# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_20220728bl_0m
_database_code_depnum_ccdc_archive 'CCDC 2202374'
loop_
_audit_author_name
_audit_author_address
'xia wang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 N3 O7'
_chemical_formula_sum            'C24 H33 N3 O7'
_chemical_formula_weight         475.53
_chemical_absolute_configuration rmad
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.4813(16)
_cell_length_b                   10.5048(16)
_cell_length_c                   13.991(2)
_cell_angle_alpha                97.915(6)
_cell_angle_beta                 92.615(6)
_cell_angle_gamma                118.101(6)
_cell_volume                     1335.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      51.694
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8759.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45082
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         65.108
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                8482
_reflns_number_total             12815
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.043(5)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1066P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C40(H40A,H40B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), C6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C31(H31), C27(H27),
 C33(H33), C8(H8), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C37(H37A,H37B,
 H37C), C01H(H01A,H01B,H01C), C23(H23A,H23B,H23C), C01J(H01D,H01E,H01F),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C01N(H01G,H01H,H01I), C41(H41A,H41B,
 H41C), C17(H17A,H17B,H17C), C44(H44A,H44B,H44C), C20(H20A,H20B,H20C)
;
_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
O2 O 0.6059(3) 0.1902(2) 0.22557(17) 0.0755(6) Uani 1 1 d . . . . .
O3 O 0.5109(3) 0.2097(3) 0.36443(19) 0.0833(7) Uani 1 1 d . . . . .
O13 O 0.5828(3) 0.3782(3) 0.8858(2) 0.1035(9) Uani 1 1 d . . . . .
O1 O 0.3874(3) 0.5635(3) 0.1975(2) 0.0997(8) Uani 1 1 d . . . . .
O14 O 0.8683(3) 0.4295(3) 0.7981(2) 0.0942(8) Uani 1 1 d . . . . .
O5 O 0.2885(3) 0.2297(3) 0.1489(2) 0.0998(8) Uani 1 1 d . . . . .
O11 O 0.4749(2) 0.6236(3) 0.8215(2) 0.0868(7) Uani 1 1 d . . . . .
N3 N 0.3040(3) 0.2903(3) 0.40266(19) 0.0684(6) Uani 1 1 d . . . . .
H3 H 0.363508 0.276218 0.438411 0.082 Uiso 1 1 calc R U . . .
N1 N 0.5818(2) 0.3892(2) 0.27286(18) 0.0610(5) Uani 1 1 d . . . . .
O10 O 0.4019(3) 0.4598(3) 0.6809(2) 0.1019(9) Uani 1 1 d . . . . .
O4 O 0.1483(3) 0.0993(3) 0.2548(2) 0.0957(8) Uani 1 1 d . . . . .
O8 O 0.3223(3) 0.0254(3) 0.5388(2) 0.1044(9) Uani 1 1 d . . . . .
O7 O 0.1593(3) 0.2148(3) 0.5126(2) 0.0901(7) Uani 1 1 d . . . . .
O6 O 0.1055(3) 0.3275(4) 0.4039(3) 0.1080(10) Uani 1 1 d . . . . .
N6 N 0.6390(3) 0.5802(3) 0.74807(18) 0.0644(6) Uani 1 1 d . . . . .
N2 N 0.3335(3) 0.3236(3) 0.30992(19) 0.0676(6) Uani 1 1 d . . . . .
N4 N 0.4594(3) 0.2307(3) 0.6389(2) 0.0763(7) Uani 1 1 d . . . . .
H4A H 0.413240 0.265180 0.608181 0.092 Uiso 1 1 calc R U . . .
C1 C 0.7866(3) 0.4561(3) 0.1690(2) 0.0626(6) Uani 1 1 d . . . . .
C21 C 0.5619(3) 0.2558(3) 0.2938(2) 0.0633(7) Uani 1 1 d . . . . .
N5 N 0.5572(3) 0.3155(3) 0.72152(19) 0.0724(7) Uani 1 1 d . . . . .
C00L C 0.4957(3) 0.5481(4) 0.7449(3) 0.0734(8) Uani 1 1 d . . . . .
O9 O 0.5096(4) 0.0408(4) 0.6339(4) 0.1383(16) Uani 1 1 d . . . . .
O12 O 0.3881(4) 0.1715(3) 0.8062(2) 0.1215(12) Uani 1 1 d . . . . .
C10 C 0.4676(4) 0.5123(4) 0.2092(3) 0.0767(8) Uani 1 1 d . . . . .
C6 C 0.8222(3) 0.4666(4) 0.0750(2) 0.0711(7) Uani 1 1 d . . . . .
H6 H 0.755851 0.462683 0.026686 0.085 Uiso 1 1 calc R U . . .
C2 C 0.8875(4) 0.4609(4) 0.2402(2) 0.0734(8) Uani 1 1 d . . . . .
H2 H 0.865433 0.453717 0.303507 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7705(3) 0.8400(3) 0.8396(2) 0.0706(7) Uani 1 1 d . . . . .
C34 C 0.8088(3) 0.5043(4) 0.7916(3) 0.0719(7) Uani 1 1 d . . . . .
C36 C 0.7208(4) 0.4658(5) 0.6132(3) 0.0833(9) Uani 1 1 d . . . . .
H36 H 0.634034 0.438360 0.567954 0.100 Uiso 1 1 calc R U . . .
C3 C 1.0191(4) 0.4761(5) 0.2167(3) 0.0869(10) Uani 1 1 d . . . . .
H3A H 1.085330 0.477852 0.264122 0.104 Uiso 1 1 calc R U . . .
C18 C 0.2578(4) 0.2163(4) 0.2295(3) 0.0787(9) Uani 1 1 d . . . . .
C7 C 0.6489(3) 0.4506(3) 0.1932(2) 0.0626(6) Uani 1 1 d . . . . .
C42 C 0.5119(4) 0.2936(4) 0.8121(3) 0.0872(10) Uani 1 1 d . . . . .
C32 C 0.7541(3) 0.6917(3) 0.8146(2) 0.0653(7) Uani 1 1 d . . . . .
C39 C 0.4371(5) 0.0922(5) 0.6068(3) 0.0938(11) Uani 1 1 d . . . . .
C12 C 0.5391(4) 0.5614(3) 0.3922(3) 0.0782(9) Uani 1 1 d . . . . .
H12 H 0.549102 0.513943 0.445491 0.094 Uiso 1 1 calc R U . . .
C38 C 0.8359(6) 0.6211(6) 0.6039(4) 0.1176(16) Uani 1 1 d . . . . .
H38A H 0.802934 0.689554 0.627175 0.176 Uiso 1 1 calc R U . . .
H38B H 0.850908 0.624486 0.536953 0.176 Uiso 1 1 calc R U . . .
H38C H 0.925942 0.646609 0.641914 0.176 Uiso 1 1 calc R U . . .
C11 C 0.4744(3) 0.4424(3) 0.2991(2) 0.0635(6) Uani 1 1 d . . . . .
C4 C 1.0537(4) 0.4890(5) 0.1234(3) 0.0901(10) Uani 1 1 d . . . . .
H4 H 1.144071 0.501933 0.108234 0.108 Uiso 1 1 calc R U . . .
C5 C 0.9543(4) 0.4826(5) 0.0529(3) 0.0846(9) Uani 1 1 d . . . . .
H5 H 0.976890 0.489179 -0.010331 0.102 Uiso 1 1 calc R U . . .
C31 C 0.7136(4) 0.8963(4) 0.7768(3) 0.0856(9) Uani 1 1 d . . . . .
H31 H 0.658133 0.837287 0.718468 0.103 Uiso 1 1 calc R U . . .
C35 C 0.6759(3) 0.4595(3) 0.7157(2) 0.0649(7) Uani 1 1 d . . . . .
C15 C 0.1807(4) 0.2807(4) 0.4352(3) 0.0771(8) Uani 1 1 d . . . . .
C14 C 0.6923(5) 0.6838(4) 0.3835(4) 0.1012(12) Uani 1 1 d . . . . .
H14A H 0.754955 0.641946 0.369761 0.152 Uiso 1 1 calc R U . . .
H14B H 0.730937 0.753016 0.443483 0.152 Uiso 1 1 calc R U . . .
H14C H 0.686641 0.732833 0.331668 0.152 Uiso 1 1 calc R U . . .
C27 C 0.8516(5) 0.9304(4) 0.9260(3) 0.0896(10) Uani 1 1 d . . . . .
H27 H 0.889060 0.894047 0.970153 0.108 Uiso 1 1 calc R U . . .
C13 C 0.4415(6) 0.6288(5) 0.4212(4) 0.1017(12) Uani 1 1 d . . . . .
H13A H 0.430958 0.678125 0.370984 0.153 Uiso 1 1 calc R U . . .
H13B H 0.485188 0.697848 0.481020 0.153 Uiso 1 1 calc R U . . .
H13C H 0.347418 0.552553 0.429699 0.153 Uiso 1 1 calc R U . . .
C33 C 0.8529(3) 0.6501(3) 0.8405(2) 0.0734(8) Uani 1 1 d . . . . .
H33 H 0.937422 0.708134 0.883826 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5987(5) 0.0483(4) 0.2325(3) 0.0885(10) Uani 1 1 d . . . . .
C8 C 0.5828(3) 0.5181(4) 0.1553(3) 0.0786(9) Uani 1 1 d . . . . .
H8 H 0.608269 0.562752 0.101102 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8778(6) 1.0730(5) 0.9477(4) 0.1089(14) Uani 1 1 d . . . . .
H28 H 0.934468 1.133203 1.005265 0.131 Uiso 1 1 calc R U . . .
C37 C 0.7782(6) 0.3584(7) 0.5810(4) 0.1139(15) Uani 1 1 d . . . . .
H37A H 0.784143 0.350559 0.512392 0.171 Uiso 1 1 calc R U . . .
H37B H 0.713100 0.263691 0.595154 0.171 Uiso 1 1 calc R U . . .
H37C H 0.873326 0.393914 0.615509 0.171 Uiso 1 1 calc R U . . .
C29 C 0.8198(6) 1.1259(5) 0.8839(4) 0.1081(14) Uani 1 1 d . . . . .
H29 H 0.836679 1.222004 0.898535 0.130 Uiso 1 1 calc R U . . .
C01H C 0.3641(7) 0.7148(7) 0.9307(5) 0.143(2) Uani 1 1 d . . . . .
H01A H 0.426329 0.813084 0.921064 0.214 Uiso 1 1 calc R U . . .
H01B H 0.413208 0.690586 0.978819 0.214 Uiso 1 1 calc R U . . .
H01C H 0.275776 0.707658 0.952308 0.214 Uiso 1 1 calc R U . . .
C23 C 0.4431(6) -0.0678(5) 0.2181(5) 0.1225(17) Uani 1 1 d . . . . .
H23A H 0.395847 -0.051516 0.271954 0.184 Uiso 1 1 calc R U . . .
H23B H 0.437748 -0.162220 0.213950 0.184 Uiso 1 1 calc R U . . .
H23C H 0.395346 -0.064573 0.158947 0.184 Uiso 1 1 calc R U . . .
C01J C 0.2283(6) 0.4554(7) 0.8481(6) 0.138(2) Uani 1 1 d . . . . .
H01D H 0.136500 0.447326 0.862909 0.208 Uiso 1 1 calc R U . . .
H01E H 0.271234 0.432587 0.900656 0.208 Uiso 1 1 calc R U . . .
H01F H 0.213024 0.388069 0.789411 0.208 Uiso 1 1 calc R U . . .
C24 C 0.6726(8) 0.0297(7) 0.1431(5) 0.1277(18) Uani 1 1 d . . . . .
H24A H 0.633202 0.051903 0.088424 0.192 Uiso 1 1 calc R U . . .
H24B H 0.654985 -0.069661 0.128507 0.192 Uiso 1 1 calc R U . . .
H24C H 0.775624 0.095225 0.156676 0.192 Uiso 1 1 calc R U . . .
C25 C 0.6854(7) 0.0601(6) 0.3248(4) 0.1144(15) Uani 1 1 d . . . . .
H25A H 0.780203 0.144718 0.331893 0.172 Uiso 1 1 calc R U . . .
H25B H 0.695554 -0.026414 0.322427 0.172 Uiso 1 1 calc R U . . .
H25C H 0.635996 0.069649 0.379237 0.172 Uiso 1 1 calc R U . . .
C30 C 0.7374(6) 1.0379(5) 0.7988(4) 0.1036(12) Uani 1 1 d . . . . .
H30 H 0.697460 1.073792 0.755945 0.124 Uiso 1 1 calc R U . . .
C01N C 0.2742(7) 0.6526(8) 0.7520(6) 0.137(2) Uani 1 1 d . . . . .
H01G H 0.344776 0.750385 0.746200 0.205 Uiso 1 1 calc R U . . .
H01H H 0.183448 0.649896 0.763444 0.205 Uiso 1 1 calc R U . . .
H01I H 0.259943 0.586389 0.692870 0.205 Uiso 1 1 calc R U . . .
C01O C 0.3276(4) 0.6077(5) 0.8345(4) 0.1074(15) Uani 1 1 d . . . . .
C16 C 0.0372(6) 0.2013(7) 0.5617(4) 0.1197(17) Uani 1 1 d . . . . .
H16A H -0.047748 0.170628 0.515028 0.144 Uiso 1 1 calc R U . . .
H16B H 0.059717 0.294241 0.601593 0.144 Uiso 1 1 calc R U . . .
C19 C 0.0554(7) -0.0148(6) 0.1745(5) 0.139(2) Uani 1 1 d . . . . .
H19A H 0.002170 0.020334 0.137134 0.166 Uiso 1 1 calc R U . . .
H19B H 0.114955 -0.038240 0.132136 0.166 Uiso 1 1 calc R U . . .
C40 C 0.2841(7) -0.1209(6) 0.4916(6) 0.143(2) Uani 1 1 d . . . . .
H40A H 0.359416 -0.116868 0.452277 0.171 Uiso 1 1 calc R U . . .
H40B H 0.278977 -0.179738 0.540433 0.171 Uiso 1 1 calc R U . . .
C43 C 0.3360(9) 0.1411(8) 0.9035(6) 0.164(3) Uani 1 1 d . . . . .
H43A H 0.407764 0.134185 0.945576 0.197 Uiso 1 1 calc R U . . .
H43B H 0.318308 0.218391 0.935179 0.197 Uiso 1 1 calc R U . . .
C41 C 0.1532(9) -0.1856(11) 0.4338(8) 0.197(4) Uani 1 1 d . . . . .
H41A H 0.161755 -0.134687 0.380448 0.295 Uiso 1 1 calc R U . . .
H41B H 0.080329 -0.181390 0.471207 0.295 Uiso 1 1 calc R U . . .
H41C H 0.125535 -0.286188 0.409074 0.295 Uiso 1 1 calc R U . . .
C17 C 0.0101(12) 0.0891(14) 0.6228(9) 0.216(5) Uani 1 1 d . . . . .
H17A H -0.031095 -0.005870 0.582123 0.324 Uiso 1 1 calc R U . . .
H17B H -0.056638 0.089754 0.667430 0.324 Uiso 1 1 calc R U . . .
H17C H 0.100371 0.110623 0.658606 0.324 Uiso 1 1 calc R U . . .
C44 C 0.2090(14) 0.0098(13) 0.8834(11) 0.231(6) Uani 1 1 d . . . . .
H44A H 0.211736 -0.048135 0.824976 0.347 Uiso 1 1 calc R U . . .
H44B H 0.127755 0.027614 0.874835 0.347 Uiso 1 1 calc R U . . .
H44C H 0.198594 -0.042028 0.936487 0.347 Uiso 1 1 calc R U . . .
C20 C -0.0406(10) -0.1377(7) 0.2055(8) 0.179(3) Uani 1 1 d . . . . .
H20A H -0.078926 -0.219464 0.152447 0.268 Uiso 1 1 calc R U . . .
H20B H -0.119012 -0.124317 0.228738 0.268 Uiso 1 1 calc R U . . .
H20C H 0.008095 -0.156390 0.257129 0.268 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
O2 C21 1.326(4) . ?
O2 C22 1.474(4) . ?
O3 C21 1.197(4) . ?
O13 C42 1.209(5) . ?
O1 C10 1.209(4) . ?
O14 C34 1.221(4) . ?
O5 C18 1.196(4) . ?
O11 C00L 1.332(4) . ?
O11 C01O 1.496(4) . ?
N3 H3 0.8600 . ?
N3 N2 1.400(4) . ?
N3 C15 1.354(4) . ?
N1 C21 1.391(3) . ?
N1 C7 1.412(4) . ?
N1 C11 1.513(4) . ?
O10 C00L 1.208(4) . ?
O4 C18 1.335(4) . ?
O4 C19 1.442(6) . ?
O8 C39 1.328(5) . ?
O8 C40 1.441(6) . ?
O7 C15 1.335(5) . ?
O7 C16 1.437(5) . ?
O6 C15 1.203(4) . ?
N6 C00L 1.373(4) . ?
N6 C32 1.400(4) . ?
N6 C35 1.511(4) . ?
N2 C18 1.376(4) . ?
N2 C11 1.448(4) . ?
N4 H4A 0.8600 . ?
N4 N5 1.389(4) . ?
N4 C39 1.364(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.398(4) . ?
C1 C7 1.474(4) . ?
N5 C42 1.384(5) . ?
N5 C35 1.453(4) . ?
O9 C39 1.196(5) . ?
O12 C42 1.314(5) . ?
O12 C43 1.509(8) . ?
C10 C11 1.557(5) . ?
C10 C8 1.434(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C26 C32 1.474(5) . ?
C26 C31 1.380(5) . ?
C26 C27 1.384(5) . ?
C34 C35 1.549(4) . ?
C34 C33 1.429(5) . ?
C36 H36 0.9800 . ?
C36 C38 1.534(7) . ?
C36 C35 1.531(5) . ?
C36 C37 1.537(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(6) . ?
C7 C8 1.340(4) . ?
C32 C33 1.352(4) . ?
C12 H12 0.9800 . ?
C12 C11 1.546(5) . ?
C12 C14 1.537(6) . ?
C12 C13 1.534(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.374(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.375(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33 0.9300 . ?
C22 C23 1.488(7) . ?
C22 C24 1.538(7) . ?
C22 C25 1.501(7) . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.371(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.367(8) . ?
C01H H01A 0.9600 . ?
C01H H01B 0.9600 . ?
C01H H01C 0.9600 . ?
C01H C01O 1.533(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C01J H01D 0.9600 . ?
C01J H01E 0.9600 . ?
C01J H01F 0.9600 . ?
C01J C01O 1.487(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30 0.9300 . ?
C01N H01G 0.9600 . ?
C01N H01H 0.9600 . ?
C01N H01I 0.9600 . ?
C01N C01O 1.486(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.479(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.355(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.367(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.372(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C21 O2 C22 121.0(3) . . ?
C00L O11 C01O 121.5(3) . . ?
N2 N3 H3 120.5 . . ?
C15 N3 H3 120.5 . . ?
C15 N3 N2 119.1(3) . . ?
C21 N1 C7 124.5(2) . . ?
C21 N1 C11 120.2(2) . . ?
C7 N1 C11 109.1(2) . . ?
C18 O4 C19 114.8(4) . . ?
C39 O8 C40 116.9(4) . . ?
C15 O7 C16 116.4(3) . . ?
C00L N6 C32 125.4(3) . . ?
C00L N6 C35 119.7(2) . . ?
C32 N6 C35 109.0(2) . . ?
N3 N2 C11 119.0(2) . . ?
C18 N2 N3 119.1(2) . . ?
C18 N2 C11 117.4(3) . . ?
N5 N4 H4A 120.2 . . ?
C39 N4 H4A 120.2 . . ?
C39 N4 N5 119.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 119.7(2) . . ?
C2 C1 C7 121.4(3) . . ?
O2 C21 N1 110.8(2) . . ?
O3 C21 O2 126.3(2) . . ?
O3 C21 N1 123.0(3) . . ?
N4 N5 C35 119.2(3) . . ?
C42 N5 N4 118.9(3) . . ?
C42 N5 C35 116.9(3) . . ?
O11 C00L N6 111.3(3) . . ?
O10 C00L O11 125.5(3) . . ?
O10 C00L N6 123.1(3) . . ?
C42 O12 C43 113.7(4) . . ?
O1 C10 C11 123.2(3) . . ?
O1 C10 C8 129.5(3) . . ?
C8 C10 C11 106.8(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C31 C26 C32 122.0(3) . . ?
C31 C26 C27 118.0(3) . . ?
C27 C26 C32 119.9(3) . . ?
O14 C34 C35 123.6(3) . . ?
O14 C34 C33 129.0(3) . . ?
C33 C34 C35 107.1(2) . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 109.0(4) . . ?
C35 C36 H36 107.7 . . ?
C35 C36 C38 111.7(3) . . ?
C35 C36 C37 112.9(4) . . ?
C37 C36 H36 107.7 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
O5 C18 O4 126.2(3) . . ?
O5 C18 N2 123.2(3) . . ?
O4 C18 N2 110.6(3) . . ?
N1 C7 C1 121.7(2) . . ?
C8 C7 N1 110.9(3) . . ?
C8 C7 C1 126.7(3) . . ?
O13 C42 N5 121.9(3) . . ?
O13 C42 O12 126.3(4) . . ?
O12 C42 N5 111.7(3) . . ?
N6 C32 C26 122.0(3) . . ?
C33 C32 N6 111.2(3) . . ?
C33 C32 C26 126.2(3) . . ?
O8 C39 N4 108.0(3) . . ?
O9 C39 O8 125.9(4) . . ?
O9 C39 N4 126.1(3) . . ?
C11 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C11 111.7(3) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C11 113.5(3) . . ?
C13 C12 C14 109.7(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C11 C10 100.6(2) . . ?
N1 C11 C12 109.7(2) . . ?
N2 C11 N1 112.3(2) . . ?
N2 C11 C10 112.1(2) . . ?
N2 C11 C12 111.4(3) . . ?
C12 C11 C10 110.2(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.1(4) . . ?
C30 C31 H31 119.4 . . ?
N6 C35 C34 100.6(2) . . ?
N6 C35 C36 110.4(3) . . ?
N5 C35 N6 112.1(2) . . ?
N5 C35 C34 111.3(2) . . ?
N5 C35 C36 111.4(3) . . ?
C36 C35 C34 110.5(3) . . ?
O7 C15 N3 107.7(3) . . ?
O6 C15 N3 127.2(3) . . ?
O6 C15 O7 125.1(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 H33 124.9 . . ?
C32 C33 C34 110.3(3) . . ?
C32 C33 H33 124.9 . . ?
O2 C22 C23 109.0(3) . . ?
O2 C22 C24 99.8(3) . . ?
O2 C22 C25 110.6(3) . . ?
C23 C22 C24 109.9(5) . . ?
C23 C22 C25 115.2(4) . . ?
C25 C22 C24 111.2(4) . . ?
C10 C8 H8 124.4 . . ?
C7 C8 C10 111.1(3) . . ?
C7 C8 H8 124.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
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 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
C01O C01H H01A 109.5 . . ?
C01O C01H H01B 109.5 . . ?
C01O C01H H01C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H01D C01J H01E 109.5 . . ?
H01D C01J H01F 109.5 . . ?
H01E C01J H01F 109.5 . . ?
C01O C01J H01D 109.5 . . ?
C01O C01J H01E 109.5 . . ?
C01O C01J H01F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
H01G C01N H01H 109.5 . . ?
H01G C01N H01I 109.5 . . ?
H01H C01N H01I 109.5 . . ?
C01O C01N H01G 109.5 . . ?
C01O C01N H01H 109.5 . . ?
C01O C01N H01I 109.5 . . ?
O11 C01O C01H 100.3(4) . . ?
C01J C01O O11 109.1(4) . . ?
C01J C01O C01H 109.9(6) . . ?
C01N C01O O11 109.9(4) . . ?
C01N C01O C01H 112.8(5) . . ?
C01N C01O C01J 114.0(5) . . ?
O7 C16 H16A 110.6 . . ?
O7 C16 H16B 110.6 . . ?
O7 C16 C17 105.7(5) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
O4 C19 H19A 109.3 . . ?
O4 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 O4 111.6(6) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
O8 C40 H40A 109.4 . . ?
O8 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 O8 111.4(6) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
O12 C43 H43A 110.6 . . ?
O12 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 O12 105.5(7) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C10 C11 N1 176.4(3) . . . . ?
O1 C10 C11 N2 56.8(4) . . . . ?
O1 C10 C11 C12 -67.9(4) . . . . ?
O1 C10 C8 C7 178.3(4) . . . . ?
O14 C34 C35 N6 173.9(3) . . . . ?
O14 C34 C35 N5 54.9(4) . . . . ?
O14 C34 C35 C36 -69.5(4) . . . . ?
O14 C34 C33 C32 -178.4(4) . . . . ?
N3 N2 C18 O5 -170.4(3) . . . . ?
N3 N2 C18 O4 9.8(4) . . . . ?
N3 N2 C11 N1 94.1(3) . . . . ?
N3 N2 C11 C10 -153.5(3) . . . . ?
N3 N2 C11 C12 -29.4(3) . . . . ?
N1 C7 C8 C10 2.2(4) . . . . ?
N6 C32 C33 C34 -0.1(4) . . . . ?
N2 N3 C15 O7 165.4(3) . . . . ?
N2 N3 C15 O6 -17.4(6) . . . . ?
N4 N5 C42 O13 -168.1(4) . . . . ?
N4 N5 C42 O12 13.3(5) . . . . ?
N4 N5 C35 N6 95.5(3) . . . . ?
N4 N5 C35 C34 -152.6(3) . . . . ?
N4 N5 C35 C36 -28.7(4) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C7 C8 C10 -168.5(3) . . . . ?
C21 O2 C22 C23 69.5(5) . . . . ?
C21 O2 C22 C24 -175.4(4) . . . . ?
C21 O2 C22 C25 -58.2(5) . . . . ?
C21 N1 C7 C1 -46.1(4) . . . . ?
C21 N1 C7 C8 142.6(3) . . . . ?
C21 N1 C11 N2 -22.2(4) . . . . ?
C21 N1 C11 C10 -141.6(3) . . . . ?
C21 N1 C11 C12 102.2(3) . . . . ?
N5 N4 C39 O8 169.1(3) . . . . ?
N5 N4 C39 O9 -12.1(8) . . . . ?
C00L O11 C01O C01H 179.9(5) . . . . ?
C00L O11 C01O C01J 64.6(6) . . . . ?
C00L O11 C01O C01N -61.1(5) . . . . ?
C00L N6 C32 C26 -44.3(4) . . . . ?
C00L N6 C32 C33 143.8(3) . . . . ?
C00L N6 C35 N5 -23.2(4) . . . . ?
C00L N6 C35 C34 -141.6(3) . . . . ?
C00L N6 C35 C36 101.6(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C7 N1 157.0(3) . . . . ?
C6 C1 C7 C8 -33.2(5) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C7 N1 -27.4(4) . . . . ?
C2 C1 C7 C8 142.4(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C26 C32 C33 C34 -171.6(3) . . . . ?
C26 C31 C30 C29 0.6(7) . . . . ?
C26 C27 C28 C29 1.6(8) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C18 O4 C19 C20 171.6(7) . . . . ?
C18 N2 C11 N1 -61.9(3) . . . . ?
C18 N2 C11 C10 50.5(4) . . . . ?
C18 N2 C11 C12 174.5(3) . . . . ?
C7 N1 C21 O2 -4.0(4) . . . . ?
C7 N1 C21 O3 176.4(3) . . . . ?
C7 N1 C11 N2 131.3(3) . . . . ?
C7 N1 C11 C10 12.0(3) . . . . ?
C7 N1 C11 C12 -104.2(3) . . . . ?
C7 C1 C6 C5 175.2(3) . . . . ?
C7 C1 C2 C3 -175.5(3) . . . . ?
C42 N5 C35 N6 -59.1(4) . . . . ?
C42 N5 C35 C34 52.8(4) . . . . ?
C42 N5 C35 C36 176.7(3) . . . . ?
C42 O12 C43 C44 -178.8(9) . . . . ?
C32 N6 C00L O11 -8.3(5) . . . . ?
C32 N6 C00L O10 173.1(3) . . . . ?
C32 N6 C35 N5 131.1(2) . . . . ?
C32 N6 C35 C34 12.7(3) . . . . ?
C32 N6 C35 C36 -104.1(3) . . . . ?
C32 C26 C31 C30 -176.1(4) . . . . ?
C32 C26 C27 C28 175.0(4) . . . . ?
C39 O8 C40 C41 171.2(7) . . . . ?
C39 N4 N5 C42 -81.2(5) . . . . ?
C39 N4 N5 C35 124.7(4) . . . . ?
C38 C36 C35 N6 49.4(4) . . . . ?
C38 C36 C35 N5 174.6(4) . . . . ?
C38 C36 C35 C34 -61.0(4) . . . . ?
C11 N1 C21 O2 145.3(3) . . . . ?
C11 N1 C21 O3 -34.3(4) . . . . ?
C11 N1 C7 C1 161.7(2) . . . . ?
C11 N1 C7 C8 -9.6(4) . . . . ?
C11 N2 C18 O5 -14.4(5) . . . . ?
C11 N2 C18 O4 165.8(3) . . . . ?
C11 C10 C8 C7 5.8(4) . . . . ?
C31 C26 C32 N6 -25.3(5) . . . . ?
C31 C26 C32 C33 145.4(4) . . . . ?
C31 C26 C27 C28 -1.5(6) . . . . ?
C35 N6 C00L O11 141.4(3) . . . . ?
C35 N6 C00L O10 -37.1(5) . . . . ?
C35 N6 C32 C26 163.2(3) . . . . ?
C35 N6 C32 C33 -8.7(3) . . . . ?
C35 N5 C42 O13 -13.4(6) . . . . ?
C35 N5 C42 O12 168.0(4) . . . . ?
C35 C34 C33 C32 8.5(4) . . . . ?
C15 N3 N2 C18 -75.9(4) . . . . ?
C15 N3 N2 C11 128.5(3) . . . . ?
C15 O7 C16 C17 163.3(7) . . . . ?
C14 C12 C11 N1 51.9(3) . . . . ?
C14 C12 C11 N2 176.9(3) . . . . ?
C14 C12 C11 C10 -58.0(4) . . . . ?
C27 C26 C32 N6 158.3(3) . . . . ?
C27 C26 C32 C33 -31.1(5) . . . . ?
C27 C26 C31 C30 0.4(6) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C13 C12 C11 N1 176.5(3) . . . . ?
C13 C12 C11 N2 -58.4(4) . . . . ?
C13 C12 C11 C10 66.7(4) . . . . ?
C33 C34 C35 N6 -12.5(3) . . . . ?
C33 C34 C35 N5 -131.5(3) . . . . ?
C33 C34 C35 C36 104.2(3) . . . . ?
C22 O2 C21 O3 -1.6(5) . . . . ?
C22 O2 C21 N1 178.7(3) . . . . ?
C8 C10 C11 N1 -10.5(3) . . . . ?
C8 C10 C11 N2 -130.0(3) . . . . ?
C8 C10 C11 C12 105.3(3) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C37 C36 C35 N6 172.7(3) . . . . ?
C37 C36 C35 N5 -62.1(4) . . . . ?
C37 C36 C35 C34 62.3(4) . . . . ?
C01O O11 C00L O10 -1.6(6) . . . . ?
C01O O11 C00L N6 179.9(4) . . . . ?
C16 O7 C15 N3 176.6(4) . . . . ?
C16 O7 C15 O6 -0.7(6) . . . . ?
C19 O4 C18 O5 -4.4(7) . . . . ?
C19 O4 C18 N2 175.3(5) . . . . ?
C40 O8 C39 N4 177.0(5) . . . . ?
C40 O8 C39 O9 -1.8(9) . . . . ?
C43 O12 C42 O13 0.1(8) . . . . ?
C43 O12 C42 N5 178.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zhailele_0320_auto
_database_code_depnum_ccdc_archive 'CCDC 2250756'
loop_
_audit_author_name
_audit_author_address
'xia wang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H42 N4 O11'
_chemical_formula_weight         706.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.78147(11)
_cell_length_b                   14.09396(13)
_cell_length_c                   16.78114(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.9652(7)
_cell_angle_gamma                90
_cell_volume                     3686.92(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71352
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.117
_diffrn_reflns_theta_max         76.415
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7355
_reflns_number_gt                6676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+1.1021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7355
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40088(8) 0.58682(9) 0.48339(7) 0.0576(3) Uani 1 1 d . . . . .
O2 O 0.06887(15) 0.47270(19) 0.71950(11) 0.1170(7) Uani 1 1 d . . . . .
O3 O 0.01484(14) 0.35989(15) 0.63991(14) 0.1138(7) Uani 1 1 d . . . . .
O4 O 0.17869(8) 0.50306(8) 0.22251(7) 0.0596(3) Uani 1 1 d . . . . .
O5 O 0.25726(7) 0.36849(8) 0.22505(6) 0.0489(3) Uani 1 1 d . . . . .
O6 O 0.28804(8) 0.85886(8) 0.29077(7) 0.0557(3) Uani 1 1 d . . . . .
O7 O 0.35695(8) 0.76665(8) 0.39047(7) 0.0601(3) Uani 1 1 d . . . . .
O8 O 0.01462(11) 0.7384(2) 0.08909(12) 0.1233(8) Uani 1 1 d . . . . .
O9 O 0.13504(11) 0.67729(13) 0.05680(8) 0.0851(5) Uani 1 1 d . . . . .
O10 O 0.42059(8) 0.65366(9) 0.23373(8) 0.0587(3) Uani 1 1 d . . . . .
O11 O 0.42831(7) 0.51732(8) 0.30551(7) 0.0485(3) Uani 1 1 d . . . . .
N1 N 0.26375(8) 0.45594(8) 0.33739(7) 0.0391(3) Uani 1 1 d . . . . .
N2 N 0.06138(12) 0.42871(15) 0.65577(12) 0.0777(5) Uani 1 1 d . . . . .
N3 N 0.31823(7) 0.61428(8) 0.30993(7) 0.0383(3) Uani 1 1 d . . . . .
N4 N 0.27490(8) 0.69853(8) 0.28487(7) 0.0405(3) Uani 1 1 d . . . . .
C1 C 0.28813(9) 0.55185(10) 0.36987(8) 0.0378(3) Uani 1 1 d . . . . .
C2 C 0.36128(10) 0.52700(11) 0.44141(8) 0.0432(3) Uani 1 1 d . . . . .
C3 C 0.36364(11) 0.42528(11) 0.44759(9) 0.0478(4) Uani 1 1 d . . . . .
H3 H 0.398235 0.391162 0.487548 0.057 Uiso 1 1 calc R U . . .
C4 C 0.30845(10) 0.38670(10) 0.38711(8) 0.0421(3) Uani 1 1 d . . . . .
C5 C 0.21369(10) 0.59982(11) 0.40319(9) 0.0450(3) Uani 1 1 d . . . . .
H5A H 0.232340 0.662183 0.423163 0.054 Uiso 1 1 calc R U . . .
H5B H 0.166723 0.608729 0.359136 0.054 Uiso 1 1 calc R U . . .
C6 C 0.18042(10) 0.54651(11) 0.46987(9) 0.0436(3) Uani 1 1 d . . . . .
C7 C 0.20493(12) 0.57407(13) 0.54993(10) 0.0541(4) Uani 1 1 d . . . . .
H7 H 0.247361 0.619886 0.562218 0.065 Uiso 1 1 calc R U . . .
C8 C 0.16762(12) 0.53488(14) 0.61127(11) 0.0597(4) Uani 1 1 d . . . . .
H8 H 0.182844 0.555158 0.664312 0.072 Uiso 1 1 calc R U . . .
C9 C 0.10734(11) 0.46507(13) 0.59175(11) 0.0561(4) Uani 1 1 d . . . . .
C10 C 0.08450(11) 0.43166(13) 0.51439(12) 0.0580(4) Uani 1 1 d . . . . .
H10 H 0.045614 0.382010 0.503437 0.070 Uiso 1 1 calc R U . . .
C11 C 0.12089(10) 0.47387(12) 0.45300(11) 0.0511(4) Uani 1 1 d . . . . .
H11 H 0.105230 0.453286 0.400099 0.061 Uiso 1 1 calc R U . . .
C12 C 0.28809(11) 0.28487(11) 0.37516(9) 0.0471(4) Uani 1 1 d . . . . .
C13 C 0.35417(13) 0.21949(12) 0.37653(11) 0.0595(4) Uani 1 1 d . . . . .
H13 H 0.410970 0.239650 0.385524 0.071 Uiso 1 1 calc R U . . .
C14 C 0.33507(17) 0.12410(14) 0.36442(13) 0.0728(6) Uani 1 1 d . . . . .
H14 H 0.379359 0.080525 0.364644 0.087 Uiso 1 1 calc R U . . .
C15 C 0.25178(17) 0.09323(14) 0.35214(13) 0.0734(6) Uani 1 1 d . . . . .
H15 H 0.239633 0.029200 0.343125 0.088 Uiso 1 1 calc R U . . .
C16 C 0.18613(15) 0.15722(14) 0.35318(13) 0.0700(5) Uani 1 1 d . . . . .
H16 H 0.129594 0.136225 0.346541 0.084 Uiso 1 1 calc R U . . .
C17 C 0.20422(13) 0.25271(12) 0.36409(11) 0.0583(4) Uani 1 1 d . . . . .
H17 H 0.159577 0.295796 0.363986 0.070 Uiso 1 1 calc R U . . .
C18 C 0.22770(9) 0.44537(10) 0.25652(9) 0.0417(3) Uani 1 1 d . . . . .
C19 C 0.23186(13) 0.34397(14) 0.13874(10) 0.0625(5) Uani 1 1 d . . . . .
C20 C 0.2704(2) 0.4188(2) 0.08966(13) 0.0957(8) Uani 1 1 d . . . . .
H20A H 0.240807 0.477870 0.092666 0.143 Uiso 1 1 calc R U . . .
H20B H 0.264755 0.398730 0.034416 0.143 Uiso 1 1 calc R U . . .
H20C H 0.330058 0.426988 0.110948 0.143 Uiso 1 1 calc R U . . .
C21 C 0.2746(2) 0.24876(18) 0.13363(14) 0.0919(8) Uani 1 1 d . . . . .
H21A H 0.335333 0.255184 0.150633 0.138 Uiso 1 1 calc R U . . .
H21B H 0.263979 0.226328 0.078969 0.138 Uiso 1 1 calc R U . . .
H21C H 0.251823 0.204253 0.168049 0.138 Uiso 1 1 calc R U . . .
C22 C 0.13664(17) 0.3358(2) 0.1174(2) 0.1104(10) Uani 1 1 d . . . . .
H22A H 0.114891 0.297112 0.156764 0.166 Uiso 1 1 calc R U . . .
H22B H 0.122461 0.307320 0.065115 0.166 Uiso 1 1 calc R U . . .
H22C H 0.111382 0.397852 0.116781 0.166 Uiso 1 1 calc R U . . .
C23 C 0.30743(9) 0.78230(10) 0.32011(9) 0.0425(3) Uani 1 1 d . . . . .
C24 C 0.39504(15) 0.84683(14) 0.43730(13) 0.0731(6) Uani 1 1 d . . . . .
H24 H 0.370685 0.906637 0.414356 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4884(2) 0.8430(3) 0.4351(2) 0.1382(15) Uani 1 1 d . . . . .
H25A H 0.512092 0.787014 0.462677 0.207 Uiso 1 1 calc R U . . .
H25B H 0.515474 0.898158 0.461235 0.207 Uiso 1 1 calc R U . . .
H25C H 0.498085 0.841204 0.380086 0.207 Uiso 1 1 calc R U . . .
C26 C 0.3761(2) 0.8337(3) 0.52231(18) 0.1187(11) Uani 1 1 d . . . . .
H26A H 0.315182 0.832218 0.521488 0.178 Uiso 1 1 calc R U . . .
H26B H 0.400433 0.885395 0.555453 0.178 Uiso 1 1 calc R U . . .
H26C H 0.400780 0.775028 0.543893 0.178 Uiso 1 1 calc R U . . .
C27 C 0.23276(10) 0.70329(11) 0.20033(9) 0.0442(3) Uani 1 1 d . . . . .
H27A H 0.239098 0.642402 0.174968 0.053 Uiso 1 1 calc R U . . .
H27B H 0.261995 0.750333 0.172322 0.053 Uiso 1 1 calc R U . . .
C28 C 0.13887(10) 0.72793(12) 0.19005(10) 0.0520(4) Uani 1 1 d . . . . .
C29 C 0.09785(14) 0.76047(17) 0.24655(14) 0.0703(5) Uani 1 1 d . . . . .
H29A H 0.0369(16) 0.7789(17) 0.2360(14) 0.083(7) Uiso 1 1 d . . . . .
H29B H 0.1269(16) 0.7724(17) 0.3023(16) 0.083(7) Uiso 1 1 d . . . . .
C30 C 0.08832(13) 0.71576(18) 0.10832(13) 0.0729(6) Uani 1 1 d . . . . .
C31 C 0.0924(3) 0.6625(3) -0.02535(17) 0.1437(16) Uani 1 1 d . . . . .
H31 H 0.058289 0.708719 -0.054088 0.172 Uiso 1 1 calc R U . . .
C32 C 0.1052(4) 0.5805(3) -0.0555(2) 0.186(3) Uani 1 1 d . . . . .
H32A H 0.139750 0.536159 -0.024879 0.223 Uiso 1 1 calc R U . . .
H32B H 0.080008 0.565832 -0.107883 0.223 Uiso 1 1 calc R U . . .
C33 C 0.39364(9) 0.59961(11) 0.27938(9) 0.0421(3) Uani 1 1 d . . . . .
C34 C 0.50807(10) 0.48804(13) 0.27836(10) 0.0505(4) Uani 1 1 d . . . . .
H34 H 0.503694 0.498670 0.220146 0.061 Uiso 1 1 calc R U . . .
C35 C 0.58220(13) 0.54236(19) 0.32177(15) 0.0808(6) Uani 1 1 d . . . . .
H35A H 0.574336 0.608718 0.309986 0.121 Uiso 1 1 calc R U . . .
H35B H 0.634162 0.520938 0.304495 0.121 Uiso 1 1 calc R U . . .
H35C H 0.585882 0.532415 0.378800 0.121 Uiso 1 1 calc R U . . .
C36 C 0.51452(14) 0.38340(15) 0.29589(15) 0.0750(6) Uani 1 1 d . . . . .
H36A H 0.517618 0.373168 0.352824 0.113 Uiso 1 1 calc R U . . .
H36B H 0.565183 0.358473 0.278417 0.113 Uiso 1 1 calc R U . . .
H36C H 0.464888 0.351780 0.267604 0.113 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 C2 1.2085(19) . ?
O2 N2 1.226(3) . ?
O3 N2 1.221(3) . ?
O4 C18 1.2031(18) . ?
O5 C18 1.3219(18) . ?
O5 C19 1.4823(19) . ?
O6 C23 1.2057(18) . ?
O7 C23 1.3289(19) . ?
O7 C24 1.452(2) . ?
O8 C30 1.201(3) . ?
O9 C30 1.336(3) . ?
O9 C31 1.452(3) . ?
O10 C33 1.2040(18) . ?
O11 C33 1.3273(18) . ?
O11 C34 1.4633(17) . ?
N1 C18 1.3954(18) . ?
N1 C4 1.4009(18) . ?
N1 C1 1.4856(18) . ?
N2 C9 1.478(2) . ?
N3 C33 1.3828(18) . ?
N3 N4 1.4016(16) . ?
N3 C1 1.4699(17) . ?
N4 C23 1.3829(19) . ?
N4 C27 1.4715(18) . ?
C1 C5 1.5343(19) . ?
C1 C2 1.570(2) . ?
C2 C3 1.437(2) . ?
C3 C4 1.345(2) . ?
C4 C12 1.478(2) . ?
C5 C6 1.508(2) . ?
C6 C11 1.389(2) . ?
C6 C7 1.394(2) . ?
C7 C8 1.379(2) . ?
C8 C9 1.372(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.389(2) . ?
C12 C17 1.384(3) . ?
C12 C13 1.389(2) . ?
C13 C14 1.386(3) . ?
C14 C15 1.369(3) . ?
C15 C16 1.376(3) . ?
C16 C17 1.382(3) . ?
C19 C22 1.494(3) . ?
C19 C21 1.511(3) . ?
C19 C20 1.522(3) . ?
C24 C25 1.480(4) . ?
C24 C26 1.514(4) . ?
C27 C28 1.505(2) . ?
C28 C29 1.311(3) . ?
C28 C30 1.485(3) . ?
C31 C32 1.290(5) . ?
C34 C35 1.490(3) . ?
C34 C36 1.504(3) . ?

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
C18 O5 C19 121.52(12) . . ?
C23 O7 C24 119.23(13) . . ?
C30 O9 C31 116.9(2) . . ?
C33 O11 C34 118.28(12) . . ?
C18 N1 C4 126.59(12) . . ?
C18 N1 C1 119.80(11) . . ?
C4 N1 C1 109.74(11) . . ?
O3 N2 O2 124.4(2) . . ?
O3 N2 C9 117.6(2) . . ?
O2 N2 C9 117.9(2) . . ?
C33 N3 N4 115.04(11) . . ?
C33 N3 C1 123.55(11) . . ?
N4 N3 C1 121.19(11) . . ?
C23 N4 N3 117.63(11) . . ?
C23 N4 C27 117.08(12) . . ?
N3 N4 C27 117.00(11) . . ?
N3 C1 N1 112.73(11) . . ?
N3 C1 C5 109.45(11) . . ?
N1 C1 C5 111.43(12) . . ?
N3 C1 C2 112.29(11) . . ?
N1 C1 C2 101.25(11) . . ?
C5 C1 C2 109.46(11) . . ?
O1 C2 C3 130.43(14) . . ?
O1 C2 C1 122.82(14) . . ?
C3 C2 C1 106.58(13) . . ?
C4 C3 C2 110.02(13) . . ?
C3 C4 N1 112.00(13) . . ?
C3 C4 C12 126.63(14) . . ?
N1 C4 C12 121.14(13) . . ?
C6 C5 C1 115.19(12) . . ?
C11 C6 C7 118.63(14) . . ?
C11 C6 C5 121.24(14) . . ?
C7 C6 C5 119.99(14) . . ?
C8 C7 C6 121.43(17) . . ?
C9 C8 C7 118.02(17) . . ?
C8 C9 C10 122.75(15) . . ?
C8 C9 N2 118.38(18) . . ?
C10 C9 N2 118.76(18) . . ?
C9 C10 C11 118.40(17) . . ?
C6 C11 C10 120.62(16) . . ?
C17 C12 C13 119.00(16) . . ?
C17 C12 C4 121.31(15) . . ?
C13 C12 C4 119.68(16) . . ?
C14 C13 C12 119.7(2) . . ?
C15 C14 C13 120.80(19) . . ?
C14 C15 C16 119.80(19) . . ?
C15 C16 C17 120.0(2) . . ?
C16 C17 C12 120.69(18) . . ?
O4 C18 O5 127.26(14) . . ?
O4 C18 N1 121.58(14) . . ?
O5 C18 N1 111.11(12) . . ?
O5 C19 C22 111.12(18) . . ?
O5 C19 C21 101.97(15) . . ?
C22 C19 C21 111.1(2) . . ?
O5 C19 C20 107.29(17) . . ?
C22 C19 C20 113.3(2) . . ?
C21 C19 C20 111.4(2) . . ?
O6 C23 O7 126.02(14) . . ?
O6 C23 N4 122.40(14) . . ?
O7 C23 N4 111.47(12) . . ?
O7 C24 C25 106.7(2) . . ?
O7 C24 C26 106.79(19) . . ?
C25 C24 C26 111.2(2) . . ?
N4 C27 C28 114.20(12) . . ?
C29 C28 C30 116.96(18) . . ?
C29 C28 C27 125.86(17) . . ?
C30 C28 C27 117.17(16) . . ?
O8 C30 O9 122.9(2) . . ?
O8 C30 C28 125.2(2) . . ?
O9 C30 C28 111.93(17) . . ?
C32 C31 O9 115.0(3) . . ?
O10 C33 O11 126.50(14) . . ?
O10 C33 N3 123.43(14) . . ?
O11 C33 N3 110.03(12) . . ?
O11 C34 C35 110.54(15) . . ?
O11 C34 C36 104.53(13) . . ?
C35 C34 C36 112.59(18) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.036

