# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2308211'
loop_
_audit_author_name
_audit_author_address
'Lihua Chen'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H54 N6 O3, C H Cl3'
_chemical_formula_sum            'C73 H55 Cl3 N6 O3'
_chemical_formula_weight         1170.58

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.6915(5)
_cell_length_b                   14.7339(3)
_cell_length_c                   15.6091(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5678.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      67.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   0.6359
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.921
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58493
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         68.217
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10368
_reflns_number_gt                9092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+2.0986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(8)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         10368
_refine_ls_number_parameters     769
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.34605(10) 1.15338(17) 0.66232(17) 0.1003(7) Uani 1 1 d . . . . .
O1 O 0.39386(14) 0.7326(2) 0.3985(2) 0.0438(8) Uani 1 1 d . . . . .
N1 N 0.61912(17) 0.5504(3) 0.3013(3) 0.0445(10) Uani 1 1 d . . . . .
C1 C 0.5746(2) 0.5104(3) 0.3317(3) 0.0405(11) Uani 1 1 d . . . . .
C11 C 0.5712(3) 0.2468(4) 0.4204(4) 0.0558(14) Uani 1 1 d . . . . .
H11 H 0.537839 0.278142 0.413222 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5715(3) 0.1634(4) 0.4620(4) 0.0630(16) Uani 1 1 d . . . . .
H12 H 0.538655 0.137396 0.481831 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6198(3) 0.1186(4) 0.4741(4) 0.0624(18) Uani 1 1 d . . . . .
C14 C 0.6667(3) 0.1531(5) 0.4400(4) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.699591 0.120261 0.445536 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6661(3) 0.2356(4) 0.3973(5) 0.0636(17) Uani 1 1 d . . . . .
H15 H 0.698631 0.258658 0.373225 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6006(3) 0.0345(4) 0.6029(4) 0.0580(15) Uani 1 1 d . . . . .
H16A H 0.578209 -0.020805 0.609344 0.070 Uiso 1 1 calc R U . . .
H16B H 0.576954 0.087924 0.612058 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6447(2) 0.0341(3) 0.6682(3) 0.0397(11) Uani 1 1 d . . . . .
C18 C 0.6625(2) -0.0503(3) 0.6982(4) 0.0493(13) Uani 1 1 d . . . . .
H18 H 0.644838 -0.103764 0.678967 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7048(3) -0.0577(4) 0.7547(4) 0.0540(15) Uani 1 1 d . . . . .
H19 H 0.716573 -0.115854 0.773234 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7301(2) 0.0197(4) 0.7845(4) 0.0507(13) Uani 1 1 d . . . . .
H20 H 0.759261 0.015009 0.823983 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7129(2) 0.1046(4) 0.7565(3) 0.0412(11) Uani 1 1 d . . . . .
H21 H 0.730124 0.157581 0.778067 0.049 Uiso 1 1 calc R U . . .
C22 C 0.67068(18) 0.1135(3) 0.6972(3) 0.0341(10) Uani 1 1 d . . . . .
C23 C 0.65705(18) 0.2063(3) 0.6660(3) 0.0329(9) Uani 1 1 d . . . . .
C24 C 0.69754(18) 0.2608(3) 0.6326(3) 0.0328(9) Uani 1 1 d . . . . .
H24 H 0.733472 0.238342 0.627586 0.039 Uiso 1 1 calc R U . . .
C25 C 0.68524(18) 0.3484(3) 0.6066(3) 0.0301(9) Uani 1 1 d . . . . .
C26 C 0.63272(17) 0.3865(3) 0.6118(3) 0.0269(8) Uani 1 1 d . . . . .
C27 C 0.59265(18) 0.3283(3) 0.6448(3) 0.0325(9) Uani 1 1 d . . . . .
H27 H 0.556324 0.349169 0.648269 0.039 Uiso 1 1 calc DR U . . .
C28 C 0.60456(18) 0.2428(3) 0.6719(3) 0.0348(10) Uani 1 1 d . . . . .
H28 H 0.576482 0.206611 0.695633 0.042 Uiso 1 1 calc R U . . .
C29 C 0.63698(16) 0.4779(3) 0.5766(3) 0.0270(8) Uani 1 1 d . . . . .
C30 C 0.69190(17) 0.4903(3) 0.5525(3) 0.0275(8) Uani 1 1 d . . . . .
C31 C 0.71250(16) 0.5721(3) 0.5170(3) 0.0271(8) Uani 1 1 d . . . . .
C32 C 0.67382(17) 0.6400(3) 0.4980(3) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.61900(16) 0.6350(3) 0.5239(3) 0.0261(8) Uani 1 1 d . . . . .
C34 C 0.60165(16) 0.5533(3) 0.5635(3) 0.0257(8) Uani 1 1 d . . . . .
C35 C 0.57394(16) 0.6984(3) 0.5277(3) 0.0258(8) Uani 1 1 d . . . . .
C36 C 0.56478(17) 0.7908(3) 0.5111(3) 0.0294(9) Uani 1 1 d . . . . .
H36 H 0.593383 0.827463 0.489619 0.035 Uiso 1 1 calc R U . . .
C37 C 0.51429(17) 0.8290(3) 0.5258(3) 0.0300(9) Uani 1 1 d . . . . .
H37 H 0.508843 0.891281 0.512784 0.036 Uiso 1 1 calc R U . . .
C38 C 0.47086(16) 0.7785(3) 0.5595(3) 0.0285(8) Uani 1 1 d . . . . .
C39 C 0.47962(17) 0.6882(3) 0.5814(3) 0.0288(8) Uani 1 1 d . . . . .
H39 H 0.451422 0.652960 0.606121 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53053(15) 0.6501(3) 0.5665(3) 0.0255(8) Uani 1 1 d . . . . .
C41 C 0.41683(17) 0.8219(3) 0.5733(3) 0.0306(9) Uani 1 1 d . . . . .
C42 C 0.39791(18) 0.8357(3) 0.6564(3) 0.0357(10) Uani 1 1 d . . . . .
H42 H 0.419036 0.815826 0.703662 0.043 Uiso 1 1 calc R U . . .
C43 C 0.34826(19) 0.8784(4) 0.6710(4) 0.0431(11) Uani 1 1 d . . . . .
H43 H 0.335868 0.887448 0.727979 0.052 Uiso 1 1 calc R U . . .
C44 C 0.31742(19) 0.9071(3) 0.6034(4) 0.0423(11) Uani 1 1 d . . . . .
H44 H 0.283880 0.936818 0.613424 0.051 Uiso 1 1 calc R U . . .
C45 C 0.33524(18) 0.8927(3) 0.5203(3) 0.0399(11) Uani 1 1 d . . . . .
H45 H 0.313561 0.912429 0.473636 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4002(2) 0.8294(3) 0.4133(3) 0.0405(11) Uani 1 1 d . . . . .
H46A H 0.376857 0.863972 0.373419 0.049 Uiso 1 1 calc R U . . .
H46B H 0.438313 0.847516 0.403236 0.049 Uiso 1 1 calc R U . . .
C47 C 0.75525(17) 0.6937(3) 0.4558(3) 0.0277(8) Uani 1 1 d . . . . .
C48 C 0.76572(16) 0.6086(3) 0.4942(3) 0.0270(8) Uani 1 1 d . . . . .
C49 C 0.82031(17) 0.5847(3) 0.5035(3) 0.0317(9) Uani 1 1 d . . . . .
H49 H 0.829680 0.529821 0.531775 0.038 Uiso 1 1 calc R U . . .
C50 C 0.86085(17) 0.6408(3) 0.4717(3) 0.0324(9) Uani 1 1 d . . . . .
H50 H 0.897610 0.623451 0.479120 0.039 Uiso 1 1 calc R U . . .
C51 C 0.84902(17) 0.7226(3) 0.4288(3) 0.0289(9) Uani 1 1 d . . . . .
C52 C 0.79571(17) 0.7492(3) 0.4226(3) 0.0304(9) Uani 1 1 d . . . . .
H52 H 0.786606 0.805004 0.395790 0.037 Uiso 1 1 calc R U . . .
C53 C 0.89158(17) 0.7825(3) 0.3907(3) 0.0337(9) Uani 1 1 d . . . . .
C54 C 0.91840(18) 0.7569(3) 0.3150(3) 0.0383(10) Uani 1 1 d . . . . .
C55 C 0.9555(2) 0.8164(4) 0.2777(4) 0.0519(14) Uani 1 1 d . . . . .
H55 H 0.974074 0.799073 0.226936 0.062 Uiso 1 1 calc R U . . .
C56 C 0.9656(2) 0.9006(5) 0.3141(5) 0.0633(17) Uani 1 1 d . . . . .
H56 H 0.990756 0.940852 0.288097 0.076 Uiso 1 1 calc R U . . .
C57 C 0.9393(2) 0.9255(4) 0.3877(5) 0.0577(15) Uani 1 1 d . . . . .
H57 H 0.946444 0.982848 0.413125 0.069 Uiso 1 1 calc R U . . .
C58 C 0.9020(2) 0.8667(3) 0.4253(4) 0.0446(12) Uani 1 1 d . . . . .
H58 H 0.883496 0.884943 0.475736 0.054 Uiso 1 1 calc R U . . .
C59 C 0.9044(2) 0.6704(4) 0.2699(3) 0.0460(12) Uani 1 1 d . . . . .
H59A H 0.934161 0.652420 0.230940 0.055 Uiso 1 1 calc R U . . .
H59B H 0.898685 0.621075 0.311988 0.055 Uiso 1 1 calc R U . . .
C60 C 0.8109(2) 0.6330(4) 0.2367(3) 0.0443(12) Uani 1 1 d . . . . .
C61 C 0.7616(2) 0.6718(4) 0.2148(3) 0.0472(12) Uani 1 1 d . . . . .
H61 H 0.760595 0.728833 0.186428 0.057 Uiso 1 1 calc R U . . .
C62 C 0.7137(2) 0.6271(4) 0.2343(4) 0.0485(13) Uani 1 1 d . . . . .
H62 H 0.679976 0.654989 0.221380 0.058 Uiso 1 1 calc R U . . .
C63 C 0.7144(2) 0.5416(4) 0.2729(3) 0.0447(12) Uani 1 1 d . . . . .
C64 C 0.7648(2) 0.5003(4) 0.2876(4) 0.0463(12) Uani 1 1 d . . . . .
H64 H 0.766035 0.440338 0.309766 0.056 Uiso 1 1 calc R U . . .
C65 C 0.8123(2) 0.5454(4) 0.2703(3) 0.0450(12) Uani 1 1 d . . . . .
H65 H 0.846032 0.516781 0.281354 0.054 Uiso 1 1 calc R U . . .
C66 C 0.51529(17) 0.5084(3) 0.6457(3) 0.0307(9) Uani 1 1 d . . . . .
H66A H 0.495068 0.548698 0.685104 0.037 Uiso 1 1 calc R U . . .
H66B H 0.539718 0.470073 0.680606 0.037 Uiso 1 1 calc DR U . . .
C67 C 0.47524(19) 0.4476(3) 0.5978(3) 0.0409(11) Uani 1 1 d . . . . .
H67A H 0.457206 0.407092 0.638614 0.061 Uiso 1 1 calc R U . . .
H67B H 0.494742 0.411413 0.555133 0.061 Uiso 1 1 calc R U . . .
H67C H 0.448111 0.485396 0.569035 0.061 Uiso 1 1 calc R U . . .
C68 C 0.77164(18) 0.3814(3) 0.5317(3) 0.0370(10) Uani 1 1 d . . . . .
H68A H 0.782743 0.425885 0.487552 0.044 Uiso 1 1 calc R U . . .
H68B H 0.765912 0.322328 0.502906 0.044 Uiso 1 1 calc R U . . .
C69 C 0.8169(2) 0.3716(3) 0.5966(4) 0.0463(12) Uani 1 1 d . . . . .
H69A H 0.850194 0.353132 0.567255 0.070 Uiso 1 1 calc R U . . .
H69B H 0.806938 0.325394 0.638977 0.070 Uiso 1 1 calc R U . . .
H69C H 0.822746 0.429760 0.625518 0.070 Uiso 1 1 calc R U . . .
C70 C 0.67809(19) 0.7857(3) 0.4073(3) 0.0343(10) Uani 1 1 d . . . . .
H70A H 0.638721 0.775863 0.399694 0.041 Uiso 1 1 calc R U . . .
H70B H 0.695079 0.786305 0.349834 0.041 Uiso 1 1 calc R U . . .
C71 C 0.6875(2) 0.8771(3) 0.4509(4) 0.0481(13) Uani 1 1 d . . . . .
H71A H 0.667373 0.924405 0.420256 0.072 Uiso 1 1 calc R U . . .
H71B H 0.726213 0.891521 0.450002 0.072 Uiso 1 1 calc R U . . .
H71C H 0.674851 0.874041 0.510320 0.072 Uiso 1 1 calc R U . . .
C72 C 0.4069(3) 1.0969(5) 0.6769(5) 0.0696(18) Uani 1 1 d . . . . .
H72 H 0.405842 1.038722 0.643938 0.083 Uiso 1 1 calc R U . . .
C01C C 0.38454(17) 0.8495(3) 0.5041(3) 0.0329(9) Uani 1 1 d . . . . .
Cl2 Cl 0.41691(10) 1.07163(17) 0.78595(16) 0.0987(7) Uani 1 1 d . . . . .
O2 O 0.85527(16) 0.6860(3) 0.2214(2) 0.0497(9) Uani 1 1 d . . . . .
N2 N 0.66554(19) 0.4117(3) 0.3275(3) 0.0489(11) Uani 1 1 d . . . . .
C2 C 0.6181(2) 0.3785(4) 0.3549(4) 0.0486(13) Uani 1 1 d . . . . .
Cl3 Cl 0.45993(12) 1.1635(3) 0.6376(2) 0.1670(19) Uani 1 1 d . . . . .
O3 O 0.6230(3) 0.0376(3) 0.5179(3) 0.0830(17) Uani 1 1 d . . . . .
N3 N 0.57143(18) 0.4239(3) 0.3573(3) 0.0462(10) Uani 1 1 d . . . . .
C3 C 0.6639(2) 0.4991(4) 0.3007(3) 0.0449(12) Uani 1 1 d . . . . .
N4 N 0.54753(14) 0.5636(2) 0.5876(2) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.5262(2) 0.5680(4) 0.3417(3) 0.0399(11) Uani 1 1 d . . . . .
N5 N 0.72037(14) 0.4112(2) 0.5700(3) 0.0311(8) Uani 1 1 d . . . . .
C5 C 0.5284(2) 0.6610(4) 0.3221(3) 0.0399(10) Uani 1 1 d . . . . .
H5 H 0.560303 0.685459 0.297248 0.048 Uiso 1 1 calc R U . . .
N6 N 0.70072(14) 0.7117(2) 0.4575(2) 0.0299(8) Uani 1 1 d . . . . .
C6 C 0.4850(2) 0.7176(4) 0.3383(3) 0.0397(10) Uani 1 1 d . . . . .
H6 H 0.486969 0.780163 0.323943 0.048 Uiso 1 1 calc R U . . .
C7 C 0.43836(19) 0.6820(4) 0.3759(3) 0.0382(10) Uani 1 1 d . . . . .
C8 C 0.4340(2) 0.5894(4) 0.3899(3) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.400958 0.564785 0.410601 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4772(2) 0.5330(4) 0.3741(3) 0.0419(11) Uani 1 1 d . . . . .
H9 H 0.474039 0.469789 0.385227 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6181(2) 0.2850(4) 0.3896(4) 0.0505(13) 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
Cl1 C72 1.733(7) . ?
O1 C7 1.374(6) . ?
O1 C46 1.454(6) . ?
N1 C1 1.334(7) . ?
N1 C3 1.339(6) . ?
C1 N3 1.339(7) . ?
C1 C4 1.474(7) . ?
C11 C10 1.376(9) . ?
C11 C12 1.390(9) . ?
C12 C13 1.376(10) . ?
C13 C14 1.370(11) . ?
C13 O3 1.377(8) . ?
C14 C15 1.386(11) . ?
C15 C10 1.395(8) . ?
C16 O3 1.438(9) . ?
C16 C17 1.492(9) . ?
C17 C18 1.400(7) . ?
C17 C22 1.408(7) . ?
C18 C19 1.370(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.391(7) . ?
C21 C22 1.401(7) . ?
C22 C23 1.490(6) . ?
C23 C24 1.384(6) . ?
C23 C28 1.406(6) . ?
C24 C25 1.387(6) . ?
C25 N5 1.391(6) . ?
C25 C26 1.416(6) . ?
C26 C27 1.408(6) . ?
C26 C29 1.457(6) . ?
C27 C28 1.360(6) . ?
C29 C30 1.419(6) . ?
C29 C34 1.427(6) . ?
C30 N5 1.388(5) . ?
C30 C31 1.421(6) . ?
C31 C32 1.415(6) . ?
C31 C48 1.464(6) . ?
C32 N6 1.398(5) . ?
C32 C33 1.415(6) . ?
C33 C34 1.419(6) . ?
C33 C35 1.454(6) . ?
C34 N4 1.397(5) . ?
C35 C36 1.405(6) . ?
C35 C40 1.422(6) . ?
C36 C37 1.387(6) . ?
C37 C38 1.407(6) . ?
C38 C39 1.390(6) . ?
C38 C41 1.495(6) . ?
C39 C40 1.396(6) . ?
C40 N4 1.382(5) . ?
C41 C42 1.394(7) . ?
C41 C01C 1.402(6) . ?
C42 C43 1.396(7) . ?
C43 C44 1.368(8) . ?
C44 C45 1.386(8) . ?
C45 C01C 1.396(6) . ?
C46 C01C 1.499(7) . ?
C47 N6 1.373(5) . ?
C47 C52 1.391(6) . ?
C47 C48 1.413(6) . ?
C48 C49 1.401(6) . ?
C49 C50 1.389(6) . ?
C50 C51 1.410(6) . ?
C51 C52 1.377(6) . ?
C51 C53 1.496(6) . ?
C53 C58 1.377(7) . ?
C53 C54 1.405(7) . ?
C54 C55 1.396(7) . ?
C54 C59 1.497(8) . ?
C55 C56 1.387(10) . ?
C56 C57 1.370(10) . ?
C57 C58 1.393(7) . ?
C59 O2 1.447(6) . ?
C60 O2 1.367(7) . ?
C60 C61 1.388(8) . ?
C60 C65 1.394(8) . ?
C61 C62 1.388(8) . ?
C62 C63 1.396(8) . ?
C63 C64 1.403(7) . ?
C63 C3 1.462(8) . ?
C64 C65 1.374(8) . ?
C66 N4 1.454(5) . ?
C66 C67 1.529(6) . ?
C68 N5 1.467(5) . ?
C68 C69 1.514(7) . ?
C70 N6 1.454(5) . ?
C70 C71 1.526(7) . ?
C72 Cl3 1.747(8) . ?
C72 Cl2 1.759(9) . ?
N2 C2 1.339(8) . ?
N2 C3 1.354(8) . ?
C2 N3 1.334(7) . ?
C2 C10 1.481(8) . ?
C4 C5 1.406(8) . ?
C4 C9 1.409(7) . ?
C5 C6 1.379(7) . ?
C6 C7 1.395(7) . ?
C7 C8 1.386(8) . ?
C8 C9 1.375(7) . ?

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
C7 O1 C46 119.1(4) . . ?
C1 N1 C3 115.6(5) . . ?
N1 C1 N3 125.1(5) . . ?
N1 C1 C4 116.8(5) . . ?
N3 C1 C4 117.9(5) . . ?
C10 C11 C12 121.2(6) . . ?
C13 C12 C11 119.6(7) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 O3 117.8(6) . . ?
C12 C13 O3 122.1(7) . . ?
C13 C14 C15 120.2(6) . . ?
C14 C15 C10 120.5(7) . . ?
O3 C16 C17 110.5(5) . . ?
C18 C17 C22 119.1(5) . . ?
C18 C17 C16 117.5(5) . . ?
C22 C17 C16 123.3(4) . . ?
C19 C18 C17 121.7(5) . . ?
C18 C19 C20 119.7(5) . . ?
C19 C20 C21 119.9(5) . . ?
C20 C21 C22 121.2(5) . . ?
C21 C22 C17 118.3(4) . . ?
C21 C22 C23 118.0(4) . . ?
C17 C22 C23 123.7(4) . . ?
C24 C23 C28 118.0(4) . . ?
C24 C23 C22 119.5(4) . . ?
C28 C23 C22 122.5(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 N5 127.1(4) . . ?
C24 C25 C26 123.6(4) . . ?
N5 C25 C26 109.3(4) . . ?
C27 C26 C25 115.0(4) . . ?
C27 C26 C29 138.8(4) . . ?
C25 C26 C29 106.2(4) . . ?
C28 C27 C26 121.8(4) . . ?
C27 C28 C23 122.2(4) . . ?
C30 C29 C34 116.5(4) . . ?
C30 C29 C26 106.7(3) . . ?
C34 C29 C26 136.8(4) . . ?
N5 C30 C29 108.9(3) . . ?
N5 C30 C31 127.4(4) . . ?
C29 C30 C31 123.7(4) . . ?
C32 C31 C30 116.1(4) . . ?
C32 C31 C48 107.1(3) . . ?
C30 C31 C48 136.7(4) . . ?
N6 C32 C33 128.6(4) . . ?
N6 C32 C31 108.0(3) . . ?
C33 C32 C31 123.2(4) . . ?
C32 C33 C34 117.3(4) . . ?
C32 C33 C35 135.2(4) . . ?
C34 C33 C35 107.3(3) . . ?
N4 C34 C33 108.3(3) . . ?
N4 C34 C29 129.1(4) . . ?
C33 C34 C29 122.6(4) . . ?
C36 C35 C40 116.3(4) . . ?
C36 C35 C33 137.6(4) . . ?
C40 C35 C33 105.8(3) . . ?
C37 C36 C35 120.5(4) . . ?
C36 C37 C38 122.2(4) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 C41 120.9(4) . . ?
C37 C38 C41 120.5(4) . . ?
C38 C39 C40 118.9(4) . . ?
N4 C40 C39 127.2(4) . . ?
N4 C40 C35 109.5(3) . . ?
C39 C40 C35 123.3(4) . . ?
C42 C41 C01C 118.9(4) . . ?
C42 C41 C38 119.7(4) . . ?
C01C C41 C38 121.4(4) . . ?
C41 C42 C43 120.8(4) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C45 119.8(4) . . ?
C44 C45 C01C 121.1(5) . . ?
O1 C46 C01C 108.4(4) . . ?
N6 C47 C52 126.7(4) . . ?
N6 C47 C48 110.1(4) . . ?
C52 C47 C48 123.2(4) . . ?
C49 C48 C47 116.3(4) . . ?
C49 C48 C31 138.3(4) . . ?
C47 C48 C31 105.4(3) . . ?
C50 C49 C48 120.5(4) . . ?
C49 C50 C51 121.9(4) . . ?
C52 C51 C50 118.3(4) . . ?
C52 C51 C53 118.4(4) . . ?
C50 C51 C53 123.2(4) . . ?
C51 C52 C47 119.6(4) . . ?
C58 C53 C54 118.9(4) . . ?
C58 C53 C51 120.4(4) . . ?
C54 C53 C51 120.4(4) . . ?
C55 C54 C53 119.4(5) . . ?
C55 C54 C59 119.4(5) . . ?
C53 C54 C59 121.0(4) . . ?
C56 C55 C54 120.6(5) . . ?
C57 C56 C55 119.9(5) . . ?
C56 C57 C58 119.9(6) . . ?
C53 C58 C57 121.3(5) . . ?
O2 C59 C54 107.7(4) . . ?
O2 C60 C61 115.1(5) . . ?
O2 C60 C65 125.1(5) . . ?
C61 C60 C65 119.7(5) . . ?
C62 C61 C60 119.8(5) . . ?
C61 C62 C63 120.8(5) . . ?
C62 C63 C64 118.2(5) . . ?
C62 C63 C3 120.2(5) . . ?
C64 C63 C3 121.5(5) . . ?
C65 C64 C63 121.0(5) . . ?
C64 C65 C60 120.0(5) . . ?
N4 C66 C67 112.1(4) . . ?
N5 C68 C69 113.1(4) . . ?
N6 C70 C71 111.3(4) . . ?
Cl1 C72 Cl3 109.5(5) . . ?
Cl1 C72 Cl2 110.5(4) . . ?
Cl3 C72 Cl2 110.7(4) . . ?
C45 C01C C41 119.2(4) . . ?
C45 C01C C46 119.1(4) . . ?
C41 C01C C46 121.6(4) . . ?
C60 O2 C59 119.4(4) . . ?
C2 N2 C3 114.8(5) . . ?
N3 C2 N2 125.6(5) . . ?
N3 C2 C10 117.1(5) . . ?
N2 C2 C10 117.2(5) . . ?
C13 O3 C16 117.6(4) . . ?
C2 N3 C1 114.7(5) . . ?
N1 C3 N2 124.1(5) . . ?
N1 C3 C63 117.7(5) . . ?
N2 C3 C63 118.2(5) . . ?
C40 N4 C34 109.1(3) . . ?
C40 N4 C66 119.8(3) . . ?
C34 N4 C66 129.1(3) . . ?
C5 C4 C9 117.9(5) . . ?
C5 C4 C1 120.5(5) . . ?
C9 C4 C1 121.6(5) . . ?
C30 N5 C25 108.9(3) . . ?
C30 N5 C68 127.4(4) . . ?
C25 N5 C68 120.4(3) . . ?
C6 C5 C4 121.4(5) . . ?
C47 N6 C32 109.2(3) . . ?
C47 N6 C70 120.8(3) . . ?
C32 N6 C70 128.8(4) . . ?
C5 C6 C7 119.4(5) . . ?
O1 C7 C8 115.5(4) . . ?
O1 C7 C6 124.4(5) . . ?
C8 C7 C6 120.0(4) . . ?
C9 C8 C7 120.5(5) . . ?
C8 C9 C4 120.6(5) . . ?
C11 C10 C15 118.2(6) . . ?
C11 C10 C2 120.5(5) . . ?
C15 C10 C2 121.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N3 -2.9(7) . . . . ?
C3 N1 C1 C4 173.8(4) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C11 C12 C13 C14 -4.7(9) . . . . ?
C11 C12 C13 O3 177.3(6) . . . . ?
C12 C13 C14 C15 3.7(9) . . . . ?
O3 C13 C14 C15 -178.2(5) . . . . ?
C13 C14 C15 C10 0.8(9) . . . . ?
O3 C16 C17 C18 -93.8(6) . . . . ?
O3 C16 C17 C22 82.9(6) . . . . ?
C22 C17 C18 C19 -0.4(8) . . . . ?
C16 C17 C18 C19 176.4(5) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C20 C21 C22 C17 1.9(7) . . . . ?
C20 C21 C22 C23 -176.0(4) . . . . ?
C18 C17 C22 C21 -1.2(7) . . . . ?
C16 C17 C22 C21 -177.8(5) . . . . ?
C18 C17 C22 C23 176.6(4) . . . . ?
C16 C17 C22 C23 0.0(7) . . . . ?
C21 C22 C23 C24 52.7(6) . . . . ?
C17 C22 C23 C24 -125.1(5) . . . . ?
C21 C22 C23 C28 -124.9(5) . . . . ?
C17 C22 C23 C28 57.3(7) . . . . ?
C28 C23 C24 C25 0.1(7) . . . . ?
C22 C23 C24 C25 -177.6(4) . . . . ?
C23 C24 C25 N5 -178.3(4) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
N5 C25 C26 C27 177.7(4) . . . . ?
C24 C25 C26 C29 -178.8(4) . . . . ?
N5 C25 C26 C29 -0.4(5) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C29 C26 C27 C28 179.1(5) . . . . ?
C26 C27 C28 C23 -2.2(7) . . . . ?
C24 C23 C28 C27 1.1(7) . . . . ?
C22 C23 C28 C27 178.7(5) . . . . ?
C27 C26 C29 C30 -177.6(5) . . . . ?
C25 C26 C29 C30 -0.3(5) . . . . ?
C27 C26 C29 C34 4.0(9) . . . . ?
C25 C26 C29 C34 -178.7(5) . . . . ?
C34 C29 C30 N5 179.6(4) . . . . ?
C26 C29 C30 N5 0.9(5) . . . . ?
C34 C29 C30 C31 0.1(6) . . . . ?
C26 C29 C30 C31 -178.7(4) . . . . ?
N5 C30 C31 C32 174.3(4) . . . . ?
C29 C30 C31 C32 -6.3(6) . . . . ?
N5 C30 C31 C48 -6.9(8) . . . . ?
C29 C30 C31 C48 172.6(5) . . . . ?
C30 C31 C32 N6 -175.2(4) . . . . ?
C48 C31 C32 N6 5.6(5) . . . . ?
C30 C31 C32 C33 9.5(6) . . . . ?
C48 C31 C32 C33 -169.6(4) . . . . ?
N6 C32 C33 C34 179.5(4) . . . . ?
C31 C32 C33 C34 -6.3(6) . . . . ?
N6 C32 C33 C35 -7.4(8) . . . . ?
C31 C32 C33 C35 166.8(4) . . . . ?
C32 C33 C34 N4 177.3(4) . . . . ?
C35 C33 C34 N4 2.4(5) . . . . ?
C32 C33 C34 C29 -0.5(6) . . . . ?
C35 C33 C34 C29 -175.5(4) . . . . ?
C30 C29 C34 N4 -173.9(4) . . . . ?
C26 C29 C34 N4 4.4(8) . . . . ?
C30 C29 C34 C33 3.5(6) . . . . ?
C26 C29 C34 C33 -178.2(4) . . . . ?
C32 C33 C35 C36 -3.0(9) . . . . ?
C34 C33 C35 C36 170.6(5) . . . . ?
C32 C33 C35 C40 -175.9(5) . . . . ?
C34 C33 C35 C40 -2.3(5) . . . . ?
C40 C35 C36 C37 -5.2(6) . . . . ?
C33 C35 C36 C37 -177.6(5) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C39 2.3(6) . . . . ?
C36 C37 C38 C41 -179.1(4) . . . . ?
C37 C38 C39 C40 -2.2(6) . . . . ?
C41 C38 C39 C40 179.2(4) . . . . ?
C38 C39 C40 N4 176.6(4) . . . . ?
C38 C39 C40 C35 -1.7(6) . . . . ?
C36 C35 C40 N4 -173.2(4) . . . . ?
C33 C35 C40 N4 1.4(5) . . . . ?
C36 C35 C40 C39 5.4(6) . . . . ?
C33 C35 C40 C39 -179.9(4) . . . . ?
C39 C38 C41 C42 67.0(5) . . . . ?
C37 C38 C41 C42 -111.6(5) . . . . ?
C39 C38 C41 C01C -113.1(5) . . . . ?
C37 C38 C41 C01C 68.3(5) . . . . ?
C01C C41 C42 C43 -1.6(7) . . . . ?
C38 C41 C42 C43 178.3(4) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.9(8) . . . . ?
C43 C44 C45 C01C -0.4(8) . . . . ?
C7 O1 C46 C01C -119.2(4) . . . . ?
N6 C47 C48 C49 -174.8(4) . . . . ?
C52 C47 C48 C49 4.8(6) . . . . ?
N6 C47 C48 C31 2.5(5) . . . . ?
C52 C47 C48 C31 -177.9(4) . . . . ?
C32 C31 C48 C49 171.4(5) . . . . ?
C30 C31 C48 C49 -7.5(9) . . . . ?
C32 C31 C48 C47 -4.9(4) . . . . ?
C30 C31 C48 C47 176.1(5) . . . . ?
C47 C48 C49 C50 -3.5(6) . . . . ?
C31 C48 C49 C50 -179.6(5) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C49 C50 C51 C52 3.4(7) . . . . ?
C49 C50 C51 C53 -177.4(4) . . . . ?
C50 C51 C52 C47 -2.2(6) . . . . ?
C53 C51 C52 C47 178.6(4) . . . . ?
N6 C47 C52 C51 177.6(4) . . . . ?
C48 C47 C52 C51 -2.0(7) . . . . ?
C52 C51 C53 C58 67.5(6) . . . . ?
C50 C51 C53 C58 -111.7(5) . . . . ?
C52 C51 C53 C54 -107.4(5) . . . . ?
C50 C51 C53 C54 73.4(6) . . . . ?
C58 C53 C54 C55 1.1(7) . . . . ?
C51 C53 C54 C55 176.1(4) . . . . ?
C58 C53 C54 C59 -173.7(5) . . . . ?
C51 C53 C54 C59 1.3(7) . . . . ?
C53 C54 C55 C56 -0.7(8) . . . . ?
C59 C54 C55 C56 174.1(5) . . . . ?
C54 C55 C56 C57 0.5(9) . . . . ?
C55 C56 C57 C58 -0.7(9) . . . . ?
C54 C53 C58 C57 -1.3(8) . . . . ?
C51 C53 C58 C57 -176.3(5) . . . . ?
C56 C57 C58 C53 1.1(9) . . . . ?
C55 C54 C59 O2 -95.8(5) . . . . ?
C53 C54 C59 O2 79.0(6) . . . . ?
O2 C60 C61 C62 -174.5(5) . . . . ?
C65 C60 C61 C62 6.5(7) . . . . ?
C60 C61 C62 C63 -2.6(8) . . . . ?
C61 C62 C63 C64 -2.9(8) . . . . ?
C61 C62 C63 C3 174.1(5) . . . . ?
C62 C63 C64 C65 4.7(8) . . . . ?
C3 C63 C64 C65 -172.3(5) . . . . ?
C63 C64 C65 C60 -0.8(8) . . . . ?
O2 C60 C65 C64 176.3(5) . . . . ?
C61 C60 C65 C64 -4.8(8) . . . . ?
C44 C45 C01C C41 -1.1(7) . . . . ?
C44 C45 C01C C46 175.6(5) . . . . ?
C42 C41 C01C C45 2.1(6) . . . . ?
C38 C41 C01C C45 -177.8(4) . . . . ?
C42 C41 C01C C46 -174.6(4) . . . . ?
C38 C41 C01C C46 5.6(6) . . . . ?
O1 C46 C01C C45 -105.9(5) . . . . ?
O1 C46 C01C C41 70.7(5) . . . . ?
C61 C60 O2 C59 156.0(4) . . . . ?
C65 C60 O2 C59 -25.0(7) . . . . ?
C54 C59 O2 C60 -122.0(5) . . . . ?
C3 N2 C2 N3 0.1(8) . . . . ?
C3 N2 C2 C10 -176.7(4) . . . . ?
C14 C13 O3 C16 127.6(6) . . . . ?
C12 C13 O3 C16 -54.4(9) . . . . ?
C17 C16 O3 C13 -105.4(7) . . . . ?
N2 C2 N3 C1 -1.9(7) . . . . ?
C10 C2 N3 C1 174.8(4) . . . . ?
N1 C1 N3 C2 3.4(7) . . . . ?
C4 C1 N3 C2 -173.2(4) . . . . ?
C1 N1 C3 N2 0.8(7) . . . . ?
C1 N1 C3 C63 -176.3(4) . . . . ?
C2 N2 C3 N1 0.6(7) . . . . ?
C2 N2 C3 C63 177.6(4) . . . . ?
C62 C63 C3 N1 -11.1(7) . . . . ?
C64 C63 C3 N1 165.8(5) . . . . ?
C62 C63 C3 N2 171.6(5) . . . . ?
C64 C63 C3 N2 -11.4(7) . . . . ?
C39 C40 N4 C34 -178.6(4) . . . . ?
C35 C40 N4 C34 0.0(5) . . . . ?
C39 C40 N4 C66 -13.1(6) . . . . ?
C35 C40 N4 C66 165.4(4) . . . . ?
C33 C34 N4 C40 -1.5(4) . . . . ?
C29 C34 N4 C40 176.2(4) . . . . ?
C33 C34 N4 C66 -165.2(4) . . . . ?
C29 C34 N4 C66 12.5(7) . . . . ?
C67 C66 N4 C40 92.9(5) . . . . ?
C67 C66 N4 C34 -105.0(5) . . . . ?
N1 C1 C4 C5 -1.9(7) . . . . ?
N3 C1 C4 C5 175.1(4) . . . . ?
N1 C1 C4 C9 -179.2(4) . . . . ?
N3 C1 C4 C9 -2.3(7) . . . . ?
C29 C30 N5 C25 -1.1(5) . . . . ?
C31 C30 N5 C25 178.4(4) . . . . ?
C29 C30 N5 C68 158.2(4) . . . . ?
C31 C30 N5 C68 -22.3(7) . . . . ?
C24 C25 N5 C30 179.3(4) . . . . ?
C26 C25 N5 C30 1.0(5) . . . . ?
C24 C25 N5 C68 18.3(7) . . . . ?
C26 C25 N5 C68 -160.1(4) . . . . ?
C69 C68 N5 C30 118.4(5) . . . . ?
C69 C68 N5 C25 -84.4(5) . . . . ?
C9 C4 C5 C6 3.4(7) . . . . ?
C1 C4 C5 C6 -174.1(4) . . . . ?
C52 C47 N6 C32 -178.7(4) . . . . ?
C48 C47 N6 C32 0.9(5) . . . . ?
C52 C47 N6 C70 12.8(7) . . . . ?
C48 C47 N6 C70 -167.6(4) . . . . ?
C33 C32 N6 C47 170.8(4) . . . . ?
C31 C32 N6 C47 -4.1(5) . . . . ?
C33 C32 N6 C70 -21.9(7) . . . . ?
C31 C32 N6 C70 163.2(4) . . . . ?
C71 C70 N6 C47 -78.8(5) . . . . ?
C71 C70 N6 C32 115.2(5) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C46 O1 C7 C8 159.7(4) . . . . ?
C46 O1 C7 C6 -22.4(7) . . . . ?
C5 C6 C7 O1 176.8(4) . . . . ?
C5 C6 C7 C8 -5.5(7) . . . . ?
O1 C7 C8 C9 -176.3(4) . . . . ?
C6 C7 C8 C9 5.8(7) . . . . ?
C7 C8 C9 C4 -1.4(7) . . . . ?
C5 C4 C9 C8 -3.1(7) . . . . ?
C1 C4 C9 C8 174.3(4) . . . . ?
C12 C11 C10 C15 3.0(9) . . . . ?
C12 C11 C10 C2 -172.6(5) . . . . ?
C14 C15 C10 C11 -4.1(8) . . . . ?
C14 C15 C10 C2 171.6(5) . . . . ?
N3 C2 C10 C11 1.8(7) . . . . ?
N2 C2 C10 C11 178.8(5) . . . . ?
N3 C2 C10 C15 -173.8(5) . . . . ?
N2 C2 C10 C15 3.2(7) . . . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.051



