# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s22djl13
_database_code_depnum_ccdc_archive 'CCDC 2195333'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H17 B N2 O3'
_chemical_formula_sum            'C14 H17 B N2 O3'
_chemical_formula_weight         272.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9081(4)
_cell_length_b                   9.4286(4)
_cell_length_c                   9.6551(5)
_cell_angle_alpha                76.504(4)
_cell_angle_beta                 86.081(4)
_cell_angle_gamma                83.312(4)
_cell_volume                     694.63(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3550
_cell_measurement_theta_min      4.7080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.078
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5451
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.241
_diffrn_reflns_theta_min         4.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2543
_reflns_number_total             2714
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.027
_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)+(0.0481P)²+0.1725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), 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 0.24244(11) 0.58872(10) 0.74053(8) 0.0311(2) Uani 1 1 d . . . . .
O2 O 0.35616(10) 0.78294(9) 0.24785(8) 0.02482(18) Uani 1 1 d . . . . .
O3 O 0.15066(10) 0.62671(9) 0.32341(8) 0.02570(19) Uani 1 1 d . . . . .
N1 N 1.00404(13) 0.95511(13) 0.68969(12) 0.0344(2) Uani 1 1 d . . . . .
N2 N 0.30947(10) 0.69221(9) 0.50563(9) 0.01754(19) Uani 1 1 d . . . . .
C1 C 0.88685(13) 0.91455(12) 0.65340(11) 0.0243(2) Uani 1 1 d . . . . .
C2 C 0.73894(12) 0.86150(11) 0.61179(11) 0.0195(2) Uani 1 1 d . . . . .
C3 C 0.75503(12) 0.77915(12) 0.50808(11) 0.0219(2) Uani 1 1 d . . . . .
H3 H 0.8626 0.7611 0.4617 0.026 Uiso 1 1 calc R U . . .
C4 C 0.61300(13) 0.72386(11) 0.47326(11) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.6230 0.6668 0.4035 0.024 Uiso 1 1 calc R U . . .
C5 C 0.45518(12) 0.75210(10) 0.54080(10) 0.0164(2) Uani 1 1 d . . . . .
C6 C 0.43833(12) 0.83787(11) 0.64127(10) 0.0183(2) Uani 1 1 d . . . . .
H6 H 0.3299 0.8591 0.6848 0.022 Uiso 1 1 calc R U . . .
C7 C 0.58024(13) 0.89214(11) 0.67745(10) 0.0194(2) Uani 1 1 d . . . . .
H7 H 0.5698 0.9500 0.7466 0.023 Uiso 1 1 calc R U . . .
C8 C 0.21276(13) 0.61366(12) 0.61525(11) 0.0217(2) Uani 1 1 d . . . . .
H8 H 0.1154 0.5763 0.5904 0.026 Uiso 1 1 calc R U . . .
C9 C 0.30084(12) 0.75576(10) 0.11598(10) 0.0171(2) Uani 1 1 d . . . . .
C10 C 0.15041(12) 0.65570(10) 0.16746(10) 0.0175(2) Uani 1 1 d . . . . .
C11 C 0.45555(14) 0.68142(13) 0.04889(14) 0.0314(3) Uani 1 1 d . . . . .
H11A H 0.5460 0.7470 0.0275 0.047 Uiso 1 1 calc R U . . .
H11B H 0.4240 0.6590 -0.0395 0.047 Uiso 1 1 calc R U . . .
H11C H 0.4964 0.5903 0.1154 0.047 Uiso 1 1 calc R U . . .
C12 C 0.24707(14) 0.90387(12) 0.02020(12) 0.0271(2) Uani 1 1 d . . . . .
H12A H 0.1577 0.9568 0.0697 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2033 0.8898 -0.0677 0.041 Uiso 1 1 calc R U . . .
H12C H 0.3455 0.9607 -0.0033 0.041 Uiso 1 1 calc R U . . .
C13 C 0.17848(17) 0.50807(13) 0.12790(14) 0.0331(3) Uani 1 1 d . . . . .
H13A H 0.2834 0.4539 0.1692 0.050 Uiso 1 1 calc R U . . .
H13B H 0.1884 0.5228 0.0239 0.050 Uiso 1 1 calc R U . . .
H13C H 0.0818 0.4521 0.1650 0.050 Uiso 1 1 calc R U . . .
C14 C -0.02545(14) 0.73060(14) 0.12584(15) 0.0354(3) Uani 1 1 d . . . . .
H14A H -0.1119 0.6653 0.1693 0.053 Uiso 1 1 calc R U . . .
H14B H -0.0318 0.7531 0.0219 0.053 Uiso 1 1 calc R U . . .
H14C H -0.0460 0.8217 0.1595 0.053 Uiso 1 1 calc R U . . .
B1 B 0.27136(13) 0.70147(12) 0.35800(12) 0.0168(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2110(14) . ?
O2 C9 1.4605(11) . ?
O2 B1 1.3461(14) . ?
O3 C10 1.4663(11) . ?
O3 B1 1.3527(13) . ?
N1 C1 1.1478(16) . ?
N2 C5 1.4340(12) . ?
N2 C8 1.3817(13) . ?
N2 B1 1.4576(13) . ?
C1 C2 1.4401(14) . ?
C2 C3 1.3944(15) . ?
C2 C7 1.3973(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3843(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3951(14) . ?
C5 C6 1.3914(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.3835(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.5856(13) . ?
C9 C11 1.5204(14) . ?
C9 C12 1.5162(14) . ?
C10 C13 1.5157(14) . ?
C10 C14 1.5197(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O2 C9 108.18(8) . . ?
B1 O3 C10 107.81(8) . . ?
C5 N2 B1 121.44(8) . . ?
C8 N2 C5 118.43(8) . . ?
C8 N2 B1 119.90(9) . . ?
N1 C1 C2 178.44(12) . . ?
C3 C2 C1 120.07(9) . . ?
C3 C2 C7 120.61(9) . . ?
C7 C2 C1 119.31(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.45(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.92(9) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N2 119.44(8) . . ?
C6 C5 N2 119.99(8) . . ?
C6 C5 C4 120.57(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.70(9) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.71(9) . . ?
C6 C7 H7 120.1 . . ?
O1 C8 N2 125.10(10) . . ?
O1 C8 H8 117.4 . . ?
N2 C8 H8 117.4 . . ?
O2 C9 C10 103.80(7) . . ?
O2 C9 C11 106.44(8) . . ?
O2 C9 C12 107.13(8) . . ?
C11 C9 C10 114.46(8) . . ?
C12 C9 C10 114.36(8) . . ?
C12 C9 C11 109.90(9) . . ?
O3 C10 C9 103.84(7) . . ?
O3 C10 C13 106.83(8) . . ?
O3 C10 C14 106.31(9) . . ?
C13 C10 C9 114.30(8) . . ?
C13 C10 C14 110.24(10) . . ?
C14 C10 C9 114.50(8) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 B1 O3 115.98(9) . . ?
O2 B1 N2 122.01(9) . . ?
O3 B1 N2 122.00(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C9 C10 O3 -5.43(9) . . . . ?
O2 C9 C10 C13 -121.43(9) . . . . ?
O2 C9 C10 C14 110.05(10) . . . . ?
N2 C5 C6 C7 178.32(8) . . . . ?
C1 C2 C3 C4 177.40(9) . . . . ?
C1 C2 C7 C6 -178.04(9) . . . . ?
C2 C3 C4 C5 0.67(15) . . . . ?
C3 C2 C7 C6 1.28(15) . . . . ?
C3 C4 C5 N2 -178.96(9) . . . . ?
C3 C4 C5 C6 1.21(15) . . . . ?
C4 C5 C6 C7 -1.85(14) . . . . ?
C5 N2 C8 O1 -1.20(16) . . . . ?
C5 N2 B1 O2 -9.15(14) . . . . ?
C5 N2 B1 O3 169.69(9) . . . . ?
C5 C6 C7 C2 0.60(15) . . . . ?
C7 C2 C3 C4 -1.91(15) . . . . ?
C8 N2 C5 C4 128.02(10) . . . . ?
C8 N2 C5 C6 -52.15(12) . . . . ?
C8 N2 B1 O2 176.45(9) . . . . ?
C8 N2 B1 O3 -4.72(14) . . . . ?
C9 O2 B1 O3 -5.09(12) . . . . ?
C9 O2 B1 N2 173.81(9) . . . . ?
C10 O3 B1 O2 1.24(12) . . . . ?
C10 O3 B1 N2 -177.66(9) . . . . ?
C11 C9 C10 O3 110.15(10) . . . . ?
C11 C9 C10 C13 -5.85(13) . . . . ?
C11 C9 C10 C14 -134.37(11) . . . . ?
C12 C9 C10 O3 -121.79(9) . . . . ?
C12 C9 C10 C13 122.21(10) . . . . ?
C12 C9 C10 C14 -6.32(13) . . . . ?
B1 O2 C9 C10 6.26(10) . . . . ?
B1 O2 C9 C11 -114.87(9) . . . . ?
B1 O2 C9 C12 127.60(9) . . . . ?
B1 O3 C10 C9 2.79(10) . . . . ?
B1 O3 C10 C13 123.93(9) . . . . ?
B1 O3 C10 C14 -118.35(9) . . . . ?
B1 N2 C5 C4 -46.47(13) . . . . ?
B1 N2 C5 C6 133.36(10) . . . . ?
B1 N2 C8 O1 173.38(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s20djl11
_database_code_depnum_ccdc_archive 'CCDC 2195334'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H48 Cu N3 O, C6 H6'
_chemical_formula_sum            'C38 H54 Cu N3 O'
_chemical_formula_weight         632.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.54930(10)
_cell_length_b                   16.05570(10)
_cell_length_c                   19.4851(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.4500(10)
_cell_angle_gamma                90
_cell_volume                     3602.27(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14996
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9220
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.072
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6672
_reflns_number_total             7138
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.257
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.031
_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)+(0.0407P)²+1.4525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          
;
1 guest molecule of benzene was present in the asymmetric unit 
and it was refined subject as 2 components, each treated as a 
rigid hexagon, to account for 60:40 disorder. 
;
_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. Others
 Fixed Sof: C33A(0.4) H33A(0.4) C34A(0.4) H34A(0.4) C35A(0.4) H35A(0.4)
 C36A(0.4) H36A(0.4) C37A(0.4) H37A(0.4) C38A(0.4) H38A(0.4) C33(0.6) H33(0.6)
 C34(0.6) H34(0.6) C35(0.6) H35(0.6) C36(0.6) H36(0.6) C37(0.6) H37(0.6)
 C38(0.6) H38(0.6)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C32(H32), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38)
3.d Fitted hexagon refined as free rotating group:
 C33A(C34A,C35A,C36A,C37A,C38A), C33(C34,C35,C36,C37,C38)
3.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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
Cu1 Cu 0.20326(2) 0.76479(2) 0.54050(2) 0.02054(7) Uani 1 1 d . . . . .
O1 O 0.12146(11) 0.75581(8) 0.33727(5) 0.0452(3) Uani 1 1 d . . . . .
N1 N 0.27680(9) 0.79090(6) 0.68265(5) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.36989(9) 0.68591(6) 0.62907(5) 0.0185(2) Uani 1 1 d . . . . .
N3 N 0.12430(10) 0.77969(7) 0.45423(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.28959(10) 0.74642(7) 0.62562(6) 0.0174(2) Uani 1 1 d . . . . .
C2 C 0.34421(12) 0.77698(8) 0.74899(6) 0.0233(3) Uani 1 1 d . . . . .
H2A H 0.2967 0.7900 0.7865 0.028 Uiso 1 1 calc R . . . .
H2B H 0.4114 0.8134 0.7526 0.028 Uiso 1 1 calc R . . . .
C3 C 0.38330(12) 0.68709(8) 0.75423(6) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.4358 0.6796 0.7951 0.029 Uiso 1 1 calc R . . . .
H3B H 0.3166 0.6512 0.7581 0.029 Uiso 1 1 calc R . . . .
C4 C 0.44393(11) 0.66363(8) 0.69117(6) 0.0242(3) Uani 1 1 d . . . . .
H4A H 0.5175 0.6928 0.6913 0.029 Uiso 1 1 calc R . . . .
H4B H 0.4594 0.6042 0.6914 0.029 Uiso 1 1 calc R . . . .
C5 C 0.19264(10) 0.85735(7) 0.67970(6) 0.0193(2) Uani 1 1 d . . . . .
C6 C 0.08108(11) 0.84091(8) 0.70012(6) 0.0235(2) Uani 1 1 d . . . . .
C7 C 0.00140(11) 0.90620(9) 0.69745(7) 0.0274(3) Uani 1 1 d . . . . .
H7 H -0.0730 0.8971 0.7111 0.033 Uiso 1 1 calc R . . . .
C8 C 0.03128(12) 0.98436(8) 0.67483(7) 0.0275(3) Uani 1 1 d . . . . .
H8 H -0.0232 1.0271 0.6729 0.033 Uiso 1 1 calc R . . . .
C9 C 0.14181(11) 0.99917(8) 0.65513(7) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.1607 1.0518 0.6396 0.029 Uiso 1 1 calc R . . . .
C10 C 0.22545(11) 0.93639(8) 0.65819(6) 0.0209(2) Uani 1 1 d . . . . .
C11 C 0.04511(12) 0.75464(8) 0.72258(8) 0.0288(3) Uani 1 1 d . . . . .
H11 H 0.1158 0.7211 0.7307 0.035 Uiso 1 1 calc R . . . .
C12 C -0.0319(2) 0.71231(13) 0.66650(10) 0.0614(6) Uani 1 1 d . . . . .
H12A H -0.1042 0.7418 0.6598 0.092 Uiso 1 1 calc GR . . . .
H12B H -0.0465 0.6559 0.6798 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.0061 0.7124 0.6244 0.092 Uiso 1 1 calc GR . . . .
C13 C -0.0145(3) 0.75672(12) 0.78875(10) 0.0677(7) Uani 1 1 d . . . . .
H13A H 0.0348 0.7840 0.8238 0.101 Uiso 1 1 calc GR . . . .
H13B H -0.0298 0.7008 0.8030 0.101 Uiso 1 1 calc GR . . . .
H13C H -0.0863 0.7866 0.7816 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.34684(11) 0.95607(8) 0.63827(7) 0.0271(3) Uani 1 1 d . . . . .
H14 H 0.3958 0.9073 0.6491 0.032 Uiso 1 1 calc R . . . .
C15 C 0.34664(16) 0.97245(11) 0.56105(9) 0.0442(4) Uani 1 1 d . . . . .
H15A H 0.3151 0.9250 0.5361 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.4247 0.9821 0.5493 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.2999 1.0206 0.5492 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.39936(13) 1.02974(11) 0.67928(10) 0.0440(4) Uani 1 1 d . . . . .
H16A H 0.3538 1.0787 0.6686 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.4775 1.0388 0.6674 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.3998 1.0180 0.7276 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.38201(11) 0.63873(7) 0.56685(6) 0.0200(2) Uani 1 1 d . . . . .
C18 C 0.31099(11) 0.56900(8) 0.55346(7) 0.0239(3) Uani 1 1 d . . . . .
C19 C 0.32082(13) 0.52713(9) 0.49131(7) 0.0301(3) Uani 1 1 d . . . . .
H19 H 0.2741 0.4810 0.4807 0.036 Uiso 1 1 calc R . . . .
C20 C 0.39872(13) 0.55311(9) 0.44542(7) 0.0324(3) Uani 1 1 d . . . . .
H20 H 0.4038 0.5246 0.4042 0.039 Uiso 1 1 calc R . . . .
C21 C 0.46908(13) 0.62116(9) 0.46045(7) 0.0302(3) Uani 1 1 d . . . . .
H21 H 0.5220 0.6376 0.4294 0.036 Uiso 1 1 calc R . . . .
C22 C 0.46215(11) 0.66580(8) 0.52148(6) 0.0240(3) Uani 1 1 d . . . . .
C23 C 0.22617(12) 0.53896(9) 0.60388(7) 0.0302(3) Uani 1 1 d . . . . .
H23 H 0.2230 0.5812 0.6400 0.036 Uiso 1 1 calc R . . . .
C24 C 0.10390(15) 0.52870(13) 0.56927(11) 0.0527(5) Uani 1 1 d . . . . .
H24A H 0.0804 0.5795 0.5463 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.0510 0.5159 0.6034 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.1034 0.4842 0.5363 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.26719(17) 0.45733(11) 0.63819(9) 0.0457(4) Uani 1 1 d . . . . .
H25A H 0.2683 0.4143 0.6040 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.2151 0.4418 0.6721 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.3439 0.4646 0.6600 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.54007(13) 0.74082(9) 0.53711(7) 0.0301(3) Uani 1 1 d . . . . .
H26 H 0.5127 0.7690 0.5775 0.036 Uiso 1 1 calc R . . . .
C27 C 0.5339(2) 0.80309(11) 0.47817(10) 0.0565(5) Uani 1 1 d . . . . .
H27A H 0.5666 0.7787 0.4391 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.5769 0.8522 0.4921 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.4543 0.8177 0.4661 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.66522(14) 0.71303(12) 0.55555(11) 0.0489(4) Uani 1 1 d . . . . .
H28A H 0.6675 0.6761 0.5944 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.7127 0.7609 0.5668 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.6940 0.6846 0.5170 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.00946(12) 0.81863(9) 0.44491(7) 0.0296(3) Uani 1 1 d . . . . .
H29 H 0.0053 0.8503 0.4018 0.036 Uiso 1 1 calc R . . . .
C30 C -0.00631(18) 0.87899(13) 0.50346(9) 0.0560(5) Uani 1 1 d . . . . .
H30A H -0.0020 0.8492 0.5463 0.084 Uiso 1 1 calc GR . . . .
H30B H -0.0807 0.9056 0.4963 0.084 Uiso 1 1 calc GR . . . .
H30C H 0.0538 0.9204 0.5048 0.084 Uiso 1 1 calc GR . . . .
C31 C -0.08478(16) 0.75295(13) 0.43926(9) 0.0503(4) Uani 1 1 d . . . . .
H31A H -0.0703 0.7148 0.4030 0.075 Uiso 1 1 calc GR . . . .
H31B H -0.1588 0.7792 0.4292 0.075 Uiso 1 1 calc GR . . . .
H31C H -0.0849 0.7232 0.4820 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.16645(14) 0.75151(10) 0.39725(8) 0.0363(3) Uani 1 1 d . . . . .
H32 H 0.2384 0.7254 0.4028 0.044 Uiso 1 1 calc R . . . .
C33A C 0.1913(7) 0.5541(5) 0.2768(3) 0.048(2) Uani 0.4 1 d . . P A 2
H33A H 0.1824 0.5777 0.3197 0.058 Uiso 0.4 1 calc R . P A 2
C34A C 0.2267(11) 0.4717(5) 0.2722(4) 0.049(2) Uani 0.4 1 d G . P A 2
H34A H 0.2416 0.4402 0.3119 0.059 Uiso 0.4 1 calc R . P A 2
C35A C 0.2399(14) 0.4364(5) 0.2081(5) 0.052(3) Uani 0.4 1 d G . P A 2
H35A H 0.2637 0.3813 0.2050 0.063 Uiso 0.4 1 calc R . P A 2
C36A C 0.2177(12) 0.4836(6) 0.1487(4) 0.050(2) Uani 0.4 1 d G . P A 2
H36A H 0.2265 0.4599 0.1058 0.060 Uiso 0.4 1 calc R . P A 2
C37A C 0.1823(8) 0.5660(6) 0.1534(3) 0.053(2) Uani 0.4 1 d G . P A 2
H37A H 0.1674 0.5975 0.1136 0.063 Uiso 0.4 1 calc R . P A 2
C38A C 0.1690(6) 0.6012(3) 0.2174(4) 0.046(2) Uani 0.4 1 d G . P A 2
H38A H 0.1453 0.6564 0.2205 0.055 Uiso 0.4 1 calc R . P A 2
C33 C 0.1779(4) 0.5744(3) 0.2551(2) 0.0411(13) Uani 0.6 1 d . . P B 1
H33 H 0.1605 0.6112 0.2896 0.049 Uiso 0.6 1 calc R . P B 1
C34 C 0.2127(7) 0.4935(4) 0.2717(2) 0.0441(12) Uani 0.6 1 d G . P B 1
H34 H 0.2184 0.4762 0.3173 0.053 Uiso 0.6 1 calc R . P B 1
C35 C 0.2388(9) 0.4385(3) 0.2200(3) 0.0454(16) Uani 0.6 1 d G . P B 1
H35 H 0.2621 0.3844 0.2311 0.055 Uiso 0.6 1 calc R . P B 1
C36 C 0.2302(8) 0.4644(4) 0.1517(3) 0.0519(17) Uani 0.6 1 d G . P B 1
H36 H 0.2477 0.4276 0.1171 0.062 Uiso 0.6 1 calc R . P B 1
C37 C 0.1955(6) 0.5453(4) 0.13510(18) 0.0519(14) Uani 0.6 1 d G . P B 1
H37 H 0.1897 0.5626 0.0894 0.062 Uiso 0.6 1 calc R . P B 1
C38 C 0.1693(4) 0.6003(2) 0.1868(3) 0.0481(14) Uani 0.6 1 d G . P B 1
H38 H 0.1461 0.6544 0.1757 0.058 Uiso 0.6 1 calc R . P B 1


_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
Cu1 N3 1.8645(10) . ?
Cu1 C1 1.8909(12) . ?
O1 C32 1.2436(18) . ?
N1 C1 1.3388(15) . ?
N1 C2 1.4733(14) . ?
N1 C5 1.4414(15) . ?
N2 C1 1.3413(15) . ?
N2 C4 1.4706(14) . ?
N2 C17 1.4456(15) . ?
N3 C29 1.4648(17) . ?
N3 C32 1.3261(19) . ?
C2 C3 1.5133(17) . ?
C3 C4 1.5085(18) . ?
C5 C6 1.4028(18) . ?
C5 C10 1.3978(17) . ?
C6 C7 1.3932(18) . ?
C6 C11 1.5201(18) . ?
C7 C8 1.383(2) . ?
C8 C9 1.3818(19) . ?
C9 C10 1.3942(17) . ?
C10 C14 1.5167(18) . ?
C11 C12 1.515(2) . ?
C11 C13 1.508(2) . ?
C14 C15 1.527(2) . ?
C14 C16 1.527(2) . ?
C17 C18 1.4004(18) . ?
C17 C22 1.3977(18) . ?
C18 C19 1.3974(18) . ?
C18 C23 1.5187(19) . ?
C19 C20 1.381(2) . ?
C20 C21 1.379(2) . ?
C21 C22 1.3961(18) . ?
C22 C26 1.5203(19) . ?
C23 C24 1.526(2) . ?
C23 C25 1.530(2) . ?
C26 C27 1.520(2) . ?
C26 C28 1.529(2) . ?
C29 C30 1.519(2) . ?
C29 C31 1.513(2) . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?

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
N3 Cu1 C1 176.89(5) . . ?
C1 N1 C2 124.23(10) . . ?
C1 N1 C5 118.64(10) . . ?
C5 N1 C2 117.13(9) . . ?
C1 N2 C4 124.97(10) . . ?
C1 N2 C17 116.68(9) . . ?
C17 N2 C4 118.34(9) . . ?
C29 N3 Cu1 122.78(9) . . ?
C32 N3 Cu1 121.69(10) . . ?
C32 N3 C29 115.44(11) . . ?
N1 C1 Cu1 124.08(9) . . ?
N1 C1 N2 117.72(10) . . ?
N2 C1 Cu1 118.20(8) . . ?
N1 C2 C3 109.79(10) . . ?
C4 C3 C2 109.76(10) . . ?
N2 C4 C3 109.41(10) . . ?
C6 C5 N1 118.73(11) . . ?
C10 C5 N1 119.09(11) . . ?
C10 C5 C6 122.16(11) . . ?
C5 C6 C11 122.05(11) . . ?
C7 C6 C5 117.80(12) . . ?
C7 C6 C11 120.12(12) . . ?
C8 C7 C6 120.95(12) . . ?
C9 C8 C7 120.23(12) . . ?
C8 C9 C10 121.04(12) . . ?
C5 C10 C14 122.91(11) . . ?
C9 C10 C5 117.78(12) . . ?
C9 C10 C14 119.31(11) . . ?
C12 C11 C6 111.05(13) . . ?
C13 C11 C6 112.27(13) . . ?
C13 C11 C12 110.18(16) . . ?
C10 C14 C15 110.93(12) . . ?
C10 C14 C16 111.42(11) . . ?
C16 C14 C15 110.63(13) . . ?
C18 C17 N2 118.79(11) . . ?
C22 C17 N2 118.65(11) . . ?
C22 C17 C18 122.53(11) . . ?
C17 C18 C23 122.09(11) . . ?
C19 C18 C17 117.40(12) . . ?
C19 C18 C23 120.51(12) . . ?
C20 C19 C18 121.10(13) . . ?
C21 C20 C19 120.29(12) . . ?
C20 C21 C22 121.04(13) . . ?
C17 C22 C26 122.03(11) . . ?
C21 C22 C17 117.62(12) . . ?
C21 C22 C26 120.35(12) . . ?
C18 C23 C24 111.70(13) . . ?
C18 C23 C25 111.18(12) . . ?
C24 C23 C25 110.20(14) . . ?
C22 C26 C27 112.18(13) . . ?
C22 C26 C28 110.48(12) . . ?
C27 C26 C28 110.94(15) . . ?
N3 C29 C30 109.84(11) . . ?
N3 C29 C31 110.53(13) . . ?
C31 C29 C30 111.83(15) . . ?
O1 C32 N3 127.90(14) . . ?
C34A C33A C38A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C34 C33 C38 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C33 120.0 . . ?



