# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_c2001078
_database_code_depnum_ccdc_archive 'CCDC 1990156'
loop_
_audit_author_name
_audit_author_address
'Hai-Lei Cui'
;Chongqing University of Arts and Sciences
China
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O7'
_chemical_formula_sum            'C30 H29 N O7'
_chemical_formula_weight         515.54
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6950(5)
_cell_length_b                   14.5145(5)
_cell_length_c                   15.6982(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.486(5)
_cell_angle_gamma                90
_cell_volume                     2541.59(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.8290
_cell_measurement_theta_min      2.5840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11091
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00    5.00    --  -11.59 -99.00  60.00   26
  2  ω    -55.00  24.00   1.00    5.00    --   11.74 -37.00 -90.00   79
  3  ω     -8.00  83.00   1.00    5.00    --   11.74  37.00  90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0236782000
_diffrn_orient_matrix_UB_12      -0.0429900000
_diffrn_orient_matrix_UB_13      -0.0187420000
_diffrn_orient_matrix_UB_21      0.0330756000
_diffrn_orient_matrix_UB_22      -0.0225565000
_diffrn_orient_matrix_UB_23      0.0398440000
_diffrn_orient_matrix_UB_31      -0.0489118000
_diffrn_orient_matrix_UB_32      0.0054879000
_diffrn_orient_matrix_UB_33      0.0174704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3690
_reflns_number_total             4476
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.010
_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)+(0.0530P)²+0.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1054
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C20(H20), C14(H14), C1(H1), C24(H24), C23(H23), C22(H22),
 C21(H21)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
O1 O -0.09359(10) 0.61611(8) 0.24289(7) 0.0218(3) Uani 1 1 d . . . . .
O4 O 0.56823(10) 0.39298(8) 0.79391(7) 0.0218(3) Uani 1 1 d . . . . .
O6 O 0.49825(10) 0.64863(8) 1.05507(7) 0.0234(3) Uani 1 1 d . . . . .
H6 H 0.456326 0.624343 1.082249 0.035 Uiso 1 1 calc R U . . .
O2 O 0.08784(10) 0.52172(8) 0.22641(7) 0.0221(3) Uani 1 1 d . . . . .
O5 O 0.64153(10) 0.68321(8) 0.95921(8) 0.0235(3) Uani 1 1 d . . . . .
O7 O 0.28912(10) 0.55914(8) 0.98881(7) 0.0238(3) Uani 1 1 d . . . . .
O3 O 0.47972(11) 0.29445(8) 0.68429(8) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.27693(11) 0.55510(9) 0.63256(8) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.17383(14) 0.53778(11) 0.47292(10) 0.0147(4) Uani 1 1 d . . . . .
C6 C 0.07996(14) 0.59302(11) 0.48113(11) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.34844(14) 0.43690(11) 0.57298(10) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.41455(14) 0.44588(11) 0.66564(11) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.36929(14) 0.52095(11) 0.70027(10) 0.0153(4) Uani 1 1 d . . . . .
C2 C -0.00773(14) 0.59383(11) 0.32086(11) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.40076(14) 0.55774(11) 0.79257(11) 0.0166(4) Uani 1 1 d . . . . .
C29 C 0.49632(14) 0.37876(11) 0.72154(11) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.37018(14) 0.36766(11) 0.50965(10) 0.0149(4) Uani 1 1 d . . . . .
C9 C 0.26433(14) 0.50649(11) 0.55401(10) 0.0145(4) Uani 1 1 d . . . . .
C15 C 0.35584(14) 0.57220(11) 0.93138(11) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.17851(14) 0.51403(11) 0.38725(10) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.242332 0.479151 0.381203 0.019 Uiso 1 1 calc R U . . .
C17 C 0.53871(14) 0.63564(11) 0.91648(11) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.50753(14) 0.60528(11) 0.82859(11) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.557978 0.616738 0.793921 0.021 Uiso 1 1 calc R U . . .
C20 C 0.47413(14) 0.37264(11) 0.48411(11) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.529783 0.418944 0.507197 0.024 Uiso 1 1 calc R U . . .
C14 C 0.32388(15) 0.54204(11) 0.84368(11) 0.0181(4) Uani 1 1 d . . . . .
H14 H 0.251536 0.511511 0.819090 0.022 Uiso 1 1 calc R U . . .
C3 C 0.08980(15) 0.54177(11) 0.31226(10) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.07780(14) 0.62192(11) 0.57267(11) 0.0169(4) Uani 1 1 d . . . . .
H7A H 0.038796 0.574651 0.597703 0.020 Uiso 1 1 calc R U . . .
H7B H 0.032068 0.678417 0.568256 0.020 Uiso 1 1 calc R U . . .
C8 C 0.20408(14) 0.63704(11) 0.63359(11) 0.0169(4) Uani 1 1 d . . . . .
H8A H 0.239186 0.690229 0.613569 0.020 Uiso 1 1 calc R U . . .
H8B H 0.202158 0.648825 0.693972 0.020 Uiso 1 1 calc R U . . .
C1 C -0.00980(14) 0.61993(11) 0.40487(11) 0.0165(4) Uani 1 1 d . . . . .
H1 H -0.072559 0.656275 0.410611 0.020 Uiso 1 1 calc R U . . .
C16 C 0.46368(15) 0.61846(11) 0.96882(10) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.28989(14) 0.29710(12) 0.47518(11) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.219853 0.292849 0.491399 0.023 Uiso 1 1 calc R U . . .
C23 C 0.31214(15) 0.23283(12) 0.41702(11) 0.0224(4) Uani 1 1 d . . . . .
H23 H 0.257782 0.185361 0.395282 0.027 Uiso 1 1 calc R U . . .
C22 C 0.41506(16) 0.23892(12) 0.39106(11) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.429848 0.196173 0.351504 0.027 Uiso 1 1 calc R U . . .
C21 C 0.49553(15) 0.30932(12) 0.42466(12) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.564574 0.314228 0.407223 0.029 Uiso 1 1 calc R U . . .
C26 C -0.19350(15) 0.66750(12) 0.25176(12) 0.0261(4) Uani 1 1 d . . . . .
H26A H -0.252341 0.673612 0.194315 0.039 Uiso 1 1 calc R U . . .
H26B H -0.167121 0.727528 0.275204 0.039 Uiso 1 1 calc R U . . .
H26C H -0.228228 0.635907 0.291711 0.039 Uiso 1 1 calc R U . . .
C25 C 0.19866(16) 0.49224(14) 0.21560(12) 0.0282(4) Uani 1 1 d . . . . .
H25A H 0.190785 0.487273 0.153116 0.042 Uiso 1 1 calc R U . . .
H25B H 0.219927 0.433287 0.243618 0.042 Uiso 1 1 calc R U . . .
H25C H 0.260053 0.536253 0.242779 0.042 Uiso 1 1 calc R U . . .
C28 C 0.71277(16) 0.71445(13) 0.90582(13) 0.0281(4) Uani 1 1 d . . . . .
H28A H 0.664033 0.749981 0.856688 0.042 Uiso 1 1 calc R U . . .
H28B H 0.745387 0.662387 0.883368 0.042 Uiso 1 1 calc R U . . .
H28C H 0.776981 0.752065 0.941366 0.042 Uiso 1 1 calc R U . . .
C27 C 0.17510(17) 0.51642(16) 0.95229(13) 0.0361(5) Uani 1 1 d . . . . .
H27A H 0.130402 0.549053 0.899616 0.054 Uiso 1 1 calc R U . . .
H27B H 0.131983 0.517764 0.995544 0.054 Uiso 1 1 calc R U . . .
H27C H 0.186139 0.453664 0.937104 0.054 Uiso 1 1 calc R U . . .
C30 C 0.55544(19) 0.22283(13) 0.73429(14) 0.0371(5) Uani 1 1 d . . . . .
H30A H 0.534134 0.165144 0.703719 0.056 Uiso 1 1 calc R U . . .
H30B H 0.545148 0.218655 0.792576 0.056 Uiso 1 1 calc R U . . .
H30C H 0.637628 0.236831 0.739983 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3683(19) . ?
O1 C26 1.428(2) . ?
O4 C29 1.2109(19) . ?
O6 H6 0.8200 . ?
O6 C16 1.3636(19) . ?
O2 C3 1.3722(19) . ?
O2 C25 1.423(2) . ?
O5 C17 1.3740(19) . ?
O5 C28 1.422(2) . ?
O7 C15 1.3713(19) . ?
O7 C27 1.425(2) . ?
O3 C29 1.345(2) . ?
O3 C30 1.436(2) . ?
N1 C12 1.361(2) . ?
N1 C9 1.390(2) . ?
N1 C8 1.466(2) . ?
C5 C6 1.396(2) . ?
C5 C9 1.462(2) . ?
C5 C4 1.405(2) . ?
C6 C7 1.504(2) . ?
C6 C1 1.390(2) . ?
C10 C11 1.433(2) . ?
C10 C19 1.488(2) . ?
C10 C9 1.379(2) . ?
C11 C12 1.391(2) . ?
C11 C29 1.459(2) . ?
C12 C13 1.483(2) . ?
C2 C3 1.408(2) . ?
C2 C1 1.379(2) . ?
C13 C18 1.389(2) . ?
C13 C14 1.392(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.385(2) . ?
C15 C14 1.385(2) . ?
C15 C16 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(2) . ?
C17 C18 1.389(2) . ?
C17 C16 1.393(2) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C14 H14 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 H1 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.384(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(2) . ?
C21 H21 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C26 116.00(13) . . ?
C16 O6 H6 109.5 . . ?
C3 O2 C25 115.72(13) . . ?
C17 O5 C28 117.02(13) . . ?
C15 O7 C27 116.36(13) . . ?
C29 O3 C30 115.86(14) . . ?
C12 N1 C9 110.84(13) . . ?
C12 N1 C8 127.91(13) . . ?
C9 N1 C8 120.98(13) . . ?
C6 C5 C9 118.79(14) . . ?
C6 C5 C4 119.14(15) . . ?
C4 C5 C9 122.07(14) . . ?
C5 C6 C7 119.18(14) . . ?
C1 C6 C5 119.54(14) . . ?
C1 C6 C7 121.28(14) . . ?
C11 C10 C19 126.23(14) . . ?
C9 C10 C11 106.55(14) . . ?
C9 C10 C19 127.19(14) . . ?
C10 C11 C29 127.28(14) . . ?
C12 C11 C10 108.37(14) . . ?
C12 C11 C29 123.05(15) . . ?
N1 C12 C11 106.61(14) . . ?
N1 C12 C13 122.52(14) . . ?
C11 C12 C13 130.68(15) . . ?
O1 C2 C3 116.04(14) . . ?
O1 C2 C1 124.84(14) . . ?
C1 C2 C3 119.11(15) . . ?
C18 C13 C12 120.35(14) . . ?
C14 C13 C12 119.38(14) . . ?
C14 C13 C18 120.26(15) . . ?
O4 C29 O3 122.14(15) . . ?
O4 C29 C11 126.53(15) . . ?
O3 C29 C11 111.28(14) . . ?
C20 C19 C10 119.78(14) . . ?
C24 C19 C10 121.90(14) . . ?
C24 C19 C20 118.31(14) . . ?
N1 C9 C5 118.10(13) . . ?
C10 C9 N1 107.56(14) . . ?
C10 C9 C5 134.32(14) . . ?
O7 C15 C14 124.96(15) . . ?
O7 C15 C16 114.27(14) . . ?
C14 C15 C16 120.76(15) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.74(15) . . ?
C3 C4 H4 119.6 . . ?
O5 C17 C18 125.07(14) . . ?
O5 C17 C16 114.58(14) . . ?
C18 C17 C16 120.35(15) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.83(15) . . ?
C17 C18 H18 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.66(15) . . ?
C21 C20 H20 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.55(15) . . ?
C15 C14 H14 120.2 . . ?
O2 C3 C2 115.66(14) . . ?
O2 C3 C4 124.36(14) . . ?
C4 C3 C2 119.98(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.51(13) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C8 C7 109.58(13) . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C6 C1 H1 119.3 . . ?
C2 C1 C6 121.37(14) . . ?
C2 C1 H1 119.3 . . ?
O6 C16 C15 122.29(14) . . ?
O6 C16 C17 118.48(15) . . ?
C15 C16 C17 119.22(14) . . ?
C19 C24 H24 119.4 . . ?
C19 C24 C23 121.10(15) . . ?
C23 C24 H24 119.4 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.24(16) . . ?
C22 C23 H23 119.9 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.16(15) . . ?
C21 C22 H22 120.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.51(15) . . ?
C22 C21 H21 119.7 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 O2 1.5(2) . . . . ?
O1 C2 C3 C4 -178.12(14) . . . . ?
O1 C2 C1 C6 178.80(14) . . . . ?
O5 C17 C18 C13 -179.95(15) . . . . ?
O5 C17 C16 O6 -0.5(2) . . . . ?
O5 C17 C16 C15 178.77(14) . . . . ?
O7 C15 C14 C13 -178.53(15) . . . . ?
O7 C15 C16 O6 -0.6(2) . . . . ?
O7 C15 C16 C17 -179.92(14) . . . . ?
N1 C12 C13 C18 -111.83(17) . . . . ?
N1 C12 C13 C14 69.9(2) . . . . ?
C5 C6 C7 C8 34.5(2) . . . . ?
C5 C6 C1 C2 -0.6(2) . . . . ?
C5 C4 C3 O2 179.84(14) . . . . ?
C5 C4 C3 C2 -0.6(2) . . . . ?
C6 C5 C9 N1 -20.6(2) . . . . ?
C6 C5 C9 C10 161.34(17) . . . . ?
C6 C5 C4 C3 -2.4(2) . . . . ?
C6 C7 C8 N1 -53.02(17) . . . . ?
C10 C11 C12 N1 1.70(17) . . . . ?
C10 C11 C12 C13 176.72(15) . . . . ?
C10 C11 C29 O4 165.06(15) . . . . ?
C10 C11 C29 O3 -17.5(2) . . . . ?
C10 C19 C20 C21 -179.45(15) . . . . ?
C10 C19 C24 C23 -179.38(15) . . . . ?
C11 C10 C19 C20 -68.4(2) . . . . ?
C11 C10 C19 C24 111.14(19) . . . . ?
C11 C10 C9 N1 -1.12(16) . . . . ?
C11 C10 C9 C5 177.07(16) . . . . ?
C11 C12 C13 C18 73.8(2) . . . . ?
C11 C12 C13 C14 -104.4(2) . . . . ?
C12 N1 C9 C5 -176.25(13) . . . . ?
C12 N1 C9 C10 2.28(17) . . . . ?
C12 N1 C8 C7 -147.76(15) . . . . ?
C12 C11 C29 O4 -29.5(2) . . . . ?
C12 C11 C29 O3 148.00(15) . . . . ?
C12 C13 C18 C17 -176.97(15) . . . . ?
C12 C13 C14 C15 176.73(15) . . . . ?
C29 C11 C12 N1 -166.14(14) . . . . ?
C29 C11 C12 C13 8.9(3) . . . . ?
C19 C10 C11 C12 177.71(14) . . . . ?
C19 C10 C11 C29 -15.1(3) . . . . ?
C19 C10 C9 N1 -179.16(14) . . . . ?
C19 C10 C9 C5 -1.0(3) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C19 C24 C23 C22 -1.0(3) . . . . ?
C9 N1 C12 C11 -2.46(17) . . . . ?
C9 N1 C12 C13 -177.98(14) . . . . ?
C9 N1 C8 C7 38.79(19) . . . . ?
C9 C5 C6 C7 2.6(2) . . . . ?
C9 C5 C6 C1 -177.10(14) . . . . ?
C9 C5 C4 C3 177.68(14) . . . . ?
C9 C10 C11 C12 -0.35(17) . . . . ?
C9 C10 C11 C29 166.84(15) . . . . ?
C9 C10 C19 C20 109.24(19) . . . . ?
C9 C10 C19 C24 -71.2(2) . . . . ?
C4 C5 C6 C7 -177.34(14) . . . . ?
C4 C5 C6 C1 2.9(2) . . . . ?
C4 C5 C9 N1 159.35(14) . . . . ?
C4 C5 C9 C10 -18.7(3) . . . . ?
C18 C13 C14 C15 -1.5(2) . . . . ?
C18 C17 C16 O6 179.33(15) . . . . ?
C18 C17 C16 C15 -1.4(2) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
C14 C15 C16 O6 -179.62(15) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C3 C2 C1 C6 -2.4(2) . . . . ?
C7 C6 C1 C2 179.72(14) . . . . ?
C8 N1 C12 C11 -176.46(14) . . . . ?
C8 N1 C12 C13 8.0(2) . . . . ?
C8 N1 C9 C5 -1.8(2) . . . . ?
C8 N1 C9 C10 176.75(13) . . . . ?
C1 C6 C7 C8 -145.75(15) . . . . ?
C1 C2 C3 O2 -177.42(14) . . . . ?
C1 C2 C3 C4 3.0(2) . . . . ?
C16 C15 C14 C13 0.3(2) . . . . ?
C16 C17 C18 C13 0.2(2) . . . . ?
C24 C19 C20 C21 1.0(2) . . . . ?
C24 C23 C22 C21 0.6(3) . . . . ?
C23 C22 C21 C20 0.5(3) . . . . ?
C26 O1 C2 C3 178.93(14) . . . . ?
C26 O1 C2 C1 -2.2(2) . . . . ?
C25 O2 C3 C2 163.39(14) . . . . ?
C25 O2 C3 C4 -17.0(2) . . . . ?
C28 O5 C17 C18 9.1(2) . . . . ?
C28 O5 C17 C16 -171.06(14) . . . . ?
C27 O7 C15 C14 -4.2(2) . . . . ?
C27 O7 C15 C16 176.82(16) . . . . ?
C30 O3 C29 O4 -2.0(2) . . . . ?
C30 O3 C29 C11 -179.63(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.906
_oxdiff_exptl_absorpt_empirical_full_min 0.749
