# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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#######################################################################

data_tcd1005
_database_code_depnum_ccdc_archive 'CCDC 1865406'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N O6'
_chemical_formula_sum            'C22 H21 N O6'
_chemical_formula_weight         395.40
_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                   11.4121(3)
_cell_length_b                   11.4588(3)
_cell_length_c                   15.1821(4)
_cell_angle_alpha                82.2960(10)
_cell_angle_beta                 79.7080(10)
_cell_angle_gamma                78.8140(10)
_cell_volume                     1906.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0586 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.9391. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7538
_reflns_number_total             9558
_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, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          
'Two independent molecules in the asymmetric unit with identical chirality. The Model has Chirality at C5, R; C5A, R; C16, S; C16A, S; C17, S; C17A, S.'
_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:
 C5(H5), C16(H16), C17(H17), C5A(H5A), C16A(H16A), C17A(H17A)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C19A(H19A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C1A(H1AA,H1AB,
 H1AC), C15A(H15D,H15E,H15F), C27A(H27D,H27E,H27F)
;
_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
C1 C 0.13895(13) 0.65567(12) 0.58315(11) 0.0249(3) Uani 1 1 d . . . . .
H1A H 0.157174 0.724204 0.540350 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.184027 0.648709 0.633373 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.052034 0.667335 0.606068 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.17578(11) 0.44500(11) 0.59189(9) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.20319(11) 0.33932(11) 0.53600(8) 0.0135(2) Uani 1 1 d . . . . .
H5 H 0.139666 0.351694 0.496405 0.016 Uiso 1 1 calc R . . . .
C6 C 0.32442(11) 0.33386(11) 0.47476(8) 0.0133(2) Uani 1 1 d . . . . .
C7 C 0.42189(12) 0.36258(11) 0.50591(9) 0.0161(2) Uani 1 1 d . . . . .
H7 H 0.411377 0.385828 0.564972 0.019 Uiso 1 1 calc R . . . .
C8 C 0.53420(12) 0.35770(12) 0.45183(9) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.599793 0.377261 0.474222 0.022 Uiso 1 1 calc R . . . .
C9 C 0.55112(12) 0.32441(12) 0.36527(9) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.627758 0.322008 0.328102 0.023 Uiso 1 1 calc R . . . .
C10 C 0.45571(12) 0.29479(12) 0.33355(9) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.467151 0.271663 0.274395 0.021 Uiso 1 1 calc R . . . .
C11 C 0.34255(11) 0.29849(11) 0.38757(8) 0.0141(2) Uani 1 1 d . . . . .
C12 C 0.24477(11) 0.25698(11) 0.35289(8) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.17015(13) 0.23025(13) 0.22361(9) 0.0210(3) Uani 1 1 d . . . . .
H15A H 0.191236 0.239962 0.157895 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.088370 0.274040 0.241405 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.173123 0.145198 0.244593 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.19118(11) 0.22267(11) 0.59810(8) 0.0138(2) Uani 1 1 d . . . . .
H16 H 0.199848 0.237653 0.659817 0.017 Uiso 1 1 calc R . . . .
C17 C 0.27828(11) 0.10610(11) 0.57573(8) 0.0145(2) Uani 1 1 d . . . . .
H17 H 0.313136 0.114776 0.510396 0.017 Uiso 1 1 calc R . . . .
C18 C 0.38126(12) 0.07080(11) 0.62969(9) 0.0166(2) Uani 1 1 d . . . . .
C19 C 0.49981(12) 0.07597(12) 0.58876(10) 0.0206(3) Uani 1 1 d . . . . .
H19 H 0.516453 0.100933 0.526252 0.025 Uiso 1 1 calc R . . . .
C20 C 0.59393(13) 0.04473(14) 0.63907(11) 0.0276(3) Uani 1 1 d . . . . .
H20 H 0.674483 0.049282 0.610955 0.033 Uiso 1 1 calc R . . . .
C21 C 0.57055(15) 0.00708(14) 0.72982(11) 0.0314(4) Uani 1 1 d . . . . .
H21 H 0.635051 -0.015031 0.763913 0.038 Uiso 1 1 calc R . . . .
C22 C 0.45304(15) 0.00164(14) 0.77098(10) 0.0288(3) Uani 1 1 d . . . . .
H22 H 0.437079 -0.024579 0.833317 0.035 Uiso 1 1 calc R . . . .
C23 C 0.35855(13) 0.03427(12) 0.72166(9) 0.0212(3) Uani 1 1 d . . . . .
H23 H 0.277932 0.031767 0.750579 0.025 Uiso 1 1 calc R . . . .
C24 C 0.19594(13) 0.01270(12) 0.59109(9) 0.0192(3) Uani 1 1 d . . . . .
C27 C -0.02698(14) 0.01087(15) 0.62094(12) 0.0319(4) Uani 1 1 d . . . . .
H27A H -0.000125 -0.074162 0.612991 0.048 Uiso 1 1 calc GR . . . .
H27B H -0.080974 0.047475 0.577540 0.048 Uiso 1 1 calc GR . . . .
H27C H -0.070293 0.019300 0.682217 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.06631(12) 0.19284(12) 0.60390(8) 0.0169(3) Uani 1 1 d . . . . .
N26 N 0.07752(10) 0.07022(10) 0.60620(8) 0.0199(2) Uani 1 1 d . . . . .
O2 O 0.17384(9) 0.54742(8) 0.53829(7) 0.0216(2) Uani 1 1 d . . . . .
O4 O 0.15461(9) 0.43887(9) 0.67262(6) 0.0238(2) Uani 1 1 d . . . . .
O13 O 0.16662(8) 0.20844(8) 0.39922(6) 0.01835(19) Uani 1 1 d . . . . .
O14 O 0.25536(9) 0.27684(8) 0.26334(6) 0.0192(2) Uani 1 1 d . . . . .
O25 O 0.22672(10) -0.09411(9) 0.58851(8) 0.0298(2) Uani 1 1 d . . . . .
O29 O -0.02853(8) 0.26163(9) 0.60611(7) 0.0229(2) Uani 1 1 d . . . . .
C1A C 0.17501(16) 0.79153(13) 0.82517(11) 0.0314(4) Uani 1 1 d . . . . .
H1AA H 0.199562 0.835890 0.767126 0.047 Uiso 1 1 calc GR . . . .
H1AB H 0.208547 0.819024 0.872207 0.047 Uiso 1 1 calc GR . . . .
H1AC H 0.086552 0.805287 0.839567 0.047 Uiso 1 1 calc GR . . . .
C3A C 0.19655(11) 0.59455(11) 0.89675(9) 0.0158(2) Uani 1 1 d . . . . .
C5A C 0.24062(11) 0.46417(11) 0.87961(8) 0.0138(2) Uani 1 1 d . . . . .
H5A H 0.267307 0.460113 0.813499 0.017 Uiso 1 1 calc R . . . .
C6A C 0.34829(11) 0.41227(11) 0.92829(8) 0.0142(2) Uani 1 1 d . . . . .
C7A C 0.32961(12) 0.41040(12) 1.02185(9) 0.0176(3) Uani 1 1 d . . . . .
H7A H 0.251569 0.440730 1.052210 0.021 Uiso 1 1 calc R . . . .
C8A C 0.42231(13) 0.36531(13) 1.07149(9) 0.0214(3) Uani 1 1 d . . . . .
H8A H 0.407588 0.365129 1.135103 0.026 Uiso 1 1 calc R . . . .
C9A C 0.53606(13) 0.32069(13) 1.02824(10) 0.0226(3) Uani 1 1 d . . . . .
H9A H 0.599572 0.288784 1.062065 0.027 Uiso 1 1 calc R . . . .
C10A C 0.55728(12) 0.32256(12) 0.93558(9) 0.0193(3) Uani 1 1 d . . . . .
H10A H 0.635980 0.292774 0.906028 0.023 Uiso 1 1 calc R . . . .
C11A C 0.46451(11) 0.36769(11) 0.88464(8) 0.0151(2) Uani 1 1 d . . . . .
C12A C 0.49401(11) 0.36303(12) 0.78484(9) 0.0167(2) Uani 1 1 d . . . . .
C15A C 0.65012(12) 0.35758(14) 0.65971(9) 0.0237(3) Uani 1 1 d . . . . .
H15D H 0.614704 0.431654 0.626692 0.035 Uiso 1 1 calc GR . . . .
H15E H 0.623088 0.289529 0.641559 0.035 Uiso 1 1 calc GR . . . .
H15F H 0.738526 0.347268 0.646118 0.035 Uiso 1 1 calc GR . . . .
C16A C 0.13863(11) 0.39022(11) 0.91159(8) 0.0138(2) Uani 1 1 d . . . . .
H16A H 0.117564 0.386579 0.978608 0.017 Uiso 1 1 calc R . . . .
C17A C 0.17311(11) 0.26138(11) 0.88357(8) 0.0140(2) Uani 1 1 d . . . . .
H17A H 0.248787 0.256491 0.838350 0.017 Uiso 1 1 calc R . . . .
C18A C 0.19262(11) 0.16202(11) 0.95908(8) 0.0147(2) Uani 1 1 d . . . . .
C19A C 0.30824(12) 0.11225(12) 0.97645(9) 0.0192(3) Uani 1 1 d . . . . .
H19A H 0.376022 0.142285 0.941825 0.023 Uiso 1 1 calc R . . . .
C20A C 0.32577(13) 0.01894(13) 1.04399(10) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.405284 -0.014375 1.055317 0.028 Uiso 1 1 calc R . . . .
C21A C 0.22781(13) -0.02556(12) 1.09474(9) 0.0219(3) Uani 1 1 d . . . . .
H21A H 0.239977 -0.090367 1.140120 0.026 Uiso 1 1 calc R . . . .
C22A C 0.11181(13) 0.02474(12) 1.07915(9) 0.0205(3) Uani 1 1 d . . . . .
H22A H 0.044157 -0.004654 1.114549 0.025 Uiso 1 1 calc R . . . .
C23A C 0.09452(12) 0.11826(12) 1.01167(9) 0.0185(3) Uani 1 1 d . . . . .
H23A H 0.014804 0.152633 1.001369 0.022 Uiso 1 1 calc R . . . .
C24A C 0.06967(11) 0.24845(12) 0.83663(8) 0.0157(2) Uani 1 1 d . . . . .
C27A C -0.11893(12) 0.37577(14) 0.79282(10) 0.0243(3) Uani 1 1 d . . . . .
H27D H -0.107819 0.430271 0.737642 0.036 Uiso 1 1 calc GR . . . .
H27E H -0.188236 0.411661 0.834535 0.036 Uiso 1 1 calc GR . . . .
H27F H -0.133724 0.299761 0.778057 0.036 Uiso 1 1 calc GR . . . .
C28A C 0.02626(11) 0.44355(12) 0.86986(8) 0.0156(2) Uani 1 1 d . . . . .
N26A N -0.01049(9) 0.35442(10) 0.83477(7) 0.0162(2) Uani 1 1 d . . . . .
O2A O 0.21969(9) 0.66560(8) 0.82019(6) 0.0224(2) Uani 1 1 d . . . . .
O4A O 0.15056(9) 0.63153(8) 0.96758(6) 0.0214(2) Uani 1 1 d . . . . .
O13A O 0.42379(9) 0.35620(10) 0.73577(7) 0.0256(2) Uani 1 1 d . . . . .
O14A O 0.61173(8) 0.36390(10) 0.75545(6) 0.0229(2) Uani 1 1 d . . . . .
O25A O 0.05886(9) 0.16007(9) 0.80500(6) 0.0195(2) Uani 1 1 d . . . . .
O29A O -0.02528(8) 0.54633(9) 0.86736(7) 0.0212(2) Uani 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.4488(16) . ?
C3 C5 1.5224(17) . ?
C3 O2 1.3343(16) . ?
C3 O4 1.2014(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.5181(16) . ?
C5 C16 1.5432(17) . ?
C6 C7 1.3932(18) . ?
C6 C11 1.4047(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3887(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3875(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3810(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3970(17) . ?
C11 C12 1.4938(17) . ?
C12 O13 1.2096(15) . ?
C12 O14 1.3355(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O14 1.4463(16) . ?
C16 H16 1.0000 . ?
C16 C17 1.5406(17) . ?
C16 C28 1.5138(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.5120(17) . ?
C17 C24 1.5258(18) . ?
C18 C19 1.3931(19) . ?
C18 C23 1.3957(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9500 . ?
C24 N26 1.3775(18) . ?
C24 O25 1.2099(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 N26 1.4537(17) . ?
C28 N26 1.3822(17) . ?
C28 O29 1.2071(16) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A O2A 1.4416(17) . ?
C3A C5A 1.5227(17) . ?
C3A O2A 1.3430(15) . ?
C3A O4A 1.2024(16) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.5274(17) . ?
C5A C16A 1.5425(17) . ?
C6A C7A 1.3961(17) . ?
C6A C11A 1.4047(17) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3866(19) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3822(19) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3997(18) . ?
C11A C12A 1.4981(18) . ?
C12A O13A 1.2069(16) . ?
C12A O14A 1.3393(15) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A O14A 1.4485(16) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.5487(17) . ?
C16A C28A 1.5171(17) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.5176(17) . ?
C17A C24A 1.5232(17) . ?
C18A C19A 1.3885(18) . ?
C18A C23A 1.3904(18) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3897(19) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.383(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.386(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3902(19) . ?
C23A H23A 0.9500 . ?
C24A N26A 1.3716(17) . ?
C24A O25A 1.2130(16) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A N26A 1.4558(16) . ?
C28A N26A 1.3764(17) . ?
C28A O29A 1.2090(16) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
O2 C3 C5 110.30(11) . . ?
O4 C3 C5 125.57(12) . . ?
O4 C3 O2 124.08(12) . . ?
C3 C5 H5 107.1 . . ?
C3 C5 C16 109.89(10) . . ?
C6 C5 C3 111.98(10) . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C16 113.26(10) . . ?
C16 C5 H5 107.1 . . ?
C7 C6 C5 119.47(11) . . ?
C7 C6 C11 118.49(11) . . ?
C11 C6 C5 122.03(11) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.92(12) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.35(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.49(12) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.69(12) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C12 121.14(11) . . ?
C10 C11 C6 120.06(11) . . ?
C10 C11 C12 118.69(11) . . ?
O13 C12 C11 124.76(11) . . ?
O13 C12 O14 123.36(12) . . ?
O14 C12 C11 111.85(10) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
C5 C16 H16 107.3 . . ?
C17 C16 C5 119.61(10) . . ?
C17 C16 H16 107.3 . . ?
C28 C16 C5 110.36(10) . . ?
C28 C16 H16 107.3 . . ?
C28 C16 C17 104.51(10) . . ?
C16 C17 H17 108.5 . . ?
C18 C17 C16 115.25(10) . . ?
C18 C17 H17 108.5 . . ?
C18 C17 C24 112.14(10) . . ?
C24 C17 C16 103.76(10) . . ?
C24 C17 H17 108.5 . . ?
C19 C18 C17 120.59(12) . . ?
C19 C18 C23 119.03(12) . . ?
C23 C18 C17 120.37(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.27(14) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.18(14) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.91(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.29(14) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.31(14) . . ?
C22 C23 H23 119.8 . . ?
N26 C24 C17 108.62(11) . . ?
O25 C24 C17 126.94(13) . . ?
O25 C24 N26 124.41(13) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N26 C27 H27A 109.5 . . ?
N26 C27 H27B 109.5 . . ?
N26 C27 H27C 109.5 . . ?
N26 C28 C16 108.27(11) . . ?
O29 C28 C16 127.48(12) . . ?
O29 C28 N26 124.25(12) . . ?
C24 N26 C27 124.58(12) . . ?
C24 N26 C28 113.19(11) . . ?
C28 N26 C27 122.22(12) . . ?
C3 O2 C1 115.81(11) . . ?
C12 O14 C15 115.38(10) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O2A C1A H1AA 109.5 . . ?
O2A C1A H1AB 109.5 . . ?
O2A C1A H1AC 109.5 . . ?
O2A C3A C5A 109.73(11) . . ?
O4A C3A C5A 126.64(11) . . ?
O4A C3A O2A 123.60(12) . . ?
C3A C5A H5A 108.7 . . ?
C3A C5A C6A 109.65(10) . . ?
C3A C5A C16A 110.93(10) . . ?
C6A C5A H5A 108.7 . . ?
C6A C5A C16A 109.97(10) . . ?
C16A C5A H5A 108.7 . . ?
C7A C6A C5A 117.61(11) . . ?
C7A C6A C11A 118.35(11) . . ?
C11A C6A C5A 124.03(11) . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A C6A 121.53(12) . . ?
C8A C7A H7A 119.2 . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A C7A 119.83(13) . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.80(12) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 119.5 . . ?
C9A C10A C11A 120.97(12) . . ?
C11A C10A H10A 119.5 . . ?
C6A C11A C12A 122.82(11) . . ?
C10A C11A C6A 119.52(12) . . ?
C10A C11A C12A 117.65(11) . . ?
O13A C12A C11A 125.88(12) . . ?
O13A C12A O14A 122.90(12) . . ?
O14A C12A C11A 111.19(11) . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O14A C15A H15D 109.5 . . ?
O14A C15A H15E 109.5 . . ?
O14A C15A H15F 109.5 . . ?
C5A C16A H16A 109.2 . . ?
C5A C16A C17A 112.91(10) . . ?
C17A C16A H16A 109.2 . . ?
C28A C16A C5A 111.89(10) . . ?
C28A C16A H16A 109.2 . . ?
C28A C16A C17A 104.29(10) . . ?
C16A C17A H17A 108.4 . . ?
C18A C17A C16A 116.04(10) . . ?
C18A C17A H17A 108.4 . . ?
C18A C17A C24A 111.33(10) . . ?
C24A C17A C16A 104.07(10) . . ?
C24A C17A H17A 108.4 . . ?
C19A C18A C17A 120.90(11) . . ?
C19A C18A C23A 118.75(12) . . ?
C23A C18A C17A 120.35(11) . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.63(13) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.18(13) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 120.1 . . ?
C20A C21A C22A 119.74(12) . . ?
C22A C21A H21A 120.1 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 119.95(13) . . ?
C23A C22A H22A 120.0 . . ?
C18A C23A H23A 119.6 . . ?
C22A C23A C18A 120.72(12) . . ?
C22A C23A H23A 119.6 . . ?
N26A C24A C17A 108.85(11) . . ?
O25A C24A C17A 126.41(12) . . ?
O25A C24A N26A 124.74(12) . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N26A C27A H27D 109.5 . . ?
N26A C27A H27E 109.5 . . ?
N26A C27A H27F 109.5 . . ?
N26A C28A C16A 108.66(11) . . ?
O29A C28A C16A 127.14(12) . . ?
O29A C28A N26A 124.20(12) . . ?
C24A N26A C27A 124.04(11) . . ?
C24A N26A C28A 113.50(11) . . ?
C28A N26A C27A 122.24(11) . . ?
C3A O2A C1A 115.66(11) . . ?
C12A O14A C15A 115.56(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5A H5A O13A 1.00 2.19 2.9595(16) 132.5 .

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
C3 C5 C6 C7 38.49(15) . . . . ?
C3 C5 C6 C11 -142.66(12) . . . . ?
C3 C5 C16 C17 -143.69(11) . . . . ?
C3 C5 C16 C28 95.09(12) . . . . ?
C5 C3 O2 C1 175.17(10) . . . . ?
C5 C6 C7 C8 179.56(11) . . . . ?
C5 C6 C11 C10 179.99(11) . . . . ?
C5 C6 C11 C12 -3.89(18) . . . . ?
C5 C16 C17 C18 100.88(13) . . . . ?
C5 C16 C17 C24 -136.14(11) . . . . ?
C5 C16 C28 N26 142.27(11) . . . . ?
C5 C16 C28 O29 -37.60(18) . . . . ?
C6 C5 C16 C17 -17.63(16) . . . . ?
C6 C5 C16 C28 -138.85(11) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C11 C12 O13 -28.90(19) . . . . ?
C6 C11 C12 O14 152.82(11) . . . . ?
C7 C6 C11 C10 -1.15(18) . . . . ?
C7 C6 C11 C12 174.96(11) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C6 0.70(19) . . . . ?
C9 C10 C11 C12 -175.50(12) . . . . ?
C10 C11 C12 O13 147.26(13) . . . . ?
C10 C11 C12 O14 -31.01(16) . . . . ?
C11 C6 C7 C8 0.68(18) . . . . ?
C11 C12 O14 C15 175.06(11) . . . . ?
C16 C5 C6 C7 -86.45(14) . . . . ?
C16 C5 C6 C11 92.39(14) . . . . ?
C16 C17 C18 C19 -110.59(13) . . . . ?
C16 C17 C18 C23 68.42(15) . . . . ?
C16 C17 C24 N26 8.10(13) . . . . ?
C16 C17 C24 O25 -173.68(14) . . . . ?
C16 C28 N26 C24 -7.87(15) . . . . ?
C16 C28 N26 C27 173.62(12) . . . . ?
C17 C16 C28 N26 12.45(13) . . . . ?
C17 C16 C28 O29 -167.43(13) . . . . ?
C17 C18 C19 C20 179.23(12) . . . . ?
C17 C18 C23 C22 179.83(12) . . . . ?
C17 C24 N26 C27 178.12(12) . . . . ?
C17 C24 N26 C28 -0.35(15) . . . . ?
C18 C17 C24 N26 133.10(11) . . . . ?
C18 C17 C24 O25 -48.67(18) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C18 C23 C22 -1.1(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 1.2(2) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C24 C17 C18 C19 131.00(13) . . . . ?
C24 C17 C18 C23 -49.98(16) . . . . ?
C28 C16 C17 C18 -135.04(11) . . . . ?
C28 C16 C17 C24 -12.05(12) . . . . ?
O2 C3 C5 C6 59.52(13) . . . . ?
O2 C3 C5 C16 -173.70(10) . . . . ?
O4 C3 C5 C6 -122.87(14) . . . . ?
O4 C3 C5 C16 3.91(17) . . . . ?
O4 C3 O2 C1 -2.49(19) . . . . ?
O13 C12 O14 C15 -3.24(18) . . . . ?
O25 C24 N26 C27 -0.2(2) . . . . ?
O25 C24 N26 C28 -178.63(13) . . . . ?
O29 C28 N26 C24 172.01(12) . . . . ?
O29 C28 N26 C27 -6.5(2) . . . . ?
C3A C5A C6A C7A 60.90(14) . . . . ?
C3A C5A C6A C11A -118.45(13) . . . . ?
C3A C5A C16A C17A 171.85(10) . . . . ?
C3A C5A C16A C28A 54.55(14) . . . . ?
C5A C3A O2A C1A 175.86(12) . . . . ?
C5A C6A C7A C8A -179.77(12) . . . . ?
C5A C6A C11A C10A 179.66(12) . . . . ?
C5A C6A C11A C12A -1.97(19) . . . . ?
C5A C16A C17A C18A 109.90(12) . . . . ?
C5A C16A C17A C24A -127.43(10) . . . . ?
C5A C16A C28A N26A 130.40(11) . . . . ?
C5A C16A C28A O29A -50.20(17) . . . . ?
C6A C5A C16A C17A -66.68(13) . . . . ?
C6A C5A C16A C28A 176.03(10) . . . . ?
C6A C7A C8A C9A -0.2(2) . . . . ?
C6A C11A C12A O13A -26.6(2) . . . . ?
C6A C11A C12A O14A 155.20(12) . . . . ?
C7A C6A C11A C10A 0.31(18) . . . . ?
C7A C6A C11A C12A 178.68(11) . . . . ?
C7A C8A C9A C10A 0.8(2) . . . . ?
C8A C9A C10A C11A -0.9(2) . . . . ?
C9A C10A C11A C6A 0.3(2) . . . . ?
C9A C10A C11A C12A -178.14(12) . . . . ?
C10A C11A C12A O13A 151.78(14) . . . . ?
C10A C11A C12A O14A -26.40(16) . . . . ?
C11A C6A C7A C8A -0.39(19) . . . . ?
C11A C12A O14A C15A 179.00(11) . . . . ?
C16A C5A C6A C7A -61.34(14) . . . . ?
C16A C5A C6A C11A 119.32(13) . . . . ?
C16A C17A C18A C19A -98.37(14) . . . . ?
C16A C17A C18A C23A 82.31(15) . . . . ?
C16A C17A C24A N26A 1.78(12) . . . . ?
C16A C17A C24A O25A -178.77(12) . . . . ?
C16A C28A N26A C24A -7.50(14) . . . . ?
C16A C28A N26A C27A 177.65(11) . . . . ?
C17A C16A C28A N26A 8.04(13) . . . . ?
C17A C16A C28A O29A -172.57(12) . . . . ?
C17A C18A C19A C20A -178.12(12) . . . . ?
C17A C18A C23A C22A 177.99(12) . . . . ?
C17A C24A N26A C27A 178.28(11) . . . . ?
C17A C24A N26A C28A 3.54(14) . . . . ?
C18A C17A C24A N26A 127.50(11) . . . . ?
C18A C17A C24A O25A -53.06(16) . . . . ?
C18A C19A C20A C21A 0.1(2) . . . . ?
C19A C18A C23A C22A -1.3(2) . . . . ?
C19A C20A C21A C22A -1.2(2) . . . . ?
C20A C21A C22A C23A 1.1(2) . . . . ?
C21A C22A C23A C18A 0.2(2) . . . . ?
C23A C18A C19A C20A 1.2(2) . . . . ?
C24A C17A C18A C19A 142.86(12) . . . . ?
C24A C17A C18A C23A -36.45(16) . . . . ?
C28A C16A C17A C18A -128.42(11) . . . . ?
C28A C16A C17A C24A -5.75(12) . . . . ?
O2A C3A C5A C6A 111.59(12) . . . . ?
O2A C3A C5A C16A -126.74(11) . . . . ?
O4A C3A C5A C6A -66.60(16) . . . . ?
O4A C3A C5A C16A 55.06(17) . . . . ?
O4A C3A O2A C1A -5.88(19) . . . . ?
O13A C12A O14A C15A 0.75(19) . . . . ?
O25A C24A N26A C27A -1.17(19) . . . . ?
O25A C24A N26A C28A -175.91(12) . . . . ?
O29A C28A N26A C24A 173.08(12) . . . . ?
O29A C28A N26A C27A -1.77(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id BLWG573
_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_tcd1201
_database_code_depnum_ccdc_archive 'CCDC 1938123'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N3 O7'
_chemical_formula_sum            'C21 H17 N3 O7'
_chemical_formula_weight         423.38
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6218(12)
_cell_length_b                   11.9315(18)
_cell_length_c                   11.960(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.905(5)
_cell_angle_gamma                90
_cell_volume                     933.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0607 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.9438. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.824
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4233
_reflns_number_total             4860
_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, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.030
_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)+(0.0415P)²+0.0865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N20-H20
 0.9 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
O2 O -0.1389(3) 0.49347(14) 0.97073(14) 0.0214(4) Uani 1 1 d . . . . .
O11 O -0.1020(2) 0.64931(14) 0.49713(13) 0.0194(3) Uani 1 1 d . . . . .
O16 O 0.4235(2) 0.41414(14) 0.62526(13) 0.0203(3) Uani 1 1 d . . . . .
O19 O 0.5704(3) 0.21995(14) 0.40335(14) 0.0224(4) Uani 1 1 d . . . . .
O22 O -0.0051(2) 0.41272(15) 0.27714(13) 0.0187(3) Uani 1 1 d . . . . .
O30 O 0.7630(3) 0.78050(15) -0.01032(16) 0.0273(4) Uani 1 1 d . . . . .
O31 O 0.5465(3) 0.68478(19) -0.12589(15) 0.0343(5) Uani 1 1 d . . . . .
N9 N 0.1559(3) 0.52793(15) 0.56051(15) 0.0125(3) Uani 1 1 d . . . . .
N20 N 0.2897(3) 0.32112(16) 0.33817(17) 0.0167(4) Uani 1 1 d D . . . .
H20 H 0.221(4) 0.2570(16) 0.320(2) 0.025(7) Uiso 1 1 d D . . . .
N29 N 0.6245(3) 0.71163(18) -0.03073(17) 0.0214(4) Uani 1 1 d . . . . .
C1 C -0.2294(4) 0.3924(2) 1.0024(2) 0.0238(5) Uani 1 1 d . . . . .
H1A H -0.354207 0.376982 0.949046 0.036 Uiso 1 1 calc GR . . . .
H1B H -0.263349 0.400306 1.078869 0.036 Uiso 1 1 calc GR . . . .
H1C H -0.132927 0.330299 1.000955 0.036 Uiso 1 1 calc GR . . . .
C3 C -0.0739(3) 0.4950(2) 0.86766(18) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.0080(3) 0.59649(19) 0.83870(19) 0.0173(4) Uani 1 1 d . . . . .
H4 H 0.010631 0.658887 0.888243 0.021 Uiso 1 1 calc R . . . .
C5 C 0.0854(3) 0.60704(19) 0.73840(18) 0.0165(4) Uani 1 1 d . . . . .
H5 H 0.143878 0.675838 0.719416 0.020 Uiso 1 1 calc R . . . .
C6 C 0.0767(3) 0.51625(18) 0.66597(18) 0.0139(4) Uani 1 1 d . . . . .
C7 C -0.0058(3) 0.4155(2) 0.69293(18) 0.0167(4) Uani 1 1 d . . . . .
H7 H -0.010189 0.353885 0.642294 0.020 Uiso 1 1 calc R . . . .
C8 C -0.0829(3) 0.4039(2) 0.79454(18) 0.0176(4) Uani 1 1 d . . . . .
H8 H -0.140624 0.334903 0.813439 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0521(3) 0.60094(18) 0.48013(18) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.1379(3) 0.61815(18) 0.37206(18) 0.0146(4) Uani 1 1 d . . . . .
H12A H 0.207572 0.691764 0.375909 0.017 Uiso 1 1 calc R . . . .
H12B H 0.022816 0.621236 0.308522 0.017 Uiso 1 1 calc R . . . .
C13 C 0.2883(3) 0.52850(18) 0.34568(18) 0.0127(4) Uani 1 1 d . . . . .
C14 C 0.4477(3) 0.50934(18) 0.45156(17) 0.0128(4) Uani 1 1 d . . . . .
H14 H 0.525301 0.580667 0.469446 0.015 Uiso 1 1 calc R . . . .
C15 C 0.3454(3) 0.47819(18) 0.55283(18) 0.0132(4) Uani 1 1 d . . . . .
C17 C 0.5980(3) 0.41860(19) 0.42940(18) 0.0155(4) Uani 1 1 d . . . . .
H17A H 0.677626 0.445042 0.370968 0.019 Uiso 1 1 calc R . . . .
H17B H 0.694899 0.404289 0.499667 0.019 Uiso 1 1 calc R . . . .
C18 C 0.4909(3) 0.31166(19) 0.39048(19) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.1744(3) 0.41802(19) 0.31646(17) 0.0139(4) Uani 1 1 d . . . . .
C23 C 0.3862(3) 0.57029(18) 0.24543(18) 0.0133(4) Uani 1 1 d . . . . .
C24 C 0.5260(3) 0.6589(2) 0.26194(19) 0.0180(4) Uani 1 1 d . . . . .
H24 H 0.565918 0.688214 0.335922 0.022 Uiso 1 1 calc R . . . .
C25 C 0.6072(3) 0.7046(2) 0.1722(2) 0.0196(5) Uani 1 1 d . . . . .
H25 H 0.702294 0.764688 0.183503 0.024 Uiso 1 1 calc R . . . .
C26 C 0.5459(3) 0.6602(2) 0.06582(19) 0.0175(4) Uani 1 1 d . . . . .
C27 C 0.4092(3) 0.5729(2) 0.04588(19) 0.0187(5) Uani 1 1 d . . . . .
H27 H 0.370454 0.544221 -0.028446 0.022 Uiso 1 1 calc R . . . .
C28 C 0.3290(3) 0.5274(2) 0.13669(18) 0.0165(4) Uani 1 1 d . . . . .
H28 H 0.234879 0.466932 0.124571 0.020 Uiso 1 1 calc R . . . .


_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 C1 1.424(3) . ?
O2 C3 1.367(3) . ?
O11 C10 1.217(3) . ?
O16 C15 1.210(3) . ?
O19 C18 1.214(3) . ?
O22 C21 1.211(3) . ?
O30 N29 1.227(3) . ?
O31 N29 1.218(3) . ?
N9 C6 1.446(3) . ?
N9 C10 1.397(3) . ?
N9 C15 1.404(3) . ?
N20 H20 0.901(13) . ?
N20 C18 1.386(3) . ?
N20 C21 1.388(3) . ?
N29 C26 1.472(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.392(3) . ?
C3 C8 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(3) . ?
C8 H8 0.9500 . ?
C10 C12 1.504(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(3) . ?
C13 C14 1.535(3) . ?
C13 C21 1.532(3) . ?
C13 C23 1.532(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(3) . ?
C14 C17 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.499(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 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
C3 O2 C1 117.06(19) . . ?
C10 N9 C6 117.02(17) . . ?
C10 N9 C15 124.62(17) . . ?
C15 N9 C6 117.70(17) . . ?
C18 N20 H20 117.1(19) . . ?
C18 N20 C21 127.9(2) . . ?
C21 N20 H20 114.8(19) . . ?
O30 N29 C26 117.85(19) . . ?
O31 N29 O30 123.9(2) . . ?
O31 N29 C26 118.2(2) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C3 C4 115.1(2) . . ?
O2 C3 C8 124.6(2) . . ?
C8 C3 C4 120.24(19) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 N9 119.05(19) . . ?
C7 C6 N9 119.89(19) . . ?
C7 C6 C5 121.1(2) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.0(2) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O11 C10 N9 121.13(19) . . ?
O11 C10 C12 121.14(19) . . ?
N9 C10 C12 117.74(17) . . ?
C10 C12 H12A 108.5 . . ?
C10 C12 H12B 108.5 . . ?
C10 C12 C13 115.28(17) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 C14 108.72(17) . . ?
C12 C13 C21 109.62(17) . . ?
C12 C13 C23 107.58(17) . . ?
C21 C13 C14 108.14(17) . . ?
C23 C13 C14 111.98(16) . . ?
C23 C13 C21 110.76(17) . . ?
C13 C14 H14 108.3 . . ?
C15 C14 C13 111.04(17) . . ?
C15 C14 H14 108.3 . . ?
C17 C14 C13 110.31(17) . . ?
C17 C14 H14 108.3 . . ?
C17 C14 C15 110.39(17) . . ?
O16 C15 N9 120.50(18) . . ?
O16 C15 C14 122.03(19) . . ?
N9 C15 C14 117.46(17) . . ?
C14 C17 H17A 109.3 . . ?
C14 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C14 111.66(18) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O19 C18 N20 119.9(2) . . ?
O19 C18 C17 123.6(2) . . ?
N20 C18 C17 116.53(19) . . ?
O22 C21 N20 120.5(2) . . ?
O22 C21 C13 123.6(2) . . ?
N20 C21 C13 115.91(18) . . ?
C24 C23 C13 119.10(19) . . ?
C28 C23 C13 121.61(19) . . ?
C28 C23 C24 119.14(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 N29 118.3(2) . . ?
C27 C26 N29 118.9(2) . . ?
C27 C26 C25 122.8(2) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.7(2) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 O19 1.00 2.40 3.067(3) 123.1 2_656 yes

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
O2 C3 C4 C5 177.7(2) . . . . ?
O2 C3 C8 C7 -178.1(2) . . . . ?
O11 C10 C12 C13 -162.1(2) . . . . ?
O30 N29 C26 C25 10.4(3) . . . . ?
O30 N29 C26 C27 -171.9(2) . . . . ?
O31 N29 C26 C25 -168.5(2) . . . . ?
O31 N29 C26 C27 9.2(3) . . . . ?
N9 C6 C7 C8 -179.84(19) . . . . ?
N9 C10 C12 C13 18.2(3) . . . . ?
N29 C26 C27 C28 -177.4(2) . . . . ?
C1 O2 C3 C4 178.1(2) . . . . ?
C1 O2 C3 C8 -2.7(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C3 C8 C7 1.0(3) . . . . ?
C4 C5 C6 N9 179.35(19) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 N9 C10 O11 -2.4(3) . . . . ?
C6 N9 C10 C12 177.27(19) . . . . ?
C6 N9 C15 O16 10.9(3) . . . . ?
C6 N9 C15 C14 -168.32(18) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C8 C3 C4 C5 -1.5(3) . . . . ?
C10 N9 C6 C5 -66.6(3) . . . . ?
C10 N9 C6 C7 113.5(2) . . . . ?
C10 N9 C15 O16 -178.6(2) . . . . ?
C10 N9 C15 C14 2.1(3) . . . . ?
C10 C12 C13 C14 -48.9(2) . . . . ?
C10 C12 C13 C21 69.2(2) . . . . ?
C10 C12 C13 C23 -170.32(18) . . . . ?
C12 C13 C14 C15 56.1(2) . . . . ?
C12 C13 C14 C17 178.78(17) . . . . ?
C12 C13 C21 O22 26.7(3) . . . . ?
C12 C13 C21 N20 -153.09(18) . . . . ?
C12 C13 C23 C24 71.3(2) . . . . ?
C12 C13 C23 C28 -104.2(2) . . . . ?
C13 C14 C15 O16 146.2(2) . . . . ?
C13 C14 C15 N9 -34.6(3) . . . . ?
C13 C14 C17 C18 -55.8(2) . . . . ?
C13 C23 C24 C25 -175.4(2) . . . . ?
C13 C23 C28 C27 175.1(2) . . . . ?
C14 C13 C21 O22 145.0(2) . . . . ?
C14 C13 C21 N20 -34.7(2) . . . . ?
C14 C13 C23 C24 -48.1(3) . . . . ?
C14 C13 C23 C28 136.4(2) . . . . ?
C14 C17 C18 O19 -154.4(2) . . . . ?
C14 C17 C18 N20 25.1(3) . . . . ?
C15 N9 C6 C5 104.6(2) . . . . ?
C15 N9 C6 C7 -75.3(3) . . . . ?
C15 N9 C10 O11 -173.0(2) . . . . ?
C15 N9 C10 C12 6.7(3) . . . . ?
C15 C14 C17 C18 67.3(2) . . . . ?
C17 C14 C15 O16 23.6(3) . . . . ?
C17 C14 C15 N9 -157.24(18) . . . . ?
C18 N20 C21 O22 -174.6(2) . . . . ?
C18 N20 C21 C13 5.1(3) . . . . ?
C21 N20 C18 O19 179.9(2) . . . . ?
C21 N20 C18 C17 0.4(3) . . . . ?
C21 C13 C14 C15 -62.9(2) . . . . ?
C21 C13 C14 C17 59.8(2) . . . . ?
C21 C13 C23 C24 -168.87(19) . . . . ?
C21 C13 C23 C28 15.6(3) . . . . ?
C23 C13 C14 C15 174.81(17) . . . . ?
C23 C13 C14 C17 -62.5(2) . . . . ?
C23 C13 C21 O22 -91.9(2) . . . . ?
C23 C13 C21 N20 88.3(2) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C25 C26 N29 177.3(2) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id BLEW515
_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_tcd1008
_database_code_depnum_ccdc_archive 'CCDC 1865407'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2018-09-03 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 N O7'
_chemical_formula_sum            'C25 H23 N O7'
_chemical_formula_weight         449.44
_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                   7.8998(2)
_cell_length_b                   11.8254(4)
_cell_length_c                   12.5588(4)
_cell_angle_alpha                77.6681(13)
_cell_angle_beta                 78.7428(13)
_cell_angle_gamma                76.0758(13)
_cell_volume                     1099.60(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0564 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.9321. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.035
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4090
_reflns_number_total             5326
_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, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.014
_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)+(0.0450P)²+0.3946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          
'The Model has Chirality at C5, S; C14, R; C15, S.'
_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:
 C5(H5), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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
C1 C 0.9095(2) -0.04759(13) 0.39683(13) 0.0282(3) Uani 1 1 d . . . . .
H1A H 1.027539 -0.062339 0.353482 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.829857 -0.081064 0.367529 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.915589 -0.084810 0.473962 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.83321(17) 0.13956(12) 0.28818(11) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.76100(16) 0.27213(12) 0.28579(10) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.857315 0.313666 0.245443 0.019 Uiso 1 1 calc R . . . .
C6 C 0.70647(17) 0.30911(11) 0.39719(10) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.83175(18) 0.32996(12) 0.45059(12) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.950662 0.323670 0.415259 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7846(2) 0.35983(13) 0.55486(12) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.871326 0.373200 0.590863 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6107(2) 0.37024(12) 0.60678(11) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.579026 0.389702 0.678625 0.028 Uiso 1 1 calc R . . . .
C10 C 0.48445(18) 0.35240(12) 0.55432(11) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.365236 0.361090 0.589434 0.023 Uiso 1 1 calc R . . . .
C11 C 0.53119(17) 0.32141(11) 0.44906(10) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.39153(17) 0.29932(11) 0.39796(11) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.43245(16) 0.28109(11) 0.27621(10) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.61049(16) 0.31130(11) 0.21759(10) 0.0150(3) Uani 1 1 d . . . . .
H15 H 0.647670 0.271635 0.151497 0.018 Uiso 1 1 calc R . . . .
C16 C 0.56781(17) 0.44316(12) 0.17658(10) 0.0159(3) Uani 1 1 d . . . . .
C19 C 0.29837(17) 0.38051(11) 0.21829(10) 0.0160(3) Uani 1 1 d . . . . .
C21 C 0.41337(17) 0.15929(12) 0.26554(11) 0.0171(3) Uani 1 1 d . . . . .
C22 C 0.3992(2) 0.13911(13) 0.16249(12) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.397134 0.201943 0.101011 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3881(2) 0.02762(14) 0.14935(13) 0.0288(3) Uani 1 1 d . . . . .
H23 H 0.376016 0.014869 0.079279 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3946(2) -0.06509(13) 0.23800(14) 0.0287(3) Uani 1 1 d . . . . .
H24 H 0.389230 -0.141708 0.228618 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4087(2) -0.04553(14) 0.33983(14) 0.0311(4) Uani 1 1 d . . . . .
H25 H 0.412387 -0.108842 0.400895 0.037 Uiso 1 1 calc R . . . .
C26 C 0.4178(2) 0.06602(13) 0.35385(12) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.427018 0.078582 0.424539 0.030 Uiso 1 1 calc R . . . .
C27 C 0.30254(17) 0.58818(12) 0.11725(10) 0.0163(3) Uani 1 1 d . . . . .
C30 C 0.01196(17) 0.72067(12) 0.11967(11) 0.0192(3) Uani 1 1 d . . . . .
C31 C 0.0771(2) 0.83556(13) 0.09592(15) 0.0302(3) Uani 1 1 d . . . . .
H31A H 0.176090 0.832794 0.035144 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.116124 0.846151 0.161915 0.045 Uiso 1 1 calc GR . . . .
H31C H -0.018826 0.901912 0.075355 0.045 Uiso 1 1 calc GR . . . .
C32 C -0.02439(19) 0.68632(14) 0.01791(12) 0.0255(3) Uani 1 1 d . . . . .
H32A H -0.113828 0.749103 -0.015878 0.038 Uiso 1 1 calc GR . . . .
H32B H -0.067466 0.612344 0.038912 0.038 Uiso 1 1 calc GR . . . .
H32C H 0.084639 0.675343 -0.035044 0.038 Uiso 1 1 calc GR . . . .
C33 C -0.14625(19) 0.72221(14) 0.20996(13) 0.0267(3) Uani 1 1 d . . . . .
H33A H -0.115976 0.738306 0.276529 0.040 Uiso 1 1 calc GR . . . .
H33B H -0.180262 0.645183 0.226234 0.040 Uiso 1 1 calc GR . . . .
H33C H -0.244919 0.784128 0.185548 0.040 Uiso 1 1 calc GR . . . .
N18 N 0.38445(14) 0.47562(9) 0.17334(9) 0.0152(2) Uani 1 1 d . . . . .
O2 O 0.84369(13) 0.07881(8) 0.39018(8) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.87479(15) 0.09598(10) 0.20673(8) 0.0309(3) Uani 1 1 d . . . . .
O13 O 0.24488(13) 0.29567(10) 0.44872(8) 0.0260(2) Uani 1 1 d . . . . .
O17 O 0.66693(12) 0.51032(9) 0.15185(8) 0.0210(2) Uani 1 1 d . . . . .
O20 O 0.14985(13) 0.37929(9) 0.21218(8) 0.0227(2) Uani 1 1 d . . . . .
O28 O 0.37787(12) 0.63878(8) 0.03570(8) 0.0204(2) Uani 1 1 d . . . . .
O29 O 0.14436(12) 0.62109(8) 0.17141(7) 0.0184(2) Uani 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.4494(17) . ?
C3 C5 1.5298(18) . ?
C3 O2 1.3355(16) . ?
C3 O4 1.1968(17) . ?
C5 H5 1.0000 . ?
C5 C6 1.5064(18) . ?
C5 C15 1.5248(17) . ?
C6 C7 1.3919(19) . ?
C6 C11 1.3979(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.4034(18) . ?
C11 C12 1.4778(18) . ?
C12 C14 1.5502(18) . ?
C12 O13 1.2143(16) . ?
C14 C15 1.5404(17) . ?
C14 C19 1.5394(18) . ?
C14 C21 1.5199(18) . ?
C15 H15 1.0000 . ?
C15 C16 1.5106(18) . ?
C16 N18 1.4128(16) . ?
C16 O17 1.1997(16) . ?
C19 N18 1.4118(16) . ?
C19 O20 1.1943(16) . ?
C21 C22 1.3950(19) . ?
C21 C26 1.3863(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9500 . ?
C27 N18 1.4317(17) . ?
C27 O28 1.1970(15) . ?
C27 O29 1.3125(16) . ?
C30 C31 1.518(2) . ?
C30 C32 1.517(2) . ?
C30 C33 1.5142(19) . ?
C30 O29 1.4995(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
O2 C3 C5 112.80(11) . . ?
O4 C3 C5 123.01(12) . . ?
O4 C3 O2 124.20(13) . . ?
C3 C5 H5 107.1 . . ?
C6 C5 C3 115.14(11) . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C15 111.75(10) . . ?
C15 C5 C3 108.25(10) . . ?
C15 C5 H5 107.1 . . ?
C7 C6 C5 120.00(12) . . ?
C7 C6 C11 119.07(12) . . ?
C11 C6 C5 120.92(11) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.60(13) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.11(13) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.09(13) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.18(13) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 119.92(12) . . ?
C6 C11 C12 122.07(12) . . ?
C10 C11 C12 117.99(12) . . ?
C11 C12 C14 119.31(11) . . ?
O13 C12 C11 121.69(12) . . ?
O13 C12 C14 119.00(12) . . ?
C15 C14 C12 112.38(10) . . ?
C19 C14 C12 104.13(10) . . ?
C19 C14 C15 102.55(10) . . ?
C21 C14 C12 111.81(10) . . ?
C21 C14 C15 113.33(11) . . ?
C21 C14 C19 111.90(10) . . ?
C5 C15 C14 115.85(10) . . ?
C5 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C16 C15 C5 113.55(11) . . ?
C16 C15 C14 104.52(10) . . ?
C16 C15 H15 107.5 . . ?
N18 C16 C15 107.05(10) . . ?
O17 C16 C15 127.95(12) . . ?
O17 C16 N18 124.99(12) . . ?
N18 C19 C14 106.63(10) . . ?
O20 C19 C14 127.48(12) . . ?
O20 C19 N18 125.89(12) . . ?
C22 C21 C14 118.99(12) . . ?
C26 C21 C14 122.10(12) . . ?
C26 C21 C22 118.84(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.31(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.25(14) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.60(14) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.45(14) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.54(14) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O28 C27 N18 121.55(12) . . ?
O28 C27 O29 129.58(13) . . ?
O29 C27 N18 108.86(11) . . ?
C32 C30 C31 113.53(12) . . ?
C33 C30 C31 111.67(12) . . ?
C33 C30 C32 111.23(12) . . ?
O29 C30 C31 110.35(11) . . ?
O29 C30 C32 108.07(11) . . ?
O29 C30 C33 101.25(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 N18 C27 122.55(11) . . ?
C19 N18 C16 112.44(10) . . ?
C19 N18 C27 124.52(11) . . ?
C3 O2 C1 114.86(11) . . ?
C27 O29 C30 120.81(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O13 0.95 2.37 3.1865(17) 143.2 1_655
C15 H15 O28 1.00 2.39 3.0960(16) 127.0 2_665

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
C3 C5 C6 C7 84.21(15) . . . . ?
C3 C5 C6 C11 -94.91(15) . . . . ?
C3 C5 C15 C14 78.31(13) . . . . ?
C3 C5 C15 C16 -160.69(10) . . . . ?
C5 C3 O2 C1 179.30(11) . . . . ?
C5 C6 C7 C8 -177.64(13) . . . . ?
C5 C6 C11 C10 178.04(12) . . . . ?
C5 C6 C11 C12 -0.13(19) . . . . ?
C5 C15 C16 N18 -147.29(10) . . . . ?
C5 C15 C16 O17 32.00(19) . . . . ?
C6 C5 C15 C14 -49.51(15) . . . . ?
C6 C5 C15 C16 71.48(13) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C6 C11 C12 C14 -9.74(18) . . . . ?
C6 C11 C12 O13 170.65(13) . . . . ?
C7 C6 C11 C10 -1.09(19) . . . . ?
C7 C6 C11 C12 -179.25(12) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C8 C9 C10 C11 1.2(2) . . . . ?
C9 C10 C11 C6 -0.3(2) . . . . ?
C9 C10 C11 C12 177.97(12) . . . . ?
C10 C11 C12 C14 172.07(11) . . . . ?
C10 C11 C12 O13 -7.55(19) . . . . ?
C11 C6 C7 C8 1.5(2) . . . . ?
C11 C12 C14 C15 -10.38(16) . . . . ?
C11 C12 C14 C19 -120.62(12) . . . . ?
C11 C12 C14 C21 118.39(13) . . . . ?
C12 C14 C15 C5 40.10(15) . . . . ?
C12 C14 C15 C16 -85.63(12) . . . . ?
C12 C14 C19 N18 94.51(11) . . . . ?
C12 C14 C19 O20 -85.15(16) . . . . ?
C12 C14 C21 C22 163.21(12) . . . . ?
C12 C14 C21 C26 -19.83(17) . . . . ?
C14 C15 C16 N18 -20.13(13) . . . . ?
C14 C15 C16 O17 159.17(13) . . . . ?
C14 C19 N18 C16 11.17(14) . . . . ?
C14 C19 N18 C27 -176.68(11) . . . . ?
C14 C21 C22 C23 177.64(13) . . . . ?
C14 C21 C26 C25 -176.77(13) . . . . ?
C15 C5 C6 C7 -151.76(12) . . . . ?
C15 C5 C6 C11 29.13(17) . . . . ?
C15 C14 C19 N18 -22.76(13) . . . . ?
C15 C14 C19 O20 157.58(13) . . . . ?
C15 C14 C21 C22 -68.53(15) . . . . ?
C15 C14 C21 C26 108.42(14) . . . . ?
C15 C16 N18 C19 5.80(14) . . . . ?
C15 C16 N18 C27 -166.53(11) . . . . ?
C19 C14 C15 C5 151.33(11) . . . . ?
C19 C14 C15 C16 25.60(12) . . . . ?
C19 C14 C21 C22 46.84(16) . . . . ?
C19 C14 C21 C26 -136.21(13) . . . . ?
C21 C14 C15 C5 -87.86(14) . . . . ?
C21 C14 C15 C16 146.40(11) . . . . ?
C21 C14 C19 N18 -144.55(11) . . . . ?
C21 C14 C19 O20 35.79(18) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C22 C21 C26 C25 0.2(2) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 -0.3(2) . . . . ?
C26 C21 C22 C23 0.6(2) . . . . ?
C31 C30 O29 C27 -63.38(16) . . . . ?
C32 C30 O29 C27 61.29(15) . . . . ?
C33 C30 O29 C27 178.24(11) . . . . ?
N18 C27 O29 C30 -165.88(10) . . . . ?
O2 C3 C5 C6 -3.04(16) . . . . ?
O2 C3 C5 C15 -128.90(12) . . . . ?
O4 C3 C5 C6 176.69(13) . . . . ?
O4 C3 C5 C15 50.84(17) . . . . ?
O4 C3 O2 C1 -0.4(2) . . . . ?
O13 C12 C14 C15 169.24(12) . . . . ?
O13 C12 C14 C19 59.00(15) . . . . ?
O13 C12 C14 C21 -61.99(16) . . . . ?
O17 C16 N18 C19 -173.52(12) . . . . ?
O17 C16 N18 C27 14.2(2) . . . . ?
O20 C19 N18 C16 -169.16(13) . . . . ?
O20 C19 N18 C27 3.0(2) . . . . ?
O28 C27 N18 C16 32.50(19) . . . . ?
O28 C27 N18 C19 -138.89(13) . . . . ?
O28 C27 O29 C30 15.6(2) . . . . ?
O29 C27 N18 C16 -146.14(11) . . . . ?
O29 C27 N18 C19 42.48(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id BLWG647
_olex2_submission_special_instructions 'No special instructions were received'
