# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_10633-2
_database_code_depnum_ccdc_archive 'CCDC 2195983'
loop_
_audit_author_name
_audit_author_address
'Tianzhi Yu'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_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         'C40 H31 N O4'
_chemical_formula_sum            'C40 H31 N O4'
_chemical_formula_weight         589.66
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7991(8)
_cell_length_b                   16.2884(9)
_cell_length_c                   16.7129(11)
_cell_angle_alpha                78.317(5)
_cell_angle_beta                 72.954(6)
_cell_angle_gamma                67.296(5)
_cell_volume                     3057.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2240
_cell_measurement_theta_min      2.9450
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         2.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.11  38.00 -30.00   99
  2  ω    -61.00  32.00   1.00    1.00    --  -41.11  57.00-180.00   93
  3  ω     25.00  52.00   1.00    1.00    --   41.11-125.00-120.00   27
  4  ω     58.00  92.00   1.00    1.00    --   41.11-125.00 -30.00   34
  5  ω     88.00 121.00   1.00    2.00    --  106.95-125.00-120.00   33
  6  ω     37.00 116.00   1.00    2.00    --  106.95-125.00  30.00   79
  7  ω     79.00 139.00   1.00    2.00    --  106.95 -77.00  90.00   60
  8  ω     73.00 115.00   1.00    2.00    --  106.95-125.00  90.00   42
  9  ω     54.00 135.00   1.00    2.00    --  106.95 -61.00 150.00   81
 10  ω     86.00 160.00   1.00    2.00    --  106.95  61.00 120.00   74
 11  ω    118.00 166.00   1.00    2.00    --  106.95 125.00  30.00   48
 12  ω    108.00 153.00   1.00    2.00    --  106.95 125.00 150.00   45
 13  ω     94.00 177.00   1.00    2.00    --  106.95 125.00  60.00   83
 14  ω     79.00 173.00   1.00    2.00    --  106.95  30.00-120.00   94
 15  ω    109.00 169.00   1.00    2.00    --  106.95 125.00-180.00   60
 16  ω     36.00  98.00   1.00    2.00    --  106.95 -61.00  60.00   62
 17  ω     78.00 172.00   1.00    2.00    --  106.95  77.00 150.00   94
 18  ω   -108.00 -15.00   1.00    1.00    --  -41.11 -57.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1070313000
_diffrn_orient_matrix_UB_12      -0.0237485000
_diffrn_orient_matrix_UB_13      0.0532626000
_diffrn_orient_matrix_UB_21      0.0148110000
_diffrn_orient_matrix_UB_22      0.0252799000
_diffrn_orient_matrix_UB_23      0.0789469000
_diffrn_orient_matrix_UB_31      -0.0798162000
_diffrn_orient_matrix_UB_32      0.0970425000
_diffrn_orient_matrix_UB_33      -0.0179585000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9726
_reflns_number_total             11987
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.327
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         11987
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.057
_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)+(0.0835P)²+0.5286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C012-H012
 0.8 with sigma of 0.01
 C43-H43
 0.85 with sigma of 0.01
 C12-H12
 0.85 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C38(H38A,H38B), C77(H77A,H77B), C79(H79A,H79B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C012(H012), C13(H13), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C42(H42), C46(H46), C53(H53),
 C54(H54), C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C78(H78A,H78B,H78C), C80(H80A,H80B,
 H80C)
;
_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
O1 O 0.37896(12) 0.14532(9) 0.33069(8) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.56001(15) 0.12387(13) 0.26163(10) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.72067(12) 0.09780(10) 0.35127(9) 0.0365(3) Uani 1 1 d . . . . .
O4 O 0.66562(11) 0.08739(9) 0.48897(9) 0.0284(3) Uani 1 1 d . . . . .
N1 N -0.00444(15) 0.14583(11) 0.45230(12) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.12822(16) 0.11505(12) 0.54125(12) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.072621 0.104436 0.588221 0.033 Uiso 1 1 calc R U . . .
C2 C 0.10183(16) 0.13714(11) 0.46107(13) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.19102(17) 0.14712(12) 0.39125(12) 0.0279(4) Uani 1 1 d . . . . .
H3 H 0.178699 0.159145 0.337282 0.034 Uiso 1 1 calc R U . . .
C4 C 0.29676(16) 0.13900(11) 0.40316(12) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.32150(15) 0.12454(11) 0.48264(12) 0.0235(3) Uani 1 1 d . . . . .
C6 C 0.43412(15) 0.12075(10) 0.48612(12) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.51978(16) 0.11709(12) 0.41183(12) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.49400(17) 0.12703(13) 0.33000(12) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.63981(16) 0.10197(12) 0.41115(12) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.58100(15) 0.10031(11) 0.56253(12) 0.0240(3) Uani 1 1 d . . . . .
C11 C 0.46386(15) 0.12085(11) 0.56429(12) 0.0231(3) Uani 1 1 d . . . . .
C12 C 0.38462(16) 0.14380(12) 0.64175(13) 0.0273(4) Uani 1 1 d D . . . .
C012 C 0.23315(16) 0.10901(12) 0.55107(12) 0.0263(4) Uani 1 1 d D . . . .
H012 H 0.247010 0.094147 0.604673 0.032 Uiso 1 1 calc DR U . . .
C13 C 0.42075(16) 0.14252(12) 0.71200(12) 0.0271(4) Uani 1 1 d . . . . .
H13 H 0.365657 0.158393 0.762055 0.032 Uiso 1 1 calc R U . . .
C14 C 0.53938(16) 0.11764(11) 0.70912(12) 0.0253(4) Uani 1 1 d . . . . .
C15 C 0.61940(15) 0.09367(11) 0.63393(12) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.698864 0.073132 0.631231 0.031 Uiso 1 1 calc R U . . .
C16 C 0.57707(16) 0.12107(12) 0.78458(12) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.66118(16) 0.03609(12) 0.81527(12) 0.0271(4) Uani 1 1 d . . . . .
C18 C 0.75263(17) 0.03335(14) 0.84714(13) 0.0326(4) Uani 1 1 d . . . . .
H18 H 0.763909 0.086234 0.847934 0.039 Uiso 1 1 calc R U . . .
C19 C 0.82622(19) -0.04703(15) 0.87738(14) 0.0394(5) Uani 1 1 d . . . . .
H19 H 0.886100 -0.047640 0.898575 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8113(2) -0.12648(14) 0.87629(14) 0.0412(5) Uani 1 1 d . . . . .
H20 H 0.860112 -0.180287 0.897422 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7226(2) -0.12526(13) 0.84333(14) 0.0388(5) Uani 1 1 d . . . . .
H21 H 0.712577 -0.178469 0.841750 0.047 Uiso 1 1 calc R U . . .
C22 C 0.64907(18) -0.04471(13) 0.81283(13) 0.0314(4) Uani 1 1 d . . . . .
H22 H 0.590616 -0.044641 0.790344 0.038 Uiso 1 1 calc R U . . .
C23 C 0.53212(16) 0.19804(12) 0.82187(13) 0.0285(4) Uani 1 1 d . . . . .
C24 C 0.55489(16) 0.20298(12) 0.90295(13) 0.0281(4) Uani 1 1 d . . . . .
C25 C 0.53004(17) 0.14649(13) 0.97439(14) 0.0334(4) Uani 1 1 d . . . . .
H25 H 0.494423 0.106942 0.972728 0.040 Uiso 1 1 calc R U . . .
C26 C 0.55773(19) 0.14834(16) 1.04833(14) 0.0407(5) Uani 1 1 d . . . . .
H26 H 0.539706 0.110719 1.095891 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6118(2) 0.20584(17) 1.05120(16) 0.0453(6) Uani 1 1 d . . . . .
H27 H 0.633082 0.205450 1.099975 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6343(2) 0.26364(17) 0.98200(17) 0.0464(6) Uani 1 1 d . . . . .
H28 H 0.669516 0.303132 0.984541 0.056 Uiso 1 1 calc R U . . .
C29 C 0.60491(19) 0.26396(14) 0.90758(15) 0.0362(4) Uani 1 1 d . . . . .
H29 H 0.618584 0.304513 0.861468 0.043 Uiso 1 1 calc R U . . .
C30 C 0.45702(19) 0.28347(13) 0.78290(14) 0.0342(4) Uani 1 1 d . . . . .
C31 C 0.3473(2) 0.32995(15) 0.82916(19) 0.0480(6) Uani 1 1 d . . . . .
H31 H 0.322421 0.310367 0.885281 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2739(3) 0.40644(18) 0.7912(3) 0.0691(10) Uani 1 1 d . . . . .
H32 H 0.200074 0.437027 0.822270 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3100(3) 0.43689(17) 0.7084(3) 0.0746(12) Uani 1 1 d . . . . .
H33 H 0.260304 0.487074 0.683264 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4195(3) 0.39252(16) 0.6636(2) 0.0660(10) Uani 1 1 d . . . . .
H34 H 0.444746 0.413509 0.607964 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4936(3) 0.31657(14) 0.69998(16) 0.0456(6) Uani 1 1 d . . . . .
H35 H 0.568149 0.287573 0.668820 0.055 Uiso 1 1 calc R U . . .
C36 C -0.03298(18) 0.16835(14) 0.37012(14) 0.0360(5) Uani 1 1 d . . . . .
H36A H 0.007825 0.207175 0.335132 0.043 Uiso 1 1 calc R U . . .
H36B H -0.115987 0.201171 0.377583 0.043 Uiso 1 1 calc R U . . .
C37 C -0.0007(2) 0.08650(15) 0.32517(15) 0.0405(5) Uani 1 1 d . . . . .
H37A H -0.014827 0.105196 0.269859 0.061 Uiso 1 1 calc R U . . .
H37B H -0.047128 0.051023 0.356452 0.061 Uiso 1 1 calc R U . . .
H37C H 0.080373 0.051591 0.320795 0.061 Uiso 1 1 calc R U . . .
C38 C -0.09091(17) 0.12344(13) 0.52361(14) 0.0341(4) Uani 1 1 d . . . . .
H38A H -0.051476 0.070078 0.556378 0.041 Uiso 1 1 calc R U . . .
H38B H -0.144750 0.109878 0.502439 0.041 Uiso 1 1 calc R U . . .
C39 C -0.1596(2) 0.19782(15) 0.58066(18) 0.0461(6) Uani 1 1 d . . . . .
H39A H -0.207668 0.248093 0.550917 0.069 Uiso 1 1 calc R U . . .
H39B H -0.106644 0.215604 0.597625 0.069 Uiso 1 1 calc R U . . .
H39C H -0.207991 0.176791 0.629530 0.069 Uiso 1 1 calc R U . . .
O5 O 0.10419(12) 0.36708(9) 0.33835(8) 0.0285(3) Uani 1 1 d . . . . .
O6 O -0.07578(13) 0.39270(11) 0.33594(9) 0.0387(3) Uani 1 1 d . . . . .
O7 O -0.24259(13) 0.41750(10) 0.48661(9) 0.0353(3) Uani 1 1 d . . . . .
O8 O -0.18733(11) 0.41190(8) 0.60105(8) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.48425(15) 0.36855(12) 0.30533(11) 0.0330(4) Uani 1 1 d . . . . .
C41 C 0.37842(17) 0.37146(12) 0.35465(12) 0.0280(4) Uani 1 1 d . . . . .
C42 C 0.34945(17) 0.38481(12) 0.44117(12) 0.0291(4) Uani 1 1 d . . . . .
H42 H 0.403432 0.392651 0.463161 0.035 Uiso 1 1 calc R U . . .
C43 C 0.24429(17) 0.38632(12) 0.49229(12) 0.0265(4) Uani 1 1 d D . . . .
C44 C 0.15822(16) 0.37469(11) 0.46282(11) 0.0245(4) Uani 1 1 d . . . . .
C45 C 0.18550(16) 0.36838(11) 0.37617(12) 0.0255(4) Uani 1 1 d . . . . .
C46 C 0.29165(17) 0.36462(12) 0.32315(12) 0.0289(4) Uani 1 1 d . . . . .
H46 H 0.306210 0.357570 0.266611 0.035 Uiso 1 1 calc R U . . .
C47 C -0.01178(17) 0.38508(12) 0.37954(12) 0.0271(4) Uani 1 1 d . . . . .
C48 C -0.04010(16) 0.38780(11) 0.47019(11) 0.0247(4) Uani 1 1 d . . . . .
C49 C -0.16138(16) 0.40508(11) 0.51543(12) 0.0258(4) Uani 1 1 d . . . . .
C50 C -0.10226(15) 0.38844(11) 0.64439(12) 0.0238(4) Uani 1 1 d . . . . .
C51 C 0.01557(15) 0.36599(11) 0.60280(11) 0.0232(3) Uani 1 1 d . . . . .
C52 C 0.04549(16) 0.37617(11) 0.51127(11) 0.0235(3) Uani 1 1 d . . . . .
C53 C 0.09628(16) 0.33128(12) 0.65384(12) 0.0264(4) Uani 1 1 d . . . . .
H53 H 0.175601 0.310482 0.628559 0.032 Uiso 1 1 calc R U . . .
C54 C 0.06082(16) 0.32740(12) 0.73977(12) 0.0263(4) Uani 1 1 d . . . . .
H54 H 0.116204 0.304098 0.771767 0.032 Uiso 1 1 calc R U . . .
C55 C -0.13939(16) 0.38769(11) 0.73110(12) 0.0255(4) Uani 1 1 d . . . . .
H55 H -0.218688 0.406936 0.756593 0.031 Uiso 1 1 calc R U . . .
C56 C -0.05808(16) 0.35816(11) 0.78009(11) 0.0243(4) Uani 1 1 d . . . . .
C57 C -0.09345(15) 0.36017(11) 0.87325(11) 0.0244(4) Uani 1 1 d . . . . .
C58 C -0.16488(16) 0.45161(11) 0.90100(11) 0.0252(4) Uani 1 1 d . . . . .
C59 C -0.25894(17) 0.46772(12) 0.97094(12) 0.0295(4) Uani 1 1 d . . . . .
H59 H -0.279035 0.420000 1.003272 0.035 Uiso 1 1 calc R U . . .
C60 C -0.32291(18) 0.55368(14) 0.99301(13) 0.0354(4) Uani 1 1 d . . . . .
H60 H -0.385311 0.563170 1.040017 0.042 Uiso 1 1 calc R U . . .
C61 C -0.29459(19) 0.62586(13) 0.94549(14) 0.0362(5) Uani 1 1 d . . . . .
H61 H -0.338068 0.683644 0.960170 0.043 Uiso 1 1 calc R U . . .
C62 C -0.2013(2) 0.61105(13) 0.87625(13) 0.0349(4) Uani 1 1 d . . . . .
H62 H -0.181169 0.658988 0.844544 0.042 Uiso 1 1 calc R U . . .
C63 C -0.13745(17) 0.52495(12) 0.85370(12) 0.0290(4) Uani 1 1 d . . . . .
H63 H -0.075461 0.515904 0.806423 0.035 Uiso 1 1 calc R U . . .
C64 C -0.05526(15) 0.28531(11) 0.92518(11) 0.0243(4) Uani 1 1 d . . . . .
C65 C 0.01024(17) 0.19614(12) 0.89247(12) 0.0285(4) Uani 1 1 d . . . . .
C66 C 0.1183(2) 0.14426(14) 0.91054(14) 0.0392(5) Uani 1 1 d . . . . .
H66 H 0.145783 0.163289 0.946512 0.047 Uiso 1 1 calc R U . . .
C67 C 0.1848(2) 0.06428(16) 0.87489(18) 0.0539(7) Uani 1 1 d . . . . .
H67 H 0.257089 0.030663 0.886588 0.065 Uiso 1 1 calc R U . . .
C68 C 0.1444(3) 0.03427(15) 0.82211(18) 0.0553(7) Uani 1 1 d . . . . .
H68 H 0.190073 -0.018465 0.797373 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0355(2) 0.08347(15) 0.80649(16) 0.0479(6) Uani 1 1 d . . . . .
H69 H 0.006987 0.062951 0.772342 0.058 Uiso 1 1 calc R U . . .
C70 C -0.0310(2) 0.16336(14) 0.84176(14) 0.0361(4) Uani 1 1 d . . . . .
H70 H -0.104373 0.195576 0.831402 0.043 Uiso 1 1 calc R U . . .
C71 C -0.07387(15) 0.28779(11) 1.01718(11) 0.0247(4) Uani 1 1 d . . . . .
C72 C -0.04544(17) 0.34870(12) 1.04744(12) 0.0290(4) Uani 1 1 d . . . . .
H72 H -0.009343 0.385805 1.009850 0.035 Uiso 1 1 calc R U . . .
C73 C -0.07102(18) 0.35390(13) 1.13359(13) 0.0336(4) Uani 1 1 d . . . . .
H73 H -0.051881 0.394467 1.153264 0.040 Uiso 1 1 calc R U . . .
C74 C -0.12454(17) 0.29928(14) 1.18987(13) 0.0349(4) Uani 1 1 d . . . . .
H74 H -0.144163 0.304574 1.247221 0.042 Uiso 1 1 calc R U . . .
C75 C -0.14915(17) 0.23617(14) 1.16066(13) 0.0334(4) Uani 1 1 d . . . . .
H75 H -0.183540 0.198273 1.198646 0.040 Uiso 1 1 calc R U . . .
C76 C -0.12248(16) 0.22970(12) 1.07501(12) 0.0282(4) Uani 1 1 d . . . . .
H76 H -0.137109 0.186291 1.055952 0.034 Uiso 1 1 calc R U . . .
C77 C 0.56383(19) 0.39380(14) 0.33491(14) 0.0360(4) Uani 1 1 d . . . . .
H77A H 0.518437 0.443002 0.369264 0.043 Uiso 1 1 calc R U . . .
H77B H 0.614456 0.414826 0.286644 0.043 Uiso 1 1 calc R U . . .
C78 C 0.6387(2) 0.31777(15) 0.38580(16) 0.0422(5) Uani 1 1 d . . . . .
H78A H 0.682869 0.268274 0.352674 0.063 Uiso 1 1 calc R U . . .
H78B H 0.589475 0.299247 0.435784 0.063 Uiso 1 1 calc R U . . .
H78C H 0.690971 0.337766 0.401093 0.063 Uiso 1 1 calc R U . . .
C79 C 0.51670(18) 0.35525(15) 0.21602(14) 0.0382(5) Uani 1 1 d . . . . .
H79A H 0.480758 0.315692 0.208277 0.046 Uiso 1 1 calc R U . . .
H79B H 0.600574 0.326264 0.198799 0.046 Uiso 1 1 calc R U . . .
C80 C 0.4800(2) 0.44187(19) 0.16028(16) 0.0533(6) Uani 1 1 d . . . . .
H80A H 0.508812 0.430013 0.102368 0.080 Uiso 1 1 calc R U . . .
H80B H 0.511545 0.482695 0.170073 0.080 Uiso 1 1 calc R U . . .
H80C H 0.396478 0.467822 0.173061 0.080 Uiso 1 1 calc R U . . .
H43 H 0.226(2) 0.4011(16) 0.5432(8) 0.038(7) Uiso 1 1 d D . . . .
H12 H 0.3101(10) 0.1613(17) 0.6464(17) 0.042(7) Uiso 1 1 d 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
O1 C4 1.368(2) . ?
O1 C8 1.382(2) . ?
O2 C8 1.203(3) . ?
O3 C9 1.201(2) . ?
O4 C9 1.387(2) . ?
O4 C10 1.370(2) . ?
N1 C2 1.361(3) . ?
N1 C36 1.463(3) . ?
N1 C38 1.463(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.420(3) . ?
C1 C012 1.364(3) . ?
C2 C3 1.406(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.437(2) . ?
C5 C012 1.413(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.464(3) . ?
C7 C8 1.463(3) . ?
C7 C9 1.456(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.867(10) . ?
C012 H012 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.401(3) . ?
C14 C15 1.384(3) . ?
C14 C16 1.494(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.491(2) . ?
C16 C23 1.357(3) . ?
C17 C18 1.404(3) . ?
C17 C22 1.393(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.490(3) . ?
C23 C30 1.501(3) . ?
C24 C25 1.390(3) . ?
C24 C29 1.398(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(3) . ?
C30 C35 1.394(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.520(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.518(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O5 C45 1.375(2) . ?
O5 C47 1.382(2) . ?
O6 C47 1.205(2) . ?
O7 C49 1.202(2) . ?
O8 C49 1.388(2) . ?
O8 C50 1.373(2) . ?
N2 C41 1.352(3) . ?
N2 C77 1.467(3) . ?
N2 C79 1.465(3) . ?
C41 C42 1.423(3) . ?
C41 C46 1.409(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(3) . ?
C43 C44 1.417(3) . ?
C43 H43 0.871(10) . ?
C44 C45 1.402(3) . ?
C44 C52 1.426(3) . ?
C45 C46 1.374(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.457(3) . ?
C48 C49 1.456(3) . ?
C48 C52 1.391(3) . ?
C50 C51 1.398(3) . ?
C50 C55 1.385(3) . ?
C51 C52 1.455(3) . ?
C51 C53 1.409(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(3) . ?
C54 H54 0.9300 . ?
C54 C56 1.403(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(3) . ?
C56 C57 1.492(2) . ?
C57 C58 1.500(2) . ?
C57 C64 1.356(2) . ?
C58 C59 1.393(3) . ?
C58 C63 1.398(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.379(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.491(2) . ?
C64 C71 1.492(3) . ?
C65 C66 1.399(3) . ?
C65 C70 1.395(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.392(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.385(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.401(3) . ?
C71 C76 1.396(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.393(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.378(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.392(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.387(3) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.520(3) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.514(3) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?

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 O1 C8 122.53(15) . . ?
C10 O4 C9 122.46(14) . . ?
C2 N1 C36 121.85(18) . . ?
C2 N1 C38 121.07(17) . . ?
C38 N1 C36 116.75(16) . . ?
C2 C1 H1 119.2 . . ?
C012 C1 H1 119.2 . . ?
C012 C1 C2 121.59(18) . . ?
N1 C2 C1 121.15(18) . . ?
N1 C2 C3 121.65(18) . . ?
C3 C2 C1 117.19(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.69(18) . . ?
C4 C3 H3 120.2 . . ?
O1 C4 C3 114.68(17) . . ?
O1 C4 C5 121.30(16) . . ?
C3 C4 C5 124.02(18) . . ?
C4 C5 C6 118.23(17) . . ?
C4 C5 C012 114.85(16) . . ?
C012 C5 C6 126.77(17) . . ?
C5 C6 C11 123.42(17) . . ?
C7 C6 C5 118.81(17) . . ?
C7 C6 C11 117.77(16) . . ?
C6 C7 C8 121.43(17) . . ?
C6 C7 C9 122.05(17) . . ?
C9 C7 C8 116.52(17) . . ?
O1 C8 C7 116.29(17) . . ?
O2 C8 O1 115.64(18) . . ?
O2 C8 C7 128.02(19) . . ?
O3 C9 O4 115.58(17) . . ?
O3 C9 C7 127.93(19) . . ?
O4 C9 C7 116.45(16) . . ?
O4 C10 C11 121.64(17) . . ?
O4 C10 C15 115.51(16) . . ?
C15 C10 C11 122.84(18) . . ?
C10 C11 C6 118.17(17) . . ?
C10 C11 C12 115.60(17) . . ?
C12 C11 C6 126.17(16) . . ?
C11 C12 H12 120.6(18) . . ?
C13 C12 C11 122.08(17) . . ?
C13 C12 H12 117.3(18) . . ?
C1 C012 C5 122.29(18) . . ?
C1 C012 H012 118.9 . . ?
C5 C012 H012 118.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.89(18) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C16 120.34(17) . . ?
C15 C14 C13 118.25(17) . . ?
C15 C14 C16 121.36(17) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.98(17) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C14 116.01(16) . . ?
C23 C16 C14 119.63(16) . . ?
C23 C16 C17 124.33(17) . . ?
C18 C17 C16 123.04(17) . . ?
C22 C17 C16 119.04(17) . . ?
C22 C17 C18 117.92(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.50(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C16 C23 C24 122.28(17) . . ?
C16 C23 C30 121.45(18) . . ?
C24 C23 C30 116.27(16) . . ?
C25 C24 C23 121.43(18) . . ?
C25 C24 C29 118.67(19) . . ?
C29 C24 C23 119.88(19) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.6(2) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C23 119.8(2) . . ?
C31 C30 C35 118.7(2) . . ?
C35 C30 C23 121.5(2) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
N1 C36 H36A 109.0 . . ?
N1 C36 H36B 109.0 . . ?
N1 C36 C37 112.95(16) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 H38A 108.9 . . ?
N1 C38 H38B 108.9 . . ?
N1 C38 C39 113.33(18) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 O5 C47 122.55(15) . . ?
C50 O8 C49 122.35(14) . . ?
C41 N2 C77 121.15(18) . . ?
C41 N2 C79 121.67(18) . . ?
C79 N2 C77 116.38(17) . . ?
N2 C41 C42 120.28(18) . . ?
N2 C41 C46 122.37(18) . . ?
C46 C41 C42 117.31(18) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.26(18) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 122.23(18) . . ?
C42 C43 H43 119.2(18) . . ?
C44 C43 H43 118.2(17) . . ?
C43 C44 C52 126.23(17) . . ?
C45 C44 C43 115.30(17) . . ?
C45 C44 C52 118.27(17) . . ?
O5 C45 C44 120.86(17) . . ?
C46 C45 O5 115.35(17) . . ?
C46 C45 C44 123.78(18) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.82(18) . . ?
C45 C46 H46 120.1 . . ?
O5 C47 C48 116.28(16) . . ?
O6 C47 O5 115.34(17) . . ?
O6 C47 C48 128.30(19) . . ?
C47 C48 C49 117.45(16) . . ?
C52 C48 C47 120.93(17) . . ?
C52 C48 C49 121.60(17) . . ?
O7 C49 O8 116.07(17) . . ?
O7 C49 C48 127.45(18) . . ?
O8 C49 C48 116.42(16) . . ?
O8 C50 C51 121.42(16) . . ?
O8 C50 C55 116.53(16) . . ?
C55 C50 C51 122.05(17) . . ?
C50 C51 C52 118.11(16) . . ?
C50 C51 C53 116.54(16) . . ?
C53 C51 C52 125.29(17) . . ?
C44 C52 C51 122.61(17) . . ?
C48 C52 C44 119.32(17) . . ?
C48 C52 C51 118.07(17) . . ?
C51 C53 H53 119.2 . . ?
C54 C53 C51 121.62(17) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C56 120.77(17) . . ?
C56 C54 H54 119.6 . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C56 120.06(17) . . ?
C56 C55 H55 120.0 . . ?
C54 C56 C57 119.36(16) . . ?
C55 C56 C54 118.48(17) . . ?
C55 C56 C57 122.15(16) . . ?
C56 C57 C58 113.90(15) . . ?
C64 C57 C56 120.88(16) . . ?
C64 C57 C58 125.06(17) . . ?
C59 C58 C57 123.37(17) . . ?
C59 C58 C63 117.96(17) . . ?
C63 C58 C57 118.66(17) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 120.95(18) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(2) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.35(18) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.31(19) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 120.98(19) . . ?
C62 C63 H63 119.5 . . ?
C57 C64 C65 121.36(17) . . ?
C57 C64 C71 122.12(16) . . ?
C65 C64 C71 116.51(15) . . ?
C66 C65 C64 119.59(19) . . ?
C70 C65 C64 122.06(18) . . ?
C70 C65 C66 118.32(19) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.3(2) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(2) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(2) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.1(2) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 C65 121.1(2) . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C64 121.35(17) . . ?
C76 C71 C64 119.93(17) . . ?
C76 C71 C72 118.71(18) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.24(19) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.84(19) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.11(19) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 119.7 . . ?
C75 C76 C71 120.56(19) . . ?
C75 C76 H76 119.7 . . ?
N2 C77 H77A 108.8 . . ?
N2 C77 H77B 108.8 . . ?
N2 C77 C78 113.58(18) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N2 C79 H79A 109.0 . . ?
N2 C79 H79B 109.0 . . ?
N2 C79 C80 112.86(19) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
O1 C4 C5 C6 2.9(2) . . . . ?
O1 C4 C5 C012 -172.88(15) . . . . ?
O4 C10 C11 C6 5.2(2) . . . . ?
O4 C10 C11 C12 -172.02(15) . . . . ?
O4 C10 C15 C14 171.06(15) . . . . ?
N1 C2 C3 C4 179.08(17) . . . . ?
C1 C2 C3 C4 -2.6(3) . . . . ?
C2 N1 C36 C37 88.4(2) . . . . ?
C2 N1 C38 C39 81.9(2) . . . . ?
C2 C1 C012 C5 0.2(3) . . . . ?
C2 C3 C4 O1 176.75(16) . . . . ?
C2 C3 C4 C5 -2.7(3) . . . . ?
C3 C4 C5 C6 -177.66(16) . . . . ?
C3 C4 C5 C012 6.5(3) . . . . ?
C4 O1 C8 O2 170.75(18) . . . . ?
C4 O1 C8 C7 -11.4(2) . . . . ?
C4 C5 C6 C7 -10.1(2) . . . . ?
C4 C5 C6 C11 169.62(15) . . . . ?
C4 C5 C012 C1 -5.2(3) . . . . ?
C5 C6 C7 C8 6.9(3) . . . . ?
C5 C6 C7 C9 -172.21(16) . . . . ?
C5 C6 C11 C10 168.28(15) . . . . ?
C5 C6 C11 C12 -14.8(3) . . . . ?
C6 C5 C012 C1 179.40(17) . . . . ?
C6 C7 C8 O1 3.6(3) . . . . ?
C6 C7 C8 O2 -178.8(2) . . . . ?
C6 C7 C9 O3 -179.75(19) . . . . ?
C6 C7 C9 O4 2.8(2) . . . . ?
C6 C11 C12 C13 -179.54(17) . . . . ?
C7 C6 C11 C10 -12.0(2) . . . . ?
C7 C6 C11 C12 164.97(17) . . . . ?
C8 O1 C4 C3 -171.18(16) . . . . ?
C8 O1 C4 C5 8.3(3) . . . . ?
C8 C7 C9 O3 1.1(3) . . . . ?
C8 C7 C9 O4 -176.38(15) . . . . ?
C9 O4 C10 C11 6.2(2) . . . . ?
C9 O4 C10 C15 -172.32(15) . . . . ?
C9 C7 C8 O1 -177.22(15) . . . . ?
C9 C7 C8 O2 0.4(3) . . . . ?
C10 O4 C9 O3 172.04(16) . . . . ?
C10 O4 C9 C7 -10.1(2) . . . . ?
C10 C11 C12 C13 -2.5(3) . . . . ?
C11 C6 C7 C8 -172.89(16) . . . . ?
C11 C6 C7 C9 8.0(2) . . . . ?
C11 C10 C15 C14 -7.4(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C16 176.82(17) . . . . ?
C012 C1 C2 N1 -177.85(17) . . . . ?
C012 C1 C2 C3 3.9(3) . . . . ?
C012 C5 C6 C7 165.09(17) . . . . ?
C012 C5 C6 C11 -15.1(3) . . . . ?
C13 C14 C15 C10 4.2(3) . . . . ?
C13 C14 C16 C17 124.31(19) . . . . ?
C13 C14 C16 C23 -53.9(3) . . . . ?
C14 C16 C17 C18 142.4(2) . . . . ?
C14 C16 C17 C22 -37.9(3) . . . . ?
C14 C16 C23 C24 172.51(17) . . . . ?
C14 C16 C23 C30 -8.0(3) . . . . ?
C15 C10 C11 C6 -176.34(15) . . . . ?
C15 C10 C11 C12 6.4(2) . . . . ?
C15 C14 C16 C17 -58.4(2) . . . . ?
C15 C14 C16 C23 123.3(2) . . . . ?
C16 C14 C15 C10 -173.10(16) . . . . ?
C16 C17 C18 C19 177.92(19) . . . . ?
C16 C17 C22 C21 -177.75(19) . . . . ?
C16 C23 C24 C25 -55.3(3) . . . . ?
C16 C23 C24 C29 123.1(2) . . . . ?
C16 C23 C30 C31 125.5(2) . . . . ?
C16 C23 C30 C35 -52.8(3) . . . . ?
C17 C16 C23 C24 -5.6(3) . . . . ?
C17 C16 C23 C30 173.94(19) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C17 C22 C21 2.0(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C22 C17 C18 C19 -1.8(3) . . . . ?
C23 C16 C17 C18 -39.5(3) . . . . ?
C23 C16 C17 C22 140.3(2) . . . . ?
C23 C24 C25 C26 176.36(18) . . . . ?
C23 C24 C29 C28 -175.13(19) . . . . ?
C23 C30 C31 C32 -175.7(2) . . . . ?
C23 C30 C35 C34 175.7(2) . . . . ?
C24 C23 C30 C31 -55.0(3) . . . . ?
C24 C23 C30 C35 126.7(2) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C24 C29 C28 3.3(3) . . . . ?
C25 C26 C27 C28 2.5(3) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C27 C28 C29 C24 -1.7(3) . . . . ?
C29 C24 C25 C26 -2.1(3) . . . . ?
C30 C23 C24 C25 125.1(2) . . . . ?
C30 C23 C24 C29 -56.5(3) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C30 C35 C34 -2.6(3) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C35 C30 C31 C32 2.6(3) . . . . ?
C36 N1 C2 C1 -179.84(18) . . . . ?
C36 N1 C2 C3 -1.6(3) . . . . ?
C36 N1 C38 C39 -104.6(2) . . . . ?
C38 N1 C2 C1 -6.6(3) . . . . ?
C38 N1 C2 C3 171.59(18) . . . . ?
C38 N1 C36 C37 -85.1(2) . . . . ?
O5 C45 C46 C41 175.86(15) . . . . ?
O5 C47 C48 C49 -178.95(14) . . . . ?
O5 C47 C48 C52 2.4(2) . . . . ?
O6 C47 C48 C49 -2.5(3) . . . . ?
O6 C47 C48 C52 178.85(18) . . . . ?
O8 C50 C51 C52 5.7(2) . . . . ?
O8 C50 C51 C53 -171.55(15) . . . . ?
O8 C50 C55 C56 175.14(15) . . . . ?
N2 C41 C42 C43 -178.78(17) . . . . ?
N2 C41 C46 C45 -179.72(17) . . . . ?
C41 N2 C77 C78 85.4(2) . . . . ?
C41 N2 C79 C80 86.8(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C41 C46 C45 -1.8(3) . . . . ?
C42 C43 C44 C45 -4.7(3) . . . . ?
C42 C43 C44 C52 -179.29(17) . . . . ?
C43 C44 C45 O5 -172.67(15) . . . . ?
C43 C44 C45 C46 6.2(3) . . . . ?
C43 C44 C52 C48 162.86(17) . . . . ?
C43 C44 C52 C51 -17.1(3) . . . . ?
C44 C45 C46 C41 -3.1(3) . . . . ?
C45 O5 C47 O6 171.00(16) . . . . ?
C45 O5 C47 C48 -12.1(2) . . . . ?
C45 C44 C52 C48 -11.6(2) . . . . ?
C45 C44 C52 C51 168.39(15) . . . . ?
C46 C41 C42 C43 3.3(3) . . . . ?
C47 O5 C45 C44 9.9(2) . . . . ?
C47 O5 C45 C46 -169.09(16) . . . . ?
C47 C48 C49 O7 0.1(3) . . . . ?
C47 C48 C49 O8 -176.81(14) . . . . ?
C47 C48 C52 C44 9.2(2) . . . . ?
C47 C48 C52 C51 -170.79(15) . . . . ?
C49 O8 C50 C51 7.5(2) . . . . ?
C49 O8 C50 C55 -172.13(15) . . . . ?
C49 C48 C52 C44 -169.36(16) . . . . ?
C49 C48 C52 C51 10.6(2) . . . . ?
C50 O8 C49 O7 171.55(16) . . . . ?
C50 O8 C49 C48 -11.2(2) . . . . ?
C50 C51 C52 C44 165.66(16) . . . . ?
C50 C51 C52 C48 -14.3(2) . . . . ?
C50 C51 C53 C54 -5.8(3) . . . . ?
C50 C55 C56 C54 -1.6(3) . . . . ?
C50 C55 C56 C57 176.98(16) . . . . ?
C51 C50 C55 C56 -4.4(3) . . . . ?
C51 C53 C54 C56 0.0(3) . . . . ?
C52 C44 C45 O5 2.4(2) . . . . ?
C52 C44 C45 C46 -178.69(16) . . . . ?
C52 C48 C49 O7 178.77(18) . . . . ?
C52 C48 C49 O8 1.8(2) . . . . ?
C52 C51 C53 C54 177.22(18) . . . . ?
C53 C51 C52 C44 -17.4(3) . . . . ?
C53 C51 C52 C48 162.66(17) . . . . ?
C53 C54 C56 C55 3.8(3) . . . . ?
C53 C54 C56 C57 -174.83(17) . . . . ?
C54 C56 C57 C58 120.20(18) . . . . ?
C54 C56 C57 C64 -55.5(3) . . . . ?
C55 C50 C51 C52 -174.75(16) . . . . ?
C55 C50 C51 C53 8.0(3) . . . . ?
C55 C56 C57 C58 -58.4(2) . . . . ?
C55 C56 C57 C64 125.9(2) . . . . ?
C56 C57 C58 C59 141.12(19) . . . . ?
C56 C57 C58 C63 -37.7(2) . . . . ?
C56 C57 C64 C65 -8.1(3) . . . . ?
C56 C57 C64 C71 170.52(16) . . . . ?
C57 C58 C59 C60 -179.07(19) . . . . ?
C57 C58 C63 C62 179.50(18) . . . . ?
C57 C64 C65 C66 126.7(2) . . . . ?
C57 C64 C65 C70 -51.2(3) . . . . ?
C57 C64 C71 C72 -49.7(3) . . . . ?
C57 C64 C71 C76 129.09(19) . . . . ?
C58 C57 C64 C65 176.79(17) . . . . ?
C58 C57 C64 C71 -4.6(3) . . . . ?
C58 C59 C60 C61 0.2(3) . . . . ?
C59 C58 C63 C62 0.6(3) . . . . ?
C59 C60 C61 C62 -0.5(3) . . . . ?
C60 C61 C62 C63 0.9(3) . . . . ?
C61 C62 C63 C58 -0.9(3) . . . . ?
C63 C58 C59 C60 -0.2(3) . . . . ?
C64 C57 C58 C59 -43.4(3) . . . . ?
C64 C57 C58 C63 137.7(2) . . . . ?
C64 C65 C66 C67 -174.8(2) . . . . ?
C64 C65 C70 C69 174.8(2) . . . . ?
C64 C71 C72 C73 175.57(16) . . . . ?
C64 C71 C76 C75 -174.68(16) . . . . ?
C65 C64 C71 C72 128.91(18) . . . . ?
C65 C64 C71 C76 -52.3(2) . . . . ?
C65 C66 C67 C68 -0.9(4) . . . . ?
C66 C65 C70 C69 -3.2(3) . . . . ?
C66 C67 C68 C69 -1.6(4) . . . . ?
C67 C68 C69 C70 1.7(4) . . . . ?
C68 C69 C70 C65 0.7(4) . . . . ?
C70 C65 C66 C67 3.3(3) . . . . ?
C71 C64 C65 C66 -51.9(3) . . . . ?
C71 C64 C65 C70 130.1(2) . . . . ?
C71 C72 C73 C74 0.0(3) . . . . ?
C72 C71 C76 C75 4.2(3) . . . . ?
C72 C73 C74 C75 2.5(3) . . . . ?
C73 C74 C75 C76 -1.6(3) . . . . ?
C74 C75 C76 C71 -1.8(3) . . . . ?
C76 C71 C72 C73 -3.3(3) . . . . ?
C77 N2 C41 C42 -10.4(3) . . . . ?
C77 N2 C41 C46 167.43(18) . . . . ?
C77 N2 C79 C80 -83.0(2) . . . . ?
C79 N2 C41 C42 -179.78(17) . . . . ?
C79 N2 C41 C46 -1.9(3) . . . . ?
C79 N2 C77 C78 -104.7(2) . . . . ?

_olex2_date_sample_data_collection 2021-12-29
_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.398
####################################################################### 
# 
# 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_1063
_database_code_depnum_ccdc_archive 'CCDC 2195984'
loop_
_audit_author_name
_audit_author_address
'Tianzhi Yu'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_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         'C38 H30 N2 O4, C4 H8 O'
_chemical_formula_sum            'C42 H38 N2 O5'
_chemical_formula_weight         650.74
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.2337(19)
_cell_length_b                   11.3595(8)
_cell_length_c                   32.423(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.879(9)
_cell_angle_gamma                90
_cell_volume                     6595.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5219
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      2.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  25.00   1.00    5.00    --  -11.43 -99.00-120.00   27
  2  ω      2.00  85.00   1.00    5.00    --   11.90  37.00-180.00   83
  3  ω    -16.00  85.00   1.00    5.00    --   11.90  57.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235869500
_diffrn_orient_matrix_UB_12      -0.0130826500
_diffrn_orient_matrix_UB_13      -0.0145221000
_diffrn_orient_matrix_UB_21      0.0313926500
_diffrn_orient_matrix_UB_22      0.0004842500
_diffrn_orient_matrix_UB_23      0.0165948000
_diffrn_orient_matrix_UB_31      -0.0049466000
_diffrn_orient_matrix_UB_32      -0.0609913000
_diffrn_orient_matrix_UB_33      0.0031291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4079
_reflns_number_total             5813
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.402
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+3.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1874
_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:
 C35(H35A,H35B), C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C1(H1), C16(H16), C4(H4), C22(H22), C18(H18), C19(H19),
 C21(H21), C3(H3), C28(H28), C30(H30), C34(H34), C32(H32), C31(H31), C27(H27),
 C24(H24), C33(H33), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C)
;
_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
O4 O 0.41525(10) 0.73578(14) 0.26198(5) 0.0310(4) Uani 1 1 d . . . . .
O1 O 0.20028(10) 0.54031(15) 0.18180(5) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.20029(10) 0.73234(16) 0.18377(6) 0.0402(5) Uani 1 1 d . . . . .
O3 O 0.32770(11) 0.84287(16) 0.22434(6) 0.0431(5) Uani 1 1 d . . . . .
N1 N 0.18779(12) 0.13259(18) 0.15285(7) 0.0324(5) Uani 1 1 d . . . . .
N2 N 0.80397(13) 0.58387(19) 0.45655(7) 0.0362(6) Uani 1 1 d . . . . .
C12 C 0.44123(14) 0.6316(2) 0.28037(7) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.30461(14) 0.4222(2) 0.21605(8) 0.0272(6) Uani 1 1 d . . . . .
C11 C 0.40477(14) 0.5253(2) 0.26972(7) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.53662(14) 0.5432(2) 0.33265(7) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.30756(14) 0.6352(2) 0.22354(7) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.33826(14) 0.5267(2) 0.23610(7) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.23482(14) 0.4331(2) 0.18893(8) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.23523(15) 0.6448(2) 0.19542(8) 0.0291(6) Uani 1 1 d . . . . .
O1S O 0.50690(18) 0.9133(2) 0.34875(8) 0.0810(9) Uani 1 1 d . . . . .
C15 C 0.49741(15) 0.4366(2) 0.32456(8) 0.0295(6) Uani 1 1 d . . . . .
H15 H 0.515184 0.369976 0.339943 0.035 Uiso 1 1 calc R U . . .
C13 C 0.50621(14) 0.6409(2) 0.31023(7) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.529655 0.713641 0.315252 0.032 Uiso 1 1 calc R U . . .
C1 C 0.19624(15) 0.3406(2) 0.16797(8) 0.0306(6) Uani 1 1 d . . . . .
H1 H 0.149809 0.353544 0.151012 0.037 Uiso 1 1 calc R U . . .
C9 C 0.34599(15) 0.7452(2) 0.23559(8) 0.0294(6) Uani 1 1 d . . . . .
C29 C 0.82927(15) 0.4896(2) 0.48440(8) 0.0327(7) Uani 1 1 d . . . . .
C23 C 0.84732(15) 0.6885(2) 0.45922(8) 0.0338(6) Uani 1 1 d . . . . .
C2 C 0.22618(15) 0.2270(2) 0.17191(8) 0.0293(6) Uani 1 1 d . . . . .
C16 C 0.43332(15) 0.4281(2) 0.29441(8) 0.0292(6) Uani 1 1 d . . . . .
H16 H 0.408396 0.356431 0.290320 0.035 Uiso 1 1 calc R U . . .
C4 C 0.33572(15) 0.3082(2) 0.21735(8) 0.0314(6) Uani 1 1 d . . . . .
H4 H 0.383386 0.296419 0.233026 0.038 Uiso 1 1 calc R U . . .
C17 C 0.60519(14) 0.5528(2) 0.36521(7) 0.0265(6) Uani 1 1 d . . . . .
C20 C 0.73779(14) 0.5727(2) 0.42615(7) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.64678(15) 0.4545(2) 0.38103(8) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.630583 0.380345 0.371106 0.036 Uiso 1 1 calc R U . . .
C18 C 0.63267(15) 0.6619(2) 0.38052(8) 0.0321(6) Uani 1 1 d . . . . .
H18 H 0.606723 0.729655 0.370430 0.039 Uiso 1 1 calc R U . . .
C35 C 0.21842(16) 0.0133(2) 0.15841(8) 0.0361(7) Uani 1 1 d . . . . .
H35A H 0.177322 -0.042262 0.154733 0.043 Uiso 1 1 calc R U . . .
H35B H 0.245753 0.005338 0.186984 0.043 Uiso 1 1 calc R U . . .
C19 C 0.69781(15) 0.6724(2) 0.41048(8) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.714731 0.746487 0.420081 0.038 Uiso 1 1 calc R U . . .
C21 C 0.71141(15) 0.4636(2) 0.41104(8) 0.0324(6) Uani 1 1 d . . . . .
H21 H 0.737369 0.395854 0.421158 0.039 Uiso 1 1 calc R U . . .
C3 C 0.29916(15) 0.2150(2) 0.19671(8) 0.0330(6) Uani 1 1 d . . . . .
H3 H 0.322263 0.141634 0.198804 0.040 Uiso 1 1 calc R U . . .
C37 C 0.11646(15) 0.1493(2) 0.12404(8) 0.0350(7) Uani 1 1 d . . . . .
H37A H 0.087218 0.206842 0.136011 0.042 Uiso 1 1 calc R U . . .
H37B H 0.089159 0.075510 0.121579 0.042 Uiso 1 1 calc R U . . .
C28 C 0.86867(16) 0.7354(2) 0.42381(9) 0.0392(7) Uani 1 1 d . . . . .
H28 H 0.854395 0.698801 0.397878 0.047 Uiso 1 1 calc R U . . .
C30 C 0.90226(16) 0.4501(3) 0.48823(8) 0.0387(7) Uani 1 1 d . . . . .
H30 H 0.934328 0.486165 0.472940 0.046 Uiso 1 1 calc R U . . .
C34 C 0.78265(17) 0.4365(3) 0.50776(9) 0.0409(7) Uani 1 1 d . . . . .
H34 H 0.734025 0.463580 0.506032 0.049 Uiso 1 1 calc R U . . .
C32 C 0.88039(17) 0.3022(3) 0.53716(9) 0.0425(8) Uani 1 1 d . . . . .
H32 H 0.896999 0.238431 0.554396 0.051 Uiso 1 1 calc R U . . .
C31 C 0.92742(17) 0.3573(3) 0.51468(9) 0.0442(8) Uani 1 1 d . . . . .
H31 H 0.976565 0.331908 0.517327 0.053 Uiso 1 1 calc R U . . .
C27 C 0.91134(17) 0.8370(3) 0.42725(10) 0.0488(8) Uani 1 1 d . . . . .
H27 H 0.926196 0.867970 0.403573 0.059 Uiso 1 1 calc R U . . .
C38 C 0.12399(18) 0.1896(3) 0.08073(9) 0.0471(8) Uani 1 1 d . . . . .
H38A H 0.075239 0.200585 0.063850 0.071 Uiso 1 1 calc R U . . .
H38B H 0.150600 0.131213 0.067986 0.071 Uiso 1 1 calc R U . . .
H38C H 0.150911 0.262627 0.082783 0.071 Uiso 1 1 calc R U . . .
C24 C 0.86889(16) 0.7441(3) 0.49755(9) 0.0427(7) Uani 1 1 d . . . . .
H24 H 0.855060 0.712697 0.521444 0.051 Uiso 1 1 calc R U . . .
C36 C 0.26956(18) -0.0191(3) 0.12870(9) 0.0458(8) Uani 1 1 d . . . . .
H36A H 0.241997 -0.018166 0.100377 0.069 Uiso 1 1 calc R U . . .
H36B H 0.289531 -0.096408 0.135375 0.069 Uiso 1 1 calc R U . . .
H36C H 0.309723 0.036741 0.131414 0.069 Uiso 1 1 calc R U . . .
C33 C 0.80846(19) 0.3429(3) 0.53374(9) 0.0477(8) Uani 1 1 d . . . . .
H33 H 0.776618 0.306884 0.549182 0.057 Uiso 1 1 calc R U . . .
C25 C 0.91083(19) 0.8460(3) 0.50052(11) 0.0554(9) Uani 1 1 d . . . . .
H25 H 0.924852 0.883470 0.526312 0.066 Uiso 1 1 calc R U . . .
C26 C 0.93186(18) 0.8922(3) 0.46520(12) 0.0557(9) Uani 1 1 d . . . . .
H26 H 0.960017 0.960939 0.467158 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4922(2) 1.0984(3) 0.31624(14) 0.0712(11) Uani 1 1 d . . . . .
H40A H 0.521229 1.146369 0.300495 0.085 Uiso 1 1 calc R U . . .
H40B H 0.439729 1.117876 0.307473 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5051(3) 0.9723(3) 0.30991(12) 0.0737(12) Uani 1 1 d . . . . .
H39A H 0.465288 0.940554 0.288683 0.088 Uiso 1 1 calc R U . . .
H39B H 0.552039 0.961304 0.300512 0.088 Uiso 1 1 calc R U . . .
C41 C 0.5161(3) 1.1163(3) 0.36081(14) 0.0800(13) Uani 1 1 d . . . . .
H41A H 0.484881 1.174320 0.371123 0.096 Uiso 1 1 calc R U . . .
H41B H 0.567561 1.142659 0.367215 0.096 Uiso 1 1 calc R U . . .
C42 C 0.5079(3) 0.9972(3) 0.38017(13) 0.0798(13) Uani 1 1 d . . . . .
H42A H 0.549373 0.982754 0.403127 0.096 Uiso 1 1 calc R U . . .
H42B H 0.461860 0.993813 0.391031 0.096 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
O4 C12 1.369(3) . ?
O4 C9 1.390(3) . ?
O1 C6 1.371(3) . ?
O1 C7 1.380(3) . ?
O2 C7 1.203(3) . ?
O3 C9 1.195(3) . ?
N1 C2 1.363(3) . ?
N1 C35 1.463(3) . ?
N1 C37 1.463(3) . ?
N2 C29 1.421(3) . ?
N2 C23 1.420(3) . ?
N2 C20 1.413(3) . ?
C12 C11 1.391(3) . ?
C12 C13 1.385(3) . ?
C5 C10 1.434(3) . ?
C5 C6 1.409(3) . ?
C5 C4 1.411(4) . ?
C11 C10 1.470(3) . ?
C11 C16 1.404(3) . ?
C14 C15 1.406(3) . ?
C14 C13 1.384(3) . ?
C14 C17 1.480(3) . ?
C8 C10 1.383(3) . ?
C8 C7 1.459(4) . ?
C8 C9 1.450(4) . ?
C6 C1 1.371(3) . ?
O1S C39 1.421(4) . ?
O1S C42 1.393(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C13 H13 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C29 C30 1.388(4) . ?
C29 C34 1.379(4) . ?
C23 C28 1.387(4) . ?
C23 C24 1.384(4) . ?
C2 C3 1.426(4) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.359(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.392(3) . ?
C20 C19 1.390(4) . ?
C20 C21 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.507(4) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C3 H3 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.508(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.376(4) . ?
C32 C33 1.375(4) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.369(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C33 H33 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.472(5) . ?
C40 C41 1.443(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.511(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O4 C9 122.31(19) . . ?
C6 O1 C7 122.74(19) . . ?
C2 N1 C35 121.4(2) . . ?
C2 N1 C37 120.4(2) . . ?
C37 N1 C35 118.1(2) . . ?
C23 N2 C29 118.8(2) . . ?
C20 N2 C29 120.5(2) . . ?
C20 N2 C23 120.7(2) . . ?
O4 C12 C11 122.2(2) . . ?
O4 C12 C13 114.7(2) . . ?
C13 C12 C11 123.1(2) . . ?
C6 C5 C10 118.0(2) . . ?
C6 C5 C4 114.2(2) . . ?
C4 C5 C10 127.6(2) . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C16 115.6(2) . . ?
C16 C11 C10 126.6(2) . . ?
C15 C14 C17 121.9(2) . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 C17 121.1(2) . . ?
C10 C8 C7 121.2(2) . . ?
C10 C8 C9 122.7(2) . . ?
C9 C8 C7 116.0(2) . . ?
C5 C10 C11 123.3(2) . . ?
C8 C10 C5 119.3(2) . . ?
C8 C10 C11 117.4(2) . . ?
O1 C6 C5 121.0(2) . . ?
O1 C6 C1 114.9(2) . . ?
C1 C6 C5 124.1(2) . . ?
O1 C7 C8 116.4(2) . . ?
O2 C7 O1 115.2(2) . . ?
O2 C7 C8 128.4(2) . . ?
C42 O1S C39 108.7(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.5(2) . . ?
C2 C1 H1 119.8 . . ?
O4 C9 C8 115.9(2) . . ?
O3 C9 O4 115.4(2) . . ?
O3 C9 C8 128.7(2) . . ?
C30 C29 N2 119.4(3) . . ?
C34 C29 N2 121.3(3) . . ?
C34 C29 C30 119.3(2) . . ?
C28 C23 N2 120.7(2) . . ?
C24 C23 N2 119.8(3) . . ?
C24 C23 C28 119.4(3) . . ?
N1 C2 C1 121.8(2) . . ?
N1 C2 C3 121.7(2) . . ?
C1 C2 C3 116.6(2) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 122.9(2) . . ?
C3 C4 H4 118.5 . . ?
C22 C17 C14 122.1(2) . . ?
C22 C17 C18 116.6(2) . . ?
C18 C17 C14 121.2(2) . . ?
C19 C20 N2 120.1(2) . . ?
C21 C20 N2 121.4(2) . . ?
C21 C20 C19 118.5(2) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.1(2) . . ?
C21 C22 H22 118.9 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
N1 C35 H35A 108.6 . . ?
N1 C35 H35B 108.6 . . ?
N1 C35 C36 114.5(2) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
N1 C37 H37A 108.7 . . ?
N1 C37 H37B 108.7 . . ?
N1 C37 C38 114.1(2) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
H40A C40 H40B 108.9 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C41 C40 C39 104.5(3) . . ?
O1S C39 C40 108.2(3) . . ?
O1S C39 H39A 110.1 . . ?
O1S C39 H39B 110.1 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
C40 C41 C42 104.8(3) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
O1S C42 C41 107.3(3) . . ?
O1S C42 H42A 110.3 . . ?
O1S C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?

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
O4 C12 C11 C10 2.9(4) . . . . ?
O4 C12 C11 C16 -173.3(2) . . . . ?
O4 C12 C13 C14 177.0(2) . . . . ?
O1 C6 C1 C2 178.7(2) . . . . ?
N1 C2 C3 C4 -176.7(2) . . . . ?
N2 C29 C30 C31 -179.0(2) . . . . ?
N2 C29 C34 C33 178.3(3) . . . . ?
N2 C23 C28 C27 -179.6(3) . . . . ?
N2 C23 C24 C25 -179.8(3) . . . . ?
N2 C20 C19 C18 179.9(2) . . . . ?
N2 C20 C21 C22 -179.5(2) . . . . ?
C12 O4 C9 O3 174.3(2) . . . . ?
C12 O4 C9 C8 -9.0(3) . . . . ?
C12 C11 C10 C5 166.6(2) . . . . ?
C12 C11 C10 C8 -13.2(3) . . . . ?
C12 C11 C16 C15 -5.7(4) . . . . ?
C5 C6 C1 C2 -1.5(4) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C11 C12 C13 C14 -3.0(4) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C14 C17 C22 C21 179.1(2) . . . . ?
C14 C17 C18 C19 -178.7(2) . . . . ?
C10 C5 C6 O1 0.2(4) . . . . ?
C10 C5 C6 C1 -179.6(2) . . . . ?
C10 C5 C4 C3 -179.2(3) . . . . ?
C10 C11 C16 C15 178.5(2) . . . . ?
C10 C8 C7 O1 -0.9(4) . . . . ?
C10 C8 C7 O2 175.7(3) . . . . ?
C10 C8 C9 O4 -2.1(4) . . . . ?
C10 C8 C9 O3 174.1(3) . . . . ?
C6 O1 C7 O2 173.9(2) . . . . ?
C6 O1 C7 C8 -9.0(3) . . . . ?
C6 C5 C10 C11 170.4(2) . . . . ?
C6 C5 C10 C8 -9.7(4) . . . . ?
C6 C5 C4 C3 -4.7(4) . . . . ?
C6 C1 C2 N1 177.3(2) . . . . ?
C6 C1 C2 C3 -3.1(4) . . . . ?
C7 O1 C6 C5 9.5(4) . . . . ?
C7 O1 C6 C1 -170.7(2) . . . . ?
C7 C8 C10 C5 10.1(4) . . . . ?
C7 C8 C10 C11 -170.1(2) . . . . ?
C7 C8 C9 O4 -179.3(2) . . . . ?
C7 C8 C9 O3 -3.1(4) . . . . ?
C15 C14 C13 C12 -1.9(4) . . . . ?
C15 C14 C17 C22 18.9(4) . . . . ?
C15 C14 C17 C18 -163.3(2) . . . . ?
C13 C12 C11 C10 -177.2(2) . . . . ?
C13 C12 C11 C16 6.7(4) . . . . ?
C13 C14 C15 C16 2.7(4) . . . . ?
C13 C14 C17 C22 -164.4(2) . . . . ?
C13 C14 C17 C18 13.4(4) . . . . ?
C1 C2 C3 C4 3.7(4) . . . . ?
C9 O4 C12 C11 8.6(4) . . . . ?
C9 O4 C12 C13 -171.3(2) . . . . ?
C9 C8 C10 C5 -166.9(2) . . . . ?
C9 C8 C10 C11 12.9(4) . . . . ?
C9 C8 C7 O1 176.3(2) . . . . ?
C9 C8 C7 O2 -7.1(4) . . . . ?
C29 N2 C23 C28 127.8(3) . . . . ?
C29 N2 C23 C24 -51.9(4) . . . . ?
C29 N2 C20 C19 155.3(3) . . . . ?
C29 N2 C20 C21 -25.2(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C29 C34 C33 C32 0.7(5) . . . . ?
C23 N2 C29 C30 -50.6(4) . . . . ?
C23 N2 C29 C34 129.4(3) . . . . ?
C23 N2 C20 C19 -26.2(4) . . . . ?
C23 N2 C20 C21 153.4(3) . . . . ?
C23 C28 C27 C26 -0.8(4) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C2 N1 C35 C36 -85.5(3) . . . . ?
C2 N1 C37 C38 78.9(3) . . . . ?
C16 C11 C10 C5 -17.6(4) . . . . ?
C16 C11 C10 C8 162.5(2) . . . . ?
C4 C5 C10 C11 -15.2(4) . . . . ?
C4 C5 C10 C8 164.6(3) . . . . ?
C4 C5 C6 O1 -174.9(2) . . . . ?
C4 C5 C6 C1 5.3(4) . . . . ?
C17 C14 C15 C16 179.6(2) . . . . ?
C17 C14 C13 C12 -178.8(2) . . . . ?
C17 C22 C21 C20 -0.9(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C20 N2 C29 C30 128.0(3) . . . . ?
C20 N2 C29 C34 -52.0(4) . . . . ?
C20 N2 C23 C28 -50.8(4) . . . . ?
C20 N2 C23 C24 129.5(3) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C35 N1 C2 C1 -177.7(2) . . . . ?
C35 N1 C2 C3 2.7(4) . . . . ?
C35 N1 C37 C38 -97.4(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C21 C20 C19 C18 0.4(4) . . . . ?
C37 N1 C2 C1 6.1(4) . . . . ?
C37 N1 C2 C3 -173.5(2) . . . . ?
C37 N1 C35 C36 90.8(3) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C28 C27 C26 C25 0.8(5) . . . . ?
C30 C29 C34 C33 -1.7(4) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C33 C32 C31 C30 -1.7(4) . . . . ?
C40 C41 C42 O1S 20.5(5) . . . . ?
C39 O1S C42 C41 -6.8(5) . . . . ?
C39 C40 C41 C42 -25.3(5) . . . . ?
C41 C40 C39 O1S 22.2(5) . . . . ?
C42 O1S C39 C40 -9.4(5) . . . . ?

_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 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.619
