# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_1131
_database_code_depnum_ccdc_archive 'CCDC 2166508'
loop_
_audit_author_name
_audit_author_address
'Jun Xuan'
;Anhui University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N3 O6'
_chemical_formula_sum            'C21 H27 N3 O6'
_chemical_formula_weight         417.45
_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      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                   9.4970(7)
_cell_length_b                   14.1349(10)
_cell_length_c                   16.2663(11)
_cell_angle_alpha                77.872(6)
_cell_angle_beta                 89.269(6)
_cell_angle_gamma                87.510(6)
_cell_volume                     2132.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5240
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      28.1840
_cell_measurement_theta_min      2.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45440
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(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    -12.00  84.00   1.00    5.00    --   11.90  57.00  30.00   96
  2  ω     37.00  64.00   1.00    5.00    --   11.90 178.00-150.00   27
  3  ω    -17.00  79.00   1.00    5.00    --   11.90  77.00 150.00   96
  4  ω    -58.00  40.00   1.00    5.00    --   11.90 -57.00-120.00   98
;
_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      -0.0119534000
_diffrn_orient_matrix_UB_12      -0.0397909000
_diffrn_orient_matrix_UB_13      0.0336263000
_diffrn_orient_matrix_UB_21      0.0578750000
_diffrn_orient_matrix_UB_22      0.0126807000
_diffrn_orient_matrix_UB_23      0.0220217000
_diffrn_orient_matrix_UB_31      -0.0457861000
_diffrn_orient_matrix_UB_32      0.0299141000
_diffrn_orient_matrix_UB_33      0.0193282000
_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                5438
_reflns_number_total             7515
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7515
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.033
_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)+(0.0873P)²+1.9194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O10, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O10 \\sim C41: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Rigid body (RIGU) restrains
 O2, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H15A)=Sof(H15B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C13(H13C,H13D), C14(H14A,H14B), C14A(H14C,
 H14D), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,H17B), C20(H20A,H20B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C38(H38A,H38B),
  C41(H41A,H41B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C)
;
_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
O1 O 0.8355(2) 0.87608(17) 0.40508(14) 0.0441(6) Uani 1 1 d . . . . .
O2 O 0.6121(2) 0.85394(14) 0.37138(12) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.7243(3) 0.65271(15) 0.40350(14) 0.0480(6) Uani 1 1 d . . . . .
O4 O 0.5413(3) 0.63157(16) 0.32280(15) 0.0502(6) Uani 1 1 d . . . . .
O5 O 0.6769(3) 0.61665(17) 0.16138(16) 0.0492(6) Uani 1 1 d . . . . .
O6 O 0.5338(2) 0.72909(15) 0.08093(14) 0.0417(5) Uani 1 1 d . . . . .
N1 N 0.7325(2) 0.89675(16) 0.21139(15) 0.0295(5) Uani 1 1 d . . . . .
N2 N 0.6205(2) 0.76258(17) 0.19736(14) 0.0285(5) Uani 1 1 d . . . . .
N3 N 0.7088(3) 0.73353(16) 0.26908(15) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.9468(3) 0.8026(2) 0.26834(18) 0.0335(7) Uani 1 1 d . . . . .
C2 C 1.0330(3) 0.8813(2) 0.2544(2) 0.0406(8) Uani 1 1 d . . . . .
H2 H 0.993111 0.943354 0.250542 0.049 Uiso 1 1 calc R U . . .
C3 C 1.1761(4) 0.8689(3) 0.2462(2) 0.0527(9) Uani 1 1 d . . . . .
H3 H 1.232684 0.922235 0.237593 0.063 Uiso 1 1 calc R U . . .
C4 C 1.2358(4) 0.7780(3) 0.2508(3) 0.0632(11) Uani 1 1 d . . . . .
H4 H 1.332628 0.769544 0.244221 0.076 Uiso 1 1 calc R U . . .
C5 C 1.1517(4) 0.6990(3) 0.2651(3) 0.0629(11) Uani 1 1 d . . . . .
H5 H 1.192421 0.637210 0.268706 0.076 Uiso 1 1 calc R U . . .
C6 C 1.0074(4) 0.7109(2) 0.2741(2) 0.0461(8) Uani 1 1 d . . . . .
H6 H 0.951325 0.657304 0.283922 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7892(3) 0.8179(2) 0.27801(18) 0.0291(6) Uani 1 1 d . . . . .
C8 C 0.6426(3) 0.8631(2) 0.16898(18) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.5634(3) 0.9228(2) 0.09688(19) 0.0370(7) Uani 1 1 d . . . . .
H9A H 0.580518 0.989954 0.093338 0.056 Uiso 1 1 calc R U . . .
H9B H 0.464404 0.912675 0.104910 0.056 Uiso 1 1 calc R U . . .
H9C H 0.593963 0.904302 0.045794 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7512(3) 0.8504(2) 0.36131(18) 0.0313(7) Uani 1 1 d . . . . .
C11 C 0.5588(3) 0.8911(2) 0.44409(19) 0.0390(7) Uani 1 1 d . . . . .
H11 H 0.608103 0.948636 0.450405 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5695(4) 0.8118(3) 0.5237(2) 0.0500(8) Uani 1 1 d . . . . .
H12A H 0.646438 0.765671 0.519336 0.060 Uiso 1 1 calc R U . . .
H12B H 0.584461 0.839255 0.572596 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4305(5) 0.7644(3) 0.5294(3) 0.0678(11) Uani 1 1 d . . . . .
H13A H 0.410694 0.730709 0.586438 0.081 Uiso 0.749(17) 1 calc R U P A 1
H13B H 0.427507 0.719175 0.492121 0.081 Uiso 0.749(17) 1 calc R U P A 1
H13C H 0.446804 0.697134 0.525774 0.081 Uiso 0.251(17) 1 calc R U P A 2
H13D H 0.388617 0.765362 0.583906 0.081 Uiso 0.251(17) 1 calc R U P A 2
C14 C 0.3277(6) 0.8515(6) 0.5012(5) 0.061(2) Uani 0.749(17) 1 d . . P A 1
H14A H 0.239124 0.831373 0.482768 0.074 Uiso 0.749(17) 1 calc R U P A 1
H14B H 0.309257 0.885659 0.546287 0.074 Uiso 0.749(17) 1 calc R U P A 1
C14A C 0.3346(18) 0.8087(15) 0.4665(13) 0.051(6) Uani 0.251(17) 1 d . . P A 2
H14C H 0.241440 0.816812 0.489780 0.061 Uiso 0.251(17) 1 calc R U P A 2
H14D H 0.328500 0.771337 0.423063 0.061 Uiso 0.251(17) 1 calc R U P A 2
C15 C 0.4033(4) 0.9136(3) 0.4296(2) 0.0472(8) Uani 1 1 d . . . . .
H15A H 0.381132 0.981590 0.428083 0.057 Uiso 0.749(17) 1 calc R U P A 1
H15B H 0.375380 0.899157 0.376514 0.057 Uiso 0.749(17) 1 calc R U P A 1
H15C H 0.382940 0.936191 0.370211 0.057 Uiso 0.251(17) 1 calc R U P A 2
H15D H 0.368549 0.962048 0.459979 0.057 Uiso 0.251(17) 1 calc R U P A 2
C16 C 0.6596(4) 0.6704(2) 0.3383(2) 0.0387(7) Uani 1 1 d . . . . .
C17 C 0.4887(6) 0.5558(3) 0.3882(3) 0.0847(16) Uani 1 1 d . . . . .
H17A H 0.565457 0.529054 0.425970 0.102 Uiso 1 1 calc R U . . .
H17B H 0.417733 0.583769 0.420484 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4316(7) 0.4827(3) 0.3586(4) 0.114(2) Uani 1 1 d . . . . .
H18A H 0.500371 0.455685 0.325322 0.171 Uiso 1 1 calc R U . . .
H18B H 0.351015 0.507640 0.324573 0.171 Uiso 1 1 calc R U . . .
H18C H 0.403139 0.433251 0.405060 0.171 Uiso 1 1 calc R U . . .
C19 C 0.6176(3) 0.6940(2) 0.14568(19) 0.0338(7) Uani 1 1 d . . . . .
C20 C 0.5160(4) 0.6659(3) 0.0214(2) 0.0530(10) Uani 1 1 d . . . . .
H20A H 0.605796 0.634413 0.012230 0.064 Uiso 1 1 calc R U . . .
H20B H 0.483444 0.704316 -0.032057 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4113(4) 0.5910(3) 0.0551(3) 0.0723(13) Uani 1 1 d . . . . .
H21A H 0.390702 0.555730 0.012593 0.108 Uiso 1 1 calc R U . . .
H21B H 0.326251 0.622157 0.070693 0.108 Uiso 1 1 calc R U . . .
H21C H 0.449905 0.547166 0.103503 0.108 Uiso 1 1 calc R U . . .
O7 O 0.3304(2) 1.13045(17) 0.09316(14) 0.0473(6) Uani 1 1 d . . . . .
O8 O 0.1028(2) 1.14749(15) 0.12948(13) 0.0375(5) Uani 1 1 d . . . . .
O9 O 0.1841(3) 1.35179(17) 0.09796(15) 0.0539(7) Uani 1 1 d . . . . .
O10 O -0.0038(3) 1.36812(17) 0.18191(17) 0.0610(7) Uani 1 1 d . U . . .
O11 O 0.1380(3) 1.38238(18) 0.34230(18) 0.0572(7) Uani 1 1 d . . . . .
O12 O 0.0058(2) 1.27127(15) 0.42426(14) 0.0410(5) Uani 1 1 d . . . . .
N4 N 0.2232(3) 1.10528(16) 0.28838(15) 0.0304(6) Uani 1 1 d . . . . .
N5 N 0.1792(3) 1.26843(17) 0.23206(16) 0.0346(6) Uani 1 1 d . . . . .
N6 N 0.0949(3) 1.23844(17) 0.30498(15) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.0572(4) 1.1102(2) 0.0568(2) 0.0447(8) Uani 1 1 d . . . . .
H22 H 0.117427 1.054562 0.049099 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0556(4) 1.1902(3) -0.0221(2) 0.0524(9) Uani 1 1 d . . . . .
H23A H 0.120414 1.239834 -0.017077 0.063 Uiso 1 1 calc R U . . .
H23B H 0.080937 1.164451 -0.071364 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0936(5) 1.2297(3) -0.0274(3) 0.0754(13) Uani 1 1 d . . . . .
H24A H -0.106575 1.278695 0.006106 0.090 Uiso 1 1 calc R U . . .
H24B H -0.118607 1.258297 -0.085138 0.090 Uiso 1 1 calc R U . . .
C25 C -0.1814(5) 1.1459(4) 0.0060(4) 0.0919(16) Uani 1 1 d . . . . .
H25A H -0.202951 1.111953 -0.038041 0.110 Uiso 1 1 calc R U . . .
H25B H -0.269020 1.166903 0.029153 0.110 Uiso 1 1 calc R U . . .
C26 C -0.0942(4) 1.0820(3) 0.0731(2) 0.0522(9) Uani 1 1 d . . . . .
H26A H -0.103627 1.014539 0.071045 0.063 Uiso 1 1 calc R U . . .
H26B H -0.124347 1.091322 0.128187 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2401(3) 1.1531(2) 0.13803(19) 0.0341(7) Uani 1 1 d . . . . .
C28 C 0.2711(3) 1.1848(2) 0.22222(18) 0.0308(6) Uani 1 1 d . . . . .
C29 C 0.4265(3) 1.2001(2) 0.23037(18) 0.0337(7) Uani 1 1 d . . . . .
C30 C 0.5215(3) 1.1215(2) 0.2466(2) 0.0410(8) Uani 1 1 d . . . . .
H30 H 0.488957 1.059229 0.252875 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6635(4) 1.1341(3) 0.2536(2) 0.0531(9) Uani 1 1 d . . . . .
H31 H 0.726156 1.080565 0.264085 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7130(4) 1.2257(3) 0.2450(3) 0.0594(10) Uani 1 1 d . . . . .
H32 H 0.808765 1.234501 0.249962 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6187(4) 1.3045(3) 0.2290(3) 0.0583(10) Uani 1 1 d . . . . .
H33 H 0.651647 1.366671 0.222742 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4764(4) 1.2922(2) 0.2222(2) 0.0445(8) Uani 1 1 d . . . . .
H34 H 0.413845 1.345833 0.212179 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1290(3) 1.1380(2) 0.33207(18) 0.0296(6) Uani 1 1 d . . . . .
C36 C 0.0556(3) 1.0773(2) 0.40493(19) 0.0368(7) Uani 1 1 d . . . . .
H36A H 0.078721 1.010158 0.406682 0.055 Uiso 1 1 calc R U . . .
H36B H -0.044400 1.089049 0.398796 0.055 Uiso 1 1 calc R U . . .
H36C H 0.085404 1.093820 0.456150 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0862(3) 1.3055(2) 0.3589(2) 0.0372(7) Uani 1 1 d . . . . .
C38 C -0.0115(4) 1.3323(3) 0.4860(2) 0.0534(9) Uani 1 1 d . . . . .
H38A H 0.077654 1.360480 0.493236 0.064 Uiso 1 1 calc R U . . .
H38B H -0.038002 1.292732 0.539744 0.064 Uiso 1 1 calc R U . . .
C39 C -0.1216(4) 1.4116(3) 0.4596(3) 0.0670(12) Uani 1 1 d . . . . .
H39A H -0.090472 1.455251 0.409917 0.100 Uiso 1 1 calc R U . . .
H39B H -0.136802 1.446322 0.503990 0.100 Uiso 1 1 calc R U . . .
H39C H -0.208007 1.384209 0.448091 0.100 Uiso 1 1 calc R U . . .
C40 C 0.1207(4) 1.3322(2) 0.1641(2) 0.0447(8) Uani 1 1 d . . . . .
C41 C -0.0669(4) 1.4479(3) 0.1157(3) 0.0676(9) Uani 1 1 d . U . . .
H41A H -0.045510 1.436360 0.060105 0.081 Uiso 1 1 calc R U . . .
H41B H -0.168418 1.452558 0.122411 0.081 Uiso 1 1 calc R U . . .
C42 C -0.0068(6) 1.5316(4) 0.1269(4) 0.0986(17) Uani 1 1 d . . . . .
H42A H -0.045861 1.585994 0.086958 0.148 Uiso 1 1 calc R U . . .
H42B H 0.093266 1.526438 0.118562 0.148 Uiso 1 1 calc R U . . .
H42C H -0.026080 1.540627 0.182880 0.148 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
O1 C10 1.195(3) . ?
O2 C10 1.329(4) . ?
O2 C11 1.467(4) . ?
O3 C16 1.207(4) . ?
O4 C16 1.322(4) . ?
O4 C17 1.443(4) . ?
O5 C19 1.188(4) . ?
O6 C19 1.325(4) . ?
O6 C20 1.463(4) . ?
N1 C7 1.470(4) . ?
N1 C8 1.273(4) . ?
N2 N3 1.423(3) . ?
N2 C8 1.422(4) . ?
N2 C19 1.411(4) . ?
N3 C7 1.477(4) . ?
N3 C16 1.371(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.380(4) . ?
C1 C7 1.514(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C10 1.553(4) . ?
C8 C9 1.485(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.525(5) . ?
C11 C15 1.509(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.500(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C14 1.533(8) . ?
C13 C14A 1.405(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.499(6) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15 1.638(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.364(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.497(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O7 C27 1.195(4) . ?
O8 C22 1.470(4) . ?
O8 C27 1.320(4) . ?
O9 C40 1.213(4) . ?
O10 C40 1.319(4) . ?
O10 C41 1.495(4) . ?
O11 C37 1.189(4) . ?
O12 C37 1.320(4) . ?
O12 C38 1.459(4) . ?
N4 C28 1.467(4) . ?
N4 C35 1.267(4) . ?
N5 N6 1.421(3) . ?
N5 C28 1.474(4) . ?
N5 C40 1.377(4) . ?
N6 C35 1.419(4) . ?
N6 C37 1.420(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.522(5) . ?
C22 C26 1.514(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.498(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.482(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.496(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.563(4) . ?
C28 C29 1.513(4) . ?
C29 C30 1.383(4) . ?
C29 C34 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.493(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.498(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.383(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C10 O2 C11 116.4(2) . . ?
C16 O4 C17 117.0(3) . . ?
C19 O6 C20 115.9(3) . . ?
C8 N1 C7 109.0(2) . . ?
C8 N2 N3 104.6(2) . . ?
C19 N2 N3 114.0(2) . . ?
C19 N2 C8 125.4(2) . . ?
N2 N3 C7 107.8(2) . . ?
C16 N3 N2 119.2(2) . . ?
C16 N3 C7 121.1(2) . . ?
C2 C1 C7 120.0(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 C7 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1 C7 N3 103.9(2) . . ?
N1 C7 C1 111.2(2) . . ?
N1 C7 C10 104.8(2) . . ?
N3 C7 C1 113.4(2) . . ?
N3 C7 C10 111.3(2) . . ?
C1 C7 C10 111.7(2) . . ?
N1 C8 N2 114.5(2) . . ?
N1 C8 C9 123.7(3) . . ?
N2 C8 C9 121.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 126.0(3) . . ?
O1 C10 C7 123.9(3) . . ?
O2 C10 C7 109.9(2) . . ?
O2 C11 H11 111.4 . . ?
O2 C11 C12 110.3(2) . . ?
O2 C11 C15 106.4(2) . . ?
C12 C11 H11 111.4 . . ?
C15 C11 H11 111.4 . . ?
C15 C11 C12 105.7(3) . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 C11 104.5(3) . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C12 C13 H13C 108.8 . . ?
C12 C13 H13D 108.8 . . ?
C12 C13 C14 101.9(4) . . ?
H13A C13 H13B 109.3 . . ?
H13C C13 H13D 107.7 . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
C14A C13 C12 113.8(7) . . ?
C14A C13 H13C 108.8 . . ?
C14A C13 H13D 108.8 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 C13 103.6(4) . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C13 C14A H14C 111.2 . . ?
C13 C14A H14D 111.2 . . ?
C13 C14A C15 102.8(10) . . ?
H14C C14A H14D 109.1 . . ?
C15 C14A H14C 111.2 . . ?
C15 C14A H14D 111.2 . . ?
C11 C15 C14A 102.6(7) . . ?
C11 C15 H15A 110.4 . . ?
C11 C15 H15B 110.4 . . ?
C11 C15 H15C 111.2 . . ?
C11 C15 H15D 111.2 . . ?
C14 C15 C11 106.8(3) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C14A C15 H15C 111.2 . . ?
C14A C15 H15D 111.2 . . ?
H15A C15 H15B 108.6 . . ?
H15C C15 H15D 109.2 . . ?
O3 C16 O4 126.5(3) . . ?
O3 C16 N3 121.2(3) . . ?
O4 C16 N3 112.3(3) . . ?
O4 C17 H17A 108.9 . . ?
O4 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 O4 113.5(4) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 O6 127.1(3) . . ?
O5 C19 N2 124.2(3) . . ?
O6 C19 N2 108.6(3) . . ?
O6 C20 H20A 109.6 . . ?
O6 C20 H20B 109.6 . . ?
O6 C20 C21 110.1(3) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 O8 C22 116.2(2) . . ?
C40 O10 C41 116.0(3) . . ?
C37 O12 C38 115.5(3) . . ?
C35 N4 C28 109.0(2) . . ?
N6 N5 C28 107.4(2) . . ?
C40 N5 N6 118.8(2) . . ?
C40 N5 C28 122.1(3) . . ?
C35 N6 N5 104.8(2) . . ?
C35 N6 C37 124.4(2) . . ?
C37 N6 N5 114.0(2) . . ?
O8 C22 H22 111.1 . . ?
O8 C22 C23 110.3(3) . . ?
O8 C22 C26 106.9(3) . . ?
C23 C22 H22 111.1 . . ?
C26 C22 H22 111.1 . . ?
C26 C22 C23 106.3(3) . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 103.8(3) . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 C23 105.8(4) . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C24 C25 C26 105.2(4) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C22 C26 H26A 110.3 . . ?
C22 C26 H26B 110.3 . . ?
C25 C26 C22 106.9(3) . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O7 C27 O8 126.7(3) . . ?
O7 C27 C28 123.3(3) . . ?
O8 C27 C28 109.7(2) . . ?
N4 C28 N5 104.0(2) . . ?
N4 C28 C27 104.9(2) . . ?
N4 C28 C29 111.4(2) . . ?
N5 C28 C27 111.2(2) . . ?
N5 C28 C29 113.8(2) . . ?
C29 C28 C27 111.0(2) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 C34 118.8(3) . . ?
C34 C29 C28 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
N4 C35 N6 114.4(3) . . ?
N4 C35 C36 123.9(3) . . ?
N6 C35 C36 121.7(3) . . ?
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 . . ?
O11 C37 O12 127.5(3) . . ?
O11 C37 N6 123.1(3) . . ?
O12 C37 N6 109.3(3) . . ?
O12 C38 H38A 109.3 . . ?
O12 C38 H38B 109.3 . . ?
O12 C38 C39 111.7(3) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
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 . . ?
O9 C40 O10 127.0(3) . . ?
O9 C40 N5 120.7(3) . . ?
O10 C40 N5 112.2(3) . . ?
O10 C41 H41A 110.6 . . ?
O10 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 O10 105.7(4) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O2 C11 C12 C13 -91.2(3) . . . . ?
O2 C11 C15 C14 119.5(5) . . . . ?
O2 C11 C15 C14A 85.3(9) . . . . ?
N1 C7 C10 O1 -108.6(3) . . . . ?
N1 C7 C10 O2 65.5(3) . . . . ?
N2 N3 C7 N1 4.2(3) . . . . ?
N2 N3 C7 C1 -116.7(2) . . . . ?
N2 N3 C7 C10 116.4(2) . . . . ?
N2 N3 C16 O3 -171.4(3) . . . . ?
N2 N3 C16 O4 10.9(4) . . . . ?
N3 N2 C8 N1 1.7(3) . . . . ?
N3 N2 C8 C9 -176.8(2) . . . . ?
N3 N2 C19 O5 3.6(4) . . . . ?
N3 N2 C19 O6 -179.3(2) . . . . ?
N3 C7 C10 O1 139.7(3) . . . . ?
N3 C7 C10 O2 -46.1(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C7 C10 O1 11.9(4) . . . . ?
C1 C7 C10 O2 -174.0(2) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C7 N1 47.5(4) . . . . ?
C2 C1 C7 N3 164.1(3) . . . . ?
C2 C1 C7 C10 -69.2(3) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C1 C7 N1 -133.2(3) . . . . ?
C6 C1 C7 N3 -16.6(4) . . . . ?
C6 C1 C7 C10 110.1(3) . . . . ?
C7 N1 C8 N2 1.0(3) . . . . ?
C7 N1 C8 C9 179.5(3) . . . . ?
C7 N3 C16 O3 -33.2(4) . . . . ?
C7 N3 C16 O4 149.2(3) . . . . ?
C7 C1 C2 C3 179.4(3) . . . . ?
C7 C1 C6 C5 -179.9(3) . . . . ?
C8 N1 C7 N3 -3.2(3) . . . . ?
C8 N1 C7 C1 119.1(3) . . . . ?
C8 N1 C7 C10 -120.0(2) . . . . ?
C8 N2 N3 C7 -3.7(3) . . . . ?
C8 N2 N3 C16 139.5(3) . . . . ?
C8 N2 C19 O5 134.5(3) . . . . ?
C8 N2 C19 O6 -48.4(4) . . . . ?
C10 O2 C11 C12 -80.8(3) . . . . ?
C10 O2 C11 C15 165.0(2) . . . . ?
C11 O2 C10 O1 -1.3(4) . . . . ?
C11 O2 C10 C7 -175.3(2) . . . . ?
C11 C12 C13 C14 -39.3(5) . . . . ?
C11 C12 C13 C14A -3.7(13) . . . . ?
C12 C11 C15 C14 2.2(5) . . . . ?
C12 C11 C15 C14A -32.0(10) . . . . ?
C12 C13 C14 C15 40.6(7) . . . . ?
C12 C13 C14A C15 -15.7(17) . . . . ?
C13 C14 C15 C11 -26.4(7) . . . . ?
C13 C14A C15 C11 29.3(15) . . . . ?
C15 C11 C12 C13 23.5(4) . . . . ?
C16 O4 C17 C18 -141.6(5) . . . . ?
C16 N3 C7 N1 -138.2(3) . . . . ?
C16 N3 C7 C1 100.9(3) . . . . ?
C16 N3 C7 C10 -26.0(4) . . . . ?
C17 O4 C16 O3 -4.4(5) . . . . ?
C17 O4 C16 N3 173.1(3) . . . . ?
C19 O6 C20 C21 79.9(4) . . . . ?
C19 N2 N3 C7 136.8(2) . . . . ?
C19 N2 N3 C16 -80.0(3) . . . . ?
C19 N2 C8 N1 -132.7(3) . . . . ?
C19 N2 C8 C9 48.7(4) . . . . ?
C20 O6 C19 O5 -1.7(5) . . . . ?
C20 O6 C19 N2 -178.7(3) . . . . ?
O7 C27 C28 N4 -110.2(3) . . . . ?
O7 C27 C28 N5 138.0(3) . . . . ?
O7 C27 C28 C29 10.2(4) . . . . ?
O8 C22 C23 C24 -94.4(4) . . . . ?
O8 C22 C26 C25 116.8(4) . . . . ?
O8 C27 C28 N4 64.4(3) . . . . ?
O8 C27 C28 N5 -47.4(3) . . . . ?
O8 C27 C28 C29 -175.2(2) . . . . ?
N4 C28 C29 C30 44.3(4) . . . . ?
N4 C28 C29 C34 -135.4(3) . . . . ?
N5 N6 C35 N4 2.3(3) . . . . ?
N5 N6 C35 C36 -176.3(3) . . . . ?
N5 N6 C37 O11 4.1(4) . . . . ?
N5 N6 C37 O12 179.9(2) . . . . ?
N5 C28 C29 C30 161.5(3) . . . . ?
N5 C28 C29 C34 -18.2(4) . . . . ?
N6 N5 C28 N4 5.3(3) . . . . ?
N6 N5 C28 C27 117.7(3) . . . . ?
N6 N5 C28 C29 -116.1(3) . . . . ?
N6 N5 C40 O9 -172.4(3) . . . . ?
N6 N5 C40 O10 9.4(4) . . . . ?
C22 O8 C27 O7 -0.4(4) . . . . ?
C22 O8 C27 C28 -174.8(2) . . . . ?
C22 C23 C24 C25 -34.0(5) . . . . ?
C23 C22 C26 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 33.7(6) . . . . ?
C24 C25 C26 C22 -19.9(5) . . . . ?
C26 C22 C23 C24 21.2(4) . . . . ?
C27 O8 C22 C23 -81.4(3) . . . . ?
C27 O8 C22 C26 163.5(3) . . . . ?
C27 C28 C29 C30 -72.2(3) . . . . ?
C27 C28 C29 C34 108.1(3) . . . . ?
C28 N4 C35 N6 1.2(3) . . . . ?
C28 N4 C35 C36 179.7(3) . . . . ?
C28 N5 N6 C35 -4.7(3) . . . . ?
C28 N5 N6 C37 134.5(2) . . . . ?
C28 N5 C40 O9 -34.0(5) . . . . ?
C28 N5 C40 O10 147.9(3) . . . . ?
C28 C29 C30 C31 179.5(3) . . . . ?
C28 C29 C34 C33 -179.3(3) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C29 C34 C33 1.0(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C29 -0.9(6) . . . . ?
C34 C29 C30 C31 -0.8(5) . . . . ?
C35 N4 C28 N5 -4.0(3) . . . . ?
C35 N4 C28 C27 -120.8(3) . . . . ?
C35 N4 C28 C29 119.1(3) . . . . ?
C35 N6 C37 O11 134.2(3) . . . . ?
C35 N6 C37 O12 -50.0(4) . . . . ?
C37 O12 C38 C39 81.4(4) . . . . ?
C37 N6 C35 N4 -131.4(3) . . . . ?
C37 N6 C35 C36 50.0(4) . . . . ?
C38 O12 C37 O11 -5.2(5) . . . . ?
C38 O12 C37 N6 179.3(2) . . . . ?
C40 O10 C41 C42 -82.9(5) . . . . ?
C40 N5 N6 C35 139.2(3) . . . . ?
C40 N5 N6 C37 -81.5(3) . . . . ?
C40 N5 C28 N4 -137.2(3) . . . . ?
C40 N5 C28 C27 -24.8(4) . . . . ?
C40 N5 C28 C29 101.4(3) . . . . ?
C41 O10 C40 O9 -5.9(6) . . . . ?
C41 O10 C40 N5 172.1(3) . . . . ?

_olex2_date_sample_data_collection 2021-12-30
_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 3.257
_oxdiff_exptl_absorpt_empirical_full_min 0.608
