# Supplementary Information (SI) 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_exp_3756_auto
_database_code_depnum_ccdc_archive 'CCDC 2364614'
loop_
_audit_author_name
_audit_author_address
'Xing-Ping Zeng'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-06-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N O4'
_chemical_formula_sum            'C28 H25 N O4'
_chemical_formula_weight         439.49
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.00580(10)
_cell_length_b                   16.9779(2)
_cell_length_c                   26.8076(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4554.01(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    55239
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.5230
_cell_measurement_theta_min      3.0600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            121861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  89.00   1.00    1.00    --    0.00  57.00 120.00   70
  2  ω    -10.00  15.00   1.00    1.00    --    0.00  57.00 120.00   25
  3  ω     23.00  61.00   1.00    1.00    --    0.00  57.00   0.00   38
  4  ω    -10.00  31.00   1.00    1.00    --    0.00 -77.00   0.00   41
  5  ω    -56.00 -30.00   1.00    1.00    --    0.00 -77.00   0.00   26
  6  ω    -27.00  60.00   1.00    1.00    --    0.00  37.00  90.00   87
  7  ω    -27.00  80.00   1.00    1.00    --    0.00  37.00 -30.00  107
  8  ω    -26.00  85.00   1.00    1.00    --    0.00  57.00-180.00  111
  9  ω    -33.00  61.00   1.00    1.00    --    0.00  77.00-120.00   94
 10  ω    -22.00  13.00   1.00    1.00    --    0.00  57.00   0.00   35
 11  ω     62.00  93.00   1.00    1.00    --   92.10  69.00  28.86   31
 12  ω     57.00  89.00   1.00    1.00    --   92.10  81.00-164.67   32
 13  ω    106.00 182.00   1.00    1.00    --   92.10  81.00-164.67   76
 14  ω     61.00 142.00   1.00    1.00    --   92.10  71.00   1.98   81
 15  ω    100.00 170.00   1.00    1.00    --   92.10  77.00  82.39   70
 16  ω     62.00 104.00   1.00    1.00    --   92.10  68.00  -3.22   42
 17  ω     66.00 112.00   1.00    1.00    --   92.10  50.00-153.28   46
 18  ω     59.00  93.00   1.00    1.00    --   92.10  77.00  82.39   34
 19  ω     92.00 127.00   1.00    1.00    --   92.10 -82.00-150.00   35
 20  ω     32.00 128.00   1.00    1.00    --   92.10 -82.00 -60.00   96
 21  ω      3.00  36.00   1.00    1.00    --   92.10 -82.00  30.00   33
 22  ω     47.00  73.00   1.00    1.00    --   92.10 -82.00  30.00   26
 23  ω     86.00 128.00   1.00    1.00    --   92.10 -82.00  30.00   42
 24  ω     57.00  83.00   1.00    1.00    --   92.10  82.00  30.00   26
 25  ω     57.00  93.00   1.00    1.00    --   92.10  82.00-150.00   36
 26  ω    101.00 127.00   1.00    1.00    --   92.10  82.00-150.00   26
 27  ω     59.00  84.00   1.00    1.00    --   92.10  77.00  60.00   25
 28  ω     57.00  82.00   1.00    1.00    --   92.10  82.00 -90.00   25
 29  ω    116.00 142.00   1.00    1.00    --   92.10  82.00 -90.00   26
 30  ω      3.00  29.00   1.00    1.00    --   92.10 -82.00   0.00   26
 31  ω     64.00  89.00   1.00    1.00    --   92.10  62.00 -16.68   25
 32  ω    119.00 180.00   1.00    1.00    --   92.10  79.00 103.60   61
 33  ω     92.00 182.00   1.00    1.00    --   92.10  75.00 146.06   90
 34  ω      4.00 127.00   1.00    1.00    --   92.10 -82.00 150.00  123
 35  ω     58.00  84.00   1.00    1.00    --   92.10  82.00 -60.00   26
 36  ω     60.00  86.00   1.00    1.00    --   92.10  75.00 146.06   26
 37  ω     59.00  85.00   1.00    1.00    --   92.10  77.00-120.00   26
 38  ω     57.00  83.00   1.00    1.00    --   92.10  82.00 120.00   26
 39  ω     59.00  85.00   1.00    1.00    --   92.10  77.00  90.00   26
 40  ω    102.00 182.00   1.00    1.00    --   92.10  77.00  90.00   80
 41  ω     59.00  84.00   1.00    1.00    --   92.10  77.00-180.00   25
 42  ω     59.00  84.00   1.00    1.00    --   92.10  77.00 -30.00   25
 43  ω     57.00  82.00   1.00    1.00    --   92.10  82.00   0.00   25
 44  ω     64.00  93.00   1.00    1.00    --   92.10  61.00 150.00   29
 45  ω      3.00  72.00   1.00    1.00    --   92.10 -82.00  90.00   69
 46  ω     80.00 106.00   1.00    1.00    --   92.10 -82.00  90.00   26
 47  ω     66.00  92.00   1.00    1.00    --   92.10  50.00  95.87   26
 48  ω      4.00 110.00   1.00    1.00    --   92.10 -61.00 150.00  106
 49  ω     57.00  83.00   1.00    1.00    --   92.10  82.00  60.00   26
 50  ω     59.00  84.00   1.00    1.00    --   92.10  77.00  30.00   25
 51  ω    109.00 182.00   1.00    1.00    --   92.10  77.00  30.00   73
 52  ω     57.00  83.00   1.00    1.00    --   92.10  82.00-120.00   26
 53  ω     64.00 140.00   1.00    1.00    --   92.10  61.00 -60.00   76
 54  ω    149.00 178.00   1.00    1.00    --   92.10  61.00 -60.00   29
 55  ω     93.00 129.00   1.00    1.00    --   92.10  76.00 -98.24   36
 56  ω     66.00  92.00   1.00    1.00    --   92.10  45.00  90.00   26
 57  ω     68.00 181.00   1.00    1.00    --   92.10  58.00  51.09  113
 58  ω     59.00  84.00   1.00    1.00    --   92.10  77.00   0.00   25
 59  ω     59.00 127.00   1.00    1.00    --   92.10  77.00 150.00   68
 60  ω     59.00  84.00   1.00    1.00    --   92.10  77.00 -60.00   25
 61  ω     57.00  82.00   1.00    1.00    --   92.10  82.00 150.00   25
 62  ω     67.00 172.00   1.00    1.00    --   92.10  52.00 -95.31  105
 63  ω     64.00  97.00   1.00    1.00    --   92.10  60.00 -40.14   33
 64  ω     57.00  83.00   1.00    1.00    --   92.10  82.00-180.00   26
 65  ω     32.00 126.00   1.00    1.00    --   92.10 -82.00   0.00   94
 66  ω     67.00 182.00   1.00    1.00    --   92.10  45.00   0.00  115
 67  ω     59.00  85.00   1.00    1.00    --   92.10  76.00 -98.24   26
 68  ω     67.00 107.00   1.00    1.00    --   92.10  45.00 120.00   40
 69  ω    118.00 143.00   1.00    1.00    --   92.10  69.00  28.86   25
 70  ω     58.00  91.00   1.00    1.00    --   92.10  79.00 103.60   33
 71  ω     64.00 101.00   1.00    1.00    --   92.10  61.00-159.39   37
 72  ω     66.00  92.00   1.00    1.00    --   92.10  46.00-103.34   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1271712000
_diffrn_orient_matrix_UB_12      -0.0372241000
_diffrn_orient_matrix_UB_13      -0.0221876000
_diffrn_orient_matrix_UB_21      0.0706711000
_diffrn_orient_matrix_UB_22      0.0083469000
_diffrn_orient_matrix_UB_23      0.0507949000
_diffrn_orient_matrix_UB_31      -0.0503737000
_diffrn_orient_matrix_UB_32      -0.0823259000
_diffrn_orient_matrix_UB_33      0.0151844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7812
_reflns_number_total             8098
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.050
_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)+(0.0439P)²+0.5783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22),
 C23(H23), C25(H25), C26(H26), C33(H33), C35(H35), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C53(H53), C54(H54), C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,
 H58B,H58C)
;
_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
C1 C 0.8007(2) 0.21107(12) 0.62950(7) 0.0327(4) Uani 1 1 d . . . . .
N1 N 0.72709(17) 0.16491(10) 0.59757(6) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.81961(16) 0.29635(9) 0.56078(5) 0.0407(3) Uani 1 1 d . . . . .
C2 C 0.8513(2) 0.28383(12) 0.60967(8) 0.0348(5) Uani 1 1 d . . . . .
O2 O 1.02833(19) 0.37040(9) 0.71206(6) 0.0525(4) Uani 1 1 d . . . . .
C3 C 0.9240(2) 0.33415(12) 0.63832(8) 0.0398(5) Uani 1 1 d . . . . .
H3 H 0.955923 0.382182 0.624586 0.048 Uiso 1 1 calc R U . . .
O3 O 0.60317(17) -0.05737(10) 0.68121(6) 0.0473(4) Uani 1 1 d . . . . .
C4 C 0.9520(2) 0.31496(12) 0.68854(8) 0.0396(5) Uani 1 1 d . . . . .
O4 O 0.86807(14) -0.00695(9) 0.89321(5) 0.0375(3) Uani 1 1 d . . . . .
C5 C 0.9052(2) 0.24712(12) 0.70958(8) 0.0370(5) Uani 1 1 d . . . . .
H5 H 0.922861 0.236267 0.743708 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8303(2) 0.19281(12) 0.68072(7) 0.0324(4) Uani 1 1 d . . . . .
C7 C 0.78051(19) 0.12004(11) 0.70153(7) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.7060(2) 0.07630(12) 0.66834(7) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.6836(2) 0.10079(12) 0.61908(7) 0.0321(4) Uani 1 1 d . . . . .
C10 C 0.6024(2) 0.02897(12) 0.60348(7) 0.0342(4) Uani 1 1 d . . . . .
C11 C 0.6323(2) 0.00127(13) 0.65846(7) 0.0345(4) Uani 1 1 d . . . . .
C12 C 0.6600(2) -0.02244(12) 0.56191(7) 0.0355(5) Uani 1 1 d . . . . .
H12A H 0.610231 -0.072837 0.561236 0.043 Uiso 1 1 calc R U . . .
H12B H 0.644443 0.004263 0.529593 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8070(2) -0.04035(11) 0.56655(7) 0.0315(4) Uani 1 1 d . . . . .
C14 C 0.9020(2) 0.00636(12) 0.54289(7) 0.0353(4) Uani 1 1 d . . . . .
H14 H 0.874197 0.051121 0.524331 0.042 Uiso 1 1 calc R U . . .
C15 C 1.0367(2) -0.01163(14) 0.54609(8) 0.0423(5) Uani 1 1 d . . . . .
H15 H 1.100651 0.020599 0.529702 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0780(2) -0.07648(14) 0.57313(8) 0.0430(5) Uani 1 1 d . . . . .
H16 H 1.170251 -0.089269 0.575063 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9849(2) -0.12254(13) 0.59728(8) 0.0432(5) Uani 1 1 d . . . . .
H17 H 1.013292 -0.166806 0.616187 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8500(2) -0.10458(12) 0.59410(8) 0.0372(5) Uani 1 1 d . . . . .
H18 H 0.786500 -0.136571 0.610952 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8690(3) 0.36665(14) 0.53813(9) 0.0475(6) Uani 1 1 d . . . . .
H19A H 0.836581 0.369903 0.503699 0.071 Uiso 1 1 calc R U . . .
H19B H 0.966921 0.365818 0.538200 0.071 Uiso 1 1 calc R U . . .
H19C H 0.837365 0.412489 0.556955 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0715(3) 0.35349(16) 0.76172(10) 0.0623(7) Uani 1 1 d . . . . .
H20A H 1.121309 0.303792 0.761982 0.094 Uiso 1 1 calc R U . . .
H20B H 0.993464 0.348955 0.783630 0.094 Uiso 1 1 calc R U . . .
H20C H 1.129321 0.396121 0.773623 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8027(2) 0.09209(11) 0.75313(7) 0.0298(4) Uani 1 1 d . . . . .
C22 C 0.9260(2) 0.09673(12) 0.77754(7) 0.0318(4) Uani 1 1 d . . . . .
H22 H 0.998421 0.123177 0.761929 0.038 Uiso 1 1 calc R U . . .
C23 C 0.94366(19) 0.06340(12) 0.82398(7) 0.0324(4) Uani 1 1 d . . . . .
H23 H 1.028205 0.066911 0.839952 0.039 Uiso 1 1 calc R U . . .
C24 C 0.83900(19) 0.02476(12) 0.84762(7) 0.0314(4) Uani 1 1 d . . . . .
C25 C 0.7154(2) 0.02025(13) 0.82432(7) 0.0359(5) Uani 1 1 d . . . . .
H25 H 0.642632 -0.005112 0.840433 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6989(2) 0.05296(13) 0.77744(7) 0.0353(5) Uani 1 1 d . . . . .
H26 H 0.614580 0.048644 0.761390 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7640(2) -0.05088(16) 0.91676(8) 0.0459(6) Uani 1 1 d . . . . .
H27A H 0.736635 -0.094334 0.894973 0.069 Uiso 1 1 calc R U . . .
H27B H 0.687333 -0.016329 0.922981 0.069 Uiso 1 1 calc R U . . .
H27C H 0.796611 -0.072132 0.948498 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4535(2) 0.04375(18) 0.59527(10) 0.0542(6) Uani 1 1 d . . . . .
H28A H 0.418243 0.075553 0.622799 0.081 Uiso 1 1 calc R U . . .
H28B H 0.406111 -0.006727 0.594028 0.081 Uiso 1 1 calc R U . . .
H28C H 0.440568 0.071912 0.563731 0.081 Uiso 1 1 calc R U . . .
C31 C 0.60650(18) 0.45400(11) 0.61250(7) 0.0267(4) Uani 1 1 d . . . . .
N31 N 0.63332(16) 0.50820(9) 0.57547(6) 0.0295(3) Uani 1 1 d . . . . .
O31 O 0.53103(15) 0.37311(8) 0.54725(5) 0.0368(3) Uani 1 1 d . . . . .
C32 C 0.55338(19) 0.37980(11) 0.59720(7) 0.0303(4) Uani 1 1 d . . . . .
O32 O 0.52365(16) 0.27136(8) 0.71168(6) 0.0416(4) Uani 1 1 d . . . . .
C33 C 0.5283(2) 0.32154(12) 0.63102(8) 0.0335(4) Uani 1 1 d . . . . .
H33 H 0.495010 0.272069 0.620090 0.040 Uiso 1 1 calc R U . . .
O33 O 0.8068(2) 0.72684(9) 0.64978(6) 0.0545(5) Uani 1 1 d . . . . .
C34 C 0.5520(2) 0.33482(12) 0.68221(8) 0.0324(4) Uani 1 1 d . . . . .
O34 O 0.86135(18) 0.61718(11) 0.87451(6) 0.0528(4) Uani 1 1 d . . . . .
C35 C 0.59864(19) 0.40538(12) 0.69909(7) 0.0300(4) Uani 1 1 d . . . . .
H35 H 0.609629 0.413940 0.733875 0.036 Uiso 1 1 calc R U . . .
C36 C 0.63077(18) 0.46605(11) 0.66474(7) 0.0262(4) Uani 1 1 d . . . . .
C37 C 0.68493(17) 0.54002(11) 0.68109(7) 0.0254(4) Uani 1 1 d . . . . .
C38 C 0.70021(19) 0.59413(11) 0.64330(7) 0.0283(4) Uani 1 1 d . . . . .
C39 C 0.67708(19) 0.57522(11) 0.59308(7) 0.0287(4) Uani 1 1 d . . . . .
C40 C 0.7352(2) 0.65169(12) 0.57175(8) 0.0345(4) Uani 1 1 d . . . . .
C41 C 0.7576(2) 0.67166(12) 0.62859(8) 0.0354(5) Uani 1 1 d . . . . .
C42 C 0.6415(2) 0.70806(13) 0.54373(8) 0.0370(5) Uani 1 1 d . . . . .
H42A H 0.681643 0.761349 0.544137 0.044 Uiso 1 1 calc R U . . .
H42B H 0.636247 0.690943 0.508485 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5018(2) 0.71362(11) 0.56410(7) 0.0344(4) Uani 1 1 d . . . . .
C44 C 0.4664(3) 0.76904(13) 0.59993(8) 0.0469(6) Uani 1 1 d . . . . .
H44 H 0.531268 0.805051 0.612154 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3358(3) 0.77180(17) 0.61795(9) 0.0595(7) Uani 1 1 d . . . . .
H45 H 0.311859 0.810041 0.642234 0.071 Uiso 1 1 calc R U . . .
C46 C 0.2415(3) 0.71966(17) 0.60085(11) 0.0591(7) Uani 1 1 d . . . . .
H46 H 0.153002 0.721184 0.613644 0.071 Uiso 1 1 calc R U . . .
C47 C 0.2757(3) 0.66522(15) 0.56510(11) 0.0540(6) Uani 1 1 d . . . . .
H47 H 0.210410 0.629456 0.552940 0.065 Uiso 1 1 calc R U . . .
C48 C 0.4037(2) 0.66229(13) 0.54693(9) 0.0418(5) Uani 1 1 d . . . . .
H48 H 0.425828 0.624482 0.522135 0.050 Uiso 1 1 calc R U . . .
C49 C 0.8666(2) 0.64137(16) 0.54368(9) 0.0484(6) Uani 1 1 d . . . . .
H49A H 0.925169 0.605853 0.562429 0.073 Uiso 1 1 calc R U . . .
H49B H 0.910225 0.692692 0.539891 0.073 Uiso 1 1 calc R U . . .
H49C H 0.848681 0.618941 0.510661 0.073 Uiso 1 1 calc R U . . .
C50 C 0.4819(3) 0.29933(14) 0.52972(9) 0.0522(6) Uani 1 1 d . . . . .
H50A H 0.469350 0.301798 0.493493 0.078 Uiso 1 1 calc R U . . .
H50B H 0.396229 0.287704 0.545831 0.078 Uiso 1 1 calc R U . . .
H50C H 0.546340 0.257765 0.537768 0.078 Uiso 1 1 calc R U . . .
C51 C 0.5631(2) 0.27732(13) 0.76284(8) 0.0420(5) Uani 1 1 d . . . . .
H51A H 0.656465 0.294557 0.764713 0.063 Uiso 1 1 calc R U . . .
H51B H 0.553945 0.225788 0.778949 0.063 Uiso 1 1 calc R U . . .
H51C H 0.506003 0.315701 0.779898 0.063 Uiso 1 1 calc R U . . .
C52 C 0.72541(18) 0.55829(11) 0.73275(7) 0.0271(4) Uani 1 1 d . . . . .
C53 C 0.7981(2) 0.50560(12) 0.76259(7) 0.0323(4) Uani 1 1 d . . . . .
H53 H 0.816478 0.454113 0.750537 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8432(2) 0.52756(14) 0.80925(7) 0.0383(5) Uani 1 1 d . . . . .
H54 H 0.893647 0.491605 0.828830 0.046 Uiso 1 1 calc R U . . .
C55 C 0.8149(2) 0.60217(14) 0.82750(7) 0.0376(5) Uani 1 1 d . . . . .
C56 C 0.7452(2) 0.65549(13) 0.79865(8) 0.0380(5) Uani 1 1 d . . . . .
H56 H 0.726525 0.706782 0.810977 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7029(2) 0.63336(12) 0.75159(8) 0.0345(4) Uani 1 1 d . . . . .
H57 H 0.656993 0.670678 0.731503 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8254(3) 0.68975(18) 0.89657(9) 0.0612(7) Uani 1 1 d . . . . .
H58A H 0.864386 0.733114 0.877319 0.092 Uiso 1 1 calc R U . . .
H58B H 0.859109 0.691603 0.930880 0.092 Uiso 1 1 calc R U . . .
H58C H 0.727869 0.694856 0.896821 0.092 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
C1 N1 1.375(3) . ?
C1 C2 1.437(3) . ?
C1 C6 1.438(3) . ?
N1 C9 1.307(3) . ?
O1 C2 1.365(3) . ?
O1 C19 1.427(3) . ?
C2 C3 1.360(3) . ?
O2 C4 1.366(3) . ?
O2 C20 1.429(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
O3 C11 1.203(3) . ?
C4 C5 1.365(3) . ?
O4 C24 1.367(2) . ?
O4 C27 1.428(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(3) . ?
C6 C7 1.444(3) . ?
C7 C8 1.378(3) . ?
C7 C21 1.479(3) . ?
C8 C9 1.402(3) . ?
C8 C11 1.495(3) . ?
C9 C10 1.524(3) . ?
C10 C11 1.576(3) . ?
C10 C12 1.528(3) . ?
C10 C28 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(3) . ?
C21 C26 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 N31 1.380(2) . ?
C31 C32 1.428(3) . ?
C31 C36 1.436(3) . ?
N31 C39 1.307(2) . ?
O31 C32 1.363(2) . ?
O31 C50 1.425(3) . ?
C32 C33 1.365(3) . ?
O32 C34 1.366(2) . ?
O32 C51 1.431(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(3) . ?
O33 C41 1.201(2) . ?
C34 C35 1.363(3) . ?
O34 C55 1.367(2) . ?
O34 C58 1.413(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.419(3) . ?
C36 C37 1.436(3) . ?
C37 C38 1.376(3) . ?
C37 C52 1.476(3) . ?
C38 C39 1.403(3) . ?
C38 C41 1.489(3) . ?
C39 C40 1.533(3) . ?
C40 C41 1.577(3) . ?
C40 C42 1.536(3) . ?
C40 C49 1.524(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.503(3) . ?
C43 C44 1.391(3) . ?
C43 C48 1.391(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.403(3) . ?
C52 C57 1.389(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 C56 1.380(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N1 C1 C2 116.65(18) . . ?
N1 C1 C6 125.58(18) . . ?
C2 C1 C6 117.78(19) . . ?
C9 N1 C1 112.25(17) . . ?
C2 O1 C19 117.27(19) . . ?
O1 C2 C1 114.03(19) . . ?
C3 C2 C1 121.31(19) . . ?
C3 C2 O1 124.66(19) . . ?
C4 O2 C20 117.42(19) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
O2 C4 C3 113.06(19) . . ?
C5 C4 O2 125.6(2) . . ?
C5 C4 C3 121.3(2) . . ?
C24 O4 C27 116.48(16) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 118.83(19) . . ?
C5 C6 C1 119.29(18) . . ?
C5 C6 C7 121.87(18) . . ?
C6 C7 C21 125.73(19) . . ?
C8 C7 C6 113.47(17) . . ?
C8 C7 C21 120.80(18) . . ?
C7 C8 C9 122.31(19) . . ?
C7 C8 C11 147.16(18) . . ?
C9 C8 C11 90.41(17) . . ?
N1 C9 C8 127.6(2) . . ?
N1 C9 C10 136.32(18) . . ?
C8 C9 C10 96.11(17) . . ?
C9 C10 C11 83.15(15) . . ?
C9 C10 C12 117.14(17) . . ?
C9 C10 C28 115.37(19) . . ?
C12 C10 C11 116.10(17) . . ?
C28 C10 C11 111.67(17) . . ?
C28 C10 C12 110.89(19) . . ?
O3 C11 C8 137.26(19) . . ?
O3 C11 C10 132.44(19) . . ?
C8 C11 C10 90.29(15) . . ?
C10 C12 H12A 108.5 . . ?
C10 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C10 115.02(17) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C14 C13 C12 120.96(18) . . ?
C18 C13 C12 120.38(19) . . ?
C18 C13 C14 118.6(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C7 123.50(18) . . ?
C26 C21 C7 118.56(18) . . ?
C26 C21 C22 117.71(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.84(19) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.59(18) . . ?
C24 C23 H23 119.7 . . ?
O4 C24 C23 115.70(17) . . ?
O4 C24 C25 124.79(18) . . ?
C25 C24 C23 119.52(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.55(19) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.78(19) . . ?
C25 C26 H26 119.1 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N31 C31 C32 117.03(16) . . ?
N31 C31 C36 125.01(17) . . ?
C32 C31 C36 117.95(17) . . ?
C39 N31 C31 112.69(16) . . ?
C32 O31 C50 116.99(16) . . ?
O31 C32 C31 114.64(16) . . ?
O31 C32 C33 124.22(18) . . ?
C33 C32 C31 121.14(17) . . ?
C34 O32 C51 116.19(16) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.97(18) . . ?
C34 C33 H33 120.0 . . ?
O32 C34 C33 113.69(17) . . ?
C35 C34 O32 124.91(18) . . ?
C35 C34 C33 121.40(18) . . ?
C55 O34 C58 117.5(2) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.01(18) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C37 119.08(16) . . ?
C35 C36 C31 119.44(17) . . ?
C35 C36 C37 121.47(17) . . ?
C36 C37 C52 125.01(16) . . ?
C38 C37 C36 113.63(16) . . ?
C38 C37 C52 121.34(17) . . ?
C37 C38 C39 122.36(17) . . ?
C37 C38 C41 145.87(18) . . ?
C39 C38 C41 90.68(16) . . ?
N31 C39 C38 126.93(17) . . ?
N31 C39 C40 136.83(17) . . ?
C38 C39 C40 95.82(16) . . ?
C39 C40 C41 82.85(14) . . ?
C39 C40 C42 118.57(17) . . ?
C42 C40 C41 115.16(18) . . ?
C49 C40 C39 114.45(18) . . ?
C49 C40 C41 112.30(18) . . ?
C49 C40 C42 110.88(17) . . ?
O33 C41 C38 136.24(19) . . ?
O33 C41 C40 133.06(19) . . ?
C38 C41 C40 90.64(15) . . ?
C40 C42 H42A 108.4 . . ?
C40 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C40 115.41(16) . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 C48 118.2(2) . . ?
C48 C43 C42 119.76(19) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(2) . . ?
C47 C48 H48 119.4 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O31 C50 H50A 109.5 . . ?
O31 C50 H50B 109.5 . . ?
O31 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O32 C51 H51A 109.5 . . ?
O32 C51 H51B 109.5 . . ?
O32 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C37 122.90(17) . . ?
C57 C52 C37 119.31(17) . . ?
C57 C52 C53 117.49(18) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.91(19) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.94(19) . . ?
C55 C54 H54 120.0 . . ?
O34 C55 C54 115.2(2) . . ?
O34 C55 C56 124.5(2) . . ?
C56 C55 C54 120.31(18) . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(2) . . ?
C57 C56 H56 120.4 . . ?
C52 C57 H57 119.0 . . ?
C56 C57 C52 122.10(19) . . ?
C56 C57 H57 119.0 . . ?
O34 C58 H58A 109.5 . . ?
O34 C58 H58B 109.5 . . ?
O34 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C1 N1 C9 C8 -1.0(3) . . . . ?
C1 N1 C9 C10 -178.7(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 C8 -1.1(3) . . . . ?
C1 C6 C7 C21 179.43(17) . . . . ?
N1 C1 C2 O1 -0.8(3) . . . . ?
N1 C1 C2 C3 179.25(18) . . . . ?
N1 C1 C6 C5 -178.58(18) . . . . ?
N1 C1 C6 C7 0.3(3) . . . . ?
N1 C9 C10 C11 176.5(2) . . . . ?
N1 C9 C10 C12 60.6(3) . . . . ?
N1 C9 C10 C28 -72.7(3) . . . . ?
O1 C2 C3 C4 -179.44(19) . . . . ?
C2 C1 N1 C9 -178.95(17) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 179.99(17) . . . . ?
C2 C3 C4 O2 178.64(19) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
O2 C4 C5 C6 -178.0(2) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C7 179.23(19) . . . . ?
O4 C24 C25 C26 -178.3(2) . . . . ?
C5 C6 C7 C8 177.80(18) . . . . ?
C5 C6 C7 C21 -1.7(3) . . . . ?
C6 C1 N1 C9 0.7(3) . . . . ?
C6 C1 C2 O1 179.56(17) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C11 175.2(3) . . . . ?
C6 C7 C21 C22 -43.2(3) . . . . ?
C6 C7 C21 C26 142.5(2) . . . . ?
C7 C8 C9 N1 0.2(3) . . . . ?
C7 C8 C9 C10 178.62(18) . . . . ?
C7 C8 C11 O3 3.9(5) . . . . ?
C7 C8 C11 C10 -176.8(3) . . . . ?
C7 C21 C22 C23 -174.18(18) . . . . ?
C7 C21 C26 C25 175.31(19) . . . . ?
C8 C7 C21 C22 137.4(2) . . . . ?
C8 C7 C21 C26 -37.0(3) . . . . ?
C8 C9 C10 C11 -1.64(15) . . . . ?
C8 C9 C10 C12 -117.51(19) . . . . ?
C8 C9 C10 C28 109.1(2) . . . . ?
C9 C8 C11 O3 179.1(3) . . . . ?
C9 C8 C11 C10 -1.65(15) . . . . ?
C9 C10 C11 O3 -179.2(2) . . . . ?
C9 C10 C11 C8 1.53(14) . . . . ?
C9 C10 C12 C13 44.6(2) . . . . ?
C10 C12 C13 C14 -93.5(2) . . . . ?
C10 C12 C13 C18 87.4(2) . . . . ?
C11 C8 C9 N1 -176.7(2) . . . . ?
C11 C8 C9 C10 1.71(16) . . . . ?
C11 C10 C12 C13 -51.3(2) . . . . ?
C12 C10 C11 O3 -62.3(3) . . . . ?
C12 C10 C11 C8 118.44(18) . . . . ?
C12 C13 C14 C15 -178.14(19) . . . . ?
C12 C13 C18 C17 178.2(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 O1 C2 C1 -178.64(17) . . . . ?
C19 O1 C2 C3 1.3(3) . . . . ?
C20 O2 C4 C3 -175.0(2) . . . . ?
C20 O2 C4 C5 5.0(3) . . . . ?
C21 C7 C8 C9 -179.62(18) . . . . ?
C21 C7 C8 C11 -5.3(4) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C22 C23 C24 O4 179.17(18) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C21 -1.4(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C27 O4 C24 C23 -176.44(19) . . . . ?
C27 O4 C24 C25 3.2(3) . . . . ?
C28 C10 C11 O3 66.2(3) . . . . ?
C28 C10 C11 C8 -113.1(2) . . . . ?
C28 C10 C12 C13 179.87(19) . . . . ?
C31 N31 C39 C38 1.6(3) . . . . ?
C31 N31 C39 C40 172.2(2) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?
C31 C36 C37 C38 3.7(2) . . . . ?
C31 C36 C37 C52 -174.61(17) . . . . ?
N31 C31 C32 O31 -2.4(2) . . . . ?
N31 C31 C32 C33 177.59(17) . . . . ?
N31 C31 C36 C35 -179.98(17) . . . . ?
N31 C31 C36 C37 1.1(3) . . . . ?
N31 C39 C40 C41 -173.4(2) . . . . ?
N31 C39 C40 C42 71.8(3) . . . . ?
N31 C39 C40 C49 -62.1(3) . . . . ?
O31 C32 C33 C34 -178.54(19) . . . . ?
C32 C31 N31 C39 177.72(16) . . . . ?
C32 C31 C36 C35 -1.5(3) . . . . ?
C32 C31 C36 C37 179.63(16) . . . . ?
C32 C33 C34 O32 -179.50(18) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
O32 C34 C35 C36 176.97(18) . . . . ?
C33 C34 C35 C36 -3.1(3) . . . . ?
C34 C35 C36 C31 3.6(3) . . . . ?
C34 C35 C36 C37 -177.59(18) . . . . ?
O34 C55 C56 C57 -179.8(2) . . . . ?
C35 C36 C37 C38 -175.14(17) . . . . ?
C35 C36 C37 C52 6.5(3) . . . . ?
C36 C31 N31 C39 -3.8(3) . . . . ?
C36 C31 C32 O31 179.02(16) . . . . ?
C36 C31 C32 C33 -1.0(3) . . . . ?
C36 C37 C38 C39 -5.9(3) . . . . ?
C36 C37 C38 C41 -169.7(3) . . . . ?
C36 C37 C52 C53 43.4(3) . . . . ?
C36 C37 C52 C57 -143.09(19) . . . . ?
C37 C38 C39 N31 3.5(3) . . . . ?
C37 C38 C39 C40 -170.04(18) . . . . ?
C37 C38 C41 O33 -11.8(5) . . . . ?
C37 C38 C41 C40 165.4(3) . . . . ?
C37 C52 C53 C54 174.67(18) . . . . ?
C37 C52 C57 C56 -176.29(19) . . . . ?
C38 C37 C52 C53 -134.8(2) . . . . ?
C38 C37 C52 C57 38.7(3) . . . . ?
C38 C39 C40 C41 -0.88(16) . . . . ?
C38 C39 C40 C42 -115.69(19) . . . . ?
C38 C39 C40 C49 110.41(19) . . . . ?
C39 C38 C41 O33 -178.1(3) . . . . ?
C39 C38 C41 C40 -0.90(16) . . . . ?
C39 C40 C41 O33 178.2(3) . . . . ?
C39 C40 C41 C38 0.83(15) . . . . ?
C39 C40 C42 C43 36.2(3) . . . . ?
C40 C42 C43 C44 90.9(2) . . . . ?
C40 C42 C43 C48 -89.2(2) . . . . ?
C41 C38 C39 N31 174.5(2) . . . . ?
C41 C38 C39 C40 0.93(16) . . . . ?
C41 C40 C42 C43 -59.5(2) . . . . ?
C42 C40 C41 O33 -63.6(3) . . . . ?
C42 C40 C41 C38 119.09(18) . . . . ?
C42 C43 C44 C45 -179.7(2) . . . . ?
C42 C43 C48 C47 179.3(2) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C43 C48 C47 -0.8(3) . . . . ?
C44 C45 C46 C47 -1.1(4) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C46 C47 C48 C43 0.2(4) . . . . ?
C48 C43 C44 C45 0.4(3) . . . . ?
C49 C40 C41 O33 64.6(3) . . . . ?
C49 C40 C41 C38 -112.71(19) . . . . ?
C49 C40 C42 C43 171.61(19) . . . . ?
C50 O31 C32 C31 178.10(19) . . . . ?
C50 O31 C32 C33 -1.8(3) . . . . ?
C51 O32 C34 C33 171.52(18) . . . . ?
C51 O32 C34 C35 -8.6(3) . . . . ?
C52 C37 C38 C39 172.47(17) . . . . ?
C52 C37 C38 C41 8.7(4) . . . . ?
C52 C53 C54 C55 1.1(3) . . . . ?
C53 C52 C57 C56 -2.5(3) . . . . ?
C53 C54 C55 O34 178.43(19) . . . . ?
C53 C54 C55 C56 -2.0(3) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C55 C56 C57 C52 1.6(3) . . . . ?
C57 C52 C53 C54 1.1(3) . . . . ?
C58 O34 C55 C54 -174.7(2) . . . . ?
C58 O34 C55 C56 5.7(3) . . . . ?

_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 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.654
