.71-125.00  60.00   70
  8  ω   -119.00 -91.00   0.50    0.50    --  -45.71-125.00 -30.00   56
  9  ω    -41.00  29.00   0.50    0.50    --  -45.71  38.00 -30.00  140
 10  ω     42.00  79.00   0.50    0.50    --   45.71-125.00-120.00   74
 11  ω   -172.00 -88.00   0.50    3.00    -- -100.00 -15.00-180.00  168
 12  ω   -160.00-102.00   0.50    3.00    -- -100.00 -61.00   0.00  116
 13  ω   -120.00 -95.00   0.50    3.00    -- -100.00 136.00  27.02   50
 14  ω    -87.00 -34.00   0.50    3.00    -- -100.00  77.00 -90.00  106
 15  ω   -108.00 -29.00   0.50    3.00    -- -100.00 110.00 -98.07  158
 16  ω    -91.00 -48.00   0.50    3.00    -- -100.00 136.00  27.02   86
 17  ω   -168.00-101.00   0.50    3.00    -- -100.00 -45.00 150.00  134
 18  ω    113.00 166.00   0.50    3.00    --  105.60  15.00  60.00  106
 19  ω     69.00  95.00   0.50    3.00    --  105.60 -94.00 -30.00   52
 20  ω     35.00  70.00   0.50    3.00    --  105.60 -61.00 -30.00   70
 21  ω     71.00 105.00   0.50    3.00    --  105.60 -94.00-180.00   68
 22  ω     38.00  65.00   0.50    3.00    --  105.60 -94.00-180.00   54
 23  ω     90.00 173.00   0.50    3.00    --  105.60  45.00-120.00  166
 24  ω     35.00  66.00   0.50    3.00    --  105.60 -61.00   0.00   62
 25  ω     41.00  68.00   0.50    3.00    --  105.60 -61.00 -60.00   54
 26  ω     93.00 178.00   0.50    3.00    --  105.60  30.00 -90.00  170
 27  ω     62.00  96.00   0.50    3.00    --  105.60 -94.00 -90.00   68
 28  ω     48.00 111.00   0.50    3.00    --  105.60-125.00  90.00  126
 29  ω     47.00 107.00   0.50    3.00    --  105.60-125.00   0.00  120
 30  ω     60.00  85.00   0.50    3.00    --  105.60 -77.00-120.00   50
 31  ω     38.00  63.00   0.50    3.00    --  105.60 -61.00-180.00   50
 32  ω     47.00  73.00   0.50    3.00    --  105.60 -61.00  90.00   52
 33  ω     62.00 111.00   0.50    3.00    --  105.60-125.00  60.00   98
 34  ω     34.00  73.00   0.50    3.00    --  105.60 -61.00 150.00   78
 35  ω     78.00 111.00   0.50    3.00    --  105.60-125.00-150.00   66
 36  ω     38.00  64.00   0.50    3.00    --  105.60-125.00 120.00   52
 37  ω     84.00 111.00   0.50    3.00    --  105.60-125.00 120.00   54
 38  ω     45.00  73.00   0.50    3.00    --  105.60 -61.00 120.00   56
 39  ω     89.00 178.00   0.50    3.00    --  105.60  15.00   0.00  178
 40  ω     35.00 108.00   0.50    3.00    --  105.60-109.00 128.92  146
;
_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      0.0618909000
_diffrn_orient_matrix_UB_12      -0.0414324000
_diffrn_orient_matrix_UB_13      -0.0179694000
_diffrn_orient_matrix_UB_21      0.0704598000
_diffrn_orient_matrix_UB_22      0.0370332000
_diffrn_orient_matrix_UB_23      -0.0179392000
_diffrn_orient_matrix_UB_31      0.0737878000
_diffrn_orient_matrix_UB_32      -0.0006908000
_diffrn_orient_matrix_UB_33      0.1276525000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6969
_reflns_number_total             9744
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²+1.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 N19(H19), N49(H49), C31(H31), C14(H14), C39(H39), C38(H38), C61(H61), C9(H9),
 C17(H17), C30(H30), C28(H28), C55(H55), C60(H60), C15(H15), C25(H25), C16(H16),
  C8(H8), C29(H29), C58(H58), C47(H47), C44(H44), C21(H21), C59(H59), C54(H54),
 C24(H24), C46(H46), C22(H22), C51(H51), C23(H23), C45(H45), C53(H53), C52(H52)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C57(H57A,H57B,H57C)
2.e Idealised tetrahedral OH refined as rotating group:
 O26(H26), O56(H56)
;
_atom_sites_solution_hydrogens   geom
_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
O26 O 0.53228(12) 0.51801(6) 0.37974(12) 0.0532(4) Uani 1 1 d . . . . .
H26 H 0.473451 0.522255 0.372156 0.080 Uiso 1 1 calc R U . . .
O56 O 0.63394(12) 0.47087(6) 0.58331(13) 0.0578(4) Uani 1 1 d . . . . .
H56 H 0.617318 0.484714 0.522955 0.087 Uiso 1 1 calc R U . . .
O11 O 0.48738(13) 0.64454(6) 0.19330(13) 0.0582(4) Uani 1 1 d . . . . .
O41 O 0.93645(12) 0.48857(6) 0.63507(13) 0.0604(4) Uani 1 1 d . . . . .
N19 N 0.57627(16) 0.69230(7) 0.34882(18) 0.0631(5) Uani 1 1 d . . . . .
H19 H 0.627064 0.710545 0.356505 0.076 Uiso 1 1 calc R U . . .
N49 N 0.98284(18) 0.53814(9) 0.78805(18) 0.0718(6) Uani 1 1 d . . . . .
H49 H 1.030014 0.532888 0.855771 0.086 Uiso 1 1 calc R U . . .
C4 C 0.55829(16) 0.55590(8) 0.32411(17) 0.0486(5) Uani 1 1 d . . . . .
C5 C 0.48404(16) 0.55666(8) 0.19712(17) 0.0482(5) Uani 1 1 d . . . . .
C35 C 0.77636(17) 0.44234(8) 0.54892(17) 0.0504(5) Uani 1 1 d . . . . .
C6 C 0.44635(17) 0.51357(8) 0.13038(18) 0.0511(5) Uani 1 1 d . . . . .
C40 C 0.86816(17) 0.45842(8) 0.55292(18) 0.0517(5) Uani 1 1 d . . . . .
C10 C 0.45229(18) 0.60056(8) 0.14377(19) 0.0533(5) Uani 1 1 d . . . . .
C34 C 0.74272(17) 0.46124(9) 0.63566(18) 0.0525(5) Uani 1 1 d . . . . .
C12 C 0.66945(17) 0.54633(8) 0.34665(19) 0.0525(5) Uani 1 1 d . . . . .
H12A H 0.710181 0.537913 0.425623 0.063 Uiso 1 1 calc R U . . .
H12B H 0.670513 0.518967 0.301655 0.063 Uiso 1 1 calc R U . . .
C3 C 0.55081(17) 0.60466(8) 0.37429(17) 0.0503(5) Uani 1 1 d . . . . .
H3 H 0.479081 0.608659 0.361458 0.060 Uiso 1 1 calc R U . . .
C18 C 0.67309(19) 0.63439(9) 0.29897(18) 0.0570(5) Uani 1 1 d . . . . .
C37 C 0.75104(19) 0.39430(9) 0.3819(2) 0.0587(6) Uani 1 1 d . . . . .
C13 C 0.71848(17) 0.58887(9) 0.31953(18) 0.0540(5) Uani 1 1 d . . . . .
C31 C 0.4793(2) 0.46663(9) 0.1705(2) 0.0596(6) Uani 1 1 d . . . . .
H31 H 0.527803 0.462290 0.245436 0.072 Uiso 1 1 calc R U . . .
C36 C 0.71718(18) 0.40767(8) 0.46327(19) 0.0537(5) Uani 1 1 d . . . . .
C2 C 0.57277(18) 0.64392(9) 0.30674(19) 0.0564(5) Uani 1 1 d . . . . .
C14 C 0.81210(19) 0.58241(11) 0.3152(2) 0.0636(6) Uani 1 1 d . . . . .
H14 H 0.843773 0.552292 0.331510 0.076 Uiso 1 1 calc R U . . .
C7 C 0.37258(19) 0.51800(9) 0.01433(19) 0.0593(6) Uani 1 1 d . . . . .
C33 C 0.80123(18) 0.50808(9) 0.68728(19) 0.0571(5) Uani 1 1 d . . . . .
H33 H 0.781255 0.531794 0.626216 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5015(2) 0.71133(9) 0.3780(2) 0.0629(6) Uani 1 1 d . . . . .
C39 C 0.89975(19) 0.44563(10) 0.4708(2) 0.0613(6) Uani 1 1 d . . . . .
H39 H 0.960760 0.458147 0.474512 0.074 Uiso 1 1 calc R U . . .
C32 C 0.91669(19) 0.49824(10) 0.73195(19) 0.0603(6) Uani 1 1 d . . . . .
C48 C 0.9505(2) 0.45407(11) 0.80919(19) 0.0649(6) Uani 1 1 d . . . . .
C43 C 0.8785(2) 0.41991(11) 0.80626(19) 0.0651(6) Uani 1 1 d . . . . .
C27 C 0.6206(2) 0.60888(10) 0.50125(19) 0.0629(6) Uani 1 1 d . . . . .
H27A H 0.609710 0.581572 0.539070 0.094 Uiso 1 1 calc R U . . .
H27B H 0.604123 0.637936 0.529053 0.094 Uiso 1 1 calc R U . . .
H27C H 0.691675 0.609791 0.515440 0.094 Uiso 1 1 calc R U . . .
C50 C 0.9800(2) 0.58411(11) 0.7463(2) 0.0684(7) Uani 1 1 d . . . . .
C38 C 0.8416(2) 0.41521(10) 0.3868(2) 0.0650(6) Uani 1 1 d . . . . .
H38 H 0.861507 0.407890 0.331112 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6281(2) 0.38414(9) 0.4575(2) 0.0625(6) Uani 1 1 d . . . . .
H61 H 0.602989 0.392617 0.508256 0.075 Uiso 1 1 calc R U . . .
C42 C 0.7639(2) 0.42456(10) 0.7288(2) 0.0632(6) Uani 1 1 d . . . . .
H42A H 0.728628 0.434363 0.772460 0.076 Uiso 1 1 calc R U . . .
H42B H 0.736605 0.393436 0.695119 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3785(2) 0.60465(10) 0.0295(2) 0.0674(7) Uani 1 1 d . . . . .
H9 H 0.356839 0.634861 -0.003087 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7188(2) 0.67166(11) 0.2658(2) 0.0712(7) Uani 1 1 d . . . . .
H17 H 0.686711 0.701652 0.246954 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4420(2) 0.42735(10) 0.1023(2) 0.0718(7) Uani 1 1 d . . . . .
H30 H 0.465566 0.396816 0.131673 0.086 Uiso 1 1 calc R U . . .
C28 C 0.3353(2) 0.47661(11) -0.0529(2) 0.0707(7) Uani 1 1 d . . . . .
H28 H 0.286198 0.479917 -0.127984 0.085 Uiso 1 1 calc R U . . .
C55 C 0.9222(2) 0.59756(11) 0.6336(2) 0.0710(7) Uani 1 1 d . . . . .
H55 H 0.881944 0.574643 0.580768 0.085 Uiso 1 1 calc R U . . .
C60 C 0.5782(2) 0.34908(11) 0.3784(3) 0.0764(7) Uani 1 1 d . . . . .
H60 H 0.520891 0.333646 0.377562 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8583(2) 0.61990(12) 0.2872(2) 0.0746(8) Uani 1 1 d . . . . .
H15 H 0.921446 0.615279 0.286007 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3962(2) 0.70424(10) 0.3129(3) 0.0753(7) Uani 1 1 d . . . . .
H25 H 0.372083 0.684748 0.249020 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8106(3) 0.66438(12) 0.2608(3) 0.0802(8) Uani 1 1 d . . . . .
H16 H 0.840559 0.689533 0.239629 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3395(2) 0.56420(11) -0.0322(2) 0.0715(7) Uani 1 1 d . . . . .
H8 H 0.289640 0.566956 -0.107071 0.086 Uiso 1 1 calc R U . . .
C57 C 0.7754(2) 0.52946(12) 0.7775(2) 0.0751(7) Uani 1 1 d . . . . .
H57A H 0.804397 0.509498 0.843773 0.113 Uiso 1 1 calc R U . . .
H57B H 0.701575 0.530991 0.749048 0.113 Uiso 1 1 calc R U . . .
H57C H 0.803939 0.561343 0.796464 0.113 Uiso 1 1 calc R U . . .
C29 C 0.3690(2) 0.43198(11) -0.0112(2) 0.0763(8) Uani 1 1 d . . . . .
H29 H 0.344139 0.404911 -0.057013 0.092 Uiso 1 1 calc R U . . .
C58 C 0.6958(2) 0.35872(10) 0.2996(2) 0.0721(7) Uani 1 1 d . . . . .
H58 H 0.717207 0.350755 0.245397 0.087 Uiso 1 1 calc R U . . .
C47 C 1.0551(2) 0.44634(13) 0.8807(2) 0.0783(8) Uani 1 1 d . . . . .
H47 H 1.103730 0.468680 0.882456 0.094 Uiso 1 1 calc R U . . .
C44 C 0.9133(3) 0.37972(13) 0.8755(2) 0.0828(8) Uani 1 1 d . . . . .
H44 H 0.865671 0.356793 0.873687 0.099 Uiso 1 1 calc R U . . .
C21 C 0.5330(3) 0.74108(10) 0.4716(3) 0.0792(8) Uani 1 1 d . . . . .
H21 H 0.603371 0.746131 0.516913 0.095 Uiso 1 1 calc R U . . .
C59 C 0.6125(2) 0.33620(11) 0.2988(3) 0.0800(8) Uani 1 1 d . . . . .
H59 H 0.578263 0.312320 0.245640 0.096 Uiso 1 1 calc R U . . .
C54 C 0.9239(3) 0.64419(12) 0.5992(3) 0.0860(8) Uani 1 1 d . . . . .
H54 H 0.883478 0.652878 0.524162 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3268(3) 0.72648(12) 0.3439(3) 0.0875(9) Uani 1 1 d . . . . .
H24 H 0.256264 0.721044 0.300861 0.105 Uiso 1 1 calc R U . . .
C46 C 1.0876(3) 0.40635(15) 0.9485(2) 0.0910(10) Uani 1 1 d . . . . .
H46 H 1.157815 0.401769 0.995682 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4623(3) 0.76342(12) 0.4993(3) 0.0936(10) Uani 1 1 d . . . . .
H22 H 0.485132 0.783654 0.561823 0.112 Uiso 1 1 calc R U . . .
C51 C 1.0428(3) 0.61878(14) 0.8221(3) 0.0938(10) Uani 1 1 d . . . . .
H51 H 1.083296 0.610619 0.897541 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3593(3) 0.75575(12) 0.4347(4) 0.0951(10) Uani 1 1 d . . . . .
H23 H 0.311373 0.770610 0.453157 0.114 Uiso 1 1 calc R U . . .
C45 C 1.0171(3) 0.37310(16) 0.9471(3) 0.0963(11) Uani 1 1 d . . . . .
H45 H 1.039056 0.346230 0.994006 0.116 Uiso 1 1 calc R U . . .
C53 C 0.9861(4) 0.67820(15) 0.6768(4) 0.1158(14) Uani 1 1 d . . . . .
H53 H 0.986997 0.709815 0.653918 0.139 Uiso 1 1 calc R U . . .
C52 C 1.0454(4) 0.66545(16) 0.7860(4) 0.1140(14) Uani 1 1 d . . . . .
H52 H 1.088430 0.688222 0.837163 0.137 Uiso 1 1 calc R U . . .


_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
O26 H26 0.8200 . ?
O26 C4 1.429(3) . ?
O56 H56 0.8200 . ?
O56 C34 1.430(3) . ?
O11 C10 1.370(3) . ?
O11 C2 1.452(3) . ?
O41 C40 1.374(3) . ?
O41 C32 1.463(3) . ?
N19 H19 0.8600 . ?
N19 C2 1.445(3) . ?
N19 C20 1.407(3) . ?
N49 H49 0.8600 . ?
N49 C32 1.432(3) . ?
N49 C50 1.383(4) . ?
C4 C5 1.535(3) . ?
C4 C12 1.522(3) . ?
C4 C3 1.533(3) . ?
C5 C6 1.440(3) . ?
C5 C10 1.378(3) . ?
C35 C40 1.381(3) . ?
C35 C34 1.531(3) . ?
C35 C36 1.438(3) . ?
C6 C31 1.405(3) . ?
C6 C7 1.428(3) . ?
C40 C39 1.405(3) . ?
C10 C9 1.409(3) . ?
C34 C33 1.533(3) . ?
C34 C42 1.520(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.502(3) . ?
C3 H3 0.9800 . ?
C3 C2 1.533(3) . ?
C3 C27 1.527(3) . ?
C18 C13 1.392(4) . ?
C18 C2 1.526(3) . ?
C18 C17 1.402(4) . ?
C37 C36 1.422(3) . ?
C37 C38 1.408(4) . ?
C37 C58 1.419(4) . ?
C13 C14 1.395(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.362(4) . ?
C36 C61 1.416(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C7 C28 1.403(4) . ?
C7 C8 1.409(4) . ?
C33 H33 0.9800 . ?
C33 C32 1.525(3) . ?
C33 C57 1.527(3) . ?
C20 C25 1.385(4) . ?
C20 C21 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.347(4) . ?
C32 C48 1.529(4) . ?
C48 C43 1.395(4) . ?
C48 C47 1.394(4) . ?
C43 C42 1.511(4) . ?
C43 C44 1.386(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C50 C55 1.395(4) . ?
C50 C51 1.391(4) . ?
C38 H38 0.9300 . ?
C61 H61 0.9300 . ?
C61 C60 1.372(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.352(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.400(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.353(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.375(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.403(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(4) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C29 H29 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.354(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.370(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(5) . ?
C59 H59 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.349(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.370(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(6) . ?
C23 H23 0.9300 . ?
C45 H45 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.354(6) . ?
C52 H52 0.9300 . ?

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
C4 O26 H26 109.5 . . ?
C34 O56 H56 109.5 . . ?
C10 O11 C2 116.34(17) . . ?
C40 O41 C32 116.85(17) . . ?
C2 N19 H19 118.0 . . ?
C20 N19 H19 118.0 . . ?
C20 N19 C2 123.9(2) . . ?
C32 N49 H49 116.1 . . ?
C50 N49 H49 116.1 . . ?
C50 N49 C32 127.8(2) . . ?
O26 C4 C5 111.09(17) . . ?
O26 C4 C12 105.85(17) . . ?
O26 C4 C3 109.70(16) . . ?
C12 C4 C5 111.77(17) . . ?
C12 C4 C3 110.19(18) . . ?
C3 C4 C5 108.23(17) . . ?
C6 C5 C4 123.10(19) . . ?
C10 C5 C4 118.76(19) . . ?
C10 C5 C6 118.14(19) . . ?
C40 C35 C34 119.3(2) . . ?
C40 C35 C36 117.7(2) . . ?
C36 C35 C34 123.0(2) . . ?
C31 C6 C5 124.5(2) . . ?
C31 C6 C7 116.6(2) . . ?
C7 C6 C5 118.8(2) . . ?
O41 C40 C35 124.16(19) . . ?
O41 C40 C39 113.49(19) . . ?
C35 C40 C39 122.3(2) . . ?
O11 C10 C5 125.1(2) . . ?
O11 C10 C9 112.4(2) . . ?
C5 C10 C9 122.5(2) . . ?
O56 C34 C35 110.76(17) . . ?
O56 C34 C33 108.87(19) . . ?
O56 C34 C42 107.01(18) . . ?
C35 C34 C33 109.04(18) . . ?
C42 C34 C35 111.5(2) . . ?
C42 C34 C33 109.66(19) . . ?
C4 C12 H12A 109.0 . . ?
C4 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C4 112.88(19) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C4 C3 H3 107.6 . . ?
C2 C3 C4 107.36(17) . . ?
C2 C3 H3 107.6 . . ?
C27 C3 C4 113.93(19) . . ?
C27 C3 H3 107.6 . . ?
C27 C3 C2 112.5(2) . . ?
C13 C18 C2 121.6(2) . . ?
C13 C18 C17 118.8(2) . . ?
C17 C18 C2 119.6(2) . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 C58 120.7(2) . . ?
C58 C37 C36 119.8(2) . . ?
C18 C13 C12 121.8(2) . . ?
C18 C13 C14 119.4(2) . . ?
C14 C13 C12 118.9(2) . . ?
C6 C31 H31 119.2 . . ?
C30 C31 C6 121.7(2) . . ?
C30 C31 H31 119.2 . . ?
C37 C36 C35 119.2(2) . . ?
C61 C36 C35 123.6(2) . . ?
C61 C36 C37 117.2(2) . . ?
O11 C2 C3 108.04(18) . . ?
O11 C2 C18 108.78(18) . . ?
N19 C2 O11 104.71(19) . . ?
N19 C2 C3 114.43(19) . . ?
N19 C2 C18 108.62(19) . . ?
C18 C2 C3 111.9(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C28 C7 C6 120.0(2) . . ?
C28 C7 C8 120.6(2) . . ?
C8 C7 C6 119.4(2) . . ?
C34 C33 H33 107.6 . . ?
C32 C33 C34 108.0(2) . . ?
C32 C33 H33 107.6 . . ?
C32 C33 C57 112.3(2) . . ?
C57 C33 C34 113.4(2) . . ?
C57 C33 H33 107.6 . . ?
C25 C20 N19 122.9(2) . . ?
C25 C20 C21 117.7(3) . . ?
C21 C20 N19 119.3(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 H39 120.0 . . ?
O41 C32 C33 107.93(18) . . ?
O41 C32 C48 108.2(2) . . ?
N49 C32 O41 104.32(19) . . ?
N49 C32 C33 114.9(2) . . ?
N49 C32 C48 109.6(2) . . ?
C33 C32 C48 111.5(2) . . ?
C43 C48 C32 121.1(2) . . ?
C47 C48 C32 119.9(3) . . ?
C47 C48 C43 118.9(3) . . ?
C48 C43 C42 122.5(2) . . ?
C44 C43 C48 119.0(3) . . ?
C44 C43 C42 118.5(3) . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N49 C50 C55 124.8(2) . . ?
N49 C50 C51 117.2(3) . . ?
C51 C50 C55 118.0(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C36 C61 H61 119.4 . . ?
C60 C61 C36 121.3(2) . . ?
C60 C61 H61 119.4 . . ?
C34 C42 H42A 109.3 . . ?
C34 C42 H42B 109.3 . . ?
C43 C42 C34 111.5(2) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9 120.3 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C7 C28 H28 119.2 . . ?
C29 C28 C7 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C59 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C24 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C33 C57 H57A 109.5 . . ?
C33 C57 H57B 109.5 . . ?
C33 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.7(3) . . ?
C28 C29 H29 120.6 . . ?
C37 C58 H58 119.4 . . ?
C59 C58 C37 121.1(3) . . ?
C59 C58 H58 119.4 . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47 119.5 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C60 C59 H59 120.2 . . ?
C58 C59 C60 119.6(3) . . ?
C58 C59 H59 120.2 . . ?
C55 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C53 C54 H54 120.1 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 120.0 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?

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
O26 C4 C5 C6 -39.4(3) . . . . ?
O26 C4 C5 C10 141.1(2) . . . . ?
O26 C4 C12 C13 -165.63(17) . . . . ?
O26 C4 C3 C2 -176.54(17) . . . . ?
O26 C4 C3 C27 58.2(2) . . . . ?
O56 C34 C33 C32 -174.32(17) . . . . ?
O56 C34 C33 C57 60.5(3) . . . . ?
O56 C34 C42 C43 -167.4(2) . . . . ?
O11 C10 C9 C8 177.5(2) . . . . ?
O41 C40 C39 C38 178.3(2) . . . . ?
O41 C32 C48 C43 -99.3(3) . . . . ?
O41 C32 C48 C47 78.0(3) . . . . ?
N19 C20 C25 C24 -176.4(3) . . . . ?
N19 C20 C21 C22 175.3(3) . . . . ?
N49 C32 C48 C43 147.6(2) . . . . ?
N49 C32 C48 C47 -35.1(3) . . . . ?
N49 C50 C55 C54 -179.9(3) . . . . ?
N49 C50 C51 C52 178.8(3) . . . . ?
C4 C5 C6 C31 -5.7(3) . . . . ?
C4 C5 C6 C7 176.2(2) . . . . ?
C4 C5 C10 O11 4.9(3) . . . . ?
C4 C5 C10 C9 -175.2(2) . . . . ?
C4 C12 C13 C18 12.4(3) . . . . ?
C4 C12 C13 C14 -167.8(2) . . . . ?
C4 C3 C2 O11 68.1(2) . . . . ?
C4 C3 C2 N19 -175.66(19) . . . . ?
C4 C3 C2 C18 -51.6(2) . . . . ?
C5 C4 C12 C13 73.3(2) . . . . ?
C5 C4 C3 C2 -55.2(2) . . . . ?
C5 C4 C3 C27 179.60(18) . . . . ?
C5 C6 C31 C30 -178.7(2) . . . . ?
C5 C6 C7 C28 179.4(2) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C10 C9 C8 -2.4(4) . . . . ?
C35 C40 C39 C38 -2.6(4) . . . . ?
C35 C34 C33 C32 -53.4(2) . . . . ?
C35 C34 C33 C57 -178.6(2) . . . . ?
C35 C34 C42 C43 71.4(3) . . . . ?
C35 C36 C61 C60 -175.8(2) . . . . ?
C6 C5 C10 O11 -174.6(2) . . . . ?
C6 C5 C10 C9 5.3(3) . . . . ?
C6 C31 C30 C29 0.0(4) . . . . ?
C6 C7 C28 C29 -1.3(4) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
C40 O41 C32 N49 -167.0(2) . . . . ?
C40 O41 C32 C33 -44.3(3) . . . . ?
C40 O41 C32 C48 76.4(2) . . . . ?
C40 C35 C34 O56 139.0(2) . . . . ?
C40 C35 C34 C33 19.2(3) . . . . ?
C40 C35 C34 C42 -102.0(2) . . . . ?
C40 C35 C36 C37 -4.7(3) . . . . ?
C40 C35 C36 C61 172.6(2) . . . . ?
C40 C39 C38 C37 -2.5(4) . . . . ?
C10 O11 C2 N19 -165.71(18) . . . . ?
C10 O11 C2 C3 -43.3(2) . . . . ?
C10 O11 C2 C18 78.3(2) . . . . ?
C10 C5 C6 C31 173.8(2) . . . . ?
C10 C5 C6 C7 -4.3(3) . . . . ?
C10 C9 C8 C7 -1.4(4) . . . . ?
C34 C35 C40 O41 4.3(3) . . . . ?
C34 C35 C40 C39 -174.8(2) . . . . ?
C34 C35 C36 C37 176.2(2) . . . . ?
C34 C35 C36 C61 -6.5(4) . . . . ?
C34 C33 C32 O41 66.9(2) . . . . ?
C34 C33 C32 N49 -177.16(19) . . . . ?
C34 C33 C32 C48 -51.7(2) . . . . ?
C12 C4 C5 C6 78.6(2) . . . . ?
C12 C4 C5 C10 -100.9(2) . . . . ?
C12 C4 C3 C2 67.3(2) . . . . ?
C12 C4 C3 C27 -57.9(2) . . . . ?
C12 C13 C14 C15 177.9(2) . . . . ?
C3 C4 C5 C6 -159.88(19) . . . . ?
C3 C4 C5 C10 20.6(3) . . . . ?
C3 C4 C12 C13 -47.1(2) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
C18 C17 C16 C15 0.8(4) . . . . ?
C37 C36 C61 C60 1.6(4) . . . . ?
C37 C58 C59 C60 1.8(5) . . . . ?
C13 C18 C2 O11 -100.7(2) . . . . ?
C13 C18 C2 N19 145.8(2) . . . . ?
C13 C18 C2 C3 18.6(3) . . . . ?
C13 C18 C17 C16 -4.3(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C31 C6 C7 C28 1.2(3) . . . . ?
C31 C6 C7 C8 -177.5(2) . . . . ?
C31 C30 C29 C28 -0.1(4) . . . . ?
C36 C35 C40 O41 -174.8(2) . . . . ?
C36 C35 C40 C39 6.1(3) . . . . ?
C36 C35 C34 O56 -42.0(3) . . . . ?
C36 C35 C34 C33 -161.8(2) . . . . ?
C36 C35 C34 C42 77.0(3) . . . . ?
C36 C37 C38 C39 3.7(4) . . . . ?
C36 C37 C58 C59 -1.7(4) . . . . ?
C36 C61 C60 C59 -1.5(4) . . . . ?
C2 O11 C10 C5 7.2(3) . . . . ?
C2 O11 C10 C9 -172.7(2) . . . . ?
C2 N19 C20 C25 -42.8(4) . . . . ?
C2 N19 C20 C21 141.5(3) . . . . ?
C2 C18 C13 C12 2.1(3) . . . . ?
C2 C18 C13 C14 -177.8(2) . . . . ?
C2 C18 C17 C16 178.4(2) . . . . ?
C14 C15 C16 C17 1.9(4) . . . . ?
C7 C6 C31 C30 -0.6(4) . . . . ?
C7 C28 C29 C30 0.7(4) . . . . ?
C33 C34 C42 C43 -49.5(3) . . . . ?
C33 C32 C48 C43 19.3(3) . . . . ?
C33 C32 C48 C47 -163.5(2) . . . . ?
C20 N19 C2 O11 71.0(3) . . . . ?
C20 N19 C2 C3 -47.1(3) . . . . ?
C20 N19 C2 C18 -172.9(2) . . . . ?
C20 C25 C24 C23 1.4(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C32 O41 C40 C35 9.0(3) . . . . ?
C32 O41 C40 C39 -171.8(2) . . . . ?
C32 N49 C50 C55 -11.6(4) . . . . ?
C32 N49 C50 C51 171.2(3) . . . . ?
C32 C48 C43 C42 -0.8(4) . . . . ?
C32 C48 C43 C44 178.1(2) . . . . ?
C32 C48 C47 C46 -178.2(3) . . . . ?
C48 C43 C42 C34 16.1(3) . . . . ?
C48 C43 C44 C45 0.2(4) . . . . ?
C48 C47 C46 C45 0.0(5) . . . . ?
C43 C48 C47 C46 -0.9(4) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C27 C3 C2 O11 -165.76(18) . . . . ?
C27 C3 C2 N19 -49.6(3) . . . . ?
C27 C3 C2 C18 74.5(2) . . . . ?
C50 N49 C32 O41 62.7(3) . . . . ?
C50 N49 C32 C33 -55.3(3) . . . . ?
C50 N49 C32 C48 178.3(2) . . . . ?
C50 C55 C54 C53 1.9(5) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C38 C37 C36 C35 0.0(4) . . . . ?
C38 C37 C36 C61 -177.5(2) . . . . ?
C38 C37 C58 C59 175.7(3) . . . . ?
C61 C60 C59 C58 -0.2(5) . . . . ?
C42 C34 C33 C32 68.9(2) . . . . ?
C42 C34 C33 C57 -56.3(3) . . . . ?
C42 C43 C44 C45 179.2(3) . . . . ?
C17 C18 C13 C12 -175.2(2) . . . . ?
C17 C18 C13 C14 4.9(3) . . . . ?
C17 C18 C2 O11 76.6(3) . . . . ?
C17 C18 C2 N19 -36.9(3) . . . . ?
C17 C18 C2 C3 -164.1(2) . . . . ?
C28 C7 C8 C9 -176.5(3) . . . . ?
C55 C50 C51 C52 1.4(5) . . . . ?
C55 C54 C53 C52 0.4(6) . . . . ?
C25 C20 C21 C22 -0.6(4) . . . . ?
C25 C24 C23 C22 -1.0(6) . . . . ?
C8 C7 C28 C29 177.4(3) . . . . ?
C57 C33 C32 O41 -167.3(2) . . . . ?
C57 C33 C32 N49 -51.4(3) . . . . ?
C57 C33 C32 C48 74.1(3) . . . . ?
C58 C37 C36 C35 177.5(2) . . . . ?
C58 C37 C36 C61 0.0(4) . . . . ?
C58 C37 C38 C39 -173.8(3) . . . . ?
C47 C48 C43 C42 -178.1(2) . . . . ?
C47 C48 C43 C44 0.8(4) . . . . ?
C47 C46 C45 C44 1.1(5) . . . . ?
C44 C43 C42 C34 -162.8(2) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C54 C53 C52 C51 -1.8(7) . . . . ?
C51 C50 C55 C54 -2.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.085 0.250 -0.095 519.1 152.2 ?
2 -0.085 0.750 -0.466 519.1 152.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.696
