# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_final_a
_audit_block_doi                 10.5517/ccdc.csd.cc26qcht
_database_code_depnum_ccdc_archive 'CCDC 2047286'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H40 N2 O11, C2 H3 N'
_chemical_formula_sum            'C38 H43 N3 O11'
_chemical_formula_weight         717.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.908(11)
_cell_length_b                   8.969(9)
_cell_length_c                   26.35(3)
_cell_angle_alpha                84.32(7)
_cell_angle_beta                 85.34(6)
_cell_angle_gamma                64.95(7)
_cell_volume                     1896(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.468
_cell_measurement_theta_min      2.339
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.4995.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 4.00 0.2510
4.00 3.00 0.00 0.3320
0.00 -3.00 4.00 0.2030
-1.00 -4.00 4.00 0.2230
2.00 1.00 1.00 0.3370
0.00 1.00 -1.00 0.2280
-1.00 0.00 -1.00 0.3000
0.00 -1.00 3.00 0.1750
4.00 2.00 3.00 0.3400
-1.00 1.00 -5.00 0.2360
0.00 0.00 1.00 0.1780
0.00 0.00 -1.00 0.1900
0.00 -1.00 -4.00 0.2200
-1.00 6.00 7.00 0.2710
-5.00 1.00 4.00 0.3050
1.00 -6.00 -7.00 0.2730
-1.00 0.00 -7.00 0.2070
0.00 -1.00 7.00 0.1650
-7.00 -7.00 5.00 0.3970
0.00 -1.00 -7.00 0.1770
0.00 1.00 9.00 0.2240
0.00 3.00 8.00 0.2560

_exptl_crystal_size_max          0.817
_exptl_crystal_size_mid          0.531
_exptl_crystal_size_min          0.381
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42858
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5734
_reflns_number_total             6884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+2.3696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01G,H01H), C015(H01I,H01J)
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O 0.59792(19) -0.09303(19) 0.62607(6) 0.0238(4) Uani 1 1 d . . . . .
O002 O 0.98715(18) 0.08035(19) 0.55780(6) 0.0226(4) Uani 1 1 d . . . . .
O6 O -0.23318(19) 0.8566(2) 0.31902(6) 0.0264(4) Uani 1 1 d . . . . .
O004 O 0.04976(18) 0.4104(2) 0.43914(6) 0.0236(4) Uani 1 1 d . . . . .
O7 O -0.5228(2) 0.8357(2) 0.23403(6) 0.0283(4) Uani 1 1 d . . . . .
O006 O 0.4408(2) 0.5764(2) 0.36809(6) 0.0277(4) Uani 1 1 d . . . . .
O4 O 0.2165(2) 0.2319(2) 0.14537(6) 0.0302(4) Uani 1 1 d . . . . .
O5 O 0.1811(2) 0.44727(19) 0.22035(6) 0.0260(4) Uani 1 1 d . . . . .
O1 O -0.5739(2) 0.7337(2) 0.14041(7) 0.0337(4) Uani 1 1 d . . . . .
O2 O -0.3762(2) 0.5413(2) 0.05990(7) 0.0359(4) Uani 1 1 d . . . . .
O3 O -0.0091(2) 0.3358(2) 0.06046(7) 0.0365(4) Uani 1 1 d . . . . .
N00C N 0.7947(2) -0.0098(2) 0.59106(7) 0.0191(4) Uani 1 1 d . . . . .
N00D N 0.2533(2) 0.4766(2) 0.40004(7) 0.0180(4) Uani 1 1 d . . . . .
C00E C 0.4620(3) 0.2997(2) 0.48014(8) 0.0156(4) Uani 1 1 d . . . . .
C00F C 0.5703(3) 0.2008(2) 0.51844(8) 0.0161(4) Uani 1 1 d . . . . .
C00G C 0.3018(3) 0.3046(3) 0.48110(8) 0.0171(4) Uani 1 1 d . . . . .
C00H C 0.7300(3) 0.1974(3) 0.51804(8) 0.0166(4) Uani 1 1 d . . . . .
C00I C 0.6354(3) -0.0050(3) 0.59416(8) 0.0184(5) Uani 1 1 d . . . . .
C00J C 0.1596(3) 0.5396(3) 0.35419(8) 0.0185(5) Uani 1 1 d . . . . .
C00K C 0.5147(3) 0.3933(3) 0.44248(8) 0.0169(4) Uani 1 1 d . . . . .
C00L C 0.4042(3) 0.4906(3) 0.40068(8) 0.0186(5) Uani 1 1 d . . . . .
C00N C 0.5180(3) 0.1071(3) 0.55602(8) 0.0173(4) Uani 1 1 d . . . . .
C00O C 0.1895(3) 0.4007(3) 0.43984(8) 0.0181(5) Uani 1 1 d . . . . .
C00P C 0.7777(3) 0.2929(3) 0.48180(8) 0.0190(5) Uani 1 1 d . . . A 1
C00Q C 0.6694(3) 0.3913(3) 0.44386(8) 0.0192(5) Uani 1 1 d . . . . .
C00R C 0.2518(3) 0.2156(3) 0.51894(8) 0.0187(5) Uani 1 1 d . . . . .
C00S C 0.3601(3) 0.1160(3) 0.55647(9) 0.0194(5) Uani 1 1 d . . . . .
C00T C -0.0830(3) 0.7255(3) 0.31278(9) 0.0205(5) Uani 1 1 d . . . . .
C00U C 0.1324(3) 0.5138(3) 0.26686(8) 0.0217(5) Uani 1 1 d . . . . .
C00V C 0.0091(3) 0.6728(3) 0.35642(9) 0.0200(5) Uani 1 1 d . . . . .
C00W C 0.2247(3) 0.4557(3) 0.31007(9) 0.0201(5) Uani 1 1 d . . . . .
C00X C 0.8481(3) 0.0879(3) 0.55658(8) 0.0194(5) Uani 1 1 d . . . . .
C00Y C 0.9147(3) -0.1250(3) 0.62781(9) 0.0210(5) Uani 1 1 d . . . . .
C00Z C -0.3458(3) 0.9061(3) 0.27824(9) 0.0237(5) Uani 1 1 d . . . . .
C010 C -0.4271(3) 0.7895(3) 0.27808(9) 0.0259(5) Uani 1 1 d . . . . .
C011 C -0.0218(3) 0.6481(3) 0.26795(9) 0.0218(5) Uani 1 1 d . . . . .
C012 C 0.9106(3) -0.0454(3) 0.67625(9) 0.0256(5) Uani 1 1 d . . . . .
C013 C -0.6110(3) 0.7369(3) 0.23133(10) 0.0303(6) Uani 1 1 d . . . . .
C014 C 0.3186(3) 0.2892(3) 0.21881(9) 0.0276(5) Uani 1 1 d . . . . .
H01G H 0.291773 0.205489 0.240018 0.033 Uiso 1 1 calc R U . . .
H01H H 0.417091 0.293053 0.232458 0.033 Uiso 1 1 calc R U . . .
C015 C 0.3542(3) 0.2442(3) 0.16434(9) 0.0301(6) Uani 1 1 d . . . . .
H01I H 0.378972 0.329407 0.143233 0.036 Uiso 1 1 calc R U . . .
H01J H 0.452690 0.137523 0.162258 0.036 Uiso 1 1 calc R U . . .
C016 C 0.2564(3) 0.1736(4) 0.09564(10) 0.0335(6) Uani 1 1 d . . . . .
C017 C 1.0369(3) -0.1637(4) 0.71376(10) 0.0314(6) Uani 1 1 d . . . . .
C018 C 0.1074(4) 0.1720(3) 0.07354(11) 0.0360(6) Uani 1 1 d . . . . .
C019 C 1.2142(3) -0.2350(4) 0.69142(11) 0.0330(6) Uani 1 1 d . . . . .
C01A C -0.6390(4) 0.7178(4) 0.09480(10) 0.0349(6) Uani 1 1 d . . . . .
C01B C -0.6959(3) 0.7790(4) 0.18174(10) 0.0325(6) Uani 1 1 d . . . . .
C01C C -0.5131(4) 0.6953(3) 0.05141(11) 0.0355(6) Uani 1 1 d . . . . .
C01D C -0.2571(4) 0.5067(4) 0.01787(10) 0.0367(6) Uani 1 1 d . . . . .
N01E N -0.2319(4) 0.1368(5) 0.17223(10) 0.0662(9) Uani 1 1 d . . . . .
C01F C -0.2183(4) 0.2584(5) 0.17144(10) 0.0438(8) Uani 1 1 d . . . . .
C01G C -0.1978(4) 0.4101(4) 0.17126(12) 0.0428(7) Uani 1 1 d . . . . .
C01H C -0.1249(4) 0.3357(4) 0.02652(11) 0.0407(7) Uani 1 1 d . . . . .
H00P H 0.889(3) 0.292(3) 0.4819(8) 0.015(6) Uiso 1 1 d . . . B 1
H011 H -0.081(3) 0.682(3) 0.2375(9) 0.013(6) Uiso 1 1 d . . . . .
H00R H 0.144(3) 0.217(3) 0.5187(9) 0.019(6) Uiso 1 1 d . . . . .
H00Q H 0.702(3) 0.457(3) 0.4179(9) 0.021(6) Uiso 1 1 d . . . . .
H00S H 0.330(3) 0.053(3) 0.5826(9) 0.017(6) Uiso 1 1 d . . . . .
H00A H 1.021(3) -0.166(3) 0.6094(9) 0.016(6) Uiso 1 1 d . . . . .
H00C H -0.290(3) 0.914(3) 0.2450(10) 0.025(6) Uiso 1 1 d . . . . .
H00B H 0.887(3) -0.221(3) 0.6343(8) 0.012(5) Uiso 1 1 d . . . . .
H01C H 0.801(3) -0.003(3) 0.6919(9) 0.023(6) Uiso 1 1 d . . . . .
H00D H -0.426(3) 1.018(3) 0.2854(9) 0.022(6) Uiso 1 1 d . . . . .
H00V H -0.030(3) 0.723(3) 0.3869(10) 0.028(7) Uiso 1 1 d . . . . .
H01D H 0.934(3) 0.055(3) 0.6664(10) 0.029(7) Uiso 1 1 d . . . . .
H01A H -0.492(3) 0.788(3) 0.3097(10) 0.024(6) Uiso 1 1 d . . . . .
H01O H 0.055(3) 0.113(3) 0.0993(10) 0.026(7) Uiso 1 1 d . . . . .
H01T H -0.744(4) 0.819(4) 0.0872(10) 0.035(7) Uiso 1 1 d . . . . .
H01P H 0.143(3) 0.108(3) 0.0426(11) 0.033(7) Uiso 1 1 d . . . . .
H01B H -0.349(3) 0.674(3) 0.2765(9) 0.025(6) Uiso 1 1 d . . . . .
H01U H -0.671(3) 0.618(3) 0.1003(9) 0.027(7) Uiso 1 1 d . . . . .
H01X H -0.481(3) 0.787(4) 0.0477(10) 0.033(7) Uiso 1 1 d . . . . .
H00W H 0.329(4) 0.360(4) 0.3113(10) 0.038(8) Uiso 1 1 d . . . . .
H01Y H -0.565(3) 0.697(3) 0.0188(10) 0.031(7) Uiso 1 1 d . . . . .
H01V H -0.767(3) 0.899(3) 0.1779(9) 0.025(7) Uiso 1 1 d . . . . .
H01K H 0.296(4) 0.248(4) 0.0734(11) 0.042(8) Uiso 1 1 d . . . . .
H01Z H -0.316(3) 0.513(3) -0.0145(10) 0.032(7) Uiso 1 1 d . . . . .
H01E H -0.538(4) 0.621(4) 0.2340(10) 0.033(7) Uiso 1 1 d . . . . .
H01 H -0.071(4) 0.300(4) -0.0067(11) 0.038(8) Uiso 1 1 d . . . . .
H H -0.208(4) 0.588(4) 0.0135(10) 0.037(8) Uiso 1 1 d . . . . .
H01F H -0.689(4) 0.752(4) 0.2603(11) 0.038(8) Uiso 1 1 d . . . . .
H01W H -0.764(4) 0.715(4) 0.1822(11) 0.039(8) Uiso 1 1 d . . . . .
H01L H 0.351(4) 0.058(4) 0.0986(11) 0.043(8) Uiso 1 1 d . . . . .
HA H -0.172(4) 0.257(4) 0.0417(12) 0.051(9) Uiso 1 1 d . . . . .
H1 H -0.215(5) 0.450(5) 0.2063(16) 0.076(12) Uiso 1 1 d . . . . .
HB H -0.094(6) 0.406(5) 0.1605(15) 0.081(13) Uiso 1 1 d . . . . .
HC H -0.273(5) 0.505(5) 0.1480(16) 0.089(13) Uiso 1 1 d . . . . .
H01M H 1.030(3) -0.099(3) 0.7438(11) 0.034(7) Uiso 1 1 d . . . . .
H01N H 1.003(4) -0.256(4) 0.7259(11) 0.043(8) Uiso 1 1 d . . . . .
H01Q H 1.230(4) -0.315(4) 0.6662(12) 0.045(8) Uiso 1 1 d . . . . .
H01R H 1.292(4) -0.290(4) 0.7185(13) 0.053(9) Uiso 1 1 d . . . . .
H01S H 1.243(4) -0.150(4) 0.6726(12) 0.047(9) Uiso 1 1 d . . . . .


_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
O001 C00I 1.220(3) . ?
O002 C00X 1.214(3) . ?
O6 C00T 1.367(3) . ?
O6 C00Z 1.436(3) . ?
O004 C00O 1.212(3) . ?
O7 C010 1.419(3) . ?
O7 C013 1.420(3) . ?
O006 C00L 1.213(3) . ?
O4 C015 1.411(3) . ?
O4 C016 1.421(3) . ?
O5 C00U 1.373(3) . ?
O5 C014 1.430(3) . ?
O1 C01A 1.421(3) . ?
O1 C01B 1.433(4) . ?
O2 C01C 1.415(4) . ?
O2 C01D 1.431(4) . ?
O3 C018 1.422(4) . ?
O3 C01H 1.420(4) . ?
N00C C00I 1.397(3) . ?
N00C C00X 1.395(3) . ?
N00C C00Y 1.477(3) . ?
N00D C00J 1.451(3) . ?
N00D C00L 1.403(3) . ?
N00D C00O 1.406(3) . ?
C00E C00F 1.412(3) . ?
C00E C00G 1.406(3) . ?
C00E C00K 1.416(3) . ?
C00F C00H 1.410(3) . ?
C00F C00N 1.413(3) . ?
C00G C00O 1.479(3) . ?
C00G C00R 1.379(3) . ?
C00H C00P 1.380(3) . ?
C00H C00X 1.485(3) . ?
C00I C00N 1.481(3) . ?
C00J C00V 1.368(4) . ?
C00J C00W 1.396(3) . ?
C00K C00L 1.484(3) . ?
C00K C00Q 1.374(4) . ?
C00N C00S 1.373(4) . ?
C00P C00Q 1.404(4) . ?
C00P H00P 0.99(2) . ?
C00Q H00Q 0.97(3) . ?
C00R C00S 1.399(3) . ?
C00R H00R 0.95(3) . ?
C00S H00S 0.94(2) . ?
C00T C00V 1.392(3) . ?
C00T C011 1.383(4) . ?
C00U C00W 1.384(3) . ?
C00U C011 1.392(4) . ?
C00V H00V 0.93(3) . ?
C00W H00W 0.96(3) . ?
C00Y C012 1.514(4) . ?
C00Y H00A 0.97(3) . ?
C00Y H00B 0.99(2) . ?
C00Z C010 1.503(4) . ?
C00Z H00C 0.98(3) . ?
C00Z H00D 0.98(3) . ?
C010 H01A 0.98(3) . ?
C010 H01B 0.98(3) . ?
C011 H011 0.95(2) . ?
C012 C017 1.527(4) . ?
C012 H01C 0.96(3) . ?
C012 H01D 1.01(3) . ?
C013 C01B 1.498(4) . ?
C013 H01E 0.96(3) . ?
C013 H01F 0.97(3) . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 C015 1.502(4) . ?
C015 H01I 0.9900 . ?
C015 H01J 0.9900 . ?
C016 C018 1.499(4) . ?
C016 H01K 1.01(3) . ?
C016 H01L 1.03(3) . ?
C017 C019 1.523(4) . ?
C017 H01M 1.01(3) . ?
C017 H01N 1.01(3) . ?
C018 H01O 1.02(3) . ?
C018 H01P 1.00(3) . ?
C019 H01Q 0.99(3) . ?
C019 H01R 0.98(3) . ?
C019 H01S 0.98(3) . ?
C01A C01C 1.500(4) . ?
C01A H01T 1.01(3) . ?
C01A H01U 1.04(3) . ?
C01B H01V 0.99(3) . ?
C01B H01W 1.00(3) . ?
C01C H01X 0.97(3) . ?
C01C H01Y 1.01(3) . ?
C01D C01H 1.496(5) . ?
C01D H01Z 1.02(3) . ?
C01D H 0.99(3) . ?
N01E C01F 1.145(5) . ?
C01F C01G 1.448(5) . ?
C01G H1 1.00(4) . ?
C01G HB 0.93(4) . ?
C01G HC 1.01(4) . ?
C01H H01 0.98(3) . ?
C01H HA 1.00(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
C00T O6 C00Z 117.99(19) . . ?
C010 O7 C013 111.7(2) . . ?
C015 O4 C016 110.1(2) . . ?
C00U O5 C014 117.55(19) . . ?
C01A O1 C01B 112.6(2) . . ?
C01C O2 C01D 111.7(2) . . ?
C01H O3 C018 110.6(2) . . ?
C00I N00C C00Y 117.43(19) . . ?
C00X N00C C00I 125.03(19) . . ?
C00X N00C C00Y 117.5(2) . . ?
C00L N00D C00J 117.52(18) . . ?
C00L N00D C00O 124.73(19) . . ?
C00O N00D C00J 117.71(19) . . ?
C00F C00E C00K 119.9(2) . . ?
C00G C00E C00F 118.5(2) . . ?
C00G C00E C00K 121.6(2) . . ?
C00E C00F C00N 120.0(2) . . ?
C00H C00F C00E 118.7(2) . . ?
C00H C00F C00N 121.3(2) . . ?
C00E C00G C00O 119.4(2) . . ?
C00R C00G C00E 120.5(2) . . ?
C00R C00G C00O 120.1(2) . . ?
C00F C00H C00X 119.3(2) . . ?
C00P C00H C00F 120.6(2) . . ?
C00P C00H C00X 120.1(2) . . ?
O001 C00I N00C 120.9(2) . . ?
O001 C00I C00N 122.3(2) . . ?
N00C C00I C00N 116.9(2) . . ?
C00V C00J N00D 119.2(2) . . ?
C00V C00J C00W 122.9(2) . . ?
C00W C00J N00D 117.9(2) . . ?
C00E C00K C00L 119.9(2) . . ?
C00Q C00K C00E 120.2(2) . . ?
C00Q C00K C00L 119.9(2) . . ?
O006 C00L N00D 120.8(2) . . ?
O006 C00L C00K 122.9(2) . . ?
N00D C00L C00K 116.26(19) . . ?
C00F C00N C00I 119.9(2) . . ?
C00S C00N C00F 120.2(2) . . ?
C00S C00N C00I 119.8(2) . . ?
O004 C00O N00D 120.8(2) . . ?
O004 C00O C00G 122.0(2) . . ?
N00D C00O C00G 117.2(2) . . ?
C00H C00P C00Q 120.5(2) . . ?
C00H C00P H00P 120.5(13) . . ?
C00Q C00P H00P 119.0(13) . . ?
C00K C00Q C00P 120.2(2) . . ?
C00K C00Q H00Q 118.5(15) . . ?
C00P C00Q H00Q 121.3(15) . . ?
C00G C00R C00S 120.8(2) . . ?
C00G C00R H00R 120.1(14) . . ?
C00S C00R H00R 119.1(14) . . ?
C00N C00S C00R 119.9(2) . . ?
C00N C00S H00S 117.3(15) . . ?
C00R C00S H00S 122.8(15) . . ?
O6 C00T C00V 114.1(2) . . ?
O6 C00T C011 125.2(2) . . ?
C011 C00T C00V 120.8(2) . . ?
O5 C00U C00W 124.5(2) . . ?
O5 C00U C011 114.5(2) . . ?
C00W C00U C011 121.0(2) . . ?
C00J C00V C00T 118.3(2) . . ?
C00J C00V H00V 119.7(16) . . ?
C00T C00V H00V 122.0(16) . . ?
C00J C00W H00W 118.9(17) . . ?
C00U C00W C00J 117.6(2) . . ?
C00U C00W H00W 123.5(17) . . ?
O002 C00X N00C 120.7(2) . . ?
O002 C00X C00H 121.9(2) . . ?
N00C C00X C00H 117.4(2) . . ?
N00C C00Y C012 112.2(2) . . ?
N00C C00Y H00A 105.8(14) . . ?
N00C C00Y H00B 106.2(13) . . ?
C012 C00Y H00A 114.5(14) . . ?
C012 C00Y H00B 112.6(13) . . ?
H00A C00Y H00B 104.9(19) . . ?
O6 C00Z C010 110.3(2) . . ?
O6 C00Z H00C 111.3(15) . . ?
O6 C00Z H00D 104.2(14) . . ?
C010 C00Z H00C 111.3(15) . . ?
C010 C00Z H00D 112.5(15) . . ?
H00C C00Z H00D 107(2) . . ?
O7 C010 C00Z 107.1(2) . . ?
O7 C010 H01A 113.1(15) . . ?
O7 C010 H01B 107.8(15) . . ?
C00Z C010 H01A 112.0(15) . . ?
C00Z C010 H01B 114.2(15) . . ?
H01A C010 H01B 103(2) . . ?
C00T C011 C00U 119.5(2) . . ?
C00T C011 H011 122.8(14) . . ?
C00U C011 H011 117.7(14) . . ?
C00Y C012 C017 112.1(2) . . ?
C00Y C012 H01C 110.7(15) . . ?
C00Y C012 H01D 107.8(15) . . ?
C017 C012 H01C 110.9(15) . . ?
C017 C012 H01D 110.3(15) . . ?
H01C C012 H01D 105(2) . . ?
O7 C013 C01B 109.5(2) . . ?
O7 C013 H01E 111.2(17) . . ?
O7 C013 H01F 110.3(17) . . ?
C01B C013 H01E 109.3(16) . . ?
C01B C013 H01F 111.6(17) . . ?
H01E C013 H01F 105(2) . . ?
O5 C014 H01G 110.0 . . ?
O5 C014 H01H 110.0 . . ?
O5 C014 C015 108.4(2) . . ?
H01G C014 H01H 108.4 . . ?
C015 C014 H01G 110.0 . . ?
C015 C014 H01H 110.0 . . ?
O4 C015 C014 110.2(2) . . ?
O4 C015 H01I 109.6 . . ?
O4 C015 H01J 109.6 . . ?
C014 C015 H01I 109.6 . . ?
C014 C015 H01J 109.6 . . ?
H01I C015 H01J 108.1 . . ?
O4 C016 C018 110.6(2) . . ?
O4 C016 H01K 108.6(17) . . ?
O4 C016 H01L 107.6(16) . . ?
C018 C016 H01K 109.8(17) . . ?
C018 C016 H01L 111.5(17) . . ?
H01K C016 H01L 109(2) . . ?
C012 C017 H01M 106.7(16) . . ?
C012 C017 H01N 108.5(17) . . ?
C019 C017 C012 113.6(2) . . ?
C019 C017 H01M 109.4(16) . . ?
C019 C017 H01N 109.8(17) . . ?
H01M C017 H01N 109(2) . . ?
O3 C018 C016 110.3(2) . . ?
O3 C018 H01O 110.8(15) . . ?
O3 C018 H01P 109.8(16) . . ?
C016 C018 H01O 109.3(15) . . ?
C016 C018 H01P 109.4(16) . . ?
H01O C018 H01P 107(2) . . ?
C017 C019 H01Q 111.2(18) . . ?
C017 C019 H01R 110.3(19) . . ?
C017 C019 H01S 112.1(19) . . ?
H01Q C019 H01R 109(3) . . ?
H01Q C019 H01S 105(3) . . ?
H01R C019 H01S 109(3) . . ?
O1 C01A C01C 109.7(2) . . ?
O1 C01A H01T 109.8(16) . . ?
O1 C01A H01U 109.0(14) . . ?
C01C C01A H01T 110.3(16) . . ?
C01C C01A H01U 111.2(14) . . ?
H01T C01A H01U 107(2) . . ?
O1 C01B C013 109.5(2) . . ?
O1 C01B H01V 109.5(15) . . ?
O1 C01B H01W 109.7(16) . . ?
C013 C01B H01V 109.6(15) . . ?
C013 C01B H01W 107.6(16) . . ?
H01V C01B H01W 111(2) . . ?
O2 C01C C01A 108.9(2) . . ?
O2 C01C H01X 112.4(17) . . ?
O2 C01C H01Y 109.7(15) . . ?
C01A C01C H01X 110.3(16) . . ?
C01A C01C H01Y 108.9(16) . . ?
H01X C01C H01Y 107(2) . . ?
O2 C01D C01H 109.2(2) . . ?
O2 C01D H01Z 108.4(16) . . ?
O2 C01D H 111.0(17) . . ?
C01H C01D H01Z 108.6(15) . . ?
C01H C01D H 110.6(17) . . ?
H01Z C01D H 109(2) . . ?
N01E C01F C01G 178.6(4) . . ?
C01F C01G H1 111(2) . . ?
C01F C01G HB 117(3) . . ?
C01F C01G HC 115(2) . . ?
H1 C01G HB 104(3) . . ?
H1 C01G HC 107(3) . . ?
HB C01G HC 101(3) . . ?
O3 C01H C01D 109.7(3) . . ?
O3 C01H H01 110.8(17) . . ?
O3 C01H HA 108.3(19) . . ?
C01D C01H H01 107.5(17) . . ?
C01D C01H HA 111.5(19) . . ?
H01 C01H HA 109(2) . . ?

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
O001 C00I C00N C00F -177.1(2) . . . . ?
O001 C00I C00N C00S 1.1(3) . . . . ?
O6 C00T C00V C00J 178.5(2) . . . . ?
O6 C00T C011 C00U -179.0(2) . . . . ?
O6 C00Z C010 O7 -174.16(18) . . . . ?
O7 C013 C01B O1 65.4(3) . . . . ?
O4 C016 C018 O3 71.8(3) . . . . ?
O5 C00U C00W C00J 178.4(2) . . . . ?
O5 C00U C011 C00T -179.7(2) . . . . ?
O5 C014 C015 O4 -62.1(3) . . . . ?
O1 C01A C01C O2 66.9(3) . . . . ?
O2 C01D C01H O3 -80.4(3) . . . . ?
N00C C00I C00N C00F 0.9(3) . . . . ?
N00C C00I C00N C00S 179.06(19) . . . . ?
N00C C00Y C012 C017 -179.0(2) . . . . ?
N00D C00J C00V C00T -176.4(2) . . . . ?
N00D C00J C00W C00U 178.2(2) . . . . ?
C00E C00F C00H C00P 1.9(3) . . . . ?
C00E C00F C00H C00X -177.12(18) . . . . ?
C00E C00F C00N C00I 176.03(19) . . . . ?
C00E C00F C00N C00S -2.2(3) . . . . ?
C00E C00G C00O O004 -179.3(2) . . . . ?
C00E C00G C00O N00D 3.0(3) . . . . ?
C00E C00G C00R C00S -1.3(3) . . . . ?
C00E C00K C00L O006 178.1(2) . . . . ?
C00E C00K C00L N00D -2.9(3) . . . . ?
C00E C00K C00Q C00P 1.7(3) . . . . ?
C00F C00E C00G C00O -176.90(19) . . . . ?
C00F C00E C00G C00R 0.5(3) . . . . ?
C00F C00E C00K C00L 176.86(19) . . . . ?
C00F C00E C00K C00Q -1.6(3) . . . . ?
C00F C00H C00P C00Q -1.8(3) . . . . ?
C00F C00H C00X O002 179.9(2) . . . . ?
C00F C00H C00X N00C 1.3(3) . . . . ?
C00F C00N C00S C00R 1.4(3) . . . . ?
C00G C00E C00F C00H -179.05(19) . . . . ?
C00G C00E C00F C00N 1.2(3) . . . . ?
C00G C00E C00K C00L -4.4(3) . . . . ?
C00G C00E C00K C00Q 177.2(2) . . . . ?
C00G C00R C00S C00N 0.4(3) . . . . ?
C00H C00F C00N C00I -3.7(3) . . . . ?
C00H C00F C00N C00S 178.1(2) . . . . ?
C00H C00P C00Q C00K 0.0(3) . . . . ?
C00I N00C C00X O002 177.1(2) . . . . ?
C00I N00C C00X C00H -4.3(3) . . . . ?
C00I N00C C00Y C012 -90.3(3) . . . . ?
C00I C00N C00S C00R -176.8(2) . . . . ?
C00J N00D C00L O006 12.3(3) . . . . ?
C00J N00D C00L C00K -166.78(18) . . . . ?
C00J N00D C00O O004 -11.2(3) . . . . ?
C00J N00D C00O C00G 166.66(18) . . . . ?
C00K C00E C00F C00H -0.2(3) . . . . ?
C00K C00E C00F C00N -179.94(19) . . . . ?
C00K C00E C00G C00O 4.3(3) . . . . ?
C00K C00E C00G C00R -178.3(2) . . . . ?
C00L N00D C00J C00V -113.9(2) . . . . ?
C00L N00D C00J C00W 69.1(3) . . . . ?
C00L N00D C00O O004 171.3(2) . . . . ?
C00L N00D C00O C00G -10.9(3) . . . . ?
C00L C00K C00Q C00P -176.7(2) . . . . ?
C00N C00F C00H C00P -178.4(2) . . . . ?
C00N C00F C00H C00X 2.6(3) . . . . ?
C00O N00D C00J C00V 68.3(3) . . . . ?
C00O N00D C00J C00W -108.7(2) . . . . ?
C00O N00D C00L O006 -170.1(2) . . . . ?
C00O N00D C00L C00K 10.8(3) . . . . ?
C00O C00G C00R C00S 176.1(2) . . . . ?
C00P C00H C00X O002 0.8(3) . . . . ?
C00P C00H C00X N00C -177.76(19) . . . . ?
C00Q C00K C00L O006 -3.5(3) . . . . ?
C00Q C00K C00L N00D 175.57(19) . . . . ?
C00R C00G C00O O004 3.4(3) . . . . ?
C00R C00G C00O N00D -174.43(19) . . . . ?
C00T O6 C00Z C010 76.7(3) . . . . ?
C00U O5 C014 C015 -177.7(2) . . . . ?
C00V C00J C00W C00U 1.3(3) . . . . ?
C00V C00T C011 C00U 1.3(3) . . . . ?
C00W C00J C00V C00T 0.5(3) . . . . ?
C00W C00U C011 C00T 0.6(3) . . . . ?
C00X N00C C00I O001 -178.8(2) . . . . ?
C00X N00C C00I C00N 3.2(3) . . . . ?
C00X N00C C00Y C012 88.4(3) . . . . ?
C00X C00H C00P C00Q 177.2(2) . . . . ?
C00Y N00C C00I O001 -0.1(3) . . . . ?
C00Y N00C C00I C00N -178.10(18) . . . . ?
C00Y N00C C00X O002 -1.6(3) . . . . ?
C00Y N00C C00X C00H 177.04(18) . . . . ?
C00Y C012 C017 C019 56.4(3) . . . . ?
C00Z O6 C00T C00V -172.1(2) . . . . ?
C00Z O6 C00T C011 8.2(3) . . . . ?
C010 O7 C013 C01B -174.3(2) . . . . ?
C011 C00T C00V C00J -1.8(3) . . . . ?
C011 C00U C00W C00J -1.8(3) . . . . ?
C013 O7 C010 C00Z -177.5(2) . . . . ?
C014 O5 C00U C00W 13.2(3) . . . . ?
C014 O5 C00U C011 -166.5(2) . . . . ?
C015 O4 C016 C018 -175.8(2) . . . . ?
C016 O4 C015 C014 -174.3(2) . . . . ?
C018 O3 C01H C01D 173.7(2) . . . . ?
C01A O1 C01B C013 160.4(2) . . . . ?
C01B O1 C01A C01C 171.6(2) . . . . ?
C01C O2 C01D C01H -174.1(2) . . . . ?
C01D O2 C01C C01A 175.5(2) . . . . ?
C01H O3 C018 C016 162.8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.651 0.000 0.000 226.6 52.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/pentane'
