# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_2019sot0030_k1_100k
_database_code_depnum_ccdc_archive 'CCDC 1969077'
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
light@soton.ac.uk
dch2@soton.ac.uk
ws2g13@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N O2'
_chemical_formula_sum            'C27 H23 N O2'
_chemical_formula_weight         393.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H23N1O2
_chemical_oxdiff_usercomment     SW/distero
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.24960(10)
_cell_length_b                   16.9896(3)
_cell_length_c                   16.7783(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7420(10)
_cell_angle_gamma                90
_cell_volume                     2066.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11783
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      31.8480
_cell_measurement_theta_min      3.0420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 0 0.1108
5 1 0 0.1108
0 5 2 0.0658
0 -5 -2 0.0658
0 -1 5 0.0343
0 1 -5 0.0343

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of Et2O and DCM  by slow evaporation'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9895 -1.0100 -0.0015 -0.2564 -0.3468 0.2322
4.9895 1.0100 0.0015 0.2564 0.3468 -0.2322
0.0047 4.9896 1.9947 -0.0635 -0.0635 -0.2061
-0.0047 -4.9896 -1.9947 0.0635 0.0635 0.2061
0.0064 -0.9991 4.9898 -0.1795 0.1158 -0.0247
-0.0064 0.9991 -4.9898 0.1795 -0.1158 0.0247

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21609
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -16.00   1.00    8.00    --  -22.70  38.00 120.00   39
  2  ω     -6.00  58.00   1.00    8.00    --  -22.70  38.00 120.00   64
  3  ω   -105.00 -74.00   1.00    8.00    --  -22.70 -38.00-180.00   31
  4  ω    -53.00  60.00   1.00    8.00    --  -22.70  38.00 150.00  113
  5  ω    -78.00  13.00   1.00    8.00    --  -22.70 -57.00 -30.00   91
  6  ω    -54.00  62.00   1.00    8.00    --  -22.70  38.00 -90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510993000
_diffrn_orient_matrix_UB_12      0.0015105000
_diffrn_orient_matrix_UB_13      -0.0357445000
_diffrn_orient_matrix_UB_21      0.0736378000
_diffrn_orient_matrix_UB_22      -0.0204094000
_diffrn_orient_matrix_UB_23      0.0190252000
_diffrn_orient_matrix_UB_31      -0.0391644000
_diffrn_orient_matrix_UB_32      -0.0363972000
_diffrn_orient_matrix_UB_33      -0.0121854000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4743
_reflns_number_total             5231
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.050
_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)+(0.0473P)²+0.8629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1110
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.14236(11) 0.73991(5) 0.15172(5) 0.01719(18) Uani 1 1 d . . . . .
O2 O 0.19530(12) 0.85931(5) 0.10005(5) 0.02037(19) Uani 1 1 d . . . . .
N1 N 0.58158(12) 0.66880(5) 0.22661(6) 0.01338(19) Uani 1 1 d . . . . .
C1 C 0.56986(15) 0.58777(6) 0.25845(7) 0.0129(2) Uani 1 1 d . . . . .
H1 H 0.671676 0.586086 0.299200 0.015 Uiso 1 1 calc R . . . .
C2 C 0.39980(15) 0.56396(6) 0.30601(7) 0.0131(2) Uani 1 1 d . . . . .
C3 C 0.41366(16) 0.56842(7) 0.38928(7) 0.0161(2) Uani 1 1 d . . . . .
H3 H 0.517073 0.594035 0.413027 0.019 Uiso 1 1 calc R . . . .
C4 C 0.27924(17) 0.53614(7) 0.43799(7) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.288457 0.541583 0.494251 0.022 Uiso 1 1 calc R . . . .
C5 C 0.13159(16) 0.49592(7) 0.40365(7) 0.0186(2) Uani 1 1 d . . . . .
H5 H 0.043175 0.470970 0.436444 0.022 Uiso 1 1 calc R . . . .
C6 C 0.11357(15) 0.49229(7) 0.32128(7) 0.0162(2) Uani 1 1 d . . . . .
H6 H 0.011974 0.464898 0.298132 0.019 Uiso 1 1 calc R . . . .
C7 C 0.24251(15) 0.52829(6) 0.27173(7) 0.0135(2) Uani 1 1 d . . . . .
C8 C 0.20524(15) 0.53368(7) 0.18523(7) 0.0158(2) Uani 1 1 d . . . . .
H8 H 0.175255 0.487426 0.156004 0.019 Uiso 1 1 calc R . . . .
C9 C 0.21313(15) 0.60265(7) 0.14763(7) 0.0154(2) Uani 1 1 d . . . . .
H9 H 0.195004 0.603574 0.091462 0.018 Uiso 1 1 calc R . . . .
C10 C 0.24950(14) 0.67916(7) 0.19021(7) 0.0133(2) Uani 1 1 d . . . . .
H10 H 0.209460 0.674123 0.246794 0.016 Uiso 1 1 calc R . . . .
C11 C 0.44647(15) 0.70948(7) 0.18906(6) 0.0127(2) Uani 1 1 d . . . . .
C12 C 0.44753(15) 0.78068(7) 0.15055(7) 0.0148(2) Uani 1 1 d . . . . .
C13 C 0.25877(16) 0.80022(7) 0.13032(7) 0.0154(2) Uani 1 1 d . . . . .
C14 C 0.59560(17) 0.83798(7) 0.12864(8) 0.0208(3) Uani 1 1 d . . . . .
H14A H 0.540141 0.883012 0.100799 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.684331 0.812114 0.093693 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.659181 0.856282 0.177094 0.031 Uiso 1 1 calc GR . . . .
C15 C 0.76866(15) 0.70162(7) 0.23664(7) 0.0155(2) Uani 1 1 d . . . . .
H15A H 0.786213 0.744924 0.197991 0.019 Uiso 1 1 calc R . . . .
H15B H 0.860885 0.660256 0.225348 0.019 Uiso 1 1 calc R . . . .
C16 C 0.79929(15) 0.73250(7) 0.32048(7) 0.0157(2) Uani 1 1 d . . . . .
C17 C 0.92456(16) 0.69660(7) 0.37249(8) 0.0200(2) Uani 1 1 d . . . . .
H17 H 0.994933 0.652960 0.354769 0.024 Uiso 1 1 calc R . . . .
C18 C 0.94788(18) 0.72398(8) 0.45028(8) 0.0248(3) Uani 1 1 d . . . . .
H18 H 1.033590 0.698968 0.485308 0.030 Uiso 1 1 calc R . . . .
C19 C 0.84582(18) 0.78780(8) 0.47653(8) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.862098 0.806857 0.529383 0.029 Uiso 1 1 calc R . . . .
C20 C 0.71975(19) 0.82368(8) 0.42518(8) 0.0251(3) Uani 1 1 d . . . . .
H20 H 0.648816 0.867060 0.443132 0.030 Uiso 1 1 calc R . . . .
C21 C 0.69707(17) 0.79634(7) 0.34771(8) 0.0217(3) Uani 1 1 d . . . . .
H21 H 0.611004 0.821398 0.312885 0.026 Uiso 1 1 calc R . . . .
C22 C 0.62992(14) 0.52663(7) 0.19683(7) 0.0136(2) Uani 1 1 d . . . . .
C23 C 0.65487(17) 0.54452(7) 0.11685(7) 0.0200(2) Uani 1 1 d . . . . .
H23 H 0.625774 0.595699 0.097666 0.024 Uiso 1 1 calc R . . . .
C24 C 0.72234(19) 0.48787(8) 0.06454(8) 0.0257(3) Uani 1 1 d . . . . .
H24 H 0.738181 0.500578 0.009912 0.031 Uiso 1 1 calc R . . . .
C25 C 0.76638(18) 0.41310(8) 0.09195(8) 0.0232(3) Uani 1 1 d . . . . .
H25 H 0.812458 0.374572 0.056323 0.028 Uiso 1 1 calc R . . . .
C26 C 0.74263(17) 0.39496(7) 0.17184(8) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.773201 0.343928 0.191006 0.025 Uiso 1 1 calc R . . . .
C27 C 0.67438(15) 0.45111(7) 0.22383(7) 0.0164(2) Uani 1 1 d . . . . .
H27 H 0.657739 0.438055 0.278320 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
O1 C10 1.4397(13) . ?
O1 C13 1.3781(14) . ?
O2 C13 1.2130(14) . ?
N1 C1 1.4795(14) . ?
N1 C11 1.3483(14) . ?
N1 C15 1.4740(14) . ?
C1 H1 1.0000 . ?
C1 C2 1.5316(15) . ?
C1 C22 1.5327(15) . ?
C2 C3 1.4015(15) . ?
C2 C7 1.4076(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3924(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3888(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3878(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3998(16) . ?
C7 C8 1.4756(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3324(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.5048(16) . ?
C10 H10 1.0000 . ?
C10 C11 1.5185(15) . ?
C11 C12 1.3715(16) . ?
C12 C13 1.4443(16) . ?
C12 C14 1.4984(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5151(16) . ?
C16 C17 1.3920(16) . ?
C16 C21 1.3939(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3939(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3888(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3881(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3900(16) . ?
C22 C27 1.3968(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3954(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3869(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3882(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3881(17) . ?
C27 H27 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
C13 O1 C10 108.74(8) . . ?
C11 N1 C1 126.94(9) . . ?
C11 N1 C15 121.41(9) . . ?
C15 N1 C1 111.58(9) . . ?
N1 C1 H1 103.2 . . ?
N1 C1 C2 118.97(9) . . ?
N1 C1 C22 111.65(9) . . ?
C2 C1 H1 103.2 . . ?
C2 C1 C22 114.20(9) . . ?
C22 C1 H1 103.2 . . ?
C3 C2 C1 117.21(10) . . ?
C3 C2 C7 118.55(10) . . ?
C7 C2 C1 123.65(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.47(11) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.46(11) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.81(11) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.14(11) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 120.82(10) . . ?
C6 C7 C2 119.28(10) . . ?
C6 C7 C8 119.74(10) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.78(10) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 122.90(10) . . ?
C10 C9 H9 118.5 . . ?
O1 C10 C9 108.43(9) . . ?
O1 C10 H10 109.0 . . ?
O1 C10 C11 104.66(9) . . ?
C9 C10 H10 109.0 . . ?
C9 C10 C11 116.49(9) . . ?
C11 C10 H10 109.0 . . ?
N1 C11 C10 119.85(10) . . ?
N1 C11 C12 131.59(10) . . ?
C12 C11 C10 108.44(9) . . ?
C11 C12 C13 107.60(10) . . ?
C11 C12 C14 134.19(11) . . ?
C13 C12 C14 118.20(10) . . ?
O1 C13 C12 110.45(9) . . ?
O2 C13 O1 119.62(10) . . ?
O2 C13 C12 129.92(11) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
N1 C15 C16 111.14(9) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 C15 121.13(11) . . ?
C17 C16 C21 118.74(11) . . ?
C21 C16 C15 120.10(10) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.74(12) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.95(12) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.70(12) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.20(12) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.68(12) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C1 123.00(10) . . ?
C23 C22 C27 118.79(11) . . ?
C27 C22 C1 118.04(10) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.50(11) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.28(12) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.51(12) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.26(11) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.67(11) . . ?
C26 C27 H27 119.7 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id SW/distero
_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 3.767
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_2020sot0013_r1_100k
_database_code_depnum_ccdc_archive 'CCDC 2025763'
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
light@soton.ac.uk
mam2e17@soton.ac.uk
dch2@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N O5'
_chemical_formula_sum            'C30 H29 N O5'
_chemical_formula_weight         483.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H27 N1 O5'
_chemical_oxdiff_usercomment     MM/8910/44
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                   8.7874(2)
_cell_length_b                   17.8436(4)
_cell_length_c                   31.3137(6)
_cell_angle_alpha                97.518(2)
_cell_angle_beta                 90.336(2)
_cell_angle_gamma                92.213(2)
_cell_volume                     4863.82(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4370
_cell_measurement_theta_min      2.3160
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 5 0.0299
-1 0 -5 0.0299
0 5 -1 0.1022
0 -5 1 0.1022
-2 -1 5 0.0536
2 -2 -5 0.0585

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of Et2O and petrol  by slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9993 -0.0005 4.9955 0.1345 0.0371 0.0165
-0.9993 0.0005 -4.9955 -0.1345 -0.0371 -0.0165
-0.0002 4.9955 -0.9986 0.0252 0.0230 -0.1958
0.0002 -4.9955 0.9986 -0.0252 -0.0230 0.1958
-1.9987 -0.9999 4.9955 -0.0629 0.1798 0.0578
1.9989 -1.9973 -4.9958 0.0392 -0.2041 0.0576

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            150262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_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    -85.00  18.50   0.50    6.71    --   -8.00 -44.00 139.76  207
  2  ω    -41.00  75.50   0.50    6.71    --   -9.10  38.00   0.00  233
  3  ω    -40.00  79.50   0.50    6.71    --   -9.10  60.00-150.00  239
  4  ω    -39.00 -12.00   0.50    6.71    --   -9.10  60.00-180.00   54
  5  ω     46.00  75.50   0.50    6.71    --   -9.10  60.00-180.00   59
  6  ω    -39.00  76.50   0.50    6.71    --   -9.10  38.00 150.00  231
  7  ω    -84.00  19.50   0.50    6.71    --   -9.10 -60.00 -60.00  207
  8  ω    -40.00  68.00   0.50    6.71    --   -9.10  60.00 -90.00  216
  9  ω    -40.00  73.50   0.50    6.71    --   -9.10  60.00  60.00  227
 10  ω    -77.00   4.00   0.50    6.71    --   -9.10 -60.00  90.00  162
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-VHF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0632129000
_diffrn_orient_matrix_UB_12      0.0079008000
_diffrn_orient_matrix_UB_13      0.0142867000
_diffrn_orient_matrix_UB_21      -0.0502905000
_diffrn_orient_matrix_UB_22      0.0080931000
_diffrn_orient_matrix_UB_23      0.0174881000
_diffrn_orient_matrix_UB_31      -0.0009433000
_diffrn_orient_matrix_UB_32      -0.0385003000
_diffrn_orient_matrix_UB_33      0.0034845000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FR-E+ SuperBright'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18851
_reflns_number_total             24636
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         24636
_refine_ls_number_restraints     1164
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1215
_refine_ls_restrained_S_all      1.110
_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)+(0.1679P)²+10.4008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2961
_refine_ls_wR_factor_ref         0.3138
_refine_special_details          
'There are diffuse streaks visible betwwen the reflections.'
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C104(H104), C114(H114), C204(H204), C214(H214), C304(H304), C314(H314),
 C404(H404), C414(H414)
3.b Secondary CH2 refined with riding coordinates:
 C124(H12B,H12A), C224(H22A,H22B), C324(H32A,H32B), C424(H42A,H42B)
3.c Aromatic/amide H refined with riding coordinates:
 C106(H106), C107(H107), C109(H109), C116(H116), C117(H117), C118(H118),
 C119(H119), C120(H120), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C206(H206), C207(H207), C209(H209), C216(H216), C217(H217),
 C218(H218), C219(H219), C220(H220), C226(H226), C227(H227), C228(H228),
 C229(H229), C230(H230), C306(H306), C307(H307), C309(H309), C316(H316),
 C317(H317), C318(H318), C319(H319), C320(H320), C326(H326), C327(H327),
 C328(H328), C329(H329), C330(H330), C406(H406), C407(H407), C409(H409),
 C416(H416), C417(H417), C418(H418), C419(H419), C420(H420), C426(H426),
 C427(H427), C428(H428), C429(H429), C430(H430)
3.d Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C121(H12C,H12D,H12E), C122(H12I,H12J,H12K), C123(H12F,
 H12G,H12H), C201(H20A,H20B,H20C), C221(H22C,H22D,H22E), C222(H22I,H22J,H22K),
 C223(H22F,H22G,H22H), C301(H30A,H30B,H30C), C321(H32C,H32D,H32E), C322(H32I,
 H32J,H32K), C323(H32F,H32G,H32H), C401(H40A,H40B,H40C), C421(H42F,H42G,H42H),
 C422(H42I,H42J,H42K), C423(H42C,H42D,H42E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O101 O 0.3852(3) 0.75416(16) -0.01294(9) 0.0217(6) Uani 1 1 d . U . . .
O102 O 0.4360(3) 0.64457(14) 0.01073(8) 0.0125(5) Uani 1 1 d . U . . .
O103 O 0.3575(3) 0.35572(15) 0.13512(9) 0.0202(6) Uani 1 1 d . U . . .
O104 O 0.3562(3) 0.47094(16) 0.19880(8) 0.0187(5) Uani 1 1 d . U . . .
O105 O 0.5371(3) 0.60052(15) 0.19483(8) 0.0176(5) Uani 1 1 d . U . . .
N101 N 0.6809(3) 0.69040(15) 0.10459(9) 0.0102(5) Uani 1 1 d . U . . .
C101 C 0.5803(4) 0.83633(19) 0.05640(12) 0.0153(7) Uani 1 1 d . U . . .
H10A H 0.582768 0.854783 0.087288 0.023 Uiso 1 1 calc GR . . . .
H10B H 0.501678 0.862060 0.042203 0.023 Uiso 1 1 calc GR . . . .
H10C H 0.679733 0.846792 0.043941 0.023 Uiso 1 1 calc GR . . . .
C102 C 0.5449(4) 0.75281(19) 0.04992(11) 0.0111(6) Uani 1 1 d . U . . .
C103 C 0.4500(4) 0.7224(2) 0.01332(11) 0.0137(7) Uani 1 1 d . U . . .
C104 C 0.5212(4) 0.62077(18) 0.04543(10) 0.0093(6) Uani 1 1 d . U . . .
H104 H 0.450765 0.595916 0.064763 0.011 Uiso 1 1 calc R . . . .
C105 C 0.5909(4) 0.69354(18) 0.06969(10) 0.0093(6) Uani 1 1 d . U . . .
C106 C 0.6377(4) 0.56563(19) 0.02728(11) 0.0116(6) Uani 1 1 d . U . . .
H106 H 0.685548 0.572739 0.000904 0.014 Uiso 1 1 calc R . . . .
C107 C 0.6752(4) 0.50750(19) 0.04706(11) 0.0108(6) Uani 1 1 d . U . . .
H107 H 0.747796 0.473344 0.034540 0.013 Uiso 1 1 calc R . . . .
C108 C 0.6046(4) 0.49569(18) 0.08846(11) 0.0097(6) Uani 1 1 d . U . . .
C109 C 0.5219(4) 0.42754(18) 0.09195(11) 0.0094(6) Uani 1 1 d . U . . .
H109 H 0.521197 0.387428 0.068786 0.011 Uiso 1 1 calc R . . . .
C110 C 0.4420(4) 0.41888(19) 0.12883(11) 0.0119(6) Uani 1 1 d . U . . .
C111 C 0.4438(4) 0.4780(2) 0.16302(11) 0.0119(6) Uani 1 1 d . U . . .
C112 C 0.5263(4) 0.54439(19) 0.15999(11) 0.0118(6) Uani 1 1 d . U . . .
C113 C 0.6101(4) 0.55525(18) 0.12275(10) 0.0092(6) Uani 1 1 d . U . . .
C114 C 0.7221(4) 0.62259(18) 0.12449(11) 0.0094(6) Uani 1 1 d . U . . .
H114 H 0.732419 0.641552 0.155910 0.011 Uiso 1 1 calc R . . . .
C115 C 0.8821(4) 0.59585(18) 0.11165(11) 0.0096(6) Uani 1 1 d . U . . .
C116 C 0.9450(4) 0.5437(2) 0.13564(12) 0.0138(7) Uani 1 1 d . U . . .
H116 H 0.890792 0.528068 0.159333 0.017 Uiso 1 1 calc R . . . .
C117 C 1.0844(4) 0.5148(2) 0.12517(13) 0.0164(7) Uani 1 1 d . U . . .
H117 H 1.125598 0.478902 0.141473 0.020 Uiso 1 1 calc R . . . .
C118 C 1.1661(4) 0.5377(2) 0.09079(13) 0.0174(7) Uani 1 1 d . U . . .
H118 H 1.262333 0.517436 0.083481 0.021 Uiso 1 1 calc R . . . .
C119 C 1.1055(4) 0.5906(2) 0.06737(12) 0.0172(7) Uani 1 1 d . U . . .
H119 H 1.161043 0.606961 0.044124 0.021 Uiso 1 1 calc R . . . .
C120 C 0.9637(4) 0.61965(19) 0.07776(11) 0.0118(6) Uani 1 1 d . U . . .
H120 H 0.922808 0.655826 0.061628 0.014 Uiso 1 1 calc R . . . .
C121 C 0.3338(5) 0.2992(2) 0.09866(14) 0.0228(8) Uani 1 1 d . U . . .
H12C H 0.285099 0.321510 0.075346 0.034 Uiso 1 1 calc GR . . . .
H12D H 0.267980 0.257840 0.106746 0.034 Uiso 1 1 calc GR . . . .
H12E H 0.431993 0.279468 0.088907 0.034 Uiso 1 1 calc GR . . . .
C122 C 0.4363(5) 0.4453(3) 0.23318(14) 0.0327(10) Uani 1 1 d . U . . .
H12I H 0.461891 0.392380 0.225035 0.049 Uiso 1 1 calc GR . . . .
H12J H 0.372299 0.449277 0.258835 0.049 Uiso 1 1 calc GR . . . .
H12K H 0.530079 0.476412 0.239428 0.049 Uiso 1 1 calc GR . . . .
C123 C 0.3983(5) 0.6354(3) 0.20753(15) 0.0283(9) Uani 1 1 d . U . . .
H12F H 0.335202 0.638479 0.181952 0.042 Uiso 1 1 calc GR . . . .
H12G H 0.420820 0.686399 0.222455 0.042 Uiso 1 1 calc GR . . . .
H12H H 0.343331 0.605183 0.226911 0.042 Uiso 1 1 calc GR . . . .
C124 C 0.7627(4) 0.75955(18) 0.12506(11) 0.0121(6) Uani 1 1 d . U . . .
H12B H 0.780014 0.794054 0.103093 0.014 Uiso 1 1 calc R . . . .
H12A H 0.863712 0.745779 0.135077 0.014 Uiso 1 1 calc R . . . .
C125 C 0.6813(4) 0.80163(19) 0.16282(11) 0.0134(6) Uani 1 1 d . U . . .
C126 C 0.7678(4) 0.8401(2) 0.19718(12) 0.0162(7) Uani 1 1 d . U . . .
H126 H 0.875552 0.837178 0.197235 0.019 Uiso 1 1 calc R . . . .
C127 C 0.6966(5) 0.8827(2) 0.23120(13) 0.0212(8) Uani 1 1 d . U . . .
H127 H 0.755799 0.908210 0.254558 0.025 Uiso 1 1 calc R . . . .
C128 C 0.5405(5) 0.8880(2) 0.23114(12) 0.0181(7) Uani 1 1 d . U . . .
H128 H 0.492496 0.917467 0.254327 0.022 Uiso 1 1 calc R . . . .
C129 C 0.4531(5) 0.8504(2) 0.19730(13) 0.0199(8) Uani 1 1 d . U . . .
H129 H 0.345654 0.854406 0.197085 0.024 Uiso 1 1 calc R . . . .
C130 C 0.5240(4) 0.8068(2) 0.16380(12) 0.0161(7) Uani 1 1 d . U . . .
H130 H 0.463756 0.780009 0.141074 0.019 Uiso 1 1 calc R . . . .
O201 O 1.1230(3) 0.26562(15) -0.00921(8) 0.0168(5) Uani 1 1 d . U . . .
O202 O 1.0658(3) 0.15318(13) 0.01229(8) 0.0120(5) Uani 1 1 d . U . . .
O203 O 1.1142(3) -0.14461(14) 0.13188(8) 0.0147(5) Uani 1 1 d . U . . .
O204 O 1.1005(3) -0.04121(14) 0.20000(8) 0.0177(5) Uani 1 1 d . U . . .
O205 O 0.9465(3) 0.09423(14) 0.19577(8) 0.0149(5) Uani 1 1 d . U . . .
N201 N 0.8256(3) 0.18915(15) 0.10595(9) 0.0089(5) Uani 1 1 d . U . . .
C201 C 0.9365(4) 0.3406(2) 0.06126(12) 0.0171(7) Uani 1 1 d . U . . .
H20A H 0.833378 0.349980 0.051703 0.026 Uiso 1 1 calc GR . . . .
H20B H 1.010933 0.368391 0.045476 0.026 Uiso 1 1 calc GR . . . .
H20C H 0.947493 0.357781 0.092199 0.026 Uiso 1 1 calc GR . . . .
C202 C 0.9638(4) 0.25704(19) 0.05266(11) 0.0101(6) Uani 1 1 d . U . . .
C203 C 1.0568(4) 0.23115(19) 0.01622(11) 0.0117(6) Uani 1 1 d . U . . .
C204 C 0.9789(3) 0.12517(18) 0.04575(10) 0.0072(6) Uani 1 1 d . U . . .
H204 H 1.047407 0.100297 0.064791 0.009 Uiso 1 1 calc R . . . .
C205 C 0.9143(3) 0.19528(18) 0.07107(10) 0.0075(6) Uani 1 1 d . U . . .
C206 C 0.8583(4) 0.06928(18) 0.02618(10) 0.0101(6) Uani 1 1 d . U . . .
H206 H 0.809854 0.077504 0.000081 0.012 Uiso 1 1 calc R . . . .
C207 C 0.8173(4) 0.00854(18) 0.04440(10) 0.0100(6) Uani 1 1 d . U . . .
H207 H 0.743953 -0.027161 0.030544 0.012 Uiso 1 1 calc R . . . .
C208 C 0.8851(4) -0.00393(18) 0.08606(10) 0.0089(6) Uani 1 1 d . U . . .
C209 C 0.9599(4) -0.07101(18) 0.08924(10) 0.0089(6) Uani 1 1 d . U . . .
H209 H 0.960515 -0.109263 0.065101 0.011 Uiso 1 1 calc R . . . .
C210 C 1.0324(4) -0.08226(18) 0.12685(11) 0.0104(6) Uani 1 1 d . U . . .
C211 C 1.0292(4) -0.02618(19) 0.16283(11) 0.0114(6) Uani 1 1 d . U . . .
C212 C 0.9515(4) 0.03957(18) 0.16039(10) 0.0093(6) Uani 1 1 d . U . . .
C213 C 0.8790(4) 0.05288(18) 0.12184(10) 0.0089(6) Uani 1 1 d . U . . .
C214 C 0.7736(3) 0.11898(18) 0.12360(11) 0.0085(6) Uani 1 1 d . U . . .
H214 H 0.761618 0.135716 0.155105 0.010 Uiso 1 1 calc R . . . .
C215 C 0.6140(4) 0.09083(18) 0.10822(10) 0.0092(6) Uani 1 1 d . U . . .
C216 C 0.5448(4) 0.0314(2) 0.12747(12) 0.0140(7) Uani 1 1 d . U . . .
H216 H 0.596687 0.010995 0.149729 0.017 Uiso 1 1 calc R . . . .
C217 C 0.4016(4) 0.0028(2) 0.11412(13) 0.0188(7) Uani 1 1 d . U . . .
H217 H 0.355947 -0.037678 0.127077 0.023 Uiso 1 1 calc R . . . .
C218 C 0.3231(4) 0.0329(2) 0.08159(14) 0.0190(7) Uani 1 1 d . U . . .
H218 H 0.225193 0.012749 0.072143 0.023 Uiso 1 1 calc R . . . .
C219 C 0.3905(4) 0.0925(2) 0.06343(12) 0.0162(7) Uani 1 1 d . U . . .
H219 H 0.337076 0.114062 0.041869 0.019 Uiso 1 1 calc R . . . .
C220 C 0.5334(4) 0.12088(19) 0.07616(11) 0.0114(6) Uani 1 1 d . U . . .
H220 H 0.578102 0.161382 0.063056 0.014 Uiso 1 1 calc R . . . .
C221 C 1.1503(4) -0.1929(2) 0.09331(13) 0.0184(7) Uani 1 1 d . U . . .
H22C H 1.205127 -0.163225 0.073659 0.028 Uiso 1 1 calc GR . . . .
H22D H 1.055999 -0.215193 0.079350 0.028 Uiso 1 1 calc GR . . . .
H22E H 1.214341 -0.233280 0.100556 0.028 Uiso 1 1 calc GR . . . .
C222 C 1.2093(5) 0.0155(2) 0.21814(13) 0.0218(8) Uani 1 1 d . U . . .
H22I H 1.242495 0.046472 0.196001 0.033 Uiso 1 1 calc GR . . . .
H22J H 1.297389 -0.008556 0.229004 0.033 Uiso 1 1 calc GR . . . .
H22K H 1.162881 0.047755 0.241910 0.033 Uiso 1 1 calc GR . . . .
C223 C 0.8543(5) 0.0728(2) 0.23049(12) 0.0212(8) Uani 1 1 d . U . . .
H22F H 0.751024 0.058233 0.219736 0.032 Uiso 1 1 calc GR . . . .
H22G H 0.850358 0.115601 0.253438 0.032 Uiso 1 1 calc GR . . . .
H22H H 0.899023 0.029874 0.241896 0.032 Uiso 1 1 calc GR . . . .
C224 C 0.7594(4) 0.25754(18) 0.12762(11) 0.0107(6) Uani 1 1 d . U . . .
H22A H 0.661137 0.243326 0.140237 0.013 Uiso 1 1 calc R . . . .
H22B H 0.737628 0.291294 0.105823 0.013 Uiso 1 1 calc R . . . .
C225 C 0.8587(4) 0.30143(19) 0.16301(11) 0.0112(6) Uani 1 1 d . U . . .
C226 C 0.9925(4) 0.2735(2) 0.17777(12) 0.0170(7) Uani 1 1 d . U . . .
H226 H 1.026573 0.225971 0.164903 0.020 Uiso 1 1 calc R . . . .
C227 C 1.0761(5) 0.3149(2) 0.21117(13) 0.0237(8) Uani 1 1 d . U . . .
H227 H 1.166612 0.295039 0.221097 0.028 Uiso 1 1 calc R . . . .
C228 C 1.0295(5) 0.3847(2) 0.23032(12) 0.0195(7) Uani 1 1 d . U . . .
H228 H 1.087899 0.413039 0.252963 0.023 Uiso 1 1 calc R . . . .
C229 C 0.8947(5) 0.4127(2) 0.21557(12) 0.0201(8) Uani 1 1 d . U . . .
H229 H 0.860002 0.459960 0.228629 0.024 Uiso 1 1 calc R . . . .
C230 C 0.8120(4) 0.3716(2) 0.18205(12) 0.0160(7) Uani 1 1 d . U . . .
H230 H 0.722102 0.391661 0.171866 0.019 Uiso 1 1 calc R . . . .
O301 O -0.2163(3) 0.04807(16) 0.33786(9) 0.0203(6) Uani 1 1 d . U . . .
O302 O -0.0698(3) 0.15419(14) 0.35047(8) 0.0126(5) Uani 1 1 d . U . . .
O303 O 0.3967(3) 0.43779(13) 0.46632(8) 0.0133(5) Uani 1 1 d . U . . .
O304 O 0.5222(3) 0.31746(13) 0.49337(7) 0.0099(5) Uani 1 1 d . U . . .
O305 O 0.5227(3) 0.18108(13) 0.44149(8) 0.0094(4) Uani 1 1 d . U . . .
N301 N 0.3218(3) 0.09707(15) 0.34658(9) 0.0069(5) Uani 1 1 d . U . . .
C301 C 0.0599(4) -0.0418(2) 0.32376(13) 0.0184(7) Uani 1 1 d . U . . .
H30A H -0.044574 -0.063290 0.323057 0.028 Uiso 1 1 calc GR . . . .
H30B H 0.120106 -0.063733 0.345096 0.028 Uiso 1 1 calc GR . . . .
H30C H 0.105382 -0.053279 0.295275 0.028 Uiso 1 1 calc GR . . . .
C302 C 0.0578(4) 0.04243(19) 0.33580(11) 0.0111(6) Uani 1 1 d . U . . .
C303 C -0.0890(4) 0.0773(2) 0.34067(11) 0.0128(6) Uani 1 1 d . U . . .
C304 C 0.0910(3) 0.17385(19) 0.35275(10) 0.0087(6) Uani 1 1 d . U . . .
H304 H 0.117686 0.197832 0.382659 0.010 Uiso 1 1 calc R . . . .
C305 C 0.1680(4) 0.09908(18) 0.34406(10) 0.0074(6) Uani 1 1 d . U . . .
C306 C 0.1273(4) 0.22973(18) 0.32182(10) 0.0095(6) Uani 1 1 d . U . . .
H306 H 0.074230 0.224793 0.295019 0.011 Uiso 1 1 calc R . . . .
C307 C 0.2309(4) 0.28557(18) 0.33082(10) 0.0087(6) Uani 1 1 d . U . . .
H307 H 0.248990 0.320290 0.310679 0.010 Uiso 1 1 calc R . . . .
C308 C 0.3188(4) 0.29474(18) 0.37165(10) 0.0075(6) Uani 1 1 d . U . . .
C309 C 0.3202(4) 0.36430(18) 0.39783(11) 0.0099(6) Uani 1 1 d . U . . .
H309 H 0.274374 0.406240 0.387876 0.012 Uiso 1 1 calc R . . . .
C310 C 0.3885(4) 0.37253(17) 0.43845(10) 0.0088(6) Uani 1 1 d . U . . .
C311 C 0.4523(4) 0.30979(18) 0.45320(10) 0.0081(6) Uani 1 1 d . U . . .
C312 C 0.4562(3) 0.24124(17) 0.42634(10) 0.0074(6) Uani 1 1 d . U . . .
C313 C 0.3922(3) 0.23247(17) 0.38468(10) 0.0068(6) Uani 1 1 d . U . . .
C314 C 0.4318(3) 0.16258(17) 0.35363(10) 0.0065(6) Uani 1 1 d . U . . .
H314 H 0.521828 0.142529 0.367466 0.008 Uiso 1 1 calc R . . . .
C315 C 0.4941(3) 0.18586(17) 0.31154(10) 0.0073(6) Uani 1 1 d . U . . .
C316 C 0.6170(4) 0.2378(2) 0.31330(12) 0.0143(7) Uani 1 1 d . U . . .
H316 H 0.662870 0.256726 0.340301 0.017 Uiso 1 1 calc R . . . .
C317 C 0.6730(5) 0.2620(2) 0.27595(14) 0.0220(8) Uani 1 1 d . U . . .
H317 H 0.757363 0.297194 0.277456 0.026 Uiso 1 1 calc R . . . .
C318 C 0.6065(5) 0.2351(2) 0.23645(14) 0.0253(9) Uani 1 1 d . U . . .
H318 H 0.643368 0.252882 0.210984 0.030 Uiso 1 1 calc R . . . .
C319 C 0.4865(5) 0.1825(2) 0.23418(12) 0.0232(8) Uani 1 1 d . U . . .
H319 H 0.442031 0.163253 0.207028 0.028 Uiso 1 1 calc R . . . .
C320 C 0.4303(4) 0.1574(2) 0.27167(11) 0.0163(7) Uani 1 1 d . U . . .
H320 H 0.348235 0.120808 0.269945 0.020 Uiso 1 1 calc R . . . .
C321 C 0.3567(5) 0.50521(19) 0.44980(12) 0.0180(7) Uani 1 1 d . U . . .
H32C H 0.418933 0.511768 0.424581 0.027 Uiso 1 1 calc GR . . . .
H32D H 0.374979 0.548720 0.472025 0.027 Uiso 1 1 calc GR . . . .
H32E H 0.248782 0.501510 0.441437 0.027 Uiso 1 1 calc GR . . . .
C322 C 0.4185(4) 0.3122(2) 0.52755(12) 0.0196(8) Uani 1 1 d . U . . .
H32I H 0.335769 0.346839 0.525255 0.029 Uiso 1 1 calc GR . . . .
H32J H 0.471915 0.325981 0.555191 0.029 Uiso 1 1 calc GR . . . .
H32K H 0.376193 0.260283 0.525804 0.029 Uiso 1 1 calc GR . . . .
C323 C 0.6861(4) 0.1877(2) 0.44325(12) 0.0152(7) Uani 1 1 d . U . . .
H32F H 0.726414 0.179180 0.413974 0.023 Uiso 1 1 calc GR . . . .
H32G H 0.725134 0.149986 0.460171 0.023 Uiso 1 1 calc GR . . . .
H32H H 0.718389 0.238524 0.456815 0.023 Uiso 1 1 calc GR . . . .
C324 C 0.3941(4) 0.02410(17) 0.33855(10) 0.0089(6) Uani 1 1 d . U . . .
H32A H 0.500961 0.032993 0.330072 0.011 Uiso 1 1 calc R . . . .
H32B H 0.341267 -0.006894 0.313931 0.011 Uiso 1 1 calc R . . . .
C325 C 0.3933(4) -0.02055(18) 0.37650(11) 0.0101(6) Uani 1 1 d . U . . .
C326 C 0.3650(5) 0.0127(2) 0.41809(12) 0.0205(8) Uani 1 1 d . U . . .
H326 H 0.342721 0.064715 0.423365 0.025 Uiso 1 1 calc R . . . .
C327 C 0.3692(6) -0.0303(2) 0.45215(13) 0.0299(10) Uani 1 1 d . U . . .
H327 H 0.351561 -0.006876 0.480620 0.036 Uiso 1 1 calc R . . . .
C328 C 0.3989(6) -0.1069(2) 0.44513(14) 0.0278(9) Uani 1 1 d . U . . .
H328 H 0.401186 -0.135843 0.468511 0.033 Uiso 1 1 calc R . . . .
C329 C 0.4251(5) -0.1404(2) 0.40341(14) 0.0212(8) Uani 1 1 d . U . . .
H329 H 0.444376 -0.192784 0.398117 0.025 Uiso 1 1 calc R . . . .
C330 C 0.4233(4) -0.09774(19) 0.36934(12) 0.0146(7) Uani 1 1 d . U . . .
H330 H 0.442496 -0.121100 0.340954 0.018 Uiso 1 1 calc R . . . .
O401 O 0.7035(3) 0.45647(17) 0.66013(10) 0.0220(6) Uani 1 1 d . U . . .
O402 O 0.5609(3) 0.34865(15) 0.65086(8) 0.0150(5) Uani 1 1 d . U . . .
O403 O 0.1017(3) 0.06244(13) 0.53473(8) 0.0129(5) Uani 1 1 d . U . . .
O404 O -0.0294(3) 0.18198(13) 0.50825(7) 0.0096(4) Uani 1 1 d . U . . .
O405 O -0.0325(3) 0.31805(13) 0.56041(7) 0.0085(4) Uani 1 1 d . U . . .
N401 N 0.1670(3) 0.40339(15) 0.65371(9) 0.0084(5) Uani 1 1 d . U . . .
C401 C 0.4238(4) 0.5450(2) 0.66819(14) 0.0197(8) Uani 1 1 d . U . . .
H40A H 0.380046 0.562061 0.642424 0.030 Uiso 1 1 calc GR . . . .
H40B H 0.527013 0.567353 0.673257 0.030 Uiso 1 1 calc GR . . . .
H40C H 0.360341 0.560976 0.693116 0.030 Uiso 1 1 calc GR . . . .
C402 C 0.4299(4) 0.4599(2) 0.66166(11) 0.0119(6) Uani 1 1 d . U . . .
C403 C 0.5766(4) 0.4263(2) 0.65824(12) 0.0152(7) Uani 1 1 d . U . . .
C404 C 0.4000(4) 0.32783(19) 0.64845(11) 0.0104(6) Uani 1 1 d . U . . .
H404 H 0.375027 0.302674 0.618667 0.012 Uiso 1 1 calc R . . . .
C405 C 0.3211(4) 0.40223(19) 0.65562(10) 0.0087(6) Uani 1 1 d . U . . .
C406 C 0.3658(4) 0.27260(19) 0.67957(10) 0.0114(6) Uani 1 1 d . U . . .
H406 H 0.417641 0.278735 0.706581 0.014 Uiso 1 1 calc R . . . .
C407 C 0.2650(4) 0.21537(19) 0.67047(11) 0.0112(6) Uani 1 1 d . U . . .
H407 H 0.249796 0.179997 0.690383 0.013 Uiso 1 1 calc R . . . .
C408 C 0.1762(4) 0.20586(18) 0.62978(10) 0.0088(6) Uani 1 1 d . U . . .
C409 C 0.1766(4) 0.13613(18) 0.60347(10) 0.0097(6) Uani 1 1 d . U . . .
H409 H 0.224539 0.094635 0.613306 0.012 Uiso 1 1 calc R . . . .
C410 C 0.1072(4) 0.12733(18) 0.56297(10) 0.0094(6) Uani 1 1 d . U . . .
C411 C 0.0402(4) 0.18973(17) 0.54829(10) 0.0076(6) Uani 1 1 d . U . . .
C412 C 0.0359(3) 0.25794(17) 0.57528(10) 0.0073(6) Uani 1 1 d . U . . .
C413 C 0.0994(4) 0.26748(18) 0.61689(10) 0.0079(6) Uani 1 1 d . U . . .
C414 C 0.0593(3) 0.33685(17) 0.64813(10) 0.0060(5) Uani 1 1 d . U . . .
H414 H -0.033525 0.355679 0.634994 0.007 Uiso 1 1 calc R . . . .
C415 C 0.0034(4) 0.31375(18) 0.69098(10) 0.0087(6) Uani 1 1 d . U . . .
C416 C 0.0653(4) 0.3449(2) 0.73069(11) 0.0127(6) Uani 1 1 d . U . . .
H416 H 0.143206 0.383604 0.732055 0.015 Uiso 1 1 calc R . . . .
C417 C 0.0130(4) 0.3195(2) 0.76863(11) 0.0161(7) Uani 1 1 d . U . . .
H417 H 0.056102 0.340970 0.795564 0.019 Uiso 1 1 calc R . . . .
C418 C -0.0998(4) 0.2638(2) 0.76740(12) 0.0188(7) Uani 1 1 d . U . . .
H418 H -0.132889 0.245922 0.793205 0.023 Uiso 1 1 calc R . . . .
C419 C -0.1654(4) 0.2338(2) 0.72782(12) 0.0174(7) Uani 1 1 d . U . . .
H419 H -0.245129 0.196088 0.726723 0.021 Uiso 1 1 calc R . . . .
C420 C -0.1149(4) 0.2589(2) 0.69012(12) 0.0146(7) Uani 1 1 d . U . . .
H420 H -0.161106 0.238591 0.663393 0.017 Uiso 1 1 calc R . . . .
C421 C 0.1425(5) -0.0049(2) 0.55126(12) 0.0196(8) Uani 1 1 d . U . . .
H42F H 0.128987 -0.048185 0.528634 0.029 Uiso 1 1 calc GR . . . .
H42G H 0.077379 -0.012874 0.575693 0.029 Uiso 1 1 calc GR . . . .
H42H H 0.249281 -0.000043 0.560804 0.029 Uiso 1 1 calc GR . . . .
C422 C 0.0748(4) 0.1894(2) 0.47388(12) 0.0208(8) Uani 1 1 d . U . . .
H42I H 0.021456 0.176484 0.446175 0.031 Uiso 1 1 calc GR . . . .
H42J H 0.158538 0.155189 0.475644 0.031 Uiso 1 1 calc GR . . . .
H42K H 0.115769 0.241702 0.476321 0.031 Uiso 1 1 calc GR . . . .
C423 C -0.1963(4) 0.3107(2) 0.55869(12) 0.0142(7) Uani 1 1 d . U . . .
H42C H -0.236158 0.348776 0.542141 0.021 Uiso 1 1 calc GR . . . .
H42D H -0.236451 0.318374 0.588009 0.021 Uiso 1 1 calc GR . . . .
H42E H -0.227797 0.260058 0.544762 0.021 Uiso 1 1 calc GR . . . .
C424 C 0.0919(4) 0.47594(18) 0.66097(11) 0.0098(6) Uani 1 1 d . U . . .
H42A H 0.140848 0.507370 0.686079 0.012 Uiso 1 1 calc R . . . .
H42B H -0.015957 0.466263 0.668273 0.012 Uiso 1 1 calc R . . . .
C425 C 0.0971(4) 0.52027(18) 0.62281(11) 0.0102(6) Uani 1 1 d . U . . .
C426 C 0.1246(5) 0.4866(2) 0.58150(12) 0.0178(7) Uani 1 1 d . U . . .
H426 H 0.141746 0.433996 0.576410 0.021 Uiso 1 1 calc R . . . .
C427 C 0.1275(6) 0.5288(2) 0.54739(13) 0.0272(9) Uani 1 1 d . U . . .
H427 H 0.145341 0.504694 0.519086 0.033 Uiso 1 1 calc R . . . .
C428 C 0.1046(6) 0.6059(2) 0.55409(15) 0.0287(9) Uani 1 1 d . U . . .
H428 H 0.107560 0.634691 0.530628 0.034 Uiso 1 1 calc R . . . .
C429 C 0.0774(5) 0.6404(2) 0.59551(14) 0.0229(8) Uani 1 1 d . U . . .
H429 H 0.060887 0.693081 0.600520 0.027 Uiso 1 1 calc R . . . .
C430 C 0.0742(4) 0.59791(19) 0.62971(12) 0.0140(7) Uani 1 1 d . U . . .
H430 H 0.056331 0.621933 0.658033 0.017 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
O101 C103 1.210(4) . ?
O102 C103 1.381(4) . ?
O102 C104 1.435(4) . ?
O103 C110 1.362(4) . ?
O103 C121 1.430(5) . ?
O104 C111 1.379(4) . ?
O104 C122 1.417(5) . ?
O105 C112 1.381(4) . ?
O105 C123 1.426(5) . ?
N101 C105 1.354(4) . ?
N101 C114 1.487(4) . ?
N101 C124 1.473(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.498(5) . ?
C102 C103 1.447(5) . ?
C102 C105 1.366(5) . ?
C104 H104 1.0000 . ?
C104 C105 1.521(4) . ?
C104 C106 1.509(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.327(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.477(5) . ?
C108 C109 1.409(5) . ?
C108 C113 1.408(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.377(5) . ?
C110 C111 1.401(5) . ?
C111 C112 1.379(5) . ?
C112 C113 1.413(5) . ?
C113 C114 1.519(4) . ?
C114 H114 1.0000 . ?
C114 C115 1.541(4) . ?
C115 C116 1.398(5) . ?
C115 C120 1.387(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.373(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.394(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.387(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.392(5) . ?
C120 H120 0.9500 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 H12B 0.9900 . ?
C124 H12A 0.9900 . ?
C124 C125 1.514(5) . ?
C125 C126 1.402(5) . ?
C125 C130 1.389(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.391(5) . ?
C127 H127 0.9500 . ?
C127 C128 1.379(6) . ?
C128 H128 0.9500 . ?
C128 C129 1.388(5) . ?
C129 H129 0.9500 . ?
C129 C130 1.387(5) . ?
C130 H130 0.9500 . ?
O201 C203 1.207(4) . ?
O202 C203 1.386(4) . ?
O202 C204 1.431(4) . ?
O203 C210 1.373(4) . ?
O203 C221 1.433(4) . ?
O204 C211 1.380(4) . ?
O204 C222 1.425(5) . ?
O205 C212 1.379(4) . ?
O205 C223 1.442(5) . ?
N201 C205 1.359(4) . ?
N201 C214 1.490(4) . ?
N201 C224 1.459(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.509(5) . ?
C202 C203 1.444(5) . ?
C202 C205 1.367(5) . ?
C204 H204 1.0000 . ?
C204 C205 1.522(4) . ?
C204 C206 1.498(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.328(5) . ?
C207 H207 0.9500 . ?
C207 C208 1.477(4) . ?
C208 C209 1.402(4) . ?
C208 C213 1.412(4) . ?
C209 H209 0.9500 . ?
C209 C210 1.377(4) . ?
C210 C211 1.407(5) . ?
C211 C212 1.390(5) . ?
C212 C213 1.413(4) . ?
C213 C214 1.523(4) . ?
C214 H214 1.0000 . ?
C214 C215 1.526(4) . ?
C215 C216 1.406(5) . ?
C215 C220 1.400(4) . ?
C216 H216 0.9500 . ?
C216 C217 1.381(5) . ?
C217 H217 0.9500 . ?
C217 C218 1.402(5) . ?
C218 H218 0.9500 . ?
C218 C219 1.385(5) . ?
C219 H219 0.9500 . ?
C219 C220 1.373(5) . ?
C220 H220 0.9500 . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C222 H22I 0.9800 . ?
C222 H22J 0.9800 . ?
C222 H22K 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C224 H22A 0.9900 . ?
C224 H22B 0.9900 . ?
C224 C225 1.520(4) . ?
C225 C226 1.394(5) . ?
C225 C230 1.393(5) . ?
C226 H226 0.9500 . ?
C226 C227 1.388(5) . ?
C227 H227 0.9500 . ?
C227 C228 1.389(6) . ?
C228 H228 0.9500 . ?
C228 C229 1.402(6) . ?
C229 H229 0.9500 . ?
C229 C230 1.384(5) . ?
C230 H230 0.9500 . ?
O301 C303 1.214(4) . ?
O302 C303 1.370(4) . ?
O302 C304 1.442(4) . ?
O303 C310 1.360(4) . ?
O303 C321 1.425(4) . ?
O304 C311 1.385(4) . ?
O304 C322 1.420(4) . ?
O305 C312 1.377(4) . ?
O305 C323 1.437(4) . ?
N301 C305 1.355(4) . ?
N301 C314 1.480(4) . ?
N301 C324 1.463(4) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.501(5) . ?
C302 C303 1.454(5) . ?
C302 C305 1.371(4) . ?
C304 H304 1.0000 . ?
C304 C305 1.513(4) . ?
C304 C306 1.505(5) . ?
C306 H306 0.9500 . ?
C306 C307 1.325(5) . ?
C307 H307 0.9500 . ?
C307 C308 1.477(4) . ?
C308 C309 1.395(4) . ?
C308 C313 1.410(4) . ?
C309 H309 0.9500 . ?
C309 C310 1.391(4) . ?
C310 C311 1.401(4) . ?
C311 C312 1.392(4) . ?
C312 C313 1.405(4) . ?
C313 C314 1.530(4) . ?
C314 H314 1.0000 . ?
C314 C315 1.531(4) . ?
C315 C316 1.391(4) . ?
C315 C320 1.391(5) . ?
C316 H316 0.9500 . ?
C316 C317 1.385(5) . ?
C317 H317 0.9500 . ?
C317 C318 1.384(6) . ?
C318 H318 0.9500 . ?
C318 C319 1.380(6) . ?
C319 H319 0.9500 . ?
C319 C320 1.397(5) . ?
C320 H320 0.9500 . ?
C321 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C322 H32I 0.9800 . ?
C322 H32J 0.9800 . ?
C322 H32K 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C324 H32A 0.9900 . ?
C324 H32B 0.9900 . ?
C324 C325 1.515(5) . ?
C325 C326 1.386(5) . ?
C325 C330 1.402(5) . ?
C326 H326 0.9500 . ?
C326 C327 1.394(5) . ?
C327 H327 0.9500 . ?
C327 C328 1.391(6) . ?
C328 H328 0.9500 . ?
C328 C329 1.388(6) . ?
C329 H329 0.9500 . ?
C329 C330 1.390(5) . ?
C330 H330 0.9500 . ?
O401 C403 1.217(4) . ?
O402 C403 1.376(5) . ?
O402 C404 1.447(4) . ?
O403 C410 1.361(4) . ?
O403 C421 1.427(4) . ?
O404 C411 1.380(4) . ?
O404 C422 1.433(4) . ?
O405 C412 1.380(4) . ?
O405 C423 1.441(4) . ?
N401 C405 1.356(4) . ?
N401 C414 1.481(4) . ?
N401 C424 1.468(4) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C401 C402 1.509(5) . ?
C402 C403 1.441(5) . ?
C402 C405 1.371(5) . ?
C404 H404 1.0000 . ?
C404 C405 1.512(4) . ?
C404 C406 1.498(5) . ?
C406 H406 0.9500 . ?
C406 C407 1.326(5) . ?
C407 H407 0.9500 . ?
C407 C408 1.478(4) . ?
C408 C409 1.400(4) . ?
C408 C413 1.413(4) . ?
C409 H409 0.9500 . ?
C409 C410 1.392(4) . ?
C410 C411 1.407(4) . ?
C411 C412 1.390(4) . ?
C412 C413 1.402(4) . ?
C413 C414 1.528(4) . ?
C414 H414 1.0000 . ?
C414 C415 1.532(4) . ?
C415 C416 1.392(5) . ?
C415 C420 1.398(5) . ?
C416 H416 0.9500 . ?
C416 C417 1.400(5) . ?
C417 H417 0.9500 . ?
C417 C418 1.372(5) . ?
C418 H418 0.9500 . ?
C418 C419 1.396(5) . ?
C419 H419 0.9500 . ?
C419 C420 1.386(5) . ?
C420 H420 0.9500 . ?
C421 H42F 0.9800 . ?
C421 H42G 0.9800 . ?
C421 H42H 0.9800 . ?
C422 H42I 0.9800 . ?
C422 H42J 0.9800 . ?
C422 H42K 0.9800 . ?
C423 H42C 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C424 H42A 0.9900 . ?
C424 H42B 0.9900 . ?
C424 C425 1.517(5) . ?
C425 C426 1.380(5) . ?
C425 C430 1.396(5) . ?
C426 H426 0.9500 . ?
C426 C427 1.385(6) . ?
C427 H427 0.9500 . ?
C427 C428 1.386(6) . ?
C428 H428 0.9500 . ?
C428 C429 1.387(6) . ?
C429 H429 0.9500 . ?
C429 C430 1.390(5) . ?
C430 H430 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
C103 O102 C104 108.9(2) . . ?
C110 O103 C121 116.9(3) . . ?
C111 O104 C122 114.1(3) . . ?
C112 O105 C123 115.6(3) . . ?
C105 N101 C114 128.2(3) . . ?
C105 N101 C124 119.6(3) . . ?
C124 N101 C114 112.0(3) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C103 C102 C101 117.6(3) . . ?
C105 C102 C101 134.3(3) . . ?
C105 C102 C103 107.9(3) . . ?
O101 C103 O102 119.5(3) . . ?
O101 C103 C102 130.4(3) . . ?
O102 C103 C102 110.1(3) . . ?
O102 C104 H104 109.7 . . ?
O102 C104 C105 104.8(3) . . ?
O102 C104 C106 109.3(3) . . ?
C105 C104 H104 109.7 . . ?
C106 C104 H104 109.7 . . ?
C106 C104 C105 113.6(3) . . ?
N101 C105 C102 132.1(3) . . ?
N101 C105 C104 119.6(3) . . ?
C102 C105 C104 108.4(3) . . ?
C104 C106 H106 119.0 . . ?
C107 C106 C104 122.0(3) . . ?
C107 C106 H106 119.0 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.3(3) . . ?
C108 C107 H107 119.9 . . ?
C109 C108 C107 119.6(3) . . ?
C113 C108 C107 119.3(3) . . ?
C113 C108 C109 120.9(3) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 C108 120.3(3) . . ?
C110 C109 H109 119.9 . . ?
O103 C110 C109 124.7(3) . . ?
O103 C110 C111 115.6(3) . . ?
C109 C110 C111 119.7(3) . . ?
O104 C111 C110 119.6(3) . . ?
C112 C111 O104 120.1(3) . . ?
C112 C111 C110 120.2(3) . . ?
O105 C112 C113 118.0(3) . . ?
C111 C112 O105 120.2(3) . . ?
C111 C112 C113 121.7(3) . . ?
C108 C113 C112 117.2(3) . . ?
C108 C113 C114 122.8(3) . . ?
C112 C113 C114 119.0(3) . . ?
N101 C114 C113 119.9(3) . . ?
N101 C114 H114 104.1 . . ?
N101 C114 C115 112.5(3) . . ?
C113 C114 H114 104.1 . . ?
C113 C114 C115 110.3(3) . . ?
C115 C114 H114 104.1 . . ?
C116 C115 C114 116.8(3) . . ?
C120 C115 C114 123.8(3) . . ?
C120 C115 C116 119.3(3) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120.4(3) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 119.8 . . ?
C116 C117 C118 120.5(3) . . ?
C118 C117 H117 119.8 . . ?
C117 C118 H118 120.3 . . ?
C119 C118 C117 119.3(3) . . ?
C119 C118 H118 120.3 . . ?
C118 C119 H119 119.8 . . ?
C118 C119 C120 120.3(3) . . ?
C120 C119 H119 119.8 . . ?
C115 C120 C119 120.1(3) . . ?
C115 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
O103 C121 H12C 109.5 . . ?
O103 C121 H12D 109.5 . . ?
O103 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
O104 C122 H12I 109.5 . . ?
O104 C122 H12J 109.5 . . ?
O104 C122 H12K 109.5 . . ?
H12I C122 H12J 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
O105 C123 H12F 109.5 . . ?
O105 C123 H12G 109.5 . . ?
O105 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
N101 C124 H12B 108.6 . . ?
N101 C124 H12A 108.6 . . ?
N101 C124 C125 114.6(3) . . ?
H12B C124 H12A 107.6 . . ?
C125 C124 H12B 108.6 . . ?
C125 C124 H12A 108.6 . . ?
C126 C125 C124 119.0(3) . . ?
C130 C125 C124 122.5(3) . . ?
C130 C125 C126 118.5(3) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 C125 120.3(3) . . ?
C127 C126 H126 119.9 . . ?
C126 C127 H127 119.9 . . ?
C128 C127 C126 120.2(4) . . ?
C128 C127 H127 119.9 . . ?
C127 C128 H128 119.9 . . ?
C127 C128 C129 120.2(3) . . ?
C129 C128 H128 119.9 . . ?
C128 C129 H129 120.3 . . ?
C130 C129 C128 119.5(4) . . ?
C130 C129 H129 120.3 . . ?
C125 C130 H130 119.3 . . ?
C129 C130 C125 121.3(3) . . ?
C129 C130 H130 119.3 . . ?
C203 O202 C204 109.1(2) . . ?
C210 O203 C221 116.6(3) . . ?
C211 O204 C222 115.0(3) . . ?
C212 O205 C223 114.3(3) . . ?
C205 N201 C214 128.1(3) . . ?
C205 N201 C224 118.2(3) . . ?
C224 N201 C214 113.5(3) . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
C203 C202 C201 117.5(3) . . ?
C205 C202 C201 134.3(3) . . ?
C205 C202 C203 108.1(3) . . ?
O201 C203 O202 119.2(3) . . ?
O201 C203 C202 130.9(3) . . ?
O202 C203 C202 109.9(3) . . ?
O202 C204 H204 109.8 . . ?
O202 C204 C205 104.7(2) . . ?
O202 C204 C206 109.5(3) . . ?
C205 C204 H204 109.8 . . ?
C206 C204 H204 109.8 . . ?
C206 C204 C205 113.1(3) . . ?
N201 C205 C202 131.3(3) . . ?
N201 C205 C204 120.4(3) . . ?
C202 C205 C204 108.3(3) . . ?
C204 C206 H206 119.2 . . ?
C207 C206 C204 121.6(3) . . ?
C207 C206 H206 119.2 . . ?
C206 C207 H207 119.8 . . ?
C206 C207 C208 120.5(3) . . ?
C208 C207 H207 119.8 . . ?
C209 C208 C207 119.6(3) . . ?
C209 C208 C213 120.6(3) . . ?
C213 C208 C207 119.8(3) . . ?
C208 C209 H209 119.5 . . ?
C210 C209 C208 121.0(3) . . ?
C210 C209 H209 119.5 . . ?
O203 C210 C209 124.5(3) . . ?
O203 C210 C211 116.0(3) . . ?
C209 C210 C211 119.5(3) . . ?
O204 C211 C210 117.1(3) . . ?
O204 C211 C212 122.9(3) . . ?
C212 C211 C210 120.0(3) . . ?
O205 C212 C211 120.1(3) . . ?
O205 C212 C213 118.5(3) . . ?
C211 C212 C213 121.4(3) . . ?
C208 C213 C212 117.6(3) . . ?
C208 C213 C214 123.0(3) . . ?
C212 C213 C214 118.3(3) . . ?
N201 C214 C213 119.6(3) . . ?
N201 C214 H214 104.1 . . ?
N201 C214 C215 113.0(3) . . ?
C213 C214 H214 104.1 . . ?
C213 C214 C215 110.2(3) . . ?
C215 C214 H214 104.1 . . ?
C216 C215 C214 117.8(3) . . ?
C220 C215 C214 123.6(3) . . ?
C220 C215 C216 118.6(3) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 C215 120.2(3) . . ?
C217 C216 H216 119.9 . . ?
C216 C217 H217 119.8 . . ?
C216 C217 C218 120.5(3) . . ?
C218 C217 H217 119.8 . . ?
C217 C218 H218 120.5 . . ?
C219 C218 C217 119.0(3) . . ?
C219 C218 H218 120.5 . . ?
C218 C219 H219 119.5 . . ?
C220 C219 C218 120.9(3) . . ?
C220 C219 H219 119.5 . . ?
C215 C220 H220 119.6 . . ?
C219 C220 C215 120.8(3) . . ?
C219 C220 H220 119.6 . . ?
O203 C221 H22C 109.5 . . ?
O203 C221 H22D 109.5 . . ?
O203 C221 H22E 109.5 . . ?
H22C C221 H22D 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
O204 C222 H22I 109.5 . . ?
O204 C222 H22J 109.5 . . ?
O204 C222 H22K 109.5 . . ?
H22I C222 H22J 109.5 . . ?
H22I C222 H22K 109.5 . . ?
H22J C222 H22K 109.5 . . ?
O205 C223 H22F 109.5 . . ?
O205 C223 H22G 109.5 . . ?
O205 C223 H22H 109.5 . . ?
H22F C223 H22G 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
N201 C224 H22A 108.6 . . ?
N201 C224 H22B 108.6 . . ?
N201 C224 C225 114.8(3) . . ?
H22A C224 H22B 107.5 . . ?
C225 C224 H22A 108.6 . . ?
C225 C224 H22B 108.6 . . ?
C226 C225 C224 122.6(3) . . ?
C230 C225 C224 118.5(3) . . ?
C230 C225 C226 118.8(3) . . ?
C225 C226 H226 119.9 . . ?
C227 C226 C225 120.2(3) . . ?
C227 C226 H226 119.9 . . ?
C226 C227 H227 119.4 . . ?
C226 C227 C228 121.1(4) . . ?
C228 C227 H227 119.4 . . ?
C227 C228 H228 120.7 . . ?
C227 C228 C229 118.6(3) . . ?
C229 C228 H228 120.7 . . ?
C228 C229 H229 119.9 . . ?
C230 C229 C228 120.2(4) . . ?
C230 C229 H229 119.9 . . ?
C225 C230 H230 119.5 . . ?
C229 C230 C225 121.0(3) . . ?
C229 C230 H230 119.5 . . ?
C303 O302 C304 108.7(2) . . ?
C310 O303 C321 117.0(3) . . ?
C311 O304 C322 113.4(3) . . ?
C312 O305 C323 113.6(3) . . ?
C305 N301 C314 127.0(3) . . ?
C305 N301 C324 119.2(3) . . ?
C324 N301 C314 113.6(2) . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
C303 C302 C301 118.2(3) . . ?
C305 C302 C301 134.4(3) . . ?
C305 C302 C303 107.4(3) . . ?
O301 C303 O302 119.9(3) . . ?
O301 C303 C302 129.6(3) . . ?
O302 C303 C302 110.5(3) . . ?
O302 C304 H304 108.9 . . ?
O302 C304 C305 104.9(3) . . ?
O302 C304 C306 109.2(3) . . ?
C305 C304 H304 108.9 . . ?
C306 C304 H304 108.9 . . ?
C306 C304 C305 115.7(3) . . ?
N301 C305 C302 131.4(3) . . ?
N301 C305 C304 120.0(3) . . ?
C302 C305 C304 108.5(3) . . ?
C304 C306 H306 119.0 . . ?
C307 C306 C304 122.0(3) . . ?
C307 C306 H306 119.0 . . ?
C306 C307 H307 119.5 . . ?
C306 C307 C308 121.1(3) . . ?
C308 C307 H307 119.5 . . ?
C309 C308 C307 118.9(3) . . ?
C309 C308 C313 121.2(3) . . ?
C313 C308 C307 119.9(3) . . ?
C308 C309 H309 119.9 . . ?
C310 C309 C308 120.3(3) . . ?
C310 C309 H309 119.9 . . ?
O303 C310 C309 124.9(3) . . ?
O303 C310 C311 115.8(3) . . ?
C309 C310 C311 119.3(3) . . ?
O304 C311 C310 119.9(3) . . ?
O304 C311 C312 119.8(3) . . ?
C312 C311 C310 120.2(3) . . ?
O305 C312 C311 118.8(3) . . ?
O305 C312 C313 120.0(3) . . ?
C311 C312 C313 121.2(3) . . ?
C308 C313 C314 123.4(3) . . ?
C312 C313 C308 117.6(3) . . ?
C312 C313 C314 118.0(3) . . ?
N301 C314 C313 119.5(3) . . ?
N301 C314 H314 104.1 . . ?
N301 C314 C315 112.8(2) . . ?
C313 C314 H314 104.1 . . ?
C313 C314 C315 110.4(2) . . ?
C315 C314 H314 104.1 . . ?
C316 C315 C314 119.0(3) . . ?
C320 C315 C314 122.0(3) . . ?
C320 C315 C316 119.1(3) . . ?
C315 C316 H316 119.8 . . ?
C317 C316 C315 120.5(3) . . ?
C317 C316 H316 119.8 . . ?
C316 C317 H317 119.9 . . ?
C318 C317 C316 120.3(4) . . ?
C318 C317 H317 119.9 . . ?
C317 C318 H318 120.1 . . ?
C319 C318 C317 119.8(4) . . ?
C319 C318 H318 120.1 . . ?
C318 C319 H319 119.9 . . ?
C318 C319 C320 120.2(4) . . ?
C320 C319 H319 119.9 . . ?
C315 C320 C319 120.1(3) . . ?
C315 C320 H320 119.9 . . ?
C319 C320 H320 119.9 . . ?
O303 C321 H32C 109.5 . . ?
O303 C321 H32D 109.5 . . ?
O303 C321 H32E 109.5 . . ?
H32C C321 H32D 109.5 . . ?
H32C C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
O304 C322 H32I 109.5 . . ?
O304 C322 H32J 109.5 . . ?
O304 C322 H32K 109.5 . . ?
H32I C322 H32J 109.5 . . ?
H32I C322 H32K 109.5 . . ?
H32J C322 H32K 109.5 . . ?
O305 C323 H32F 109.5 . . ?
O305 C323 H32G 109.5 . . ?
O305 C323 H32H 109.5 . . ?
H32F C323 H32G 109.5 . . ?
H32F C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
N301 C324 H32A 108.6 . . ?
N301 C324 H32B 108.6 . . ?
N301 C324 C325 114.7(3) . . ?
H32A C324 H32B 107.6 . . ?
C325 C324 H32A 108.6 . . ?
C325 C324 H32B 108.6 . . ?
C326 C325 C324 122.1(3) . . ?
C326 C325 C330 119.0(3) . . ?
C330 C325 C324 118.9(3) . . ?
C325 C326 H326 120.0 . . ?
C325 C326 C327 120.0(4) . . ?
C327 C326 H326 120.0 . . ?
C326 C327 H327 119.5 . . ?
C328 C327 C326 121.1(4) . . ?
C328 C327 H327 119.5 . . ?
C327 C328 H328 120.5 . . ?
C329 C328 C327 118.9(4) . . ?
C329 C328 H328 120.5 . . ?
C328 C329 H329 119.8 . . ?
C328 C329 C330 120.4(4) . . ?
C330 C329 H329 119.8 . . ?
C325 C330 H330 119.7 . . ?
C329 C330 C325 120.5(3) . . ?
C329 C330 H330 119.7 . . ?
C403 O402 C404 108.3(3) . . ?
C410 O403 C421 116.7(3) . . ?
C411 O404 C422 113.4(3) . . ?
C412 O405 C423 113.8(3) . . ?
C405 N401 C414 126.6(3) . . ?
C405 N401 C424 119.7(3) . . ?
C424 N401 C414 113.5(2) . . ?
H40A C401 H40B 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C402 C401 H40A 109.5 . . ?
C402 C401 H40B 109.5 . . ?
C402 C401 H40C 109.5 . . ?
C403 C402 C401 118.6(3) . . ?
C405 C402 C401 133.7(3) . . ?
C405 C402 C403 107.5(3) . . ?
O401 C403 O402 119.4(3) . . ?
O401 C403 C402 129.7(4) . . ?
O402 C403 C402 110.9(3) . . ?
O402 C404 H404 108.6 . . ?
O402 C404 C405 104.8(3) . . ?
O402 C404 C406 109.0(3) . . ?
C405 C404 H404 108.6 . . ?
C406 C404 H404 108.6 . . ?
C406 C404 C405 117.0(3) . . ?
N401 C405 C402 131.1(3) . . ?
N401 C405 C404 120.3(3) . . ?
C402 C405 C404 108.6(3) . . ?
C404 C406 H406 119.1 . . ?
C407 C406 C404 121.8(3) . . ?
C407 C406 H406 119.1 . . ?
C406 C407 H407 119.5 . . ?
C406 C407 C408 120.9(3) . . ?
C408 C407 H407 119.5 . . ?
C409 C408 C407 118.6(3) . . ?
C409 C408 C413 121.1(3) . . ?
C413 C408 C407 120.2(3) . . ?
C408 C409 H409 119.9 . . ?
C410 C409 C408 120.3(3) . . ?
C410 C409 H409 119.9 . . ?
O403 C410 C409 125.2(3) . . ?
O403 C410 C411 115.4(3) . . ?
C409 C410 C411 119.3(3) . . ?
O404 C411 C410 120.1(3) . . ?
O404 C411 C412 120.0(3) . . ?
C412 C411 C410 119.8(3) . . ?
O405 C412 C411 118.8(3) . . ?
O405 C412 C413 119.2(3) . . ?
C411 C412 C413 122.0(3) . . ?
C408 C413 C414 123.1(3) . . ?
C412 C413 C408 117.2(3) . . ?
C412 C413 C414 118.8(3) . . ?
N401 C414 C413 118.9(3) . . ?
N401 C414 H414 104.1 . . ?
N401 C414 C415 113.0(2) . . ?
C413 C414 H414 104.1 . . ?
C413 C414 C415 110.9(3) . . ?
C415 C414 H414 104.1 . . ?
C416 C415 C414 123.0(3) . . ?
C416 C415 C420 118.6(3) . . ?
C420 C415 C414 118.5(3) . . ?
C415 C416 H416 119.9 . . ?
C415 C416 C417 120.2(3) . . ?
C417 C416 H416 119.9 . . ?
C416 C417 H417 119.6 . . ?
C418 C417 C416 120.8(3) . . ?
C418 C417 H417 119.6 . . ?
C417 C418 H418 120.4 . . ?
C417 C418 C419 119.3(3) . . ?
C419 C418 H418 120.4 . . ?
C418 C419 H419 119.9 . . ?
C420 C419 C418 120.3(3) . . ?
C420 C419 H419 119.9 . . ?
C415 C420 H420 119.6 . . ?
C419 C420 C415 120.8(3) . . ?
C419 C420 H420 119.6 . . ?
O403 C421 H42F 109.5 . . ?
O403 C421 H42G 109.5 . . ?
O403 C421 H42H 109.5 . . ?
H42F C421 H42G 109.5 . . ?
H42F C421 H42H 109.5 . . ?
H42G C421 H42H 109.5 . . ?
O404 C422 H42I 109.5 . . ?
O404 C422 H42J 109.5 . . ?
O404 C422 H42K 109.5 . . ?
H42I C422 H42J 109.5 . . ?
H42I C422 H42K 109.5 . . ?
H42J C422 H42K 109.5 . . ?
O405 C423 H42C 109.5 . . ?
O405 C423 H42D 109.5 . . ?
O405 C423 H42E 109.5 . . ?
H42C C423 H42D 109.5 . . ?
H42C C423 H42E 109.5 . . ?
H42D C423 H42E 109.5 . . ?
N401 C424 H42A 108.7 . . ?
N401 C424 H42B 108.7 . . ?
N401 C424 C425 114.2(3) . . ?
H42A C424 H42B 107.6 . . ?
C425 C424 H42A 108.7 . . ?
C425 C424 H42B 108.7 . . ?
C426 C425 C424 122.3(3) . . ?
C426 C425 C430 118.8(3) . . ?
C430 C425 C424 119.0(3) . . ?
C425 C426 H426 119.7 . . ?
C425 C426 C427 120.7(3) . . ?
C427 C426 H426 119.7 . . ?
C426 C427 H427 119.6 . . ?
C426 C427 C428 120.7(4) . . ?
C428 C427 H427 119.6 . . ?
C427 C428 H428 120.4 . . ?
C427 C428 C429 119.1(4) . . ?
C429 C428 H428 120.4 . . ?
C428 C429 H429 119.9 . . ?
C428 C429 C430 120.1(4) . . ?
C430 C429 H429 119.9 . . ?
C425 C430 H430 119.7 . . ?
C429 C430 C425 120.6(3) . . ?
C429 C430 H430 119.7 . . ?

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
O102 C104 C105 N101 -179.3(3) . . . . ?
O102 C104 C105 C102 0.8(4) . . . . ?
O102 C104 C106 C107 -144.4(3) . . . . ?
O103 C110 C111 O104 -3.6(5) . . . . ?
O103 C110 C111 C112 179.8(3) . . . . ?
O104 C111 C112 O105 8.1(5) . . . . ?
O104 C111 C112 C113 -176.2(3) . . . . ?
O105 C112 C113 C108 176.5(3) . . . . ?
O105 C112 C113 C114 7.4(4) . . . . ?
N101 C114 C115 C116 166.3(3) . . . . ?
N101 C114 C115 C120 -14.7(4) . . . . ?
N101 C124 C125 C126 146.8(3) . . . . ?
N101 C124 C125 C130 -36.6(5) . . . . ?
C101 C102 C103 O101 -4.3(6) . . . . ?
C101 C102 C103 O102 176.6(3) . . . . ?
C101 C102 C105 N101 4.4(7) . . . . ?
C101 C102 C105 C104 -175.8(4) . . . . ?
C103 O102 C104 C105 -0.4(3) . . . . ?
C103 O102 C104 C106 -122.5(3) . . . . ?
C103 C102 C105 N101 179.3(3) . . . . ?
C103 C102 C105 C104 -0.9(4) . . . . ?
C104 O102 C103 O101 -179.3(3) . . . . ?
C104 O102 C103 C102 -0.1(4) . . . . ?
C104 C106 C107 C108 -1.0(5) . . . . ?
C105 N101 C114 C113 -31.5(5) . . . . ?
C105 N101 C114 C115 100.7(4) . . . . ?
C105 N101 C124 C125 94.9(4) . . . . ?
C105 C102 C103 O101 179.8(4) . . . . ?
C105 C102 C103 O102 0.7(4) . . . . ?
C105 C104 C106 C107 99.0(4) . . . . ?
C106 C104 C105 N101 -60.1(4) . . . . ?
C106 C104 C105 C102 120.1(3) . . . . ?
C106 C107 C108 C109 121.1(4) . . . . ?
C106 C107 C108 C113 -53.5(4) . . . . ?
C107 C108 C109 C110 -173.1(3) . . . . ?
C107 C108 C113 C112 172.9(3) . . . . ?
C107 C108 C113 C114 -18.4(4) . . . . ?
C108 C109 C110 O103 179.3(3) . . . . ?
C108 C109 C110 C111 -0.3(5) . . . . ?
C108 C113 C114 N101 88.7(4) . . . . ?
C108 C113 C114 C115 -44.5(4) . . . . ?
C109 C108 C113 C112 -1.6(4) . . . . ?
C109 C108 C113 C114 167.0(3) . . . . ?
C109 C110 C111 O104 176.0(3) . . . . ?
C109 C110 C111 C112 -0.6(5) . . . . ?
C110 C111 C112 O105 -175.3(3) . . . . ?
C110 C111 C112 C113 0.4(5) . . . . ?
C111 C112 C113 C108 0.8(5) . . . . ?
C111 C112 C113 C114 -168.3(3) . . . . ?
C112 C113 C114 N101 -102.9(4) . . . . ?
C112 C113 C114 C115 123.9(3) . . . . ?
C113 C108 C109 C110 1.4(5) . . . . ?
C113 C114 C115 C116 -56.8(4) . . . . ?
C113 C114 C115 C120 122.1(3) . . . . ?
C114 N101 C105 C102 178.4(3) . . . . ?
C114 N101 C105 C104 -1.3(5) . . . . ?
C114 N101 C124 C125 -89.9(3) . . . . ?
C114 C115 C116 C117 177.4(3) . . . . ?
C114 C115 C120 C119 -177.7(3) . . . . ?
C115 C116 C117 C118 0.7(5) . . . . ?
C116 C115 C120 C119 1.2(5) . . . . ?
C116 C117 C118 C119 0.4(6) . . . . ?
C117 C118 C119 C120 -0.8(6) . . . . ?
C118 C119 C120 C115 0.0(5) . . . . ?
C120 C115 C116 C117 -1.5(5) . . . . ?
C121 O103 C110 C109 -9.0(5) . . . . ?
C121 O103 C110 C111 170.5(3) . . . . ?
C122 O104 C111 C110 95.9(4) . . . . ?
C122 O104 C111 C112 -87.4(4) . . . . ?
C123 O105 C112 C111 -65.7(4) . . . . ?
C123 O105 C112 C113 118.5(4) . . . . ?
C124 N101 C105 C102 -7.3(5) . . . . ?
C124 N101 C105 C104 172.9(3) . . . . ?
C124 N101 C114 C113 153.8(3) . . . . ?
C124 N101 C114 C115 -73.9(3) . . . . ?
C124 C125 C126 C127 176.5(3) . . . . ?
C124 C125 C130 C129 -175.1(3) . . . . ?
C125 C126 C127 C128 -0.7(6) . . . . ?
C126 C125 C130 C129 1.5(5) . . . . ?
C126 C127 C128 C129 0.5(6) . . . . ?
C127 C128 C129 C130 0.7(6) . . . . ?
C128 C129 C130 C125 -1.7(6) . . . . ?
C130 C125 C126 C127 -0.3(5) . . . . ?
O202 C204 C205 N201 -179.5(3) . . . . ?
O202 C204 C205 C202 -0.4(3) . . . . ?
O202 C204 C206 C207 144.0(3) . . . . ?
O203 C210 C211 O204 -3.6(4) . . . . ?
O203 C210 C211 C212 178.8(3) . . . . ?
O204 C211 C212 O205 1.7(5) . . . . ?
O204 C211 C212 C213 -179.6(3) . . . . ?
O205 C212 C213 C208 -179.8(3) . . . . ?
O205 C212 C213 C214 -11.8(4) . . . . ?
N201 C214 C215 C216 -171.2(3) . . . . ?
N201 C214 C215 C220 8.8(4) . . . . ?
N201 C224 C225 C226 -8.5(5) . . . . ?
N201 C224 C225 C230 172.9(3) . . . . ?
C201 C202 C203 O201 2.2(5) . . . . ?
C201 C202 C203 O202 -178.1(3) . . . . ?
C201 C202 C205 N201 -3.5(6) . . . . ?
C201 C202 C205 C204 177.5(3) . . . . ?
C203 O202 C204 C205 0.1(3) . . . . ?
C203 O202 C204 C206 121.6(3) . . . . ?
C203 C202 C205 N201 179.5(3) . . . . ?
C203 C202 C205 C204 0.5(3) . . . . ?
C204 O202 C203 O201 180.0(3) . . . . ?
C204 O202 C203 C202 0.2(3) . . . . ?
C204 C206 C207 C208 3.0(5) . . . . ?
C205 N201 C214 C213 35.5(5) . . . . ?
C205 N201 C214 C215 -96.7(4) . . . . ?
C205 N201 C224 C225 -88.8(4) . . . . ?
C205 C202 C203 O201 179.8(4) . . . . ?
C205 C202 C203 O202 -0.5(4) . . . . ?
C205 C204 C206 C207 -99.7(4) . . . . ?
C206 C204 C205 N201 61.4(4) . . . . ?
C206 C204 C205 C202 -119.5(3) . . . . ?
C206 C207 C208 C209 -123.2(4) . . . . ?
C206 C207 C208 C213 54.5(4) . . . . ?
C207 C208 C209 C210 175.9(3) . . . . ?
C207 C208 C213 C212 -177.2(3) . . . . ?
C207 C208 C213 C214 15.4(5) . . . . ?
C208 C209 C210 O203 -176.7(3) . . . . ?
C208 C209 C210 C211 1.1(5) . . . . ?
C208 C213 C214 N201 -87.4(4) . . . . ?
C208 C213 C214 C215 46.0(4) . . . . ?
C209 C208 C213 C212 0.4(5) . . . . ?
C209 C208 C213 C214 -167.0(3) . . . . ?
C209 C210 C211 O204 178.4(3) . . . . ?
C209 C210 C211 C212 0.8(5) . . . . ?
C210 C211 C212 O205 179.2(3) . . . . ?
C210 C211 C212 C213 -2.1(5) . . . . ?
C211 C212 C213 C208 1.5(5) . . . . ?
C211 C212 C213 C214 169.6(3) . . . . ?
C212 C213 C214 N201 105.2(4) . . . . ?
C212 C213 C214 C215 -121.4(3) . . . . ?
C213 C208 C209 C210 -1.7(5) . . . . ?
C213 C214 C215 C216 52.1(4) . . . . ?
C213 C214 C215 C220 -127.9(3) . . . . ?
C214 N201 C205 C202 178.6(3) . . . . ?
C214 N201 C205 C204 -2.5(5) . . . . ?
C214 N201 C224 C225 96.3(3) . . . . ?
C214 C215 C216 C217 -178.7(3) . . . . ?
C214 C215 C220 C219 179.3(3) . . . . ?
C215 C216 C217 C218 -0.6(6) . . . . ?
C216 C215 C220 C219 -0.7(5) . . . . ?
C216 C217 C218 C219 -0.8(6) . . . . ?
C217 C218 C219 C220 1.5(6) . . . . ?
C218 C219 C220 C215 -0.8(6) . . . . ?
C220 C215 C216 C217 1.4(5) . . . . ?
C221 O203 C210 C209 12.7(5) . . . . ?
C221 O203 C210 C211 -165.1(3) . . . . ?
C222 O204 C211 C210 127.1(3) . . . . ?
C222 O204 C211 C212 -55.4(5) . . . . ?
C223 O205 C212 C211 -70.3(4) . . . . ?
C223 O205 C212 C213 111.0(3) . . . . ?
C224 N201 C205 C202 4.5(5) . . . . ?
C224 N201 C205 C204 -176.6(3) . . . . ?
C224 N201 C214 C213 -150.2(3) . . . . ?
C224 N201 C214 C215 77.6(3) . . . . ?
C224 C225 C226 C227 -177.8(4) . . . . ?
C224 C225 C230 C229 177.4(3) . . . . ?
C225 C226 C227 C228 -0.5(6) . . . . ?
C226 C225 C230 C229 -1.2(5) . . . . ?
C226 C227 C228 C229 0.7(6) . . . . ?
C227 C228 C229 C230 -1.2(6) . . . . ?
C228 C229 C230 C225 1.5(6) . . . . ?
C230 C225 C226 C227 0.8(6) . . . . ?
O302 C304 C305 N301 -175.8(3) . . . . ?
O302 C304 C305 C302 2.3(3) . . . . ?
O302 C304 C306 C307 143.6(3) . . . . ?
O303 C310 C311 O304 -1.9(5) . . . . ?
O303 C310 C311 C312 -177.0(3) . . . . ?
O304 C311 C312 O305 3.6(5) . . . . ?
O304 C311 C312 C313 -177.3(3) . . . . ?
O305 C312 C313 C308 176.8(3) . . . . ?
O305 C312 C313 C314 -14.5(4) . . . . ?
N301 C314 C315 C316 -169.1(3) . . . . ?
N301 C314 C315 C320 11.7(4) . . . . ?
N301 C324 C325 C326 -16.6(5) . . . . ?
N301 C324 C325 C330 163.9(3) . . . . ?
C301 C302 C303 O301 2.8(6) . . . . ?
C301 C302 C303 O302 -178.3(3) . . . . ?
C301 C302 C305 N301 -4.5(7) . . . . ?
C301 C302 C305 C304 177.7(4) . . . . ?
C303 O302 C304 C305 -1.2(3) . . . . ?
C303 O302 C304 C306 123.5(3) . . . . ?
C303 C302 C305 N301 175.3(3) . . . . ?
C303 C302 C305 C304 -2.5(4) . . . . ?
C304 O302 C303 O301 178.7(3) . . . . ?
C304 O302 C303 C302 -0.3(4) . . . . ?
C304 C306 C307 C308 1.3(5) . . . . ?
C305 N301 C314 C313 38.0(4) . . . . ?
C305 N301 C314 C315 -94.3(4) . . . . ?
C305 N301 C324 C325 -80.9(4) . . . . ?
C305 C302 C303 O301 -177.1(4) . . . . ?
C305 C302 C303 O302 1.8(4) . . . . ?
C305 C304 C306 C307 -98.3(4) . . . . ?
C306 C304 C305 N301 63.7(4) . . . . ?
C306 C304 C305 C302 -118.1(3) . . . . ?
C306 C307 C308 C309 -126.2(4) . . . . ?
C306 C307 C308 C313 50.3(5) . . . . ?
C307 C308 C309 C310 173.3(3) . . . . ?
C307 C308 C313 C312 -171.4(3) . . . . ?
C307 C308 C313 C314 20.6(5) . . . . ?
C308 C309 C310 O303 179.7(3) . . . . ?
C308 C309 C310 C311 -1.6(5) . . . . ?
C308 C313 C314 N301 -91.6(4) . . . . ?
C308 C313 C314 C315 41.8(4) . . . . ?
C309 C308 C313 C312 4.9(5) . . . . ?
C309 C308 C313 C314 -163.0(3) . . . . ?
C309 C310 C311 O304 179.3(3) . . . . ?
C309 C310 C311 C312 4.2(5) . . . . ?
C310 C311 C312 O305 178.6(3) . . . . ?
C310 C311 C312 C313 -2.2(5) . . . . ?
C311 C312 C313 C308 -2.3(5) . . . . ?
C311 C312 C313 C314 166.3(3) . . . . ?
C312 C313 C314 N301 100.5(3) . . . . ?
C312 C313 C314 C315 -126.1(3) . . . . ?
C313 C308 C309 C310 -3.0(5) . . . . ?
C313 C314 C315 C316 54.2(4) . . . . ?
C313 C314 C315 C320 -124.9(3) . . . . ?
C314 N301 C305 C302 176.7(3) . . . . ?
C314 N301 C305 C304 -5.7(5) . . . . ?
C314 N301 C324 C325 103.5(3) . . . . ?
C314 C315 C316 C317 -177.8(3) . . . . ?
C314 C315 C320 C319 177.3(3) . . . . ?
C315 C316 C317 C318 0.4(6) . . . . ?
C316 C315 C320 C319 -1.8(5) . . . . ?
C316 C317 C318 C319 -1.7(6) . . . . ?
C317 C318 C319 C320 1.2(6) . . . . ?
C318 C319 C320 C315 0.6(6) . . . . ?
C320 C315 C316 C317 1.4(5) . . . . ?
C321 O303 C310 C309 -11.6(5) . . . . ?
C321 O303 C310 C311 169.6(3) . . . . ?
C322 O304 C311 C310 83.4(4) . . . . ?
C322 O304 C311 C312 -101.5(4) . . . . ?
C323 O305 C312 C311 -74.4(4) . . . . ?
C323 O305 C312 C313 106.4(3) . . . . ?
C324 N301 C305 C302 1.7(5) . . . . ?
C324 N301 C305 C304 179.3(3) . . . . ?
C324 N301 C314 C313 -146.7(3) . . . . ?
C324 N301 C314 C315 80.9(3) . . . . ?
C324 C325 C326 C327 -178.4(4) . . . . ?
C324 C325 C330 C329 179.4(3) . . . . ?
C325 C326 C327 C328 -1.2(7) . . . . ?
C326 C325 C330 C329 -0.2(5) . . . . ?
C326 C327 C328 C329 0.2(8) . . . . ?
C327 C328 C329 C330 0.7(7) . . . . ?
C328 C329 C330 C325 -0.7(6) . . . . ?
C330 C325 C326 C327 1.1(6) . . . . ?
O402 C404 C405 N401 177.4(3) . . . . ?
O402 C404 C405 C402 -0.2(4) . . . . ?
O402 C404 C406 C407 -142.8(3) . . . . ?
O403 C410 C411 O404 2.0(5) . . . . ?
O403 C410 C411 C412 178.0(3) . . . . ?
O404 C411 C412 O405 -3.0(5) . . . . ?
O404 C411 C412 C413 177.3(3) . . . . ?
O405 C412 C413 C408 -176.3(3) . . . . ?
O405 C412 C413 C414 14.2(4) . . . . ?
N401 C414 C415 C416 -9.1(4) . . . . ?
N401 C414 C415 C420 170.9(3) . . . . ?
N401 C424 C425 C426 19.6(5) . . . . ?
N401 C424 C425 C430 -160.0(3) . . . . ?
C401 C402 C403 O401 0.6(6) . . . . ?
C401 C402 C403 O402 -177.8(3) . . . . ?
C401 C402 C405 N401 -0.4(7) . . . . ?
C401 C402 C405 C404 176.8(4) . . . . ?
C403 O402 C404 C405 -0.4(3) . . . . ?
C403 O402 C404 C406 -126.4(3) . . . . ?
C403 C402 C405 N401 -176.6(3) . . . . ?
C403 C402 C405 C404 0.7(4) . . . . ?
C404 O402 C403 O401 -177.8(3) . . . . ?
C404 O402 C403 C402 0.9(4) . . . . ?
C404 C406 C407 C408 -3.1(5) . . . . ?
C405 N401 C414 C413 -39.8(4) . . . . ?
C405 N401 C414 C415 92.7(4) . . . . ?
C405 N401 C424 C425 77.5(4) . . . . ?
C405 C402 C403 O401 177.5(4) . . . . ?
C405 C402 C403 O402 -1.0(4) . . . . ?
C405 C404 C406 C407 98.7(4) . . . . ?
C406 C404 C405 N401 -61.8(4) . . . . ?
C406 C404 C405 C402 120.6(3) . . . . ?
C406 C407 C408 C409 127.0(4) . . . . ?
C406 C407 C408 C413 -49.6(5) . . . . ?
C407 C408 C409 C410 -173.5(3) . . . . ?
C407 C408 C413 C412 171.0(3) . . . . ?
C407 C408 C413 C414 -20.0(5) . . . . ?
C408 C409 C410 O403 179.6(3) . . . . ?
C408 C409 C410 C411 1.7(5) . . . . ?
C408 C413 C414 N401 92.8(4) . . . . ?
C408 C413 C414 C415 -40.6(4) . . . . ?
C409 C408 C413 C412 -5.6(5) . . . . ?
C409 C408 C413 C414 163.5(3) . . . . ?
C409 C410 C411 O404 -179.9(3) . . . . ?
C409 C410 C411 C412 -3.8(5) . . . . ?
C410 C411 C412 O405 -179.1(3) . . . . ?
C410 C411 C412 C413 1.3(5) . . . . ?
C411 C412 C413 C408 3.4(5) . . . . ?
C411 C412 C413 C414 -166.1(3) . . . . ?
C412 C413 C414 N401 -98.3(3) . . . . ?
C412 C413 C414 C415 128.2(3) . . . . ?
C413 C408 C409 C410 3.1(5) . . . . ?
C413 C414 C415 C416 127.2(3) . . . . ?
C413 C414 C415 C420 -52.8(4) . . . . ?
C414 N401 C405 C402 -178.2(3) . . . . ?
C414 N401 C405 C404 4.8(5) . . . . ?
C414 N401 C424 C425 -107.0(3) . . . . ?
C414 C415 C416 C417 -177.7(3) . . . . ?
C414 C415 C420 C419 177.4(3) . . . . ?
C415 C416 C417 C418 -0.2(5) . . . . ?
C416 C415 C420 C419 -2.6(5) . . . . ?
C416 C417 C418 C419 -1.6(6) . . . . ?
C417 C418 C419 C420 1.4(6) . . . . ?
C418 C419 C420 C415 0.8(5) . . . . ?
C420 C415 C416 C417 2.3(5) . . . . ?
C421 O403 C410 C409 13.3(5) . . . . ?
C421 O403 C410 C411 -168.7(3) . . . . ?
C422 O404 C411 C410 -83.9(4) . . . . ?
C422 O404 C411 C412 100.1(4) . . . . ?
C423 O405 C412 C411 74.1(4) . . . . ?
C423 O405 C412 C413 -106.3(3) . . . . ?
C424 N401 C405 C402 -3.4(5) . . . . ?
C424 N401 C405 C404 179.6(3) . . . . ?
C424 N401 C414 C413 145.1(3) . . . . ?
C424 N401 C414 C415 -82.4(3) . . . . ?
C424 C425 C426 C427 179.6(4) . . . . ?
C424 C425 C430 C429 -179.7(3) . . . . ?
C425 C426 C427 C428 0.8(7) . . . . ?
C426 C425 C430 C429 0.7(5) . . . . ?
C426 C427 C428 C429 -0.5(7) . . . . ?
C427 C428 C429 C430 0.4(7) . . . . ?
C428 C429 C430 C425 -0.5(6) . . . . ?
C430 C425 C426 C427 -0.9(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id MM/8910/44
_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 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.440
