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

data_be_134_fff_man
_database_code_depnum_ccdc_archive 'CCDC 2124137'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N3 O4'
_chemical_formula_sum            'C27 H29 N3 O4'
_chemical_formula_weight         459.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H29 N3 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.3563(5)
_cell_length_b                   16.7472(6)
_cell_length_c                   12.6545(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.483(4)
_cell_angle_gamma                90
_cell_volume                     2358.54(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11046
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.0240
_cell_measurement_theta_min      3.9510
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0345
1 -2 0 0.0478
1 1 -2 0.0452
-1 2 2 0.0461
1 -2 -2 0.0461
2 1 0 0.0095
-2 -1 0 0.0191
2 -1 0 0.0213
2 -1 1 0.0168
-2 1 0 0.0240
-1 -2 1 0.0373
0 1 0 0.0345
1 1 -1 0.0387
-1 0 0 0.0199

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
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
-1.0003 2.0002 0.0024 -0.0259 0.1670 0.1560
1.0003 -2.0002 -0.0024 0.0259 -0.1670 -0.1560
1.0004 1.0027 -2.0002 -0.0268 0.1989 -0.1884
-1.0017 1.9981 2.0023 0.1408 0.0339 0.2835
1.0017 -1.9981 -2.0023 -0.1408 -0.0339 -0.2835
1.9985 1.0010 -0.0012 0.2418 0.0539 -0.1535
-1.9985 -1.0010 0.0012 -0.2418 -0.0539 0.1535
1.9993 -0.9995 -0.0026 0.1658 -0.1013 -0.2169
1.9986 -1.0006 0.9974 0.2491 -0.1679 -0.1532
-1.9993 0.9995 0.0026 -0.1658 0.1013 0.2169
-0.9993 -2.0020 0.9995 -0.0945 -0.2099 0.0929
-0.0004 1.0003 0.0007 0.0380 0.0776 0.0317
0.9997 1.0017 -1.0002 0.0565 0.1323 -0.1247
-0.9994 -0.0004 0.0009 -0.1019 0.0118 0.0926

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         4.436
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  24.00   0.50    9.66    --  -48.41  97.00 -62.00  202
  2  ω      7.00  69.00   0.50    9.66    --   48.41 -97.00-170.00  124
  3  ω   -135.00-107.00   0.50   38.63    --  -84.25 -97.00-170.00   56
  4  ω    -69.00 -43.00   0.50   38.63    --  -84.25  97.00 -62.00   52
  5  ω     58.00  85.00   0.50   38.63    --  105.75 -97.00-170.00   54
  6  ω    119.00 174.00   0.50   38.63    --  105.75  97.00 -62.00  110
  7  ω    -54.00 -11.00   0.50    9.66    --  -48.41  57.00 -90.00   86
  8  ω     -7.00  24.00   0.50    9.66    --  -48.41  57.00 -90.00   62
  9  ω   -116.00 -84.00   0.50    9.66    --  -48.41 -57.00-150.00   64
 10  ω   -115.00 -87.00   0.50    9.66    --  -48.41-125.00 -90.00   56
 11  ω   -118.00 -87.00   0.50    9.66    --  -48.41-125.00   0.00   62
 12  ω   -116.00 -86.00   0.50    9.66    --  -48.41 -57.00   0.00   60
 13  ω     82.00 115.00   0.50    9.66    --   48.41  57.00 -60.00   66
 14  ω     86.00 119.00   0.50    9.66    --   48.41  57.00   0.00   66
 15  ω     84.00 119.00   0.50    9.66    --   48.41  57.00 -30.00   70
 16  ω    -42.00 -15.00   0.50   38.63    --  -84.25  38.00 150.00   54
 17  ω    -41.00 -16.00   0.50   38.63    --  -84.25  38.00-120.00   50
 18  ω    -41.00 -15.00   0.50   38.63    --  -84.25  38.00 -60.00   52
 19  ω    -41.00 -13.00   0.50   38.63    --  -84.25  38.00 120.00   56
 20  ω    -42.00 -17.00   0.50   38.63    --  -84.25  38.00 -90.00   50
 21  ω   -137.00-110.00   0.50   38.63    --  -84.25 -99.00 120.00   54
 22  ω   -145.00-101.00   0.50   38.63    --  -84.25 -77.00   0.00   88
 23  ω     35.00  60.00   0.50   38.63    --  105.75 -57.00  90.00   50
 24  ω     35.00  66.00   0.50   38.63    --  105.75 -57.00 120.00   62
 25  ω     35.00  61.00   0.50   38.63    --  105.75 -99.00  90.00   52
 26  ω     99.00 176.00   0.50   38.63    --  105.75  38.00   0.00  154
 27  ω    101.00 173.00   0.50   38.63    --  105.75  38.00 -60.00  144
 28  ω     36.00 107.00   0.50   38.63    --  105.75-125.00  90.00  142
 29  ω     38.00  66.00   0.50   38.63    --  105.75 -57.00 -90.00   56
 30  ω     37.00  63.00   0.50   38.63    --  105.75 -57.00   0.00   52
 31  ω     79.00 106.00   0.50   38.63    --  105.75 -77.00-180.00   54
 32  ω     69.00 104.00   0.50   38.63    --  105.75 -99.00 -90.00   70
 33  ω     97.00 172.00   0.50   38.63    --  105.75  57.00  60.00  150
 34  ω     35.00  60.00   0.50   38.63    --  105.75 -77.00-180.00   50
 35  ω     38.00  64.00   0.50   38.63    --  105.75 -99.00 -60.00   52
 36  ω     78.00 106.00   0.50   38.63    --  105.75 -99.00 -60.00   56
 37  ω     41.00  66.00   0.50   38.63    --  105.75 -57.00  60.00   50
 38  ω     40.00  67.00   0.50   38.63    --  105.75 -99.00 -90.00   54
 39  ω     78.00 106.00   0.50   38.63    --  105.75 -99.00 150.00   56
 40  ω     34.00  68.00   0.50   38.63    --  105.75 -99.00 150.00   68
 41  ω     43.00 110.00   0.50   38.63    --  105.75-125.00  60.00  134
 42  ω    124.00 170.00   0.50   38.63    --  105.75  57.00   0.00   92
 43  ω     34.00  59.00   0.50   38.63    --  105.75 -57.00 -60.00   50
 44  ω     38.00 106.00   0.50   38.63    --  105.75 -99.00-150.00  136
 45  ω     34.00  66.00   0.50   38.63    --  105.75 -57.00-150.00   64
 46  ω     70.00 106.00   0.50   38.63    --  105.75 -99.00  90.00   72
 47  ω     39.00  66.00   0.50   38.63    --  105.75 -57.00 -30.00   54
 48  ω     79.00 104.00   0.50   38.63    --  105.75 -77.00  60.00   50
 49  ω     99.00 168.00   0.50   38.63    --  105.75  38.00  30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1020083000
_diffrn_orient_matrix_UB_12      0.0379729000
_diffrn_orient_matrix_UB_13      0.0834681000
_diffrn_orient_matrix_UB_21      -0.0119451000
_diffrn_orient_matrix_UB_22      0.0776222000
_diffrn_orient_matrix_UB_23      -0.0664952000
_diffrn_orient_matrix_UB_31      -0.0926262000
_diffrn_orient_matrix_UB_32      0.0316124000
_diffrn_orient_matrix_UB_33      0.0637063000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3438
_reflns_number_total             4187
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.036
_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)+(0.0708P)²+0.5612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Restrained distances
 N1-H1A = N1-H1B = N1-H1C
 0.91 with sigma of 0.02
 N2-H2 = N3-H3
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
N1 N 0.46607(13) 0.75782(8) 0.60379(11) 0.0259(3) Uani 1 1 d D . . . .
H1A H 0.4902(18) 0.7237(12) 0.6618(14) 0.039 Uiso 1 1 d D U . . .
H1B H 0.4338(18) 0.8040(11) 0.6257(17) 0.039 Uiso 1 1 d D U . . .
H1C H 0.5349(16) 0.7699(13) 0.5779(17) 0.039 Uiso 1 1 d D U . . .
O1 O 0.47361(15) 0.59082(7) 0.54853(10) 0.0472(4) Uani 1 1 d . . . . .
C11 C 0.44270(16) 0.64479(9) 0.48325(13) 0.0268(4) Uani 1 1 d . . . . .
C12 C 0.37774(15) 0.71761(9) 0.51725(13) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.353687 0.754554 0.454584 0.031 Uiso 1 1 calc R U . . .
C13 C 0.26669(16) 0.69134(10) 0.55939(14) 0.0291(4) Uani 1 1 d . . . . .
H13A H 0.212823 0.661031 0.502145 0.035 Uiso 1 1 calc R U . . .
H13B H 0.291960 0.655020 0.621492 0.035 Uiso 1 1 calc R U . . .
C14 C 0.19761(15) 0.76060(10) 0.59417(13) 0.0269(4) Uani 1 1 d . . . . .
C15 C 0.20519(16) 0.77727(11) 0.70257(14) 0.0315(4) Uani 1 1 d . . . . .
H15 H 0.251665 0.743697 0.755505 0.038 Uiso 1 1 calc R U . . .
C16 C 0.14538(17) 0.84273(12) 0.73467(15) 0.0370(4) Uani 1 1 d . . . . .
H16 H 0.152161 0.853897 0.809245 0.044 Uiso 1 1 calc R U . . .
C17 C 0.07610(17) 0.89162(11) 0.65857(16) 0.0369(4) Uani 1 1 d . . . . .
H17 H 0.035617 0.936398 0.680613 0.044 Uiso 1 1 calc R U . . .
C18 C 0.06627(16) 0.87474(11) 0.54999(16) 0.0344(4) Uani 1 1 d . . . . .
H18 H 0.017891 0.907521 0.497263 0.041 Uiso 1 1 calc R U . . .
C19 C 0.12711(16) 0.80991(10) 0.51821(14) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.120551 0.799026 0.443588 0.037 Uiso 1 1 calc R U . . .
N2 N 0.46262(13) 0.64492(8) 0.38338(11) 0.0248(3) Uani 1 1 d D . . . .
H2 H 0.4577(17) 0.6914(10) 0.3509(15) 0.030 Uiso 1 1 d D U . . .
O2 O 0.41600(11) 0.59172(6) 0.16386(9) 0.0268(3) Uani 1 1 d . . . . .
C21 C 0.46038(14) 0.54731(9) 0.23970(12) 0.0221(3) Uani 1 1 d . . . . .
C22 C 0.53207(15) 0.58160(9) 0.34449(13) 0.0244(3) Uani 1 1 d . . . . .
H22 H 0.549028 0.538296 0.399848 0.029 Uiso 1 1 calc R U . . .
C23 C 0.65172(15) 0.61613(9) 0.32499(13) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.634487 0.656663 0.267024 0.032 Uiso 1 1 calc R U . . .
H23B H 0.693542 0.643260 0.391445 0.032 Uiso 1 1 calc R U . . .
C24 C 0.73407(15) 0.55310(9) 0.29368(14) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.72424(16) 0.53092(11) 0.18647(14) 0.0319(4) Uani 1 1 d . . . . .
H25 H 0.667526 0.557027 0.132127 0.038 Uiso 1 1 calc R U . . .
C26 C 0.79674(17) 0.47077(11) 0.15787(15) 0.0348(4) Uani 1 1 d . . . . .
H26 H 0.787706 0.455021 0.084572 0.042 Uiso 1 1 calc R U . . .
C27 C 0.88188(16) 0.43396(10) 0.23617(15) 0.0332(4) Uani 1 1 d . . . . .
H27 H 0.931962 0.393363 0.216667 0.040 Uiso 1 1 calc R U . . .
C28 C 0.89378(17) 0.45649(10) 0.34293(15) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.952912 0.431938 0.396805 0.041 Uiso 1 1 calc R U . . .
C29 C 0.81921(16) 0.51501(10) 0.37125(14) 0.0316(4) Uani 1 1 d . . . . .
H29 H 0.826562 0.529240 0.444947 0.038 Uiso 1 1 calc R U . . .
N3 N 0.45310(12) 0.46782(7) 0.23175(11) 0.0229(3) Uani 1 1 d D . . . .
H3 H 0.4853(16) 0.4400(11) 0.2892(13) 0.027 Uiso 1 1 d D U . . .
O3 O 0.51092(11) 0.31270(6) 0.19549(9) 0.0281(3) Uani 1 1 d . . . . .
O4 O 0.39794(11) 0.31430(7) 0.02827(9) 0.0313(3) Uani 1 1 d . . . . .
C31 C 0.43948(14) 0.34513(9) 0.11773(13) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.39482(15) 0.43054(9) 0.13083(12) 0.0247(3) Uani 1 1 d . . . . .
H32 H 0.415136 0.463285 0.070831 0.029(5) Uiso 1 1 calc R . . . .
C33 C 0.25696(15) 0.43080(10) 0.11736(14) 0.0281(4) Uani 1 1 d . . . . .
H33A H 0.229989 0.485574 0.129930 0.034 Uiso 1 1 calc R U . . .
H33B H 0.220688 0.415887 0.042229 0.034 Uiso 1 1 calc R U . . .
C34 C 0.21206(14) 0.37420(10) 0.19338(13) 0.0265(4) Uani 1 1 d . . . . .
C35 C 0.16885(15) 0.29924(10) 0.15733(14) 0.0299(4) Uani 1 1 d . . . . .
H35 H 0.165943 0.284881 0.084229 0.036 Uiso 1 1 calc R U . . .
C36 C 0.12990(17) 0.24501(11) 0.22590(15) 0.0343(4) Uani 1 1 d . . . . .
H36 H 0.100165 0.194241 0.199649 0.041 Uiso 1 1 calc R U . . .
C37 C 0.13460(17) 0.26526(12) 0.33281(15) 0.0380(4) Uani 1 1 d . . . . .
H37 H 0.108855 0.228361 0.380540 0.046 Uiso 1 1 calc R U . . .
C38 C 0.17704(17) 0.33957(13) 0.36932(15) 0.0402(5) Uani 1 1 d . . . . .
H38 H 0.180223 0.353631 0.442568 0.048 Uiso 1 1 calc R U . . .
C39 C 0.21511(16) 0.39402(11) 0.30053(15) 0.0341(4) Uani 1 1 d . . . . .
H39 H 0.243402 0.445075 0.326813 0.041 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
N1 C12 1.491(2) . ?
O1 C11 1.228(2) . ?
C11 C12 1.531(2) . ?
C11 N2 1.328(2) . ?
C12 C13 1.528(2) . ?
C13 C14 1.514(2) . ?
C14 C15 1.386(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.392(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.389(3) . ?
N2 C22 1.464(2) . ?
O2 C21 1.2393(19) . ?
C21 C22 1.524(2) . ?
C21 N3 1.336(2) . ?
C22 C23 1.541(2) . ?
C23 C24 1.514(2) . ?
C24 C25 1.389(2) . ?
C24 C29 1.388(2) . ?
C25 C26 1.394(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.388(3) . ?
N3 C32 1.457(2) . ?
O3 C31 1.266(2) . ?
O4 C31 1.248(2) . ?
C31 C32 1.538(2) . ?
C32 C33 1.541(2) . ?
C33 C34 1.510(2) . ?
C34 C35 1.391(2) . ?
C34 C39 1.390(2) . ?
C35 C36 1.388(2) . ?
C36 C37 1.385(3) . ?
C37 C38 1.380(3) . ?
C38 C39 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C11 C12 119.12(14) . . ?
O1 C11 N2 124.17(15) . . ?
N2 C11 C12 116.70(13) . . ?
N1 C12 C11 105.96(13) . . ?
N1 C12 C13 110.80(13) . . ?
C13 C12 C11 110.24(13) . . ?
C14 C13 C12 113.08(13) . . ?
C15 C14 C13 120.56(15) . . ?
C15 C14 C19 118.53(16) . . ?
C19 C14 C13 120.90(15) . . ?
C14 C15 C16 120.64(17) . . ?
C17 C16 C15 120.38(17) . . ?
C16 C17 C18 119.46(17) . . ?
C17 C18 C19 120.02(17) . . ?
C18 C19 C14 120.95(16) . . ?
C11 N2 C22 121.61(13) . . ?
O2 C21 C22 120.82(13) . . ?
O2 C21 N3 122.01(15) . . ?
N3 C21 C22 117.09(13) . . ?
N2 C22 C21 109.59(13) . . ?
N2 C22 C23 109.46(13) . . ?
C21 C22 C23 109.73(13) . . ?
C24 C23 C22 112.98(13) . . ?
C25 C24 C23 120.53(15) . . ?
C29 C24 C23 120.98(15) . . ?
C29 C24 C25 118.48(15) . . ?
C24 C25 C26 120.66(16) . . ?
C27 C26 C25 120.04(17) . . ?
C28 C27 C26 119.76(16) . . ?
C27 C28 C29 119.92(17) . . ?
C28 C29 C24 121.11(17) . . ?
C21 N3 C32 120.22(13) . . ?
O3 C31 C32 119.29(14) . . ?
O4 C31 O3 126.54(15) . . ?
O4 C31 C32 114.16(14) . . ?
N3 C32 C31 113.02(13) . . ?
N3 C32 C33 111.71(13) . . ?
C31 C32 C33 109.90(13) . . ?
C34 C33 C32 113.11(13) . . ?
C35 C34 C33 119.96(15) . . ?
C39 C34 C33 121.72(15) . . ?
C39 C34 C35 118.30(16) . . ?
C36 C35 C34 121.40(16) . . ?
C37 C36 C35 119.68(17) . . ?
C38 C37 C36 119.38(17) . . ?
C37 C38 C39 120.92(17) . . ?
C38 C39 C34 120.32(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.928(16) 1.908(17) 2.7660(18) 152.8(19) 3_666 yes
N1 H1B O2 0.922(15) 1.834(17) 2.7244(17) 161.7(19) 4_576 yes
N1 H1C O4 0.928(15) 1.830(18) 2.6645(18) 148.3(19) 2_655 yes
N2 H2 O3 0.877(15) 2.164(16) 3.0168(17) 164.1(18) 2_655 yes
N3 H3 O1 0.879(15) 2.078(16) 2.9097(18) 157.4(17) 3_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C12 C13 C14 63.25(18) . . . . ?
O1 C11 C12 N1 64.9(2) . . . . ?
O1 C11 C12 C13 -55.0(2) . . . . ?
O1 C11 N2 C22 -4.3(3) . . . . ?
C11 C12 C13 C14 -179.78(13) . . . . ?
C11 N2 C22 C21 127.59(16) . . . . ?
C11 N2 C22 C23 -112.03(17) . . . . ?
C12 C11 N2 C22 175.18(14) . . . . ?
C12 C13 C14 C15 -104.25(18) . . . . ?
C12 C13 C14 C19 74.4(2) . . . . ?
C13 C14 C15 C16 177.55(16) . . . . ?
C13 C14 C19 C18 -178.26(15) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
N2 C11 C12 N1 -114.62(16) . . . . ?
N2 C11 C12 C13 125.43(16) . . . . ?
N2 C22 C23 C24 175.08(13) . . . . ?
O2 C21 C22 N2 50.98(19) . . . . ?
O2 C21 C22 C23 -69.24(18) . . . . ?
O2 C21 N3 C32 1.9(2) . . . . ?
C21 C22 C23 C24 -64.62(17) . . . . ?
C21 N3 C32 C31 155.08(14) . . . . ?
C21 N3 C32 C33 -80.36(17) . . . . ?
C22 C21 N3 C32 -174.80(13) . . . . ?
C22 C23 C24 C25 86.79(19) . . . . ?
C22 C23 C24 C29 -91.85(18) . . . . ?
C23 C24 C25 C26 -177.50(16) . . . . ?
C23 C24 C29 C28 179.16(16) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C25 C24 C29 C28 0.5(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C24 -1.6(3) . . . . ?
C29 C24 C25 C26 1.2(3) . . . . ?
N3 C21 C22 N2 -132.33(14) . . . . ?
N3 C21 C22 C23 107.45(15) . . . . ?
N3 C32 C33 C34 -70.68(17) . . . . ?
O3 C31 C32 N3 6.3(2) . . . . ?
O3 C31 C32 C33 -119.22(16) . . . . ?
O4 C31 C32 N3 -174.59(13) . . . . ?
O4 C31 C32 C33 59.87(17) . . . . ?
C31 C32 C33 C34 55.61(17) . . . . ?
C32 C33 C34 C35 -98.81(18) . . . . ?
C32 C33 C34 C39 79.61(19) . . . . ?
C33 C34 C35 C36 178.27(16) . . . . ?
C33 C34 C39 C38 -177.74(17) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C34 C39 C38 0.7(3) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 -0.6(3) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.699
