# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ga20230228bb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2245300'
loop_
_audit_author_name
_audit_author_address
'Wen-Kai Liu'
;Soochow University
China
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N O5'
_chemical_formula_sum            'C24 H27 N O5'
_chemical_formula_weight         409.46
_chemical_absolute_configuration R
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.512(5)
_cell_length_b                   19.096(4)
_cell_length_c                   10.544(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.883(7)
_cell_angle_gamma                90
_cell_volume                     4508.9(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      53.07
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39458
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.320
_diffrn_reflns_theta_max         53.320
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                7061
_reflns_number_total             7684
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(15)
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.230
_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)+(0.1209P)²+2.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2077
_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, All O(H) groups
2. Restrained distances
 H6_$1-H6
 2.1 with sigma of 0.02
 H13_$2-H6
 2.7 with sigma of 0.02
 H6-H42B
 2.1 with sigma of 0.02
 N1-C01I \\sim N1-C52
 with sigma of 0.02
 O01G-C52 \\sim O9-C01I
 with sigma of 0.02
 O8-C52 \\sim O00T-C01I
 with sigma of 0.02
 O8-C48 \\sim O00T-C44
 with sigma of 0.02
 C48-C51 \\sim C50-C48 \\sim C48-C49 \\sim C44-C47 \\sim C44-C45 \\sim C46-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim C01I \\sim O00T \\sim C44 \\sim C47 \\sim C45 \\sim C46: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
O01G \\sim C52 \\sim O8 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C47, C45, C44, C46, O00T, C01I, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C01I, O00T, C44, C45, C47, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(O01G)=Sof(O8)=1-
 FVAR(1)
 Sof(O00T)=Sof(O9)=Sof(C01I)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C44)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 FVAR(1)
6.a Riding coordinates:
 O6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C15(H15A,H15B), C42(H42A,H42B), C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C32(H32), C13(H13), C31(H31), C4(H4), C8(H8), C40(H40),
 C5(H5A), C7(H7), C16(H16), C10(H10), C41(H41), C12(H12), C36(H36), C37(H37),
 C34(H34), C35(H35), C11(H11), C17(H17)
6.d Fitted hexagon refined as free rotating group:
 C36(C37,C38,C33,C34,C35)
6.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C19(H19A,H19B,H19C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O10 O 0.82998(18) 0.65672(19) 0.9394(3) 0.0642(9) Uani 1 1 d . . . . .
O2 O 0.65495(17) 0.59146(18) -0.0899(4) 0.0656(9) Uani 1 1 d . . . . .
O1 O 0.7130(2) 0.49161(19) 0.0367(4) 0.0742(11) Uani 1 1 d . . . . .
O7 O 0.8531(2) 0.6325(3) 0.3514(4) 0.0805(11) Uani 1 1 d . U . . .
O3 O 0.5959(3) 0.5629(3) -0.2673(5) 0.0998(16) Uani 1 1 d . . . . .
N2 N 0.65454(18) 0.4810(2) -0.1594(4) 0.0574(10) Uani 1 1 d . . . . .
C29 C 0.7997(2) 0.5611(2) 0.7956(4) 0.0510(10) Uani 1 1 d . . . . .
H29 H 0.799704 0.528371 0.863421 0.061 Uiso 1 1 calc R U . . .
C28 C 0.78582(19) 0.5396(2) 0.6702(4) 0.0482(9) Uani 1 1 d . . . . .
H28 H 0.776854 0.491666 0.653538 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8136(2) 0.6305(3) 0.8209(4) 0.0500(10) Uani 1 1 d . . . . .
O5 O 0.5136(3) 0.4514(4) 0.1362(7) 0.124(2) Uani 1 1 d . . . . .
H5 H 0.509846 0.474350 0.202926 0.186 Uiso 1 1 calc R U . . .
N1 N 0.8612(2) 0.5105(3) 0.3527(4) 0.0688(11) Uani 1 1 d D U . . .
O6 O 0.5335(2) 0.5109(3) 0.3926(5) 0.1043(16) Uani 1 1 d . . . . .
H6 H 0.496369 0.525321 0.391008 0.156 Uiso 1 1 d DR U . . .
C32 C 0.7971(2) 0.6560(3) 0.5977(4) 0.0542(11) Uani 1 1 d . . . . .
H32 H 0.795570 0.689190 0.530308 0.065 Uiso 1 1 calc R U . . .
C27 C 0.78462(18) 0.5856(3) 0.5694(4) 0.0471(9) Uani 1 1 d . . . . .
C13 C 0.5986(2) 0.4220(4) -0.3507(6) 0.0700(14) Uani 1 1 d . . . . .
H13 H 0.581862 0.464003 -0.387077 0.084 Uiso 1 1 calc R U . . .
C1 C 0.6929(2) 0.4574(3) -0.0545(5) 0.0593(12) Uani 1 1 d . . . . .
C26 C 0.77485(19) 0.5608(3) 0.4300(4) 0.0524(10) Uani 1 1 d . . . . .
O4 O 0.9515(2) 0.3454(4) -0.1530(7) 0.117(2) Uani 1 1 d . . . . .
C31 C 0.8113(2) 0.6781(3) 0.7201(5) 0.0563(11) Uani 1 1 d . . . . .
H31 H 0.819727 0.726128 0.736841 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8175(3) 0.3881(3) -0.0063(6) 0.0720(14) Uani 1 1 d . . . . .
H4 H 0.808293 0.404207 0.074566 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6359(2) 0.4231(3) -0.2399(5) 0.0566(11) Uani 1 1 d . . . . .
C8 C 0.7879(3) 0.3521(3) -0.2164(5) 0.0659(13) Uani 1 1 d . . . . .
H8 H 0.757360 0.342982 -0.283399 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6320(2) 0.5491(3) -0.1784(5) 0.0630(12) Uani 1 1 d . . . . .
C39 C 0.7253(2) 0.6015(3) 0.3490(5) 0.0645(13) Uani 1 1 d . . . . .
H39A H 0.738148 0.650871 0.342528 0.077 Uiso 1 1 calc R U . . .
H39B H 0.720983 0.581694 0.261814 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8337(2) 0.5756(3) 0.3738(5) 0.0604(11) Uani 1 1 d . U . . .
C2 C 0.7056(2) 0.3792(2) -0.0748(5) 0.0592(12) Uani 1 1 d . . . . .
O00T O 0.9479(5) 0.5750(10) 0.3331(11) 0.108(4) Uani 0.508(13) 1 d D U P A 1
C40 C 0.6658(2) 0.6003(3) 0.3995(5) 0.0666(13) Uani 1 1 d . . . . .
H40 H 0.663770 0.616317 0.484257 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7717(2) 0.3732(2) -0.0995(5) 0.0610(12) Uani 1 1 d . . . . .
C9 C 0.6624(2) 0.3634(3) -0.1898(5) 0.0592(12) Uani 1 1 d . . . . .
C5 C 0.8768(3) 0.3800(3) -0.0283(7) 0.0799(17) Uani 1 1 d . . . . .
H5A H 0.907610 0.391455 0.036877 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6925(3) 0.3390(3) 0.0462(6) 0.0696(14) Uani 1 1 d . . . . .
H15A H 0.704698 0.289542 0.038065 0.084 Uiso 1 1 calc R U . . .
H15B H 0.716872 0.359250 0.120735 0.084 Uiso 1 1 calc R U . . .
C7 C 0.8468(3) 0.3437(4) -0.2398(7) 0.0799(16) Uani 1 1 d . . . . .
H7 H 0.856263 0.330007 -0.321964 0.096 Uiso 1 1 calc R U . . .
C6 C 0.8914(3) 0.3553(4) -0.1441(7) 0.0800(17) Uani 1 1 d . . . . .
C16 C 0.6277(3) 0.3413(3) 0.0700(6) 0.0768(15) Uani 1 1 d . . . . .
H16 H 0.601518 0.309708 0.022310 0.092 Uiso 1 1 calc R U . . .
C43 C 0.8354(3) 0.6081(4) 1.0424(5) 0.0760(16) Uani 1 1 d . . . . .
H43A H 0.862100 0.569848 1.023049 0.114 Uiso 1 1 calc R U . . .
H43B H 0.795973 0.589000 1.054508 0.114 Uiso 1 1 calc R U . . .
H43C H 0.851905 0.631892 1.120521 0.114 Uiso 1 1 calc R U . . .
C10 C 0.6498(3) 0.2994(3) -0.2488(6) 0.0731(15) Uani 1 1 d . . . . .
H10 H 0.667763 0.257710 -0.213932 0.088 Uiso 1 1 calc R U . . .
C41 C 0.6161(3) 0.5789(4) 0.3360(6) 0.0768(16) Uani 1 1 d . . . . .
H41 H 0.617604 0.561864 0.251730 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6456(4) 0.7030(4) -0.2013(8) 0.096(2) Uani 1 1 d . . . . .
H23A H 0.686988 0.695776 -0.219649 0.144 Uiso 1 1 calc R U . . .
H23B H 0.638463 0.753146 -0.190015 0.144 Uiso 1 1 calc R U . . .
H23C H 0.618356 0.685237 -0.272429 0.144 Uiso 1 1 calc R U . . .
C21 C 0.6351(2) 0.6649(3) -0.0826(6) 0.0613(12) Uani 1 1 d . . . . .
C12 C 0.5858(3) 0.3574(4) -0.4086(6) 0.0781(17) Uani 1 1 d . . . . .
H12 H 0.559162 0.355472 -0.484440 0.094 Uiso 1 1 calc R U . . .
C36 C 0.78285(18) 0.33863(13) 0.3896(5) 0.0872(18) Uani 1 1 d G U . . .
H36 H 0.787169 0.289452 0.380451 0.105 Uiso 1 1 calc R U . . .
C37 C 0.82856(14) 0.38332(19) 0.3622(4) 0.0859(18) Uani 1 1 d G U . . .
H37 H 0.864136 0.364696 0.334351 0.103 Uiso 1 1 calc R U . . .
C38 C 0.82224(12) 0.45527(17) 0.3757(4) 0.0635(12) Uani 1 1 d G U . . .
C33 C 0.77019(13) 0.48252(13) 0.4165(3) 0.0526(10) Uani 1 1 d G U . . .
C34 C 0.72447(11) 0.43783(16) 0.4439(3) 0.0559(11) Uani 1 1 d G U . . .
H34 H 0.688902 0.456454 0.471759 0.067 Uiso 1 1 calc R U . . .
C35 C 0.73080(15) 0.36588(15) 0.4304(4) 0.0719(14) Uani 1 1 d G U . . .
H35 H 0.699550 0.335331 0.449156 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6105(3) 0.2969(4) -0.3593(7) 0.0794(17) Uani 1 1 d . . . . .
H11 H 0.601015 0.253376 -0.400161 0.095 Uiso 1 1 calc R U . . .
C42 C 0.5575(3) 0.5798(4) 0.3892(7) 0.0868(19) Uani 1 1 d . . . . .
H42A H 0.562497 0.599466 0.476572 0.104 Uiso 1 1 calc R U . . .
H42B H 0.529329 0.610206 0.336025 0.104 Uiso 1 1 calc DR U . . .
C22 C 0.5712(3) 0.6665(4) -0.0558(9) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.545767 0.650920 -0.131543 0.137 Uiso 1 1 calc R U . . .
H22B H 0.560250 0.714425 -0.034235 0.137 Uiso 1 1 calc R U . . .
H22C H 0.565706 0.635338 0.015807 0.137 Uiso 1 1 calc R U . . .
O9 O 0.9296(5) 0.4708(11) 0.2343(15) 0.131(5) Uani 0.508(13) 1 d D U P A 1
C17 C 0.6041(3) 0.3824(4) 0.1495(6) 0.0883(19) Uani 1 1 d . . . . .
H17 H 0.630147 0.413395 0.198869 0.106 Uiso 1 1 calc R U . . .
C24 C 0.6756(4) 0.6912(4) 0.0307(8) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.668063 0.664500 0.106751 0.136 Uiso 1 1 calc R U . . .
H24B H 0.667505 0.740947 0.044450 0.136 Uiso 1 1 calc R U . . .
H24C H 0.717343 0.685326 0.014292 0.136 Uiso 1 1 calc R U . . .
C01I C 0.9176(7) 0.5146(14) 0.3037(19) 0.104(5) Uani 0.508(13) 1 d D U P A 1
C19 C 0.9678(5) 0.3127(9) -0.2656(12) 0.166(6) Uani 1 1 d . . . . .
H19A H 0.955036 0.342159 -0.339553 0.248 Uiso 1 1 calc R U . . .
H19B H 0.948441 0.266863 -0.275851 0.248 Uiso 1 1 calc R U . . .
H19C H 1.011282 0.306737 -0.259045 0.248 Uiso 1 1 calc R U . . .
C18 C 0.5400(4) 0.3847(6) 0.1694(9) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.518504 0.347839 0.117002 0.131 Uiso 1 1 calc R U . . .
H18B H 0.535534 0.374539 0.260006 0.131 Uiso 1 1 calc R U . . .
C45 C 1.0465(9) 0.5197(12) 0.3311(19) 0.128(5) Uani 0.508(13) 1 d D U P A 1
H45A H 1.034819 0.481950 0.270716 0.191 Uiso 0.508(13) 1 calc R U P A 1
H45B H 1.038113 0.505608 0.416868 0.191 Uiso 0.508(13) 1 calc R U P A 1
H45C H 1.089341 0.529050 0.331143 0.191 Uiso 0.508(13) 1 calc R U P A 1
C47 C 1.0090(10) 0.556(2) 0.1530(19) 0.146(6) Uani 0.508(13) 1 d D U P A 1
H47A H 1.050202 0.547959 0.134481 0.219 Uiso 0.508(13) 1 calc R U P A 1
H47B H 0.989069 0.587550 0.088878 0.219 Uiso 0.508(13) 1 calc R U P A 1
H47C H 0.987580 0.511194 0.151024 0.219 Uiso 0.508(13) 1 calc R U P A 1
C44 C 1.0090(6) 0.5899(11) 0.2893(15) 0.119(4) Uani 0.508(13) 1 d D U P A 1
C46 C 1.0278(7) 0.6554(13) 0.367(2) 0.135(5) Uani 0.508(13) 1 d D U P A 1
H46A H 1.033961 0.643314 0.457736 0.202 Uiso 0.508(13) 1 calc R U P A 1
H46B H 0.996472 0.691026 0.353459 0.202 Uiso 0.508(13) 1 calc R U P A 1
H46C H 1.065089 0.673851 0.339623 0.202 Uiso 0.508(13) 1 calc R U P A 1
C49 C 1.0524(9) 0.5420(15) 0.369(2) 0.116(5) Uani 0.492(13) 1 d D U P A 2
H49A H 1.052282 0.493587 0.399464 0.174 Uiso 0.492(13) 1 calc R U P A 2
H49B H 1.042504 0.573739 0.436484 0.174 Uiso 0.492(13) 1 calc R U P A 2
H49C H 1.092116 0.553588 0.344375 0.174 Uiso 0.492(13) 1 calc R U P A 2
C48 C 1.0066(6) 0.5499(8) 0.2540(15) 0.095(4) Uani 0.492(13) 1 d D U P A 2
C51 C 1.0105(7) 0.5029(11) 0.1344(17) 0.100(4) Uani 0.492(13) 1 d D U P A 2
H51A H 1.052207 0.499759 0.115750 0.150 Uiso 0.492(13) 1 calc R U P A 2
H51B H 0.986322 0.523490 0.061212 0.150 Uiso 0.492(13) 1 calc R U P A 2
H51C H 0.995549 0.455973 0.150980 0.150 Uiso 0.492(13) 1 calc R U P A 2
C50 C 1.0058(8) 0.6260(9) 0.193(2) 0.116(5) Uani 0.492(13) 1 d D U P A 2
H50A H 1.007631 0.661248 0.260305 0.174 Uiso 0.492(13) 1 calc R U P A 2
H50B H 0.968891 0.632151 0.135684 0.174 Uiso 0.492(13) 1 calc R U P A 2
H50C H 1.040265 0.631345 0.143757 0.174 Uiso 0.492(13) 1 calc R U P A 2
C52 C 0.9187(7) 0.4868(9) 0.318(2) 0.085(4) Uani 0.492(13) 1 d D U P A 2
O01G O 0.9374(4) 0.4292(5) 0.3074(12) 0.080(3) Uani 0.492(13) 1 d D U P A 2
O8 O 0.9452(5) 0.5482(7) 0.2951(14) 0.089(3) Uani 0.492(13) 1 d D U P A 2


_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
O10 C30 1.361(5) . ?
O10 C43 1.425(7) . ?
O2 C20 1.301(7) . ?
O2 C21 1.477(6) . ?
O1 C1 1.210(6) . ?
O7 C25 1.204(7) . ?
O3 C20 1.205(7) . ?
N2 C1 1.406(7) . ?
N2 C14 1.431(7) . ?
N2 C20 1.404(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(6) . ?
C29 C30 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(6) . ?
C30 C31 1.394(7) . ?
O5 H5 0.8400 . ?
O5 C18 1.435(12) . ?
N1 C25 1.416(7) . ?
N1 C38 1.407(6) . ?
N1 C01I 1.422(14) . ?
N1 C52 1.452(15) . ?
O6 H6 0.8795 . ?
O6 C42 1.423(9) . ?
C32 H32 0.9500 . ?
C32 C27 1.401(7) . ?
C32 C31 1.364(7) . ?
C27 C26 1.538(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(8) . ?
C13 C12 1.394(9) . ?
C1 C2 1.540(7) . ?
C26 C39 1.543(7) . ?
C26 C25 1.532(6) . ?
C26 C33 1.505(6) . ?
O4 C6 1.380(8) . ?
O4 C19 1.422(14) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.380(8) . ?
C4 C5 1.386(9) . ?
C14 C9 1.368(7) . ?
C8 H8 0.9500 . ?
C8 C3 1.380(8) . ?
C8 C7 1.384(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.492(8) . ?
C2 C3 1.541(8) . ?
C2 C9 1.504(8) . ?
C2 C15 1.543(8) . ?
O00T C01I 1.36(2) . ?
O00T C44 1.523(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.308(8) . ?
C9 C10 1.388(8) . ?
C5 H5A 0.9500 . ?
C5 C6 1.379(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.366(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.301(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.487(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.487(9) . ?
C21 C22 1.495(8) . ?
C21 C24 1.512(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.362(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O9 C01I 1.162(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.480(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.62(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C44 1.576(17) . ?
C44 C46 1.531(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.515(18) . ?
C48 C51 1.558(17) . ?
C48 C50 1.589(18) . ?
C48 O8 1.491(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 O01G 1.188(17) . ?
C52 O8 1.348(18) . ?

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
C30 O10 C43 117.0(4) . . ?
C20 O2 C21 121.8(4) . . ?
C1 N2 C14 109.8(4) . . ?
C20 N2 C1 126.4(4) . . ?
C20 N2 C14 123.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 119.0 . . ?
O10 C30 C29 124.3(4) . . ?
O10 C30 C31 116.5(4) . . ?
C29 C30 C31 119.2(4) . . ?
C18 O5 H5 109.5 . . ?
C25 N1 C01I 115.4(11) . . ?
C25 N1 C52 136.6(8) . . ?
C38 N1 C25 109.9(4) . . ?
C38 N1 C01I 134.4(11) . . ?
C38 N1 C52 113.4(8) . . ?
C42 O6 H6 94.1 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C27 121.4(4) . . ?
C28 C27 C32 117.4(4) . . ?
C28 C27 C26 122.1(4) . . ?
C32 C27 C26 120.3(4) . . ?
C14 C13 H13 121.0 . . ?
C14 C13 C12 118.0(6) . . ?
C12 C13 H13 121.0 . . ?
O1 C1 N2 127.0(5) . . ?
O1 C1 C2 125.0(5) . . ?
N2 C1 C2 108.0(4) . . ?
C27 C26 C39 113.5(4) . . ?
C25 C26 C27 105.6(3) . . ?
C25 C26 C39 107.3(4) . . ?
C33 C26 C27 113.4(4) . . ?
C33 C26 C39 114.1(4) . . ?
C33 C26 C25 101.6(4) . . ?
C6 O4 C19 117.2(8) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C13 C14 N2 129.5(5) . . ?
C13 C14 C9 121.6(5) . . ?
C9 C14 N2 108.9(4) . . ?
C3 C8 H8 118.7 . . ?
C3 C8 C7 122.6(6) . . ?
C7 C8 H8 118.7 . . ?
O2 C20 N2 111.2(4) . . ?
O3 C20 O2 127.5(5) . . ?
O3 C20 N2 121.3(5) . . ?
C26 C39 H39A 108.6 . . ?
C26 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C26 114.8(4) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
O7 C25 N1 126.1(5) . . ?
O7 C25 C26 126.0(5) . . ?
N1 C25 C26 108.0(4) . . ?
C1 C2 C3 107.0(4) . . ?
C1 C2 C15 108.3(4) . . ?
C3 C2 C15 111.9(5) . . ?
C9 C2 C1 101.1(4) . . ?
C9 C2 C3 113.8(4) . . ?
C9 C2 C15 113.8(5) . . ?
C01I O00T C44 122.5(13) . . ?
C39 C40 H40 117.5 . . ?
C41 C40 C39 125.0(6) . . ?
C41 C40 H40 117.5 . . ?
C4 C3 C2 121.9(5) . . ?
C8 C3 C4 116.6(5) . . ?
C8 C3 C2 121.4(5) . . ?
C14 C9 C2 111.4(4) . . ?
C14 C9 C10 119.9(5) . . ?
C10 C9 C2 128.6(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C2 C15 H15A 108.9 . . ?
C2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C2 113.2(5) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(6) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 O4 115.6(7) . . ?
C7 C6 O4 125.3(7) . . ?
C7 C6 C5 119.1(6) . . ?
C15 C16 H16 116.9 . . ?
C17 C16 C15 126.2(7) . . ?
C17 C16 H16 116.9 . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C40 C41 H41 118.4 . . ?
C40 C41 C42 123.2(6) . . ?
C42 C41 H41 118.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
O2 C21 C23 110.3(5) . . ?
O2 C21 C22 109.3(5) . . ?
O2 C21 C24 101.3(4) . . ?
C23 C21 C22 112.8(6) . . ?
C23 C21 C24 111.6(6) . . ?
C22 C21 C24 110.9(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 N1 130.6(3) . . ?
C33 C38 N1 109.4(3) . . ?
C33 C38 C37 120.0 . . ?
C38 C33 C26 110.4(2) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C26 129.5(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
O6 C42 C41 110.6(6) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17 117.4 . . ?
C16 C17 C18 125.3(8) . . ?
C18 C17 H17 117.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O00T C01I N1 114.2(12) . . ?
O9 C01I N1 117.6(15) . . ?
O9 C01I O00T 127.7(15) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C18 C17 112.2(8) . . ?
O5 C18 H18A 109.2 . . ?
O5 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
O00T C44 C45 102.9(15) . . ?
O00T C44 C47 106.4(11) . . ?
O00T C44 C46 101.5(11) . . ?
C47 C44 C45 81.9(17) . . ?
C46 C44 C45 115.0(15) . . ?
C46 C44 C47 143.0(19) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C49 C48 C51 119.9(16) . . ?
C49 C48 C50 113.3(16) . . ?
C51 C48 C50 101.3(14) . . ?
O8 C48 C49 110.0(14) . . ?
O8 C48 C51 110.8(11) . . ?
O8 C48 C50 99.6(11) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O01G C52 N1 130.2(14) . . ?
O01G C52 O8 128.3(12) . . ?
O8 C52 N1 101.4(12) . . ?
C52 O8 C48 120.8(12) . . ?

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
O10 C30 C31 C32 178.0(4) . . . . ?
O1 C1 C2 C3 -68.9(7) . . . . ?
O1 C1 C2 C9 171.7(5) . . . . ?
O1 C1 C2 C15 51.8(8) . . . . ?
N2 C1 C2 C3 111.1(5) . . . . ?
N2 C1 C2 C9 -8.3(5) . . . . ?
N2 C1 C2 C15 -128.2(5) . . . . ?
N2 C14 C9 C2 -4.7(6) . . . . ?
N2 C14 C9 C10 177.9(5) . . . . ?
C29 C28 C27 C32 -1.1(6) . . . . ?
C29 C28 C27 C26 174.3(4) . . . . ?
C29 C30 C31 C32 -1.7(7) . . . . ?
C28 C29 C30 O10 -177.5(4) . . . . ?
C28 C29 C30 C31 2.2(7) . . . . ?
C28 C27 C26 C39 129.3(5) . . . . ?
C28 C27 C26 C25 -113.4(5) . . . . ?
C28 C27 C26 C33 -3.0(5) . . . . ?
C30 C29 C28 C27 -0.8(7) . . . . ?
N1 C38 C33 C26 -3.6(4) . . . . ?
N1 C38 C33 C34 179.3(4) . . . . ?
N1 C52 O8 C48 -179.3(13) . . . . ?
C32 C27 C26 C39 -55.4(5) . . . . ?
C32 C27 C26 C25 61.9(5) . . . . ?
C32 C27 C26 C33 172.2(4) . . . . ?
C27 C32 C31 C30 -0.2(7) . . . . ?
C27 C26 C39 C40 -56.7(6) . . . . ?
C27 C26 C25 O7 -70.0(6) . . . . ?
C27 C26 C25 N1 110.1(5) . . . . ?
C27 C26 C33 C38 -105.5(3) . . . . ?
C27 C26 C33 C34 71.3(4) . . . . ?
C13 C14 C9 C2 174.7(5) . . . . ?
C13 C14 C9 C10 -2.7(8) . . . . ?
C13 C12 C11 C10 -0.3(10) . . . . ?
C1 N2 C14 C13 179.6(5) . . . . ?
C1 N2 C14 C9 -1.1(5) . . . . ?
C1 N2 C20 O2 5.2(7) . . . . ?
C1 N2 C20 O3 -174.6(6) . . . . ?
C1 C2 C3 C4 67.0(6) . . . . ?
C1 C2 C3 C8 -113.4(5) . . . . ?
C1 C2 C9 C14 7.9(5) . . . . ?
C1 C2 C9 C10 -175.0(5) . . . . ?
C1 C2 C15 C16 64.8(6) . . . . ?
C26 C39 C40 C41 -124.0(7) . . . . ?
C26 C33 C34 C35 -176.6(4) . . . . ?
C31 C32 C27 C28 1.6(7) . . . . ?
C31 C32 C27 C26 -173.9(4) . . . . ?
C4 C5 C6 O4 -176.3(6) . . . . ?
C4 C5 C6 C7 4.6(9) . . . . ?
C14 N2 C1 O1 -173.8(5) . . . . ?
C14 N2 C1 C2 6.2(5) . . . . ?
C14 N2 C20 O2 178.1(4) . . . . ?
C14 N2 C20 O3 -1.7(8) . . . . ?
C14 C13 C12 C11 -1.6(9) . . . . ?
C14 C9 C10 C11 0.6(8) . . . . ?
C8 C7 C6 O4 176.4(6) . . . . ?
C8 C7 C6 C5 -4.5(10) . . . . ?
C20 O2 C21 C23 -60.2(7) . . . . ?
C20 O2 C21 C22 64.4(7) . . . . ?
C20 O2 C21 C24 -178.4(5) . . . . ?
C20 N2 C1 O1 -0.1(9) . . . . ?
C20 N2 C1 C2 179.9(5) . . . . ?
C20 N2 C14 C13 5.6(8) . . . . ?
C20 N2 C14 C9 -175.0(5) . . . . ?
C39 C26 C25 O7 51.3(7) . . . . ?
C39 C26 C25 N1 -128.5(5) . . . . ?
C39 C26 C33 C38 122.4(3) . . . . ?
C39 C26 C33 C34 -60.7(5) . . . . ?
C39 C40 C41 C42 -178.8(6) . . . . ?
C25 N1 C38 C37 176.9(3) . . . . ?
C25 N1 C38 C33 -2.2(4) . . . . ?
C25 N1 C01I O00T 26(2) . . . . ?
C25 N1 C01I O9 -146(2) . . . . ?
C25 N1 C52 O01G 177.0(17) . . . . ?
C25 N1 C52 O8 -6(3) . . . . ?
C25 C26 C39 C40 -172.9(5) . . . . ?
C25 C26 C33 C38 7.3(4) . . . . ?
C25 C26 C33 C34 -175.9(3) . . . . ?
C2 C9 C10 C11 -176.3(5) . . . . ?
C2 C15 C16 C17 -99.8(8) . . . . ?
C40 C41 C42 O6 -119.8(8) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C3 C8 C7 C6 1.2(9) . . . . ?
C3 C2 C9 C14 -106.4(5) . . . . ?
C3 C2 C9 C10 70.7(7) . . . . ?
C3 C2 C15 C16 -177.5(5) . . . . ?
C9 C2 C3 C4 177.8(5) . . . . ?
C9 C2 C3 C8 -2.6(7) . . . . ?
C9 C2 C15 C16 -46.8(7) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C5 C4 C3 C8 -2.0(8) . . . . ?
C5 C4 C3 C2 177.6(5) . . . . ?
C15 C2 C3 C4 -51.5(6) . . . . ?
C15 C2 C3 C8 128.2(5) . . . . ?
C15 C2 C9 C14 123.8(5) . . . . ?
C15 C2 C9 C10 -59.1(7) . . . . ?
C15 C16 C17 C18 178.7(7) . . . . ?
C7 C8 C3 C4 2.1(8) . . . . ?
C7 C8 C3 C2 -177.6(5) . . . . ?
C16 C17 C18 O5 -117.3(9) . . . . ?
C43 O10 C30 C29 2.8(7) . . . . ?
C43 O10 C30 C31 -176.9(5) . . . . ?
C21 O2 C20 O3 4.5(9) . . . . ?
C21 O2 C20 N2 -175.3(4) . . . . ?
C12 C13 C14 N2 -177.6(5) . . . . ?
C12 C13 C14 C9 3.1(8) . . . . ?
C36 C37 C38 N1 -179.1(4) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C38 C33 C26 177.2(3) . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C38 N1 C25 O7 -172.9(5) . . . . ?
C38 N1 C25 C26 7.0(5) . . . . ?
C38 N1 C01I O00T -160.8(11) . . . . ?
C38 N1 C01I O9 27(3) . . . . ?
C38 N1 C52 O01G 0(3) . . . . ?
C38 N1 C52 O8 176.8(12) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 C26 C39 C40 75.4(5) . . . . ?
C33 C26 C25 O7 171.4(5) . . . . ?
C33 C26 C25 N1 -8.5(5) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C01I N1 C25 O7 1.9(12) . . . . ?
C01I N1 C25 C26 -178.3(10) . . . . ?
C01I N1 C38 C37 3.5(14) . . . . ?
C01I N1 C38 C33 -175.6(13) . . . . ?
C01I O00T C44 C45 -50.3(19) . . . . ?
C01I O00T C44 C47 35(3) . . . . ?
C01I O00T C44 C46 -169.6(19) . . . . ?
C19 O4 C6 C5 173.2(9) . . . . ?
C19 O4 C6 C7 -7.8(13) . . . . ?
C44 O00T C01I N1 -179.7(16) . . . . ?
C44 O00T C01I O9 -8(4) . . . . ?
C49 C48 O8 C52 -81(2) . . . . ?
C51 C48 O8 C52 54(2) . . . . ?
C50 C48 O8 C52 160(2) . . . . ?
C52 N1 C25 O7 9.6(17) . . . . ?
C52 N1 C25 C26 -170.5(15) . . . . ?
C52 N1 C38 C37 -5.0(12) . . . . ?
C52 N1 C38 C33 175.9(11) . . . . ?
O01G C52 O8 C48 -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
