# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1906181'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C24 H35 N O6'
_chemical_formula_sum            'C24 H35 N O6'
_chemical_formula_weight         433.55
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 0.03376 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                   19.9226(4)
_cell_length_b                   12.6653(3)
_cell_length_c                   18.9998(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.6050(10)
_cell_angle_gamma                90
_cell_volume                     4696.13(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.89
_cell_measurement_theta_min      4.16
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9039.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2263
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1878.2268
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73945
_diffrn_reflns_theta_full        67.4847
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7371
_reflns_number_total             8451
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1833
_refine_diff_density_min         -0.2468
_refine_diff_density_rms         0.0442
_refine_ls_d_res_high            0.8345
_refine_ls_d_res_low             19.5153
_refine_ls_goodness_of_fit_ref   1.0336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.0336
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.1763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0923
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b), C7A(H7Aa,H7Ab),
 C14A(H14c,H14d), C16A(H16c,H16d), C17A(H17c,H17d)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C18(H18a,H18b,H18c), C4A(H4Aa,H4Ab,
 H4Ac), C5A(H5Aa,H5Ab,H5Ac), C6A(H6Aa,H6Ab,H6Ac), C10A(H10d,H10e,H10f),
 C11A(H11d,H11e,H11f), C12A(H12d,H12e,H12f), C18A(H18d,H18e,H18f)
;
_atom_sites_solution_primary     dual
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
N1 N 0.99515(4) 0.37900(7) 0.32335(5) 0.0207(2) Uani 1.000000 .
O1 O 0.94041(4) 0.33309(6) 0.35291(4) 0.02289(17) Uani 1.000000 .
O2 O 1.00721(4) 0.18744(6) 0.37372(4) 0.02661(18) Uani 1.000000 .
O3 O 1.09694(4) 0.48275(6) 0.28562(4) 0.02037(16) Uani 1.000000 .
O4 O 1.09840(4) 0.56268(6) 0.39149(4) 0.02844(19) Uani 1.000000 .
O5 O 0.90570(4) 0.41150(6) 0.15083(4) 0.03038(19) Uani 1.000000 .
O6 O 0.79919(4) 0.42551(6) 0.17739(4) 0.02947(19) Uani 1.000000 .
C1 C 0.97561(5) 0.46675(8) 0.29298(5) 0.0186(2) Uani 1.000000 .
C2 C 0.95516(6) 0.23280(8) 0.37690(5) 0.0193(2) Uani 1.000000 .
C3 C 0.89434(6) 0.18698(9) 0.40424(6) 0.0236(2) Uani 1.000000 .
C4 C 0.91656(7) 0.08391(10) 0.44400(8) 0.0387(3) Uani 1.000000 .
H4a H 0.9402(5) 0.0394(3) 0.4145(2) 0.0581(5) Uiso 1.000000 GR
H4b H 0.9476(4) 0.09961(11) 0.4897(3) 0.0581(5) Uiso 1.000000 GR
H4c H 0.87611(9) 0.0467(4) 0.4533(5) 0.0581(5) Uiso 1.000000 GR
C5 C 0.86799(6) 0.26530(10) 0.45371(6) 0.0303(3) Uani 1.000000 .
H5a H 0.90602(11) 0.2878(5) 0.4919(3) 0.0455(4) Uiso 1.000000 GR
H5b H 0.8484(4) 0.3270(3) 0.42582(11) 0.0455(4) Uiso 1.000000 GR
H5c H 0.8327(3) 0.2313(2) 0.4751(4) 0.0455(4) Uiso 1.000000 GR
C6 C 0.83848(6) 0.16441(11) 0.33745(6) 0.0324(3) Uani 1.000000 .
H6a H 0.8237(3) 0.23091(13) 0.3128(3) 0.0486(4) Uiso 1.000000 GR
H6b H 0.85686(15) 0.1175(6) 0.3049(2) 0.0486(4) Uiso 1.000000 GR
H6c H 0.7993(2) 0.1304(7) 0.35210(8) 0.0486(4) Uiso 1.000000 GR
C7 C 1.02900(5) 0.52386(9) 0.26138(6) 0.0214(2) Uani 1.000000 .
H7a H 1.02864(5) 0.59955(9) 0.27433(6) 0.0257(3) Uiso 1.000000 R
H7b H 1.01679(5) 0.51864(9) 0.20835(6) 0.0257(3) Uiso 1.000000 R
C8 C 1.12624(5) 0.50743(8) 0.35448(6) 0.0194(2) Uani 1.000000 .
C9 C 1.19693(5) 0.45858(9) 0.37664(6) 0.0212(2) Uani 1.000000 .
C10 C 1.19011(6) 0.33795(9) 0.37103(7) 0.0291(3) Uani 1.000000 .
H10a H 1.1591(3) 0.31330(11) 0.4016(4) 0.0437(4) Uiso 1.000000 GR
H10b H 1.1716(4) 0.31809(10) 0.32105(11) 0.0437(4) Uiso 1.000000 GR
H10c H 1.23527(9) 0.30547(9) 0.3869(4) 0.0437(4) Uiso 1.000000 GR
C11 C 1.22703(6) 0.49150(10) 0.45385(6) 0.0305(3) Uani 1.000000 .
H11a H 1.2308(4) 0.56860(11) 0.45655(11) 0.0457(4) Uiso 1.000000 GR
H11b H 1.1970(2) 0.4670(6) 0.48553(9) 0.0457(4) Uiso 1.000000 GR
H11c H 1.2726(2) 0.4600(6) 0.46903(17) 0.0457(4) Uiso 1.000000 GR
C12 C 1.24249(6) 0.49879(10) 0.32612(6) 0.0299(3) Uani 1.000000 .
H12a H 1.2227(2) 0.4776(6) 0.27670(9) 0.0448(4) Uiso 1.000000 GR
H12b H 1.2454(4) 0.57596(11) 0.3289(4) 0.0448(4) Uiso 1.000000 GR
H12c H 1.28847(14) 0.4685(6) 0.3405(3) 0.0448(4) Uiso 1.000000 GR
C13 C 0.90738(5) 0.52232(8) 0.28827(5) 0.0189(2) Uani 1.000000 .
H13 H 0.87393(5) 0.46986(8) 0.30039(5) 0.0227(3) Uiso 1.000000 R
C14 C 0.87769(5) 0.56714(8) 0.21339(5) 0.0200(2) Uani 1.000000 .
H14a H 0.83912(5) 0.61467(8) 0.21715(5) 0.0240(3) Uiso 1.000000 R
H14b H 0.91339(5) 0.61034(8) 0.19766(5) 0.0240(3) Uiso 1.000000 R
C15 C 0.85236(6) 0.48506(9) 0.15608(6) 0.0224(2) Uani 1.000000 .
C16 C 0.80497(8) 0.32102(10) 0.15074(7) 0.0403(3) Uani 1.000000 .
H16a H 0.78523(8) 0.26825(10) 0.17923(7) 0.0484(4) Uiso 1.000000 R
H16b H 0.78186(8) 0.31515(10) 0.09964(7) 0.0484(4) Uiso 1.000000 R
C17 C 0.88138(8) 0.30706(10) 0.15973(7) 0.0402(3) Uani 1.000000 .
H17a H 0.89258(8) 0.25867(10) 0.12283(7) 0.0483(4) Uiso 1.000000 R
H17b H 0.90150(8) 0.27891(10) 0.20797(7) 0.0483(4) Uiso 1.000000 R
C18 C 0.82765(6) 0.53639(10) 0.08335(6) 0.0277(3) Uani 1.000000 .
H18a H 0.8066(4) 0.48281(16) 0.04860(13) 0.0416(4) Uiso 1.000000 GR
H18b H 0.7938(3) 0.5909(5) 0.08738(12) 0.0416(4) Uiso 1.000000 GR
H18c H 0.86660(9) 0.5686(6) 0.0671(2) 0.0416(4) Uiso 1.000000 GR
C19 C 0.91784(5) 0.60834(9) 0.34604(6) 0.0208(2) Uani 1.000000 .
C20 C 0.91707(6) 0.58075(10) 0.41693(6) 0.0279(3) Uani 1.000000 .
H20 H 0.91020(6) 0.50915(10) 0.42860(6) 0.0335(3) Uiso 1.000000 R
C21 C 0.92625(6) 0.65681(11) 0.47063(6) 0.0334(3) Uani 1.000000 .
H21 H 0.92561(6) 0.63708(11) 0.51872(6) 0.0401(3) Uiso 1.000000 R
C22 C 0.93636(6) 0.76150(11) 0.45418(7) 0.0336(3) Uani 1.000000 .
H22 H 0.94140(6) 0.81396(11) 0.49061(7) 0.0403(3) Uiso 1.000000 R
C23 C 0.93904(6) 0.78909(10) 0.38428(7) 0.0326(3) Uani 1.000000 .
H23 H 0.94712(6) 0.86046(10) 0.37304(7) 0.0391(3) Uiso 1.000000 R
C24 C 0.93003(6) 0.71322(9) 0.33057(6) 0.0262(2) Uani 1.000000 .
H24 H 0.93219(6) 0.73296(9) 0.28284(6) 0.0314(3) Uiso 1.000000 R
N1A N 0.50323(4) 0.36876(7) 0.17327(5) 0.0209(2) Uani 1.000000 .
O1A O 0.55682(4) 0.41654(6) 0.14252(4) 0.02153(17) Uani 1.000000 .
O2A O 0.48746(4) 0.55944(6) 0.12410(4) 0.02856(19) Uani 1.000000 .
O3A O 0.40440(4) 0.27065(6) 0.21892(4) 0.02050(16) Uani 1.000000 .
O4A O 0.38991(4) 0.19172(6) 0.11098(4) 0.02831(19) Uani 1.000000 .
O5A O 0.59103(4) 0.34578(6) 0.34509(4) 0.02802(19) Uani 1.000000 .
O6A O 0.69872(4) 0.33323(6) 0.32157(4) 0.02851(19) Uani 1.000000 .
C1A C 0.52419(5) 0.28231(8) 0.20470(5) 0.0186(2) Uani 1.000000 .
C2A C 0.53950(5) 0.51620(8) 0.11834(5) 0.0184(2) Uani 1.000000 .
C3A C 0.59636(6) 0.56548(8) 0.08611(6) 0.0214(2) Uani 1.000000 .
C4A C 0.56558(7) 0.65659(10) 0.03722(7) 0.0335(3) Uani 1.000000 .
H4Aa H 0.5319(4) 0.62874(12) -0.0034(3) 0.0502(4) Uiso 1.000000 GR
H4Ab H 0.5430(4) 0.7063(4) 0.06452(15) 0.0502(4) Uiso 1.000000 GR
H4Ac H 0.60207(9) 0.6931(5) 0.0192(4) 0.0502(4) Uiso 1.000000 GR
C5A C 0.62922(6) 0.48439(9) 0.04380(6) 0.0258(2) Uani 1.000000 .
H5Aa H 0.6512(4) 0.4289(4) 0.07639(10) 0.0387(4) Uiso 1.000000 GR
H5Ab H 0.59385(9) 0.4530(5) 0.0063(3) 0.0387(4) Uiso 1.000000 GR
H5Ac H 0.6637(3) 0.51932(16) 0.0216(4) 0.0387(4) Uiso 1.000000 GR
C6A C 0.65037(6) 0.60727(10) 0.14943(7) 0.0318(3) Uani 1.000000 .
H6Aa H 0.62869(11) 0.6564(6) 0.1779(3) 0.0477(4) Uiso 1.000000 GR
H6Ab H 0.6703(3) 0.54804(13) 0.1798(3) 0.0477(4) Uiso 1.000000 GR
H6Ac H 0.6866(2) 0.6440(6) 0.13101(7) 0.0477(4) Uiso 1.000000 GR
C7A C 0.47154(5) 0.22474(9) 0.23726(6) 0.0219(2) Uani 1.000000 .
H7Aa H 0.48658(5) 0.22459(9) 0.29020(6) 0.0263(3) Uiso 1.000000 R
H7Ab H 0.46909(5) 0.15041(9) 0.22080(6) 0.0263(3) Uiso 1.000000 R
C8A C 0.36855(5) 0.24887(8) 0.15197(6) 0.0195(2) Uani 1.000000 .
C9A C 0.29945(5) 0.30407(8) 0.13775(6) 0.0209(2) Uani 1.000000 .
C10A C 0.31131(6) 0.42328(9) 0.14657(7) 0.0302(3) Uani 1.000000 .
H10d H 0.3313(4) 0.43923(12) 0.19689(11) 0.0453(4) Uiso 1.000000 GR
H10e H 0.3427(4) 0.44648(15) 0.1160(4) 0.0453(4) Uiso 1.000000 GR
H10f H 0.26750(9) 0.46039(10) 0.1324(5) 0.0453(4) Uiso 1.000000 GR
C11A C 0.26176(6) 0.27830(11) 0.06151(6) 0.0334(3) Uani 1.000000 .
H11d H 0.2889(2) 0.3029(7) 0.02707(7) 0.0501(4) Uiso 1.000000 GR
H11e H 0.2551(4) 0.20179(13) 0.05659(16) 0.0501(4) Uiso 1.000000 GR
H11f H 0.2171(2) 0.3137(6) 0.05193(19) 0.0501(4) Uiso 1.000000 GR
C12A C 0.25763(6) 0.26442(10) 0.19186(7) 0.0322(3) Uani 1.000000 .
H12d H 0.2514(4) 0.18785(15) 0.1868(3) 0.0482(4) Uiso 1.000000 GR
H12e H 0.2820(2) 0.2809(6) 0.24074(7) 0.0482(4) Uiso 1.000000 GR
H12f H 0.21275(19) 0.2991(5) 0.1827(3) 0.0482(4) Uiso 1.000000 GR
C13A C 0.59336(5) 0.22892(8) 0.21098(5) 0.0184(2) Uani 1.000000 .
H13A H 0.62607(5) 0.28217(8) 0.19835(5) 0.0221(3) Uiso 1.000000 R
C14A C 0.62314(5) 0.18809(8) 0.28712(5) 0.0192(2) Uani 1.000000 .
H14c H 0.58809(5) 0.14386(8) 0.30318(5) 0.0230(3) Uiso 1.000000 R
H14d H 0.66289(5) 0.14222(8) 0.28489(5) 0.0230(3) Uiso 1.000000 R
C15A C 0.64593(6) 0.27327(9) 0.34290(6) 0.0214(2) Uani 1.000000 .
C16A C 0.69061(8) 0.43904(10) 0.34482(7) 0.0400(3) Uani 1.000000 .
H16c H 0.71284(8) 0.44862(10) 0.39591(7) 0.0480(4) Uiso 1.000000 R
H16d H 0.71000(8) 0.49062(10) 0.31521(7) 0.0480(4) Uiso 1.000000 R
C17A C 0.61387(8) 0.45044(10) 0.33416(7) 0.0381(3) Uani 1.000000 .
H17c H 0.59405(8) 0.47579(10) 0.28509(7) 0.0457(4) Uiso 1.000000 R
H17d H 0.60124(8) 0.50015(10) 0.36956(7) 0.0457(4) Uiso 1.000000 R
C18A C 0.66919(6) 0.22638(9) 0.41753(6) 0.0267(3) Uani 1.000000 .
H18d H 0.6889(4) 0.28214(16) 0.45115(11) 0.0401(4) Uiso 1.000000 GR
H18e H 0.62982(10) 0.1949(6) 0.4334(2) 0.0401(4) Uiso 1.000000 GR
H18f H 0.7038(3) 0.1719(5) 0.41610(11) 0.0401(4) Uiso 1.000000 GR
C19A C 0.58617(5) 0.13994(8) 0.15538(6) 0.0196(2) Uani 1.000000 .
C20A C 0.59556(6) 0.16232(9) 0.08614(6) 0.0244(2) Uani 1.000000 .
H20A H 0.60567(6) 0.23252(9) 0.07404(6) 0.0293(3) Uiso 1.000000 R
C21A C 0.59033(6) 0.08340(10) 0.03474(6) 0.0290(3) Uani 1.000000 .
H21A H 0.59692(6) 0.09995(10) -0.01216(6) 0.0348(3) Uiso 1.000000 R
C22A C 0.57556(6) -0.01936(10) 0.05133(6) 0.0284(3) Uani 1.000000 .
H22A H 0.57277(6) -0.07357(10) 0.01630(6) 0.0341(3) Uiso 1.000000 R
C23A C 0.56489(6) -0.04230(9) 0.11950(6) 0.0271(3) Uani 1.000000 .
H23A H 0.55399(6) -0.11241(9) 0.13102(6) 0.0325(3) Uiso 1.000000 R
C24A C 0.57004(5) 0.03664(9) 0.17124(6) 0.0227(2) Uani 1.000000 .
H24A H 0.56251(5) 0.02001(9) 0.21779(6) 0.0273(3) Uiso 1.000000 R


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
N1 O1 1.4453(11) . ?
N1 C1 1.2765(14) . ?
O1 C2 1.3615(13) . ?
O2 C2 1.1975(13) . ?
O3 C7 1.4369(12) . ?
O3 C8 1.3576(13) . ?
O4 C8 1.2036(13) . ?
O5 C15 1.4318(13) . ?
O5 C17 1.4304(16) . ?
O6 C15 1.4237(14) . ?
O6 C16 1.4299(15) . ?
C1 C7 1.5074(15) . ?
C1 C13 1.5173(14) . ?
C2 C3 1.5257(15) . ?
C3 C4 1.5285(16) . ?
C3 C5 1.5302(16) . ?
C3 C6 1.5369(16) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 C9 1.5181(15) . ?
C9 C10 1.5357(15) . ?
C9 C11 1.5270(15) . ?
C9 C12 1.5347(15) . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5356(14) . ?
C13 C19 1.5307(14) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.5165(15) . ?
C15 C18 1.5169(15) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.508(2) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 C20 1.3945(16) . ?
C19 C24 1.3924(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3882(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3863(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.3848(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3868(17) . ?
C24 H24 0.9500 . ?
N1A O1A 1.4487(11) . ?
N1A C1A 1.2765(14) . ?
O1A C2A 1.3637(13) . ?
O2A C2A 1.1970(13) . ?
O3A C7A 1.4357(12) . ?
O3A C8A 1.3561(13) . ?
O4A C8A 1.2020(13) . ?
O5A C15A 1.4352(13) . ?
O5A C17A 1.4301(15) . ?
O6A C15A 1.4208(13) . ?
O6A C16A 1.4303(15) . ?
C1A C7A 1.5085(15) . ?
C1A C13A 1.5181(14) . ?
C2A C3A 1.5253(15) . ?
C3A C4A 1.5301(16) . ?
C3A C5A 1.5301(15) . ?
C3A C6A 1.5377(15) . ?
C4A H4Aa 0.9800 . ?
C4A H4Ab 0.9800 . ?
C4A H4Ac 0.9800 . ?
C5A H5Aa 0.9800 . ?
C5A H5Ab 0.9800 . ?
C5A H5Ac 0.9800 . ?
C6A H6Aa 0.9800 . ?
C6A H6Ab 0.9800 . ?
C6A H6Ac 0.9800 . ?
C7A H7Aa 0.9900 . ?
C7A H7Ab 0.9900 . ?
C8A C9A 1.5189(15) . ?
C9A C10A 1.5322(15) . ?
C9A C11A 1.5269(15) . ?
C9A C12A 1.5324(15) . ?
C10A H10d 0.9800 . ?
C10A H10e 0.9800 . ?
C10A H10f 0.9800 . ?
C11A H11d 0.9800 . ?
C11A H11e 0.9800 . ?
C11A H11f 0.9800 . ?
C12A H12d 0.9800 . ?
C12A H12e 0.9800 . ?
C12A H12f 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.5384(14) . ?
C13A C19A 1.5316(14) . ?
C14A H14c 0.9900 . ?
C14A H14d 0.9900 . ?
C14A C15A 1.5165(15) . ?
C15A C18A 1.5210(15) . ?
C16A H16c 0.9900 . ?
C16A H16d 0.9900 . ?
C16A C17A 1.508(2) . ?
C17A H17c 0.9900 . ?
C17A H17d 0.9900 . ?
C18A H18d 0.9800 . ?
C18A H18e 0.9800 . ?
C18A H18f 0.9800 . ?
C19A C20A 1.3946(15) . ?
C19A C24A 1.3945(15) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3867(16) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3846(18) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3850(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3913(16) . ?
C24A H24A 0.9500 . ?

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
C1 N1 O1 109.91(8) . . ?
C2 O1 N1 112.12(8) . . ?
C8 O3 C7 114.84(8) . . ?
C17 O5 C15 108.63(9) . . ?
C16 O6 C15 105.79(9) . . ?
C7 C1 N1 114.99(9) . . ?
C13 C1 N1 128.22(10) . . ?
C13 C1 C7 116.71(9) . . ?
O2 C2 O1 124.15(10) . . ?
C3 C2 O1 109.64(9) . . ?
C3 C2 O2 126.14(10) . . ?
C4 C3 C2 108.79(10) . . ?
C5 C3 C2 110.90(9) . . ?
C5 C3 C4 110.55(10) . . ?
C6 C3 C2 106.40(9) . . ?
C6 C3 C4 109.81(10) . . ?
C6 C3 C5 110.29(10) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C3 109.5 . . ?
H6b C6 C3 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C3 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C1 C7 O3 113.16(8) . . ?
H7a C7 O3 108.95(5) . . ?
H7a C7 C1 108.95(6) . . ?
H7b C7 O3 108.95(5) . . ?
H7b C7 C1 108.95(6) . . ?
H7b C7 H7a 107.8 . . ?
O4 C8 O3 122.52(10) . . ?
C9 C8 O3 111.62(9) . . ?
C9 C8 O4 125.85(10) . . ?
C10 C9 C8 108.79(9) . . ?
C11 C9 C8 108.57(9) . . ?
C11 C9 C10 110.51(9) . . ?
C12 C9 C8 108.89(9) . . ?
C12 C9 C10 110.00(10) . . ?
C12 C9 C11 110.05(9) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13 C13 C1 107.98(6) . . ?
C14 C13 C1 113.55(8) . . ?
C14 C13 H13 107.98(6) . . ?
C19 C13 C1 107.26(8) . . ?
C19 C13 H13 107.98(6) . . ?
C19 C13 C14 111.89(9) . . ?
H14a C14 C13 108.52(6) . . ?
H14b C14 C13 108.52(6) . . ?
H14b C14 H14a 107.5 . . ?
C15 C14 C13 114.98(9) . . ?
C15 C14 H14a 108.52(6) . . ?
C15 C14 H14b 108.52(6) . . ?
O6 C15 O5 106.28(9) . . ?
C14 C15 O5 110.59(9) . . ?
C14 C15 O6 108.55(9) . . ?
C18 C15 O5 108.94(9) . . ?
C18 C15 O6 111.25(9) . . ?
C18 C15 C14 111.12(9) . . ?
H16a C16 O6 111.23(7) . . ?
H16b C16 O6 111.23(6) . . ?
H16b C16 H16a 109.1 . . ?
C17 C16 O6 102.69(10) . . ?
C17 C16 H16a 111.23(7) . . ?
C17 C16 H16b 111.23(7) . . ?
C16 C17 O5 103.68(10) . . ?
H17a C17 O5 111.02(7) . . ?
H17a C17 C16 111.02(7) . . ?
H17b C17 O5 111.02(6) . . ?
H17b C17 C16 111.02(7) . . ?
H17b C17 H17a 109.0 . . ?
H18a C18 C15 109.5 . . ?
H18b C18 C15 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C15 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C20 C19 C13 119.20(10) . . ?
C24 C19 C13 122.14(10) . . ?
C24 C19 C20 118.64(10) . . ?
H20 C20 C19 119.65(7) . . ?
C21 C20 C19 120.70(11) . . ?
C21 C20 H20 119.65(7) . . ?
H21 C21 C20 119.94(7) . . ?
C22 C21 C20 120.12(12) . . ?
C22 C21 H21 119.94(7) . . ?
H22 C22 C21 120.24(7) . . ?
C23 C22 C21 119.53(11) . . ?
C23 C22 H22 120.24(7) . . ?
H23 C23 C22 119.78(7) . . ?
C24 C23 C22 120.44(12) . . ?
C24 C23 H23 119.78(7) . . ?
C23 C24 C19 120.52(11) . . ?
H24 C24 C19 119.74(7) . . ?
H24 C24 C23 119.74(7) . . ?
C1A N1A O1A 110.41(8) . . ?
C2A O1A N1A 111.43(8) . . ?
C8A O3A C7A 115.75(8) . . ?
C17A O5A C15A 108.81(9) . . ?
C16A O6A C15A 106.06(9) . . ?
C7A C1A N1A 114.67(9) . . ?
C13A C1A N1A 128.70(9) . . ?
C13A C1A C7A 116.58(9) . . ?
O2A C2A O1A 123.91(10) . . ?
C3A C2A O1A 110.85(9) . . ?
C3A C2A O2A 125.20(10) . . ?
C4A C3A C2A 108.23(9) . . ?
C5A C3A C2A 111.53(9) . . ?
C5A C3A C4A 110.42(9) . . ?
C6A C3A C2A 106.63(9) . . ?
C6A C3A C4A 110.32(10) . . ?
C6A C3A C5A 109.64(9) . . ?
H4Aa C4A C3A 109.5 . . ?
H4Ab C4A C3A 109.5 . . ?
H4Ab C4A H4Aa 109.5 . . ?
H4Ac C4A C3A 109.5 . . ?
H4Ac C4A H4Aa 109.5 . . ?
H4Ac C4A H4Ab 109.5 . . ?
H5Aa C5A C3A 109.5 . . ?
H5Ab C5A C3A 109.5 . . ?
H5Ab C5A H5Aa 109.5 . . ?
H5Ac C5A C3A 109.5 . . ?
H5Ac C5A H5Aa 109.5 . . ?
H5Ac C5A H5Ab 109.5 . . ?
H6Aa C6A C3A 109.5 . . ?
H6Ab C6A C3A 109.5 . . ?
H6Ab C6A H6Aa 109.5 . . ?
H6Ac C6A C3A 109.5 . . ?
H6Ac C6A H6Aa 109.5 . . ?
H6Ac C6A H6Ab 109.5 . . ?
C1A C7A O3A 113.29(8) . . ?
H7Aa C7A O3A 108.92(5) . . ?
H7Aa C7A C1A 108.92(6) . . ?
H7Ab C7A O3A 108.92(5) . . ?
H7Ab C7A C1A 108.92(6) . . ?
H7Ab C7A H7Aa 107.7 . . ?
O4A C8A O3A 122.82(10) . . ?
C9A C8A O3A 111.14(9) . . ?
C9A C8A O4A 126.03(10) . . ?
C10A C9A C8A 108.65(9) . . ?
C11A C9A C8A 108.99(9) . . ?
C11A C9A C10A 110.49(10) . . ?
C12A C9A C8A 109.00(9) . . ?
C12A C9A C10A 110.01(10) . . ?
C12A C9A C11A 109.66(10) . . ?
H10d C10A C9A 109.5 . . ?
H10e C10A C9A 109.5 . . ?
H10e C10A H10d 109.5 . . ?
H10f C10A C9A 109.5 . . ?
H10f C10A H10d 109.5 . . ?
H10f C10A H10e 109.5 . . ?
H11d C11A C9A 109.5 . . ?
H11e C11A C9A 109.5 . . ?
H11e C11A H11d 109.5 . . ?
H11f C11A C9A 109.5 . . ?
H11f C11A H11d 109.5 . . ?
H11f C11A H11e 109.5 . . ?
H12d C12A C9A 109.5 . . ?
H12e C12A C9A 109.5 . . ?
H12e C12A H12d 109.5 . . ?
H12f C12A C9A 109.5 . . ?
H12f C12A H12d 109.5 . . ?
H12f C12A H12e 109.5 . . ?
H13A C13A C1A 107.80(6) . . ?
C14A C13A C1A 113.32(8) . . ?
C14A C13A H13A 107.80(6) . . ?
C19A C13A C1A 108.42(8) . . ?
C19A C13A H13A 107.80(5) . . ?
C19A C13A C14A 111.48(8) . . ?
H14c C14A C13A 108.52(5) . . ?
H14d C14A C13A 108.52(5) . . ?
H14d C14A H14c 107.5 . . ?
C15A C14A C13A 115.00(9) . . ?
C15A C14A H14c 108.52(6) . . ?
C15A C14A H14d 108.52(6) . . ?
O6A C15A O5A 106.16(8) . . ?
C14A C15A O5A 110.65(8) . . ?
C14A C15A O6A 108.40(9) . . ?
C18A C15A O5A 108.30(9) . . ?
C18A C15A O6A 111.74(9) . . ?
C18A C15A C14A 111.47(9) . . ?
H16c C16A O6A 111.19(6) . . ?
H16d C16A O6A 111.19(7) . . ?
H16d C16A H16c 109.1 . . ?
C17A C16A O6A 102.87(10) . . ?
C17A C16A H16c 111.19(7) . . ?
C17A C16A H16d 111.19(7) . . ?
C16A C17A O5A 103.61(10) . . ?
H17c C17A O5A 111.04(6) . . ?
H17c C17A C16A 111.04(7) . . ?
H17d C17A O5A 111.04(6) . . ?
H17d C17A C16A 111.04(7) . . ?
H17d C17A H17c 109.0 . . ?
H18d C18A C15A 109.5 . . ?
H18e C18A C15A 109.5 . . ?
H18e C18A H18d 109.5 . . ?
H18f C18A C15A 109.5 . . ?
H18f C18A H18d 109.5 . . ?
H18f C18A H18e 109.5 . . ?
C20A C19A C13A 119.30(10) . . ?
C24A C19A C13A 122.34(9) . . ?
C24A C19A C20A 118.36(10) . . ?
H20A C20A C19A 119.59(7) . . ?
C21A C20A C19A 120.83(11) . . ?
C21A C20A H20A 119.59(7) . . ?
H21A C21A C20A 119.78(7) . . ?
C22A C21A C20A 120.44(11) . . ?
C22A C21A H21A 119.78(7) . . ?
H22A C22A C21A 120.34(7) . . ?
C23A C22A C21A 119.32(11) . . ?
C23A C22A H22A 120.34(7) . . ?
H23A C23A C22A 119.78(7) . . ?
C24A C23A C22A 120.44(11) . . ?
C24A C23A H23A 119.78(7) . . ?
C23A C24A C19A 120.60(10) . . ?
H24A C24A C19A 119.70(6) . . ?
H24A C24A C23A 119.70(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
