# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_10568-12000_DVD138(1)
_database_code_depnum_ccdc_archive 'CCDC 1897286'
loop_
_audit_author_name
_audit_author_address
'Olga Bakulina'
;SPbSU
Russia
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C22 H25 N O4)'
_chemical_formula_sum            'C44 H50 N2 O8'
_chemical_formula_weight         734.90
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   5.76130(10)
_cell_length_b                   20.9417(3)
_cell_length_c                   32.5782(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1090(10)
_cell_angle_gamma                90
_cell_volume                     3924.82(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      73.6450
_cell_measurement_theta_min      2.4730
_cell_measurement_reflns_used    8275
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_density_diffrn    1.2436
_exptl_crystal_F_000             1573.1070
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_description       plate
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23582
_diffrn_reflns_theta_full        72.4930
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         2.51
_diffrn_ambient_temperature      129(2)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                5871
_reflns_number_total             7769
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3650
_refine_diff_density_min         -0.3253
_refine_diff_density_rms         0.0609
_refine_ls_d_res_high            0.8084
_refine_ls_d_res_low             17.6085
_refine_ls_goodness_of_fit_ref   1.0063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.0063
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1434
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C35(H35), C12(H12), C33(H33), C11(H11), C0ba(H0ba),
 C14(H14), C15(H15), C18(H18), C39(H39), C0aa(H0aa), C41(H41), C40(H40),
 C42(H42), C21(H21), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C16(H16a,H16b,H16c), C4(H4a,H4b,H4c), C7(H7a,H7b,H7c),
 C9(H9a,H9b,H9c), C37(H37a,H37b,H37c), C8(H8a,H8b,H8c), C29(H29a,H29b,H29c),
 C28(H28a,H28b,H28c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O6 O 0.4442(2) 0.87326(7) 0.53231(4) 0.0296(3) Uani 1.000000 .
O7 O 0.7210(2) 0.85739(7) 0.48709(4) 0.0339(3) Uani 1.000000 .
O4 O 0.7758(3) 0.49166(7) 0.81550(4) 0.0348(3) Uani 1.000000 .
O5 O 0.4090(3) 0.58785(6) 0.49441(5) 0.0360(3) Uani 1.000000 .
O3 O 0.8033(2) 0.47928(7) 0.63602(4) 0.0358(3) Uani 1.000000 .
O8 O 0.5874(3) 0.94704(7) 0.40775(4) 0.0410(4) Uani 1.000000 .
O2 O 1.1623(3) 0.52375(8) 0.63640(5) 0.0433(4) Uani 1.000000 .
O1 O 1.1278(3) 0.66901(8) 0.60496(5) 0.0447(4) Uani 1.000000 .
N1 N 0.3266(3) 0.86021(7) 0.40294(4) 0.0248(3) Uani 1.000000 .
N2 N 0.8558(3) 0.67354(8) 0.65655(5) 0.0298(4) Uani 1.000000 .
C26 C 0.5297(3) 0.87408(8) 0.49530(5) 0.0228(4) Uani 1.000000 .
C31 C 0.2637(3) 0.77299(8) 0.45433(5) 0.0229(4) Uani 1.000000 .
C23 C 0.3502(3) 0.89742(8) 0.46300(5) 0.0239(4) Uani 1.000000 .
C24 C 0.2129(3) 0.84038(8) 0.44050(5) 0.0232(4) Uani 1.000000 .
H24 H 0.0454(3) 0.84873(8) 0.43819(5) 0.0278(4) Uiso 1.000000 R
C22 C 0.4543(3) 0.90889(9) 0.42111(6) 0.0273(4) Uani 1.000000 .
C34 C 0.3531(3) 0.64931(9) 0.48298(6) 0.0276(4) Uani 1.000000 .
C32 C 0.1100(3) 0.74235(9) 0.47912(6) 0.0269(4) Uani 1.000000 .
H32 H -0.0246(3) 0.76333(9) 0.48610(6) 0.0323(5) Uiso 1.000000 R
C36 C 0.5095(3) 0.67953(9) 0.45853(6) 0.0284(4) Uani 1.000000 .
H36 H 0.6444(3) 0.65859(9) 0.45169(6) 0.0340(5) Uiso 1.000000 R
C35 C 0.4647(3) 0.74082(9) 0.44432(6) 0.0265(4) Uani 1.000000 .
H35 H 0.5701(3) 0.76078(9) 0.42789(6) 0.0318(5) Uiso 1.000000 R
C10 C 0.7274(3) 0.58546(9) 0.70261(5) 0.0264(4) Uani 1.000000 .
C12 C 0.9486(3) 0.56286(9) 0.76649(6) 0.0290(4) Uani 1.000000 .
H12 H 1.0814(3) 0.56913(9) 0.78353(6) 0.0348(5) Uiso 1.000000 R
C38 C 0.2978(3) 0.83666(9) 0.36259(5) 0.0259(4) Uani 1.000000 .
C17 C 0.8597(4) 0.73357(9) 0.67580(6) 0.0304(4) Uani 1.000000 .
C33 C 0.1536(3) 0.68069(9) 0.49378(6) 0.0301(4) Uani 1.000000 .
H33 H 0.0499(3) 0.66086(9) 0.51060(6) 0.0361(5) Uiso 1.000000 R
C13 C 0.7727(3) 0.52342(9) 0.77880(6) 0.0281(4) Uani 1.000000 .
C11 C 0.9254(3) 0.59314(9) 0.72835(6) 0.0289(4) Uani 1.000000 .
H11 H 1.0452(3) 0.61903(9) 0.71998(6) 0.0346(5) Uiso 1.000000 R
C25 C 0.1957(3) 0.95121(9) 0.47701(6) 0.0302(4) Uani 1.000000 .
H25a H 0.1175(19) 0.9378(3) 0.5008(3) 0.0452(6) Uiso 1.000000 GR
H25b H 0.2893(5) 0.9881(2) 0.4837(4) 0.0452(6) Uiso 1.000000 GR
H25c H 0.0828(16) 0.9617(5) 0.45531(17) 0.0452(6) Uiso 1.000000 GR
C0ba C 0.4625(3) 0.84973(10) 0.33399(6) 0.0314(4) Uani 1.000000 .
H0ba H 0.5911(3) 0.87496(10) 0.34121(6) 0.0377(5) Uiso 1.000000 R
C5 C 0.9526(3) 0.52735(10) 0.63272(6) 0.0325(4) Uani 1.000000 .
C14 C 0.5744(3) 0.51465(10) 0.75308(6) 0.0316(4) Uani 1.000000 .
H14 H 0.4565(3) 0.48782(10) 0.76113(6) 0.0379(5) Uiso 1.000000 R
C15 C 0.5520(3) 0.54573(9) 0.71557(6) 0.0303(4) Uani 1.000000 .
H15 H 0.4178(3) 0.53997(9) 0.69879(6) 0.0363(5) Uiso 1.000000 R
C18 C 0.6818(4) 0.75042(10) 0.70087(6) 0.0350(5) Uani 1.000000 .
H18 H 0.5628(4) 0.72169(10) 0.70540(6) 0.0420(5) Uiso 1.000000 R
C39 C 0.1026(3) 0.80020(9) 0.35148(6) 0.0311(4) Uani 1.000000 .
H39 H -0.0084(3) 0.79203(9) 0.37050(6) 0.0373(5) Uiso 1.000000 R
C27 C 0.5814(3) 0.84792(10) 0.56868(6) 0.0296(4) Uani 1.000000 .
C2 C 0.8215(3) 0.58827(10) 0.62347(6) 0.0316(4) Uani 1.000000 .
C1 C 0.9733(3) 0.64832(10) 0.62469(6) 0.0331(4) Uani 1.000000 .
C3 C 0.7000(3) 0.61828(9) 0.66142(6) 0.0289(4) Uani 1.000000 .
H3 H 0.5374(3) 0.62932(9) 0.65437(6) 0.0347(5) Uiso 1.000000 R
C0aa C 1.0409(4) 0.77594(10) 0.66955(6) 0.0354(5) Uani 1.000000 .
H0aa H 1.1615(4) 0.76433(10) 0.65323(6) 0.0425(6) Uiso 1.000000 R
C41 C 0.2396(4) 0.78769(10) 0.28345(6) 0.0373(5) Uani 1.000000 .
H41 H 0.2214(4) 0.77077(10) 0.25708(6) 0.0448(6) Uiso 1.000000 R
C40 C 0.0743(4) 0.77602(10) 0.31174(6) 0.0374(5) Uani 1.000000 .
H40 H -0.0566(4) 0.75188(10) 0.30416(6) 0.0449(6) Uiso 1.000000 R
C42 C 0.4327(4) 0.82467(10) 0.29446(6) 0.0376(5) Uani 1.000000 .
H42 H 0.5430(4) 0.83279(10) 0.27532(6) 0.0452(6) Uiso 1.000000 R
C21 C 1.0391(4) 0.83573(10) 0.68798(7) 0.0409(5) Uani 1.000000 .
H21 H 1.1589(4) 0.86440(10) 0.68383(7) 0.0491(6) Uiso 1.000000 R
C6 C 0.8823(4) 0.41377(10) 0.64733(7) 0.0377(5) Uani 1.000000 .
C19 C 0.6826(4) 0.81025(11) 0.71910(7) 0.0422(5) Uani 1.000000 .
H19 H 0.5637(4) 0.82182(11) 0.73581(7) 0.0506(6) Uiso 1.000000 R
C16 C 0.9647(4) 0.50498(10) 0.84461(6) 0.0370(5) Uani 1.000000 .
H16a H 1.1081(5) 0.4917(7) 0.8336(2) 0.0556(7) Uiso 1.000000 GR
H16b H 0.9705(17) 0.55000(14) 0.8501(4) 0.0556(7) Uiso 1.000000 GR
H16c H 0.9422(14) 0.4822(6) 0.86966(18) 0.0556(7) Uiso 1.000000 GR
C20 C 0.8614(4) 0.85289(11) 0.71237(7) 0.0432(5) Uani 1.000000 .
H20 H 0.8610(4) 0.89318(11) 0.72439(7) 0.0519(6) Uiso 1.000000 R
C4 C 0.6617(4) 0.58299(11) 0.58458(6) 0.0409(5) Uani 1.000000 .
H4a H 0.7524(5) 0.5729(8) 0.56159(11) 0.0614(8) Uiso 1.000000 GR
H4b H 0.5493(18) 0.5498(5) 0.5881(2) 0.0614(8) Uiso 1.000000 GR
H4c H 0.583(2) 0.6229(3) 0.5797(3) 0.0614(8) Uiso 1.000000 GR
C7 C 1.0184(4) 0.41548(11) 0.68847(7) 0.0438(5) Uani 1.000000 .
H7a H 1.1660(13) 0.4356(7) 0.68527(12) 0.0657(8) Uiso 1.000000 GR
H7b H 0.9328(14) 0.4392(7) 0.70782(16) 0.0657(8) Uiso 1.000000 GR
H7c H 1.042(3) 0.37269(12) 0.6984(3) 0.0657(8) Uiso 1.000000 GR
C9 C 1.0211(4) 0.38685(12) 0.61315(7) 0.0448(6) Uani 1.000000 .
H9a H 0.9276(11) 0.3873(8) 0.58785(13) 0.0672(8) Uiso 1.000000 GR
H9b H 1.1575(16) 0.4124(5) 0.6102(4) 0.0672(8) Uiso 1.000000 GR
H9c H 1.066(3) 0.3438(3) 0.6197(3) 0.0672(8) Uiso 1.000000 GR
C37 C 0.2363(4) 0.55281(11) 0.51414(8) 0.0478(6) Uani 1.000000 .
H37a H 0.0942(10) 0.5533(7) 0.4973(3) 0.0717(9) Uiso 1.000000 GR
H37b H 0.2874(14) 0.5095(2) 0.5182(5) 0.0717(9) Uiso 1.000000 GR
H37c H 0.210(2) 0.5719(5) 0.5403(3) 0.0717(9) Uiso 1.000000 GR
C8 C 0.6565(4) 0.37872(12) 0.65073(9) 0.0511(6) Uani 1.000000 .
H8a H 0.5745(15) 0.3961(6) 0.6730(4) 0.0767(9) Uiso 1.000000 GR
H8b H 0.5634(14) 0.3833(8) 0.6256(2) 0.0767(9) Uiso 1.000000 GR
H8c H 0.6873(4) 0.33427(19) 0.6558(6) 0.0767(9) Uiso 1.000000 GR
C29 C 0.6091(6) 0.77723(11) 0.56378(8) 0.0615(8) Uani 1.000000 .
H29a H 0.4591(6) 0.75798(16) 0.5586(6) 0.0922(12) Uiso 1.000000 GR
H29b H 0.704(3) 0.76874(11) 0.5411(4) 0.0922(12) Uiso 1.000000 GR
H29c H 0.682(3) 0.75966(18) 0.5885(3) 0.0922(12) Uiso 1.000000 GR
C28 C 0.8096(5) 0.88186(15) 0.57462(8) 0.0652(9) Uani 1.000000 .
H28a H 0.9115(14) 0.8682(8) 0.5540(4) 0.0978(13) Uiso 1.000000 GR
H28b H 0.7851(7) 0.92708(15) 0.5723(7) 0.0978(13) Uiso 1.000000 GR
H28c H 0.879(2) 0.8721(9) 0.6014(3) 0.0978(13) Uiso 1.000000 GR
C30 C 0.4329(5) 0.8642(2) 0.60361(8) 0.0819(12) Uani 1.000000 .
H30a H 0.410(4) 0.9096(2) 0.6046(5) 0.1229(18) Uiso 1.000000 GR
H30b H 0.2850(18) 0.8433(10) 0.5996(4) 0.1229(18) Uiso 1.000000 GR
H30c H 0.508(2) 0.8500(12) 0.62899(12) 0.1229(18) Uiso 1.000000 GR


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
O6 C26 1.327(2) . ?
O6 C27 1.486(2) . ?
O7 C26 1.200(2) . ?
O4 C13 1.367(2) . ?
O4 C16 1.432(2) . ?
O5 C34 1.373(2) . ?
O5 C37 1.418(3) . ?
O3 C5 1.332(2) . ?
O3 C6 1.485(2) . ?
O8 C22 1.205(2) . ?
O2 C5 1.210(2) . ?
O1 C1 1.206(2) . ?
N1 C24 1.478(2) . ?
N1 C22 1.372(2) . ?
N1 C38 1.405(2) . ?
N2 C17 1.405(3) . ?
N2 C1 1.375(2) . ?
N2 C3 1.478(2) . ?
C26 C23 1.516(2) . ?
C31 C24 1.505(2) . ?
C31 C32 1.388(2) . ?
C31 C35 1.394(2) . ?
C23 C24 1.590(2) . ?
C23 C22 1.539(2) . ?
C23 C25 1.521(2) . ?
C24 H24 0.9800 . ?
C34 C36 1.387(3) . ?
C34 C33 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C10 C11 1.388(2) . ?
C10 C15 1.392(3) . ?
C10 C3 1.508(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C12 C11 1.395(3) . ?
C38 C0ba 1.393(3) . ?
C38 C39 1.391(3) . ?
C17 C18 1.390(3) . ?
C17 C0aa 1.393(3) . ?
C33 H33 0.9300 . ?
C13 C14 1.392(3) . ?
C11 H11 0.9300 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C0ba H0ba 0.9300 . ?
C0ba C42 1.392(3) . ?
C5 C2 1.505(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(3) . ?
C27 C29 1.498(3) . ?
C27 C28 1.498(3) . ?
C27 C30 1.499(3) . ?
C2 C1 1.531(3) . ?
C2 C3 1.583(3) . ?
C2 C4 1.529(3) . ?
C3 H3 0.9800 . ?
C0aa H0aa 0.9300 . ?
C0aa C21 1.389(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.383(3) . ?
C41 C42 1.386(3) . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.378(3) . ?
C6 C7 1.516(3) . ?
C6 C9 1.515(3) . ?
C6 C8 1.503(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C20 H20 0.9300 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 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
C27 O6 C26 121.42(14) . . ?
C16 O4 C13 117.25(16) . . ?
C37 O5 C34 116.60(16) . . ?
C6 O3 C5 121.85(16) . . ?
C22 N1 C24 95.91(14) . . ?
C38 N1 C24 129.84(15) . . ?
C38 N1 C22 134.20(16) . . ?
C1 N2 C17 133.20(17) . . ?
C3 N2 C17 130.37(16) . . ?
C3 N2 C1 96.13(15) . . ?
O7 C26 O6 126.11(17) . . ?
C23 C26 O6 111.24(14) . . ?
C23 C26 O7 122.63(16) . . ?
C32 C31 C24 119.21(16) . . ?
C35 C31 C24 122.23(16) . . ?
C35 C31 C32 118.52(17) . . ?
C24 C23 C26 112.41(14) . . ?
C22 C23 C26 112.47(15) . . ?
C22 C23 C24 85.21(13) . . ?
C25 C23 C26 114.75(15) . . ?
C25 C23 C24 114.21(15) . . ?
C25 C23 C22 114.40(15) . . ?
C31 C24 N1 115.07(14) . . ?
C23 C24 N1 86.49(13) . . ?
C23 C24 C31 118.88(15) . . ?
H24 C24 N1 111.39(9) . . ?
H24 C24 C31 111.39(10) . . ?
H24 C24 C23 111.39(9) . . ?
N1 C22 O8 132.35(18) . . ?
C23 C22 O8 135.22(18) . . ?
C23 C22 N1 92.34(14) . . ?
C36 C34 O5 115.66(17) . . ?
C33 C34 O5 124.14(18) . . ?
C33 C34 C36 120.19(17) . . ?
H32 C32 C31 119.38(11) . . ?
C33 C32 C31 121.24(17) . . ?
C33 C32 H32 119.38(11) . . ?
H36 C36 C34 119.99(11) . . ?
C35 C36 C34 120.02(17) . . ?
C35 C36 H36 119.99(11) . . ?
C36 C35 C31 120.79(17) . . ?
H35 C35 C31 119.61(11) . . ?
H35 C35 C36 119.61(11) . . ?
C15 C10 C11 118.20(17) . . ?
C3 C10 C11 121.82(17) . . ?
C3 C10 C15 119.98(17) . . ?
C13 C12 H12 120.22(11) . . ?
C11 C12 H12 120.22(11) . . ?
C11 C12 C13 119.57(18) . . ?
C0ba C38 N1 120.46(17) . . ?
C39 C38 N1 119.25(17) . . ?
C39 C38 C0ba 120.29(17) . . ?
C18 C17 N2 119.69(18) . . ?
C0aa C17 N2 119.90(18) . . ?
C0aa C17 C18 120.41(19) . . ?
C32 C33 C34 119.24(18) . . ?
H33 C33 C34 120.38(11) . . ?
H33 C33 C32 120.38(11) . . ?
C12 C13 O4 124.66(18) . . ?
C14 C13 O4 115.70(17) . . ?
C14 C13 C12 119.64(17) . . ?
C12 C11 C10 121.40(18) . . ?
H11 C11 C10 119.30(11) . . ?
H11 C11 C12 119.30(11) . . ?
H25a C25 C23 109.5 . . ?
H25b C25 C23 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C23 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H0ba C0ba C38 120.32(11) . . ?
C42 C0ba C38 119.36(19) . . ?
C42 C0ba H0ba 120.32(13) . . ?
O2 C5 O3 126.2(2) . . ?
C2 C5 O3 109.73(16) . . ?
C2 C5 O2 124.1(2) . . ?
H14 C14 C13 119.88(11) . . ?
C15 C14 C13 120.24(18) . . ?
C15 C14 H14 119.88(12) . . ?
C14 C15 C10 120.94(18) . . ?
H15 C15 C10 119.53(11) . . ?
H15 C15 C14 119.53(12) . . ?
H18 C18 C17 120.15(12) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.15(14) . . ?
H39 C39 C38 120.19(11) . . ?
C40 C39 C38 119.61(19) . . ?
C40 C39 H39 120.19(13) . . ?
C29 C27 O6 108.84(16) . . ?
C28 C27 O6 111.03(16) . . ?
C28 C27 C29 112.6(2) . . ?
C30 C27 O6 102.89(16) . . ?
C30 C27 C29 111.9(2) . . ?
C30 C27 C28 109.1(2) . . ?
C1 C2 C5 114.29(16) . . ?
C3 C2 C5 114.74(16) . . ?
C3 C2 C1 85.97(14) . . ?
C4 C2 C5 112.20(17) . . ?
C4 C2 C1 113.47(17) . . ?
C4 C2 C3 113.82(16) . . ?
N2 C1 O1 132.2(2) . . ?
C2 C1 O1 135.91(19) . . ?
C2 C1 N2 91.79(15) . . ?
C10 C3 N2 114.68(15) . . ?
C2 C3 N2 86.01(14) . . ?
C2 C3 C10 118.99(16) . . ?
H3 C3 N2 111.60(10) . . ?
H3 C3 C10 111.60(10) . . ?
H3 C3 C2 111.60(10) . . ?
H0aa C0aa C17 120.40(12) . . ?
C21 C0aa C17 119.2(2) . . ?
C21 C0aa H0aa 120.40(14) . . ?
C40 C41 H41 120.05(12) . . ?
C42 C41 H41 120.05(12) . . ?
C42 C41 C40 119.90(19) . . ?
C41 C40 C39 120.4(2) . . ?
H40 C40 C39 119.82(13) . . ?
H40 C40 C41 119.82(12) . . ?
C41 C42 C0ba 120.5(2) . . ?
H42 C42 C0ba 119.77(13) . . ?
H42 C42 C41 119.77(12) . . ?
H21 C21 C0aa 119.75(14) . . ?
C20 C21 C0aa 120.5(2) . . ?
C20 C21 H21 119.75(13) . . ?
C7 C6 O3 109.52(17) . . ?
C9 C6 O3 109.14(18) . . ?
C9 C6 C7 112.97(18) . . ?
C8 C6 O3 102.41(16) . . ?
C8 C6 C7 110.8(2) . . ?
C8 C6 C9 111.48(19) . . ?
H19 C19 C18 120.05(14) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.05(14) . . ?
H16a C16 O4 109.5 . . ?
H16b C16 O4 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O4 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C19 C20 C21 120.3(2) . . ?
H20 C20 C21 119.87(13) . . ?
H20 C20 C19 119.87(14) . . ?
H4a C4 C2 109.5 . . ?
H4b C4 C2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H7a C7 C6 109.5 . . ?
H7b C7 C6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H9a C9 C6 109.5 . . ?
H9b C9 C6 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C6 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H37a C37 O5 109.5 . . ?
H37b C37 O5 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 O5 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H8a C8 C6 109.5 . . ?
H8b C8 C6 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C6 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H30a C30 C27 109.5 . . ?
H30b C30 C27 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C27 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
