# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cxy5030_0m
_database_code_depnum_ccdc_archive 'CCDC 2215559'
loop_
_audit_author_name
_audit_author_address
'Mupeng Luo'
;Shenzhen Institutes of Advanced Technolog, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N3 O2, 0.311(C H2 Cl2)'
_chemical_formula_sum            'C22.31 H21.62 Cl0.62 N3 O2'
_chemical_formula_weight         385.85
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.6467(11)
_cell_length_b                   14.7349(12)
_cell_length_c                   18.2076(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3929.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.43
_cell_measurement_theta_min      4.22
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8558.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1625
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            171070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         73.647
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11351
_reflns_number_total             12007
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 4839 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12007
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.045
_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)+(0.0661P)²+0.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1048
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C25 = C38A-C25A
 1.54 with sigma of 0.02
 N4-C25 \\sim N4-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) = Uanis(C25A)
Uanis(C39) = Uanis(C39A)
Uanis(C38) = Uanis(C38A)
Uanis(C42A) = Uanis(C42)
Uanis(C44A) = Uanis(C44)
Uanis(C43A) = Uanis(C43)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
4. Others
 Sof(H4B)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C25A)=Sof(H25A)=1-FVAR(1)
 Sof(H4A)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C25)=Sof(H25)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(H44)=Sof(Cl1)=Sof(Cl2)=Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3(H3A), C25(H25), C25A(H25A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C38(H38A,H38B), C1(H1A,H1B), C38A(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C20(H20), C19(H19), C18(H18), C11(H11), C21(H21), C22(H22),
 C5(H5), C6(H6A), C15(H15), C14(H14), N4(H4A), N4(H4B), N6(H6), C42(H42),
 C41(H41), C40(H40), C33(H33), C36(H36), C37(H37), C27(H27), C28(H28), C43(H43),
  C44(H44), C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C45(H45A,H45B,
 H45C)
;
_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
O2 O 0.93854(10) -0.00290(9) 0.70737(7) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.63910(9) 0.52492(11) 0.52325(8) 0.0355(3) Uani 1 1 d . . . . .
N3 N 0.86273(9) 0.35135(9) 0.62973(7) 0.0200(2) Uani 1 1 d . . . . .
H3 H 0.853905 0.402241 0.654006 0.024 Uiso 1 1 calc R U . . .
N1 N 0.77199(9) 0.54979(10) 0.46218(7) 0.0211(2) Uani 1 1 d . . . . .
H1 H 0.797705 0.573423 0.422911 0.025 Uiso 1 1 calc R U . . .
N2 N 0.84778(10) 0.37972(10) 0.42858(7) 0.0235(3) Uani 1 1 d . . . . .
C20 C 0.90304(14) 0.83483(14) 0.57710(13) 0.0362(4) Uani 1 1 d . . . . .
H20 H 0.896533 0.897092 0.589582 0.043 Uiso 1 1 calc R U . . .
C19 C 0.89563(14) 0.76854(15) 0.63087(12) 0.0361(4) Uani 1 1 d . . . . .
H19 H 0.885681 0.785548 0.680561 0.043 Uiso 1 1 calc R U . . .
C18 C 0.90272(13) 0.67726(13) 0.61227(10) 0.0302(3) Uani 1 1 d . . . . .
H18 H 0.896794 0.632263 0.649329 0.036 Uiso 1 1 calc R U . . .
C17 C 0.91850(10) 0.65108(12) 0.53953(9) 0.0225(3) Uani 1 1 d . . . . .
C16 C 0.92377(10) 0.55203(11) 0.51926(9) 0.0228(3) Uani 1 1 d . . . . .
H16A H 0.962594 0.520284 0.555614 0.027 Uiso 1 1 calc R U . . .
H16B H 0.953583 0.546348 0.470681 0.027 Uiso 1 1 calc R U . . .
C3 C 0.82961(10) 0.50470(11) 0.51622(8) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.800004 0.510075 0.565514 0.023 Uiso 1 1 calc R U . . .
C4 C 0.84370(10) 0.40502(11) 0.49924(8) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.85966(10) 0.34104(10) 0.55440(8) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.87889(10) 0.24968(10) 0.53596(8) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.89225(10) 0.20208(11) 0.60417(8) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.91132(11) 0.11172(11) 0.62113(9) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.918436 0.067753 0.583396 0.026 Uiso 1 1 calc R U . . .
C12 C 0.91966(11) 0.08763(11) 0.69467(9) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.95398(14) -0.03050(13) 0.78108(10) 0.0305(4) Uani 1 1 d . . . . .
H13A H 1.005852 0.003253 0.801318 0.046 Uiso 1 1 calc R U . . .
H13B H 0.967389 -0.095642 0.782276 0.046 Uiso 1 1 calc R U . . .
H13C H 0.899344 -0.018155 0.810505 0.046 Uiso 1 1 calc R U . . .
C9 C 0.88222(10) 0.26724(10) 0.66048(8) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.68091(11) 0.55665(13) 0.47007(10) 0.0267(3) Uani 1 1 d . . . . .
C23 C 0.63229(12) 0.60681(17) 0.40933(11) 0.0376(5) Uani 1 1 d . . . . .
H23A H 0.582127 0.569387 0.390593 0.056 Uiso 1 1 calc R U . . .
H23B H 0.675372 0.619624 0.369471 0.056 Uiso 1 1 calc R U . . .
H23C H 0.607806 0.664011 0.428470 0.056 Uiso 1 1 calc R U . . .
C21 C 0.91999(16) 0.80964(14) 0.50515(12) 0.0374(4) Uani 1 1 d . . . . .
H21 H 0.925977 0.854858 0.468268 0.045 Uiso 1 1 calc R U . . .
C22 C 0.92831(13) 0.71828(13) 0.48653(10) 0.0309(4) Uani 1 1 d . . . . .
H22 H 0.940812 0.701755 0.437115 0.037 Uiso 1 1 calc R U . . .
C5 C 0.86713(13) 0.29270(13) 0.41096(9) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.869722 0.276893 0.360419 0.032 Uiso 1 1 calc R U . . .
C6 C 0.88338(12) 0.22540(12) 0.46219(9) 0.0249(3) Uani 1 1 d . . . . .
H6A H 0.897055 0.165003 0.447631 0.030 Uiso 1 1 calc R U . . .
C15 C 0.89303(11) 0.24311(11) 0.73394(8) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.887839 0.287242 0.771741 0.026 Uiso 1 1 calc R U . . .
C14 C 0.91160(11) 0.15282(11) 0.75063(9) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.918920 0.135051 0.800433 0.026 Uiso 1 1 calc R U . . .
O3 O 0.80181(10) 0.51035(9) 0.70459(7) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.64419(11) 0.04409(11) 0.45965(9) 0.0398(3) Uani 1 1 d . . . . .
N5 N 0.65923(10) 0.34741(13) 0.81333(8) 0.0291(3) Uani 1 1 d . . . . .
N4 N 0.69300(10) 0.53907(11) 0.78954(8) 0.0271(3) Uani 1 1 d D . . . .
H4A H 0.679233 0.564586 0.831808 0.033 Uiso 0.6228(16) 1 calc R U P A 1
H4B H 0.679878 0.567090 0.830892 0.033 Uiso 0.3772(16) 1 calc R U P A 2
N6 N 0.62106(9) 0.36574(10) 0.61288(7) 0.0228(3) Uani 1 1 d . . . . .
H6 H 0.609977 0.421701 0.598546 0.027 Uiso 1 1 calc R U . . .
C42 C 0.2887(3) 0.4320(4) 0.6738(3) 0.0503(10) Uani 0.6228(16) 1 d . . P A 1
H42 H 0.233458 0.415110 0.650172 0.060 Uiso 0.6228(16) 1 calc R U P A 1
C41 C 0.3043(3) 0.4097(3) 0.7468(3) 0.0482(8) Uani 0.6228(16) 1 d . . P A 1
H41 H 0.259365 0.376566 0.773164 0.058 Uiso 0.6228(16) 1 calc R U P A 1
C40 C 0.3847(2) 0.4351(3) 0.78222(19) 0.0362(5) Uani 0.6228(16) 1 d . . P A 1
H40 H 0.394264 0.418674 0.832084 0.043 Uiso 0.6228(16) 1 calc R U P A 1
C39 C 0.45099(19) 0.4844(2) 0.74499(17) 0.0260(5) Uani 0.6228(16) 1 d . . P A 1
C38 C 0.5316(10) 0.5175(7) 0.7850(6) 0.0368(18) Uani 0.6228(16) 1 d D . P A 1
H38A H 0.529930 0.493583 0.835768 0.044 Uiso 0.6228(16) 1 calc R U P A 1
H38B H 0.528788 0.584561 0.787896 0.044 Uiso 0.6228(16) 1 calc R U P A 1
C25 C 0.6229(13) 0.490(3) 0.7490(18) 0.0297(16) Uani 0.6228(16) 1 d D . P A 1
H25 H 0.623017 0.511424 0.696931 0.036 Uiso 0.6228(16) 1 calc R U P A 1
C26 C 0.64057(11) 0.38836(13) 0.74935(9) 0.0247(3) Uani 1 1 d . . . . .
C30 C 0.63698(10) 0.33781(12) 0.68426(8) 0.0219(3) Uani 1 1 d . . . . .
C29 C 0.65066(10) 0.24264(12) 0.68540(9) 0.0230(3) Uani 1 1 d . . . . .
C32 C 0.64313(10) 0.21190(12) 0.61024(9) 0.0231(3) Uani 1 1 d . . . . .
C33 C 0.65000(12) 0.12656(13) 0.57674(10) 0.0276(3) Uani 1 1 d . . . . .
H33 H 0.661824 0.073480 0.604794 0.033 Uiso 1 1 calc R U . . .
C34 C 0.63892(12) 0.12235(13) 0.50110(11) 0.0301(3) Uani 1 1 d . . . . .
C35 C 0.66907(18) -0.03576(17) 0.49699(15) 0.0463(5) Uani 1 1 d . . . . .
H35A H 0.727700 -0.026500 0.521812 0.069 Uiso 1 1 calc R U . . .
H35B H 0.674671 -0.085713 0.461734 0.069 Uiso 1 1 calc R U . . .
H35C H 0.622165 -0.050700 0.533417 0.069 Uiso 1 1 calc R U . . .
C36 C 0.62030(12) 0.20085(15) 0.45927(10) 0.0303(4) Uani 1 1 d . . . . .
H36 H 0.612090 0.195504 0.407693 0.036 Uiso 1 1 calc R U . . .
C37 C 0.61379(11) 0.28485(13) 0.49165(9) 0.0264(3) Uani 1 1 d . . . . .
H37 H 0.601674 0.337612 0.463285 0.032 Uiso 1 1 calc R U . . .
C31 C 0.62566(10) 0.29008(12) 0.56799(8) 0.0224(3) Uani 1 1 d . . . . .
C27 C 0.67372(12) 0.25638(14) 0.81402(9) 0.0304(4) Uani 1 1 d . . . . .
H27 H 0.687495 0.228632 0.859800 0.037 Uiso 1 1 calc R U . . .
C28 C 0.66977(12) 0.20135(14) 0.75257(9) 0.0280(3) Uani 1 1 d . . . . .
H28 H 0.679711 0.137782 0.755992 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3551(2) 0.4790(2) 0.63672(19) 0.0357(6) Uani 0.6228(16) 1 d . . P A 1
H43 H 0.346068 0.493569 0.586416 0.043 Uiso 0.6228(16) 1 calc R U P A 1
C44 C 0.4360(2) 0.5060(2) 0.67142(17) 0.0303(5) Uani 0.6228(16) 1 d . . P A 1
H44 H 0.480753 0.539099 0.644788 0.036 Uiso 0.6228(16) 1 calc R U P A 1
C24 C 0.77768(12) 0.54594(12) 0.76329(9) 0.0253(3) Uani 1 1 d . . . . .
C45 C 0.84241(13) 0.60256(15) 0.80841(10) 0.0331(4) Uani 1 1 d . . . . .
H45A H 0.894544 0.565293 0.823536 0.050 Uiso 1 1 calc R U . . .
H45B H 0.810681 0.625329 0.852062 0.050 Uiso 1 1 calc R U . . .
H45C H 0.864128 0.653886 0.778968 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32637(5) 0.26018(5) 0.93866(4) 0.03458(17) Uani 0.6228(16) 1 d . . P A
1
Cl2 Cl 0.44368(6) 0.20466(7) 0.81706(5) 0.0423(2) Uani 0.6228(16) 1 d . . P A 1
C1 C 0.3370(2) 0.1902(3) 0.8611(2) 0.0407(8) Uani 0.6228(16) 1 d . . P A 1
H1A H 0.287466 0.204521 0.825942 0.049 Uiso 0.6228(16) 1 calc R U P A 1
H1B H 0.330184 0.126012 0.876091 0.049 Uiso 0.6228(16) 1 calc R U P A 1
C38A C 0.5296(17) 0.4978(14) 0.7966(11) 0.0368(18) Uani 0.3772(16) 1 d D U P A
2
H38C H 0.514700 0.563219 0.799049 0.044 Uiso 0.3772(16) 1 calc R U P A 2
H38D H 0.540471 0.476932 0.847550 0.044 Uiso 0.3772(16) 1 calc R U P A 2
C39A C 0.4420(3) 0.4458(4) 0.7661(3) 0.0260(5) Uani 0.3772(16) 1 d . . P A 2
C40A C 0.4090(4) 0.3684(4) 0.8032(3) 0.0362(5) Uani 0.3772(16) 1 d . . P A 2
H40A H 0.440893 0.346133 0.844952 0.043 Uiso 0.3772(16) 1 calc R U P A 2
C41A C 0.3300(5) 0.3241(5) 0.7794(4) 0.0482(8) Uani 0.3772(16) 1 d . . P A 2
H41A H 0.308194 0.271554 0.804073 0.058 Uiso 0.3772(16) 1 calc R U P A 2
C42A C 0.2842(4) 0.3586(6) 0.7188(4) 0.0503(10) Uani 0.3772(16) 1 d . . P A 2
H42A H 0.228759 0.330800 0.703756 0.060 Uiso 0.3772(16) 1 calc R U P A 2
C43A C 0.3160(5) 0.4304(5) 0.6805(4) 0.0357(6) Uani 0.3772(16) 1 d . . P A 2
H43A H 0.284404 0.451121 0.638144 0.043 Uiso 0.3772(16) 1 calc R U P A 2
C44A C 0.3976(3) 0.4753(4) 0.7043(3) 0.0303(5) Uani 0.3772(16) 1 d . . P A 2
H44A H 0.420859 0.525375 0.677239 0.036 Uiso 0.3772(16) 1 calc R U P A 2
C25A C 0.621(2) 0.487(5) 0.753(3) 0.0297(16) Uani 0.3772(16) 1 d D U P A 2
H25A H 0.612332 0.511425 0.702275 0.036 Uiso 0.3772(16) 1 calc R U P A 2


_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
O2 C12 1.3817(19) . ?
O2 C13 1.420(2) . ?
O1 C2 1.237(2) . ?
N3 H3 0.8800 . ?
N3 C8 1.3808(18) . ?
N3 C9 1.390(2) . ?
N1 H1 0.8800 . ?
N1 C3 1.4566(19) . ?
N1 C2 1.346(2) . ?
N2 C4 1.3409(19) . ?
N2 C5 1.352(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C20 C21 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.399(2) . ?
C17 C16 1.507(2) . ?
C17 C22 1.390(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C3 1.546(2) . ?
C3 H3A 1.0000 . ?
C3 C4 1.515(2) . ?
C4 C8 1.397(2) . ?
C8 C7 1.416(2) . ?
C7 C10 1.440(2) . ?
C7 C6 1.391(2) . ?
C10 C11 1.395(2) . ?
C10 C9 1.412(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 C14 1.405(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 C15 1.393(2) . ?
C2 C23 1.509(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C6 H6A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.391(2) . ?
C14 H14 0.9500 . ?
O3 C24 1.242(2) . ?
O4 C34 1.380(2) . ?
O4 C35 1.407(3) . ?
N5 C26 1.340(2) . ?
N5 C27 1.358(3) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C25 1.459(11) . ?
N4 C24 1.333(2) . ?
N4 C25A 1.460(18) . ?
N6 H6 0.8800 . ?
N6 C30 1.3830(19) . ?
N6 C31 1.384(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.388(7) . ?
C42 C43 1.372(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(5) . ?
C39 C38 1.471(14) . ?
C39 C44 1.394(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C25 1.544(16) . ?
C25 H25 1.0000 . ?
C25 C26 1.52(5) . ?
C26 C30 1.401(2) . ?
C26 C25A 1.49(8) . ?
C30 C29 1.417(2) . ?
C29 C32 1.446(2) . ?
C29 C28 1.394(2) . ?
C32 C33 1.401(3) . ?
C32 C31 1.409(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 C36 1.411(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.374(3) . ?
C37 H37 0.9500 . ?
C37 C31 1.403(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.400(4) . ?
C44 H44 0.9500 . ?
C24 C45 1.507(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1 C1 1.756(4) . ?
Cl2 C1 1.768(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.59(3) . ?
C38A C25A 1.56(2) . ?
C39A C40A 1.410(8) . ?
C39A C44A 1.372(7) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.398(8) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.388(11) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.350(12) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.433(8) . ?
C44A H44A 0.9500 . ?
C25A H25A 1.0000 . ?

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
C12 O2 C13 117.80(14) . . ?
C8 N3 H3 126.0 . . ?
C8 N3 C9 107.99(12) . . ?
C9 N3 H3 126.0 . . ?
C3 N1 H1 118.8 . . ?
C2 N1 H1 118.8 . . ?
C2 N1 C3 122.46(14) . . ?
C4 N2 C5 120.06(14) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.56(19) . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.21(19) . . ?
C18 C19 H19 119.9 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.64(18) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 C16 120.49(15) . . ?
C22 C17 C18 118.55(17) . . ?
C22 C17 C16 120.96(16) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C17 C16 C3 113.56(13) . . ?
H16A C16 H16B 107.7 . . ?
C3 C16 H16A 108.9 . . ?
C3 C16 H16B 108.9 . . ?
N1 C3 C16 109.59(12) . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 C4 112.54(13) . . ?
C16 C3 H3A 108.6 . . ?
C4 C3 C16 108.85(12) . . ?
C4 C3 H3A 108.6 . . ?
N2 C4 C3 118.12(13) . . ?
N2 C4 C8 119.64(14) . . ?
C8 C4 C3 122.03(13) . . ?
N3 C8 C4 130.19(14) . . ?
N3 C8 C7 109.49(13) . . ?
C4 C8 C7 120.29(13) . . ?
C8 C7 C10 106.60(13) . . ?
C6 C7 C8 118.87(14) . . ?
C6 C7 C10 134.51(15) . . ?
C11 C10 C7 133.09(14) . . ?
C11 C10 C9 120.60(13) . . ?
C9 C10 C7 106.31(13) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.32(14) . . ?
C12 C11 H11 120.8 . . ?
O2 C12 C11 115.16(14) . . ?
O2 C12 C14 123.74(14) . . ?
C11 C12 C14 121.08(15) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C9 C10 109.58(12) . . ?
N3 C9 C15 129.64(14) . . ?
C15 C9 C10 120.77(14) . . ?
O1 C2 N1 123.07(16) . . ?
O1 C2 C23 121.68(15) . . ?
N1 C2 C23 115.24(15) . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.32(18) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.68(18) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N2 C5 H5 118.1 . . ?
N2 C5 C6 123.81(15) . . ?
C6 C5 H5 118.1 . . ?
C7 C6 H6A 121.3 . . ?
C5 C6 C7 117.31(16) . . ?
C5 C6 H6A 121.3 . . ?
C9 C15 H15 120.8 . . ?
C14 C15 C9 118.42(14) . . ?
C14 C15 H15 120.8 . . ?
C12 C14 H14 119.6 . . ?
C15 C14 C12 120.78(14) . . ?
C15 C14 H14 119.6 . . ?
C34 O4 C35 116.68(18) . . ?
C26 N5 C27 118.99(16) . . ?
C25 N4 H4A 119.6 . . ?
C24 N4 H4A 119.6 . . ?
C24 N4 H4B 118.3 . . ?
C24 N4 C25 120.7(8) . . ?
C24 N4 C25A 123.4(13) . . ?
C25A N4 H4B 118.3 . . ?
C30 N6 H6 126.1 . . ?
C30 N6 C31 107.88(14) . . ?
C31 N6 H6 126.1 . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C43 C42 C41 118.3(4) . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C40 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 C44 118.6(3) . . ?
C44 C39 C38 121.8(5) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C39 C38 C25 113.4(9) . . ?
H38A C38 H38B 107.7 . . ?
C25 C38 H38A 108.9 . . ?
C25 C38 H38B 108.9 . . ?
N4 C25 C38 105.2(13) . . ?
N4 C25 H25 108.6 . . ?
N4 C25 C26 112(3) . . ?
C38 C25 H25 108.6 . . ?
C26 C25 C38 114(2) . . ?
C26 C25 H25 108.6 . . ?
N5 C26 C25 118.8(13) . . ?
N5 C26 C30 120.25(17) . . ?
N5 C26 C25A 116(2) . . ?
C30 C26 C25 120.9(13) . . ?
C30 C26 C25A 124(2) . . ?
N6 C30 C26 130.03(16) . . ?
N6 C30 C29 109.40(14) . . ?
C26 C30 C29 120.57(15) . . ?
C30 C29 C32 106.59(14) . . ?
C28 C29 C30 118.24(16) . . ?
C28 C29 C32 135.14(17) . . ?
C33 C32 C29 133.45(17) . . ?
C33 C32 C31 120.61(15) . . ?
C31 C32 C29 105.94(15) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 117.62(17) . . ?
C34 C33 H33 121.2 . . ?
O4 C34 C33 124.97(19) . . ?
O4 C34 C36 113.61(17) . . ?
C33 C34 C36 121.42(17) . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.3 . . ?
C37 C36 C34 121.33(16) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C31 117.76(17) . . ?
C31 C37 H37 121.1 . . ?
N6 C31 C32 110.18(14) . . ?
N6 C31 C37 128.56(17) . . ?
C37 C31 C32 121.25(16) . . ?
N5 C27 H27 117.8 . . ?
N5 C27 C28 124.39(16) . . ?
C28 C27 H27 117.8 . . ?
C29 C28 H28 121.2 . . ?
C27 C28 C29 117.53(18) . . ?
C27 C28 H28 121.2 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 120.1(3) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
O3 C24 N4 122.77(18) . . ?
O3 C24 C45 121.60(16) . . ?
N4 C24 C45 115.60(14) . . ?
C24 C45 H45A 109.5 . . ?
C24 C45 H45B 109.5 . . ?
C24 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl1 C1 Cl2 111.86(18) . . ?
Cl1 C1 H1A 109.2 . . ?
Cl1 C1 H1B 109.2 . . ?
Cl2 C1 H1A 109.2 . . ?
Cl2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
H38C C38A H38D 107.2 . . ?
C39A C38A H38C 107.9 . . ?
C39A C38A H38D 107.9 . . ?
C25A C38A H38C 107.9 . . ?
C25A C38A H38D 107.9 . . ?
C25A C38A C39A 117.8(16) . . ?
C40A C39A C38A 119.8(7) . . ?
C44A C39A C38A 121.0(8) . . ?
C44A C39A C40A 119.2(5) . . ?
C39A C40A H40A 119.6 . . ?
C41A C40A C39A 120.8(6) . . ?
C41A C40A H40A 119.6 . . ?
C40A C41A H41A 120.8 . . ?
C42A C41A C40A 118.4(7) . . ?
C42A C41A H41A 120.8 . . ?
C41A C42A H42A 119.0 . . ?
C43A C42A C41A 122.1(6) . . ?
C43A C42A H42A 119.0 . . ?
C42A C43A H43A 120.2 . . ?
C42A C43A C44A 119.6(6) . . ?
C44A C43A H43A 120.2 . . ?
C39A C44A C43A 119.8(6) . . ?
C39A C44A H44A 120.1 . . ?
C43A C44A H44A 120.1 . . ?
N4 C25A C26 113(4) . . ?
N4 C25A C38A 110(2) . . ?
N4 C25A H25A 109.1 . . ?
C26 C25A C38A 107(4) . . ?
C26 C25A H25A 109.1 . . ?
C38A C25A H25A 109.1 . . ?

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 C12 C14 C15 179.59(15) . . . . ?
N3 C8 C7 C10 1.33(16) . . . . ?
N3 C8 C7 C6 -177.11(14) . . . . ?
N3 C9 C15 C14 179.31(15) . . . . ?
N1 C3 C4 N2 33.90(19) . . . . ?
N1 C3 C4 C8 -151.32(13) . . . . ?
N2 C4 C8 N3 177.19(15) . . . . ?
N2 C4 C8 C7 -0.8(2) . . . . ?
N2 C5 C6 C7 0.3(3) . . . . ?
C20 C19 C18 C17 0.8(3) . . . . ?
C20 C21 C22 C17 0.9(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C18 C17 C16 -178.44(17) . . . . ?
C19 C18 C17 C22 1.0(3) . . . . ?
C18 C17 C16 C3 75.95(19) . . . . ?
C18 C17 C22 C21 -1.8(3) . . . . ?
C17 C16 C3 N1 59.37(17) . . . . ?
C17 C16 C3 C4 -177.16(13) . . . . ?
C16 C17 C22 C21 177.60(17) . . . . ?
C16 C3 C4 N2 -87.79(16) . . . . ?
C16 C3 C4 C8 87.00(16) . . . . ?
C3 N1 C2 O1 -0.5(3) . . . . ?
C3 N1 C2 C23 179.11(17) . . . . ?
C3 C4 C8 N3 2.5(2) . . . . ?
C3 C4 C8 C7 -175.52(13) . . . . ?
C4 N2 C5 C6 0.2(3) . . . . ?
C4 C8 C7 C10 179.71(13) . . . . ?
C4 C8 C7 C6 1.3(2) . . . . ?
C8 N3 C9 C10 0.29(17) . . . . ?
C8 N3 C9 C15 179.42(15) . . . . ?
C8 C7 C10 C11 178.83(16) . . . . ?
C8 C7 C10 C9 -1.11(16) . . . . ?
C8 C7 C6 C5 -1.0(2) . . . . ?
C7 C10 C11 C12 -179.60(16) . . . . ?
C7 C10 C9 N3 0.52(16) . . . . ?
C7 C10 C9 C15 -178.70(14) . . . . ?
C10 C7 C6 C5 -178.89(17) . . . . ?
C10 C11 C12 O2 179.98(14) . . . . ?
C10 C11 C12 C14 -1.7(2) . . . . ?
C10 C9 C15 C14 -1.6(2) . . . . ?
C11 C10 C9 N3 -179.43(14) . . . . ?
C11 C10 C9 C15 1.3(2) . . . . ?
C11 C12 C14 C15 1.4(2) . . . . ?
C13 O2 C12 C11 175.82(15) . . . . ?
C13 O2 C12 C14 -2.5(2) . . . . ?
C9 N3 C8 C4 -179.19(15) . . . . ?
C9 N3 C8 C7 -1.01(17) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C15 C14 C12 0.3(2) . . . . ?
C2 N1 C3 C16 -146.98(16) . . . . ?
C2 N1 C3 C4 91.76(19) . . . . ?
C21 C20 C19 C18 -1.7(3) . . . . ?
C22 C17 C16 C3 -103.45(18) . . . . ?
C5 N2 C4 C3 174.99(14) . . . . ?
C5 N2 C4 C8 0.1(2) . . . . ?
C6 C7 C10 C11 -3.1(3) . . . . ?
C6 C7 C10 C9 176.96(17) . . . . ?
O4 C34 C36 C37 -179.23(16) . . . . ?
N5 C26 C30 N6 -178.50(15) . . . . ?
N5 C26 C30 C29 1.6(2) . . . . ?
N5 C26 C25A N4 55(3) . . . . ?
N5 C26 C25A C38A -66(3) . . . . ?
N5 C27 C28 C29 0.8(3) . . . . ?
N4 C25 C26 N5 48.7(19) . . . . ?
N4 C25 C26 C30 -131.7(15) . . . . ?
N6 C30 C29 C32 0.41(17) . . . . ?
N6 C30 C29 C28 178.66(14) . . . . ?
C42 C41 C40 C39 0.6(6) . . . . ?
C42 C43 C44 C39 0.7(5) . . . . ?
C41 C42 C43 C44 -1.4(6) . . . . ?
C41 C40 C39 C38 174.6(6) . . . . ?
C41 C40 C39 C44 -1.3(5) . . . . ?
C40 C39 C38 C25 127(2) . . . . ?
C40 C39 C44 C43 0.7(4) . . . . ?
C39 C38 C25 N4 172.0(19) . . . . ?
C39 C38 C25 C26 -65(3) . . . . ?
C38 C39 C44 C43 -175.2(6) . . . . ?
C38 C25 C26 N5 -70.3(18) . . . . ?
C38 C25 C26 C30 109.3(19) . . . . ?
C25 N4 C24 O3 -1(3) . . . . ?
C25 N4 C24 C45 177(2) . . . . ?
C25 C26 C30 N6 1.9(7) . . . . ?
C25 C26 C30 C29 -178.0(7) . . . . ?
C26 N5 C27 C28 -0.7(3) . . . . ?
C26 C30 C29 C32 -179.68(13) . . . . ?
C26 C30 C29 C28 -1.4(2) . . . . ?
C30 N6 C31 C32 1.00(17) . . . . ?
C30 N6 C31 C37 179.74(15) . . . . ?
C30 C26 C25A N4 -128(3) . . . . ?
C30 C26 C25A C38A 111(3) . . . . ?
C30 C29 C32 C33 179.95(17) . . . . ?
C30 C29 C32 C31 0.19(16) . . . . ?
C30 C29 C28 C27 0.3(2) . . . . ?
C29 C32 C33 C34 -179.79(16) . . . . ?
C29 C32 C31 N6 -0.73(17) . . . . ?
C29 C32 C31 C37 -179.58(14) . . . . ?
C32 C29 C28 C27 177.88(17) . . . . ?
C32 C33 C34 O4 179.54(16) . . . . ?
C32 C33 C34 C36 -0.7(2) . . . . ?
C33 C32 C31 N6 179.47(14) . . . . ?
C33 C32 C31 C37 0.6(2) . . . . ?
C33 C34 C36 C37 1.0(3) . . . . ?
C34 C36 C37 C31 -0.4(3) . . . . ?
C35 O4 C34 C33 -4.7(3) . . . . ?
C35 O4 C34 C36 175.56(18) . . . . ?
C36 C37 C31 N6 -178.98(16) . . . . ?
C36 C37 C31 C32 -0.4(2) . . . . ?
C31 N6 C30 C26 179.24(15) . . . . ?
C31 N6 C30 C29 -0.87(17) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C27 N5 C26 C25 179.0(7) . . . . ?
C27 N5 C26 C30 -0.6(2) . . . . ?
C27 N5 C26 C25A 177.1(11) . . . . ?
C28 C29 C32 C33 2.2(3) . . . . ?
C28 C29 C32 C31 -177.62(17) . . . . ?
C43 C42 C41 C40 0.7(7) . . . . ?
C44 C39 C38 C25 -57(2) . . . . ?
C24 N4 C25 C38 -165.6(14) . . . . ?
C24 N4 C25 C26 70(3) . . . . ?
C24 N4 C25A C26 64(5) . . . . ?
C24 N4 C25A C38A -177(3) . . . . ?
C38A C39A C40A C41A 177.2(11) . . . . ?
C38A C39A C44A C43A -176.4(11) . . . . ?
C39A C38A C25A N4 -180(3) . . . . ?
C39A C38A C25A C26 -57(5) . . . . ?
C39A C40A C41A C42A -0.7(10) . . . . ?
C40A C39A C44A C43A 3.3(7) . . . . ?
C40A C41A C42A C43A 3.2(11) . . . . ?
C41A C42A C43A C44A -2.5(10) . . . . ?
C42A C43A C44A C39A -0.9(9) . . . . ?
C44A C39A C40A C41A -2.5(8) . . . . ?
C25A N4 C24 O3 2(4) . . . . ?
C25A N4 C24 C45 180(4) . . . . ?
C25A C26 C30 N6 4.0(12) . . . . ?
C25A C26 C30 C29 -175.9(12) . . . . ?
C25A C38A C39A C40A 107(4) . . . . ?
C25A C38A C39A C44A -73(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
